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*****************
* O R C A *
*****************
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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 11:59:21 2026
* Host name: algochem-pc1
* Process ID: 31812
* Working dir.: /home/kilian/NMRProject/Butadien/p_{0,7}
***********************************
***************************************
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 .... 78
-----------------------------------------------------------------
Redundant Internal Coordinates
-----------------------------------------------------------------
Definition Initial Value Approx d2E/dq
-----------------------------------------------------------------
1. B(C 1,C 0) 1.4841 0.442183
2. B(C 2,C 1) 1.4709 0.464097
3. B(C 3,C 2) 1.4724 0.461548
4. B(C 4,C 3) 1.4677 0.469615
5. B(C 5,C 4) 1.4779 0.452398
6. B(C 5,C 0) 1.3082 0.843823
7. B(H 6,C 0) 1.0851 0.366600
8. B(H 7,C 1) 1.1142 0.329499
9. B(H 8,C 1) 1.1215 0.320808
10. B(H 9,C 2) 1.1325 0.307991
11. B(H 10,C 2) 1.1322 0.308422
12. B(H 11,C 3) 1.1332 0.307258
13. B(H 12,C 3) 1.1328 0.307659
14. B(H 13,C 4) 1.1316 0.309058
15. B(H 14,C 4) 1.1116 0.332678
16. B(H 15,C 5) 1.0806 0.372775
17. A(C 1,C 0,C 5) 124.5403 0.431749
18. A(C 1,C 0,H 6) 116.7557 0.334465
19. A(C 5,C 0,H 6) 118.7041 0.373125
20. A(C 0,C 1,H 8) 104.8061 0.327162
21. A(C 0,C 1,C 2) 115.1712 0.388370
22. A(C 2,C 1,H 8) 113.9908 0.329784
23. A(C 0,C 1,H 7) 104.5422 0.328608
24. A(H 7,C 1,H 8) 103.1903 0.281717
25. A(C 2,C 1,H 7) 113.8677 0.331245
26. A(C 3,C 2,H 9) 112.3994 0.327275
27. A(C 1,C 2,H 9) 106.4750 0.327572
28. A(C 1,C 2,C 3) 120.3606 0.391289
29. A(H 9,C 2,H 10) 100.8884 0.277111
30. A(C 3,C 2,H 10) 107.8828 0.327350
31. A(C 1,C 2,H 10) 106.9837 0.327648
32. A(C 2,C 3,C 4) 120.3231 0.392099
33. A(H 11,C 3,H 12) 100.4456 0.276904
34. A(C 4,C 3,H 12) 107.5700 0.328153
35. A(C 2,C 3,H 12) 107.9250 0.327217
36. A(C 4,C 3,H 11) 106.2891 0.328082
37. A(C 2,C 3,H 11) 112.3930 0.327146
38. A(H 13,C 4,H 14) 102.3676 0.280512
39. A(C 3,C 4,H 14) 114.8124 0.332423
40. A(C 5,C 4,H 13) 104.1454 0.326383
41. A(C 3,C 4,H 13) 112.4808 0.328399
42. A(C 5,C 4,H 14) 105.7179 0.330373
43. A(C 3,C 4,C 5) 115.9020 0.390728
44. A(C 4,C 5,H 15) 117.5701 0.336671
45. A(C 0,C 5,H 15) 119.1948 0.374202
46. A(C 0,C 5,C 4) 123.2350 0.433525
47. D(H 7,C 1,C 0,C 5) -128.4006 0.014425
48. D(H 7,C 1,C 0,H 6) 51.5960 0.014425
49. D(C 2,C 1,C 0,H 6) 177.3131 0.014425
50. D(H 8,C 1,C 0,C 5) 123.3953 0.014425
51. D(C 2,C 1,C 0,C 5) -2.6835 0.014425
52. D(C 3,C 2,C 1,H 7) 120.4588 0.017016
53. D(C 3,C 2,C 1,C 0) -0.2930 0.017016
54. D(H 9,C 2,C 1,H 8) 7.8238 0.017016
55. D(H 9,C 2,C 1,H 7) -110.2126 0.017016
56. D(H 9,C 2,C 1,C 0) 129.0356 0.017016
57. D(C 3,C 2,C 1,H 8) -121.5049 0.017016
58. D(C 4,C 3,C 2,H 10) 128.7827 0.016829
59. D(C 4,C 3,C 2,H 9) -120.8724 0.016829
60. D(H 11,C 3,C 2,C 1) -120.5523 0.016829
61. D(C 4,C 3,C 2,C 1) 5.7775 0.016829
62. D(H 11,C 3,C 2,H 10) 2.4529 0.016829
63. D(H 11,C 3,C 2,H 9) 112.7979 0.016829
64. D(H 13,C 4,C 3,H 11) -119.3758 0.017426
65. D(H 13,C 4,C 3,C 2) 111.5220 0.017426
66. D(C 5,C 4,C 3,H 12) -132.1468 0.017426
67. D(C 5,C 4,C 3,H 11) 120.9560 0.017426
68. D(H 13,C 4,C 3,H 12) -12.4786 0.017426
69. D(C 5,C 4,C 3,C 2) -8.1462 0.017426
70. D(C 0,C 5,C 4,H 14) 133.8727 0.015092
71. D(C 0,C 5,C 4,H 13) -118.6465 0.015092
72. D(C 0,C 5,C 4,C 3) 5.4616 0.015092
73. D(H 15,C 5,C 0,H 6) 0.0001 0.052070
74. D(H 15,C 5,C 0,C 1) 179.9967 0.052070
75. D(C 4,C 5,C 0,H 6) -179.9968 0.052070
76. D(H 15,C 5,C 4,C 3) -174.5353 0.015092
77. D(C 4,C 5,C 0,C 1) -0.0002 0.052070
78. D(H 15,C 5,C 4,H 13) 61.3566 0.015092
-----------------------------------------------------------------
Number of atoms .... 16
Number of degrees of freedom .... 78
*************************************************************
* GEOMETRY OPTIMIZATION CYCLE 1 *
*************************************************************
---------------------------------
CARTESIAN COORDINATES (ANGSTROEM)
---------------------------------
C -0.694735 1.341369 -0.300805
C -1.487199 0.103257 -0.096739
C -0.696430 -1.111670 0.152847
C 0.774427 -1.049585 0.181027
C 1.463489 0.242897 0.086769
C 0.609270 1.408987 -0.220955
H -1.250285 2.244494 -0.531536
H -2.141481 0.038434 -0.996238
H -2.206807 0.355840 0.725464
H -1.126207 -1.588602 1.085851
H -0.997427 -1.869357 -0.632721
H 1.249857 -1.720833 -0.598416
H 1.126653 -1.556429 1.130964
H 1.983167 0.527513 1.050857
H 2.294765 0.275665 -0.650438
H 1.098943 2.358020 -0.385931
----------------------------
CARTESIAN COORDINATES (A.U.)
----------------------------
NO LB ZA FRAG MASS X Y Z
0 C 6.0000 0 12.011 -1.312859 2.534820 -0.568439
1 C 6.0000 0 12.011 -2.810399 0.195127 -0.182810
2 C 6.0000 0 12.011 -1.316062 -2.100752 0.288839
3 C 6.0000 0 12.011 1.463455 -1.983428 0.342091
4 C 6.0000 0 12.011 2.765593 0.459009 0.163970
5 C 6.0000 0 12.011 1.151353 2.662600 -0.417544
6 H 1.0000 0 1.008 -2.362696 4.241479 -1.004457
7 H 1.0000 0 1.008 -4.046813 0.072630 -1.882617
8 H 1.0000 0 1.008 -4.170261 0.672440 1.370928
9 H 1.0000 0 1.008 -2.128223 -3.002023 2.051961
10 H 1.0000 0 1.008 -1.884864 -3.532573 -1.195669
11 H 1.0000 0 1.008 2.361887 -3.251903 -1.130842
12 H 1.0000 0 1.008 2.129066 -2.941225 2.137212
13 H 1.0000 0 1.008 3.747643 0.996855 1.985832
14 H 1.0000 0 1.008 4.336477 0.520931 -1.229150
15 H 1.0000 0 1.008 2.076701 4.456012 -0.729304
--------------------------------
INTERNAL COORDINATES (ANGSTROEM)
--------------------------------
C 0 0 0 0.000000000000 0.00000000 0.00000000
C 1 0 0 1.484103584052 0.00000000 0.00000000
C 2 1 0 1.470937251580 115.17116081 0.00000000
C 3 2 1 1.472436407480 120.36055391 359.70702700
C 4 3 2 1.467719568151 120.32311263 5.77745672
C 1 2 3 1.308196184236 124.54026128 357.31647030
H 1 2 3 1.085130113160 116.75565255 177.31311572
H 2 1 3 1.114174765400 104.54223123 234.28289074
H 2 1 3 1.121450676027 104.80605979 126.07883565
H 3 2 1 1.132549719160 106.47503918 129.03564789
H 3 2 1 1.132168656430 106.98372418 236.27070613
H 4 3 2 1.133198549528 112.39296396 239.44771107
H 4 3 2 1.132843457580 107.92500847 129.60905927
H 5 4 3 1.131608219696 112.48080150 111.52199218
H 5 4 3 1.111560925388 114.81242822 228.05370864
H 6 1 2 1.080583343659 119.19483156 179.99666106
---------------------------
INTERNAL COORDINATES (A.U.)
---------------------------
C 0 0 0 0.000000000000 0.00000000 0.00000000
C 1 0 0 2.804549328229 0.00000000 0.00000000
C 2 1 0 2.779668565669 115.17116081 0.00000000
C 3 2 1 2.782501559753 120.36055391 359.70702700
C 4 3 2 2.773588025202 120.32311263 5.77745672
C 1 2 3 2.472132517646 124.54026128 357.31647030
H 1 2 3 2.050598733543 116.75565255 177.31311572
H 2 1 3 2.105485171932 104.54223123 234.28289074
H 2 1 3 2.119234650392 104.80605979 126.07883565
H 3 2 1 2.140208802261 106.47503918 129.03564789
H 3 2 1 2.139488698062 106.98372418 236.27070613
H 4 3 2 2.141434913965 112.39296396 239.44771107
H 4 3 2 2.140763887430 107.92500847 129.60905927
H 5 4 3 2.138429626120 112.48080150 111.52199218
H 5 4 3 2.100545730151 114.81242822 228.05370864
H 6 1 2 2.042006584393 119.19483156 179.99666106
---------------------
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
Atom 14H basis set group => 2
Atom 15H 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
Atom 14H basis set group => 2
Atom 15H 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 ... 16
Number of basis functions ... 134
Number of shells ... 66
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 ... 404
# of shells in Aux-J ... 140
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 = 66
=> 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 ... 2211
Shell pairs after pre-screening ... 2184
Total number of primitive shell pairs ... 7611
Primitive shell pairs kept ... 5940
la=0 lb=0: 732 shell pairs
la=1 lb=0: 824 shell pairs
la=1 lb=1: 247 shell pairs
la=2 lb=0: 228 shell pairs
la=2 lb=1: 132 shell pairs
la=2 lb=2: 21 shell pairs
Checking whether 4 symmetric matrices of dimension 134 fit in memory
:Max Core in MB = 4096.00
MB in use = 6.12
MB left = 4089.88
MB needed = 0.28
Data fit in memory = YES
Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.0 sec)
Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 238.443696954035 Eh
Diagonalization of the overlap matrix:
Smallest eigenvalue ... 3.655e-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 ... 68086
Total number of batches ... 1073
Average number of points per batch ... 63
Average number of grid points per atom ... 4255
Grids setup in 0.2 sec
Initializing property integral containers ... done ( 0.0 sec)
SHARK setup successfully completed in 0.3 seconds
Maximum memory used throughout the entire STARTUP-calculation: 18.0 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 .... 404
General Settings:
Integral files IntName .... orca
Hartree-Fock type HFTyp .... RHF
Total Charge Charge .... 0
Multiplicity Mult .... 1
Number of Electrons NEL .... 46
Basis Dimension Dim .... 134
Nuclear Repulsion ENuc .... 238.4436969540 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 = 45.994132526
EX = -33.669657798
EC = -1.505964864
EX+EC = -35.175622662
Transforming the Hamiltonian ... done ( 0.0 sec)
Diagonalizing the Hamiltonian ... done ( 0.0 sec)
Back transforming the eigenvectors ... done ( 0.0 sec)
Now organizing SCF variables ... done
------------------
INITIAL GUESS DONE ( 0.1 sec)
------------------
**** ENERGY FILE WAS UPDATED (orca.en.tmp) ****
Finished Guess after 0.5 sec
Maximum memory used throughout the entire GUESS-calculation: 8.6 MB
************************************************************
* Program running with 10 parallel MPI-processes *
* working on a common directory *
************************************************************
-------------------------------------------------------------------------------------------
ORCA LEAN-SCF
memory conserving SCF solver
-------------------------------------------------------------------------------------------
----------------------------------------D-I-I-S--------------------------------------------
Iteration Energy (Eh) Delta-E RMSDP MaxDP DIISErr Damp Time(sec)
-------------------------------------------------------------------------------------------
*** Starting incremental Fock matrix formation ***
1 -233.9386140499438795 0.00e+00 1.22e-02 6.03e-02 1.43e-01 0.700 0.1
2 -234.0280720440894413 -8.95e-02 9.04e-03 3.56e-02 6.57e-02 0.700 0.1
***Turning on AO-DIIS***
3 -234.0577282141526041 -2.97e-02 3.86e-03 1.32e-02 1.80e-02 0.700 0.1
4 -234.0756042552060592 -1.79e-02 6.11e-03 1.96e-02 1.10e-02 0.000 0.1
5 -234.1168793613083210 -4.13e-02 1.63e-03 6.78e-03 5.88e-03 0.000 0.1
*** Initializing SOSCF ***
---------------------------------------S-O-S-C-F--------------------------------------
Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec)
--------------------------------------------------------------------------------------
6 -234.1173200140441679 -4.41e-04 6.56e-04 3.21e-03 1.46e-03 0.1
*** Restarting incremental Fock matrix formation ***
7 -234.1173513704152072 -3.14e-05 4.59e-04 2.29e-03 3.09e-04 0.1
8 -234.1173520638956518 -6.93e-07 8.82e-05 4.87e-04 3.00e-04 0.1
9 -234.1173540125847978 -1.95e-06 1.04e-04 5.17e-04 8.06e-05 0.1
10 -234.1173541725209191 -1.60e-07 3.10e-05 1.51e-04 3.71e-05 0.1
11 -234.1173542389569491 -6.64e-08 1.62e-05 1.09e-04 2.76e-05 0.1
12 -234.1173542270445012 1.19e-08 9.83e-06 6.91e-05 4.69e-05 0.1
13 -234.1173542442711266 -1.72e-08 4.49e-06 2.35e-05 5.34e-06 0.1
14 -234.1173542442737983 -2.67e-12 2.69e-06 1.18e-05 6.52e-06 0.1
**** Energy Check signals convergence ****
*****************************************************
* SUCCESS *
* SCF CONVERGED AFTER 14 CYCLES *
*****************************************************
**** ENERGY FILE WAS UPDATED (orca.en.tmp) ****
----------------
TOTAL SCF ENERGY
----------------
Total Energy : -234.11735424557898 Eh -6370.65709 eV
Components:
Nuclear Repulsion : 238.44369695403483 Eh 6488.38286 eV
Electronic Energy : -472.56105119961381 Eh -12859.03994 eV
One Electron Energy: -786.37828159401170 Eh -21398.44092 eV
Two Electron Energy: 313.81723039439788 Eh 8539.40097 eV
Virial components:
Potential Energy : -465.83015732776147 Eh -12675.88301 eV
Kinetic Energy : 231.71280308218249 Eh 6305.22592 eV
Virial Ratio : 2.01037729090241
DFT components:
N(Alpha) : 23.000000569087 electrons
N(Beta) : 23.000000569087 electrons
N(Total) : 46.000001138174 electrons
E(X) : -34.463198229006 Eh
E(C) : -1.516739825746 Eh
E(XC) : -35.979938054752 Eh
---------------
SCF CONVERGENCE
---------------
Last Energy change ... 2.6716e-12 Tolerance : 1.0000e-08
Last MAX-Density change ... 1.1758e-05 Tolerance : 1.0000e-07
Last RMS-Density change ... 2.6927e-06 Tolerance : 5.0000e-09
Last DIIS Error ... 1.4604e-03 Tolerance : 5.0000e-07
Last Orbital Gradient ... 6.5250e-06 Tolerance : 1.0000e-05
Last Orbital Rotation ... 4.7445e-06 Tolerance : 1.0000e-05
----------------
ORBITAL ENERGIES
----------------
NO OCC E(Eh) E(eV)
0 2.0000 -9.889607 -269.1099
1 2.0000 -9.889592 -269.1095
2 2.0000 -9.889417 -269.1047
3 2.0000 -9.889134 -269.0970
4 2.0000 -9.873474 -268.6709
5 2.0000 -9.872758 -268.6514
6 2.0000 -0.756954 -20.5978
7 2.0000 -0.672490 -18.2994
8 2.0000 -0.666809 -18.1448
9 2.0000 -0.552075 -15.0227
10 2.0000 -0.533382 -14.5141
11 2.0000 -0.444741 -12.1020
12 2.0000 -0.422807 -11.5052
13 2.0000 -0.407867 -11.0986
14 2.0000 -0.380745 -10.3606
15 2.0000 -0.370674 -10.0866
16 2.0000 -0.345742 -9.4081
17 2.0000 -0.334615 -9.1053
18 2.0000 -0.323466 -8.8020
19 2.0000 -0.283514 -7.7148
20 2.0000 -0.264927 -7.2090
21 2.0000 -0.245731 -6.6867
22 2.0000 -0.200150 -5.4464
23 0.0000 0.010390 0.2827
24 0.0000 0.020097 0.5469
25 0.0000 0.035085 0.9547
26 0.0000 0.062267 1.6944
27 0.0000 0.071610 1.9486
28 0.0000 0.092075 2.5055
29 0.0000 0.106025 2.8851
30 0.0000 0.108621 2.9557
31 0.0000 0.140565 3.8250
32 0.0000 0.152930 4.1614
33 0.0000 0.194520 5.2931
*Only the first 10 virtual orbitals were printed.
********************************
* MULLIKEN POPULATION ANALYSIS *
********************************
-----------------------
MULLIKEN ATOMIC CHARGES
-----------------------
0 C : -0.133504
1 C : 0.084669
2 C : -0.001802
3 C : 0.002764
4 C : 0.072708
5 C : -0.116723
6 H : -0.018217
7 H : 0.017431
8 H : 0.020928
9 H : 0.014405
10 H : 0.013668
11 H : 0.016512
12 H : 0.011397
13 H : 0.021444
14 H : 0.015091
15 H : -0.020770
Sum of atomic charges: -0.0000000
--------------------------------
MULLIKEN REDUCED ORBITAL CHARGES
--------------------------------
0 C s : 3.184404 s : 3.184404
pz : 1.026181 p : 2.913533
px : 0.974077
py : 0.913275
dz2 : 0.002159 d : 0.035567
dxz : 0.008399
dyz : 0.002729
dx2y2 : 0.009405
dxy : 0.012875
1 C s : 2.871064 s : 2.871064
pz : 0.996553 p : 3.007916
px : 1.041609
py : 0.969754
dz2 : 0.004449 d : 0.036351
dxz : 0.009124
dyz : 0.006786
dx2y2 : 0.007899
dxy : 0.008094
2 C s : 2.946851 s : 2.946851
pz : 1.023691 p : 3.019610
px : 0.969682
py : 1.026237
dz2 : 0.004196 d : 0.035341
dxz : 0.007676
dyz : 0.006819
dx2y2 : 0.008167
dxy : 0.008482
3 C s : 2.944219 s : 2.944219
pz : 1.022620 p : 3.017547
px : 0.975464
py : 1.019463
dz2 : 0.004317 d : 0.035469
dxz : 0.007402
dyz : 0.006817
dx2y2 : 0.007932
dxy : 0.009001
4 C s : 2.880146 s : 2.880146
pz : 1.001272 p : 3.010482
px : 1.036293
py : 0.972917
dz2 : 0.004602 d : 0.036665
dxz : 0.008285
dyz : 0.007419
dx2y2 : 0.008319
dxy : 0.008041
5 C s : 3.183591 s : 3.183591
pz : 1.024172 p : 2.897412
px : 0.983256
py : 0.889984
dz2 : 0.002541 d : 0.035720
dxz : 0.008596
dyz : 0.002253
dx2y2 : 0.009947
dxy : 0.012383
6 H s : 0.995311 s : 0.995311
pz : 0.005543 p : 0.022906
px : 0.006789
py : 0.010574
7 H s : 0.959794 s : 0.959794
pz : 0.010522 p : 0.022775
px : 0.007769
py : 0.004484
8 H s : 0.956616 s : 0.956616
pz : 0.009454 p : 0.022456
px : 0.008165
py : 0.004837
9 H s : 0.963668 s : 0.963668
pz : 0.010399 p : 0.021927
px : 0.005150
py : 0.006379
10 H s : 0.964032 s : 0.964032
pz : 0.008907 p : 0.022300
px : 0.005113
py : 0.008280
11 H s : 0.961461 s : 0.961461
pz : 0.008974 p : 0.022026
px : 0.005424
py : 0.007628
12 H s : 0.966418 s : 0.966418
pz : 0.010583 p : 0.022185
px : 0.005287
py : 0.006315
13 H s : 0.956242 s : 0.956242
pz : 0.010786 p : 0.022314
px : 0.006663
py : 0.004865
14 H s : 0.962174 s : 0.962174
pz : 0.009023 p : 0.022735
px : 0.009514
py : 0.004197
15 H s : 0.997636 s : 0.997636
pz : 0.005410 p : 0.023134
px : 0.006230
py : 0.011494
*******************************
* LOEWDIN POPULATION ANALYSIS *
*******************************
----------------------
LOEWDIN ATOMIC CHARGES
----------------------
0 C : -0.060419
1 C : -0.052893
2 C : -0.059344
3 C : -0.059390
4 C : -0.053745
5 C : -0.060656
6 H : 0.021577
7 H : 0.037673
8 H : 0.039183
9 H : 0.035821
10 H : 0.038933
11 H : 0.036701
12 H : 0.038069
13 H : 0.040344
14 H : 0.036204
15 H : 0.021942
-------------------------------
LOEWDIN REDUCED ORBITAL CHARGES
-------------------------------
0 C s : 2.858413 s : 2.858413
pz : 1.001046 p : 3.107171
px : 1.087747
py : 1.018377
dz2 : 0.005657 d : 0.094836
dxz : 0.017826
dyz : 0.005400
dx2y2 : 0.027824
dxy : 0.038129
1 C s : 2.824763 s : 2.824763
pz : 1.053122 p : 3.132938
px : 1.038719
py : 1.041097
dz2 : 0.012255 d : 0.095191
dxz : 0.025918
dyz : 0.013425
dx2y2 : 0.018716
dxy : 0.024878
2 C s : 2.826941 s : 2.826941
pz : 1.067046 p : 3.138951
px : 1.033153
py : 1.038752
dz2 : 0.011985 d : 0.093452
dxz : 0.016453
dyz : 0.018785
dx2y2 : 0.023613
dxy : 0.022616
3 C s : 2.826591 s : 2.826591
pz : 1.067357 p : 3.138952
px : 1.032897
py : 1.038698
dz2 : 0.012474 d : 0.093848
dxz : 0.016146
dyz : 0.018070
dx2y2 : 0.023671
dxy : 0.023487
4 C s : 2.824649 s : 2.824649
pz : 1.052522 p : 3.133027
px : 1.039450
py : 1.041055
dz2 : 0.012898 d : 0.096070
dxz : 0.023445
dyz : 0.014899
dx2y2 : 0.020223
dxy : 0.024604
5 C s : 2.856210 s : 2.856210
pz : 0.999949 p : 3.108870
px : 1.088642
py : 1.020279
dz2 : 0.006431 d : 0.095575
dxz : 0.018294
dyz : 0.004495
dx2y2 : 0.029090
dxy : 0.037266
6 H s : 0.908808 s : 0.908808
pz : 0.017263 p : 0.069615
px : 0.019124
py : 0.033227
7 H s : 0.897577 s : 0.897577
pz : 0.029981 p : 0.064749
px : 0.021822
py : 0.012946
8 H s : 0.897412 s : 0.897412
pz : 0.026201 p : 0.063405
px : 0.023066
py : 0.014137
9 H s : 0.903104 s : 0.903104
pz : 0.029116 p : 0.061075
px : 0.014877
py : 0.017082
10 H s : 0.899627 s : 0.899627
pz : 0.024427 p : 0.061439
px : 0.013630
py : 0.023383
11 H s : 0.902226 s : 0.902226
pz : 0.024311 p : 0.061073
px : 0.015644
py : 0.021119
12 H s : 0.900752 s : 0.900752
pz : 0.029676 p : 0.061179
px : 0.014205
py : 0.017298
13 H s : 0.897518 s : 0.897518
pz : 0.030408 p : 0.062139
px : 0.017728
py : 0.014003
14 H s : 0.898843 s : 0.898843
pz : 0.024892 p : 0.064952
px : 0.027591
py : 0.012469
15 H s : 0.907686 s : 0.907686
pz : 0.016932 p : 0.070372
px : 0.017822
py : 0.035619
*****************************
* 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 6.1335 6.0000 -0.1335 4.0604 4.0604 0.0000
1 C 5.9153 6.0000 0.0847 4.0077 4.0077 -0.0000
2 C 6.0018 6.0000 -0.0018 4.1793 4.1793 -0.0000
3 C 5.9972 6.0000 0.0028 4.1773 4.1773 -0.0000
4 C 5.9273 6.0000 0.0727 4.0121 4.0121 0.0000
5 C 6.1167 6.0000 -0.1167 4.0551 4.0551 0.0000
6 H 1.0182 1.0000 -0.0182 0.9801 0.9801 -0.0000
7 H 0.9826 1.0000 0.0174 0.9740 0.9740 -0.0000
8 H 0.9791 1.0000 0.0209 0.9741 0.9741 -0.0000
9 H 0.9856 1.0000 0.0144 0.9693 0.9693 -0.0000
10 H 0.9863 1.0000 0.0137 0.9686 0.9686 -0.0000
11 H 0.9835 1.0000 0.0165 0.9691 0.9691 -0.0000
12 H 0.9886 1.0000 0.0114 0.9686 0.9686 -0.0000
13 H 0.9786 1.0000 0.0214 0.9726 0.9726 0.0000
14 H 0.9849 1.0000 0.0151 0.9743 0.9743 0.0000
15 H 1.0208 1.0000 -0.0208 0.9802 0.9802 -0.0000
Mayer bond orders larger than 0.100000
B( 0-C , 1-C ) : 1.0517 B( 0-C , 5-C ) : 1.9117 B( 0-C , 6-H ) : 0.9639
B( 1-C , 2-C ) : 1.1291 B( 1-C , 7-H ) : 0.9008 B( 1-C , 8-H ) : 0.9010
B( 2-C , 3-C ) : 1.1526 B( 2-C , 9-H ) : 0.9199 B( 2-C , 10-H ) : 0.9158
B( 3-C , 4-C ) : 1.1297 B( 3-C , 11-H ) : 0.9209 B( 3-C , 12-H ) : 0.9155
B( 4-C , 5-C ) : 1.0532 B( 4-C , 13-H ) : 0.8931 B( 4-C , 14-H ) : 0.9067
B( 5-C , 15-H ) : 0.9670
-------
TIMINGS
-------
Total SCF time: 0 days 0 hours 0 min 1 sec
Total time .... 1.589 sec
Sum of individual times .... 1.505 sec ( 94.7%)
SCF preparation .... 0.430 sec ( 27.1%)
Fock matrix formation .... 0.955 sec ( 60.1%)
Startup .... 0.002 sec ( 0.2% of F)
Split-RI-J .... 0.248 sec ( 26.0% of F)
XC integration .... 0.716 sec ( 75.0% of F)
XC Preparation .... 0.000 sec ( 0.0% of XC)
Basis function eval. .... 0.182 sec ( 25.5% of XC)
Density eval. .... 0.092 sec ( 12.8% of XC)
XC-Functional eval. .... 0.034 sec ( 4.7% of XC)
XC-Potential eval. .... 0.118 sec ( 16.5% of XC)
Diagonalization .... 0.000 sec ( 0.0%)
Density matrix formation .... 0.015 sec ( 1.0%)
Total Energy calculation .... 0.009 sec ( 0.6%)
Population analysis .... 0.005 sec ( 0.3%)
Orbital Transformation .... 0.007 sec ( 0.5%)
Orbital Orthonormalization .... 0.000 sec ( 0.0%)
DIIS solution .... 0.041 sec ( 2.6%)
SOSCF solution .... 0.041 sec ( 2.6%)
Finished LeanSCF after 1.6 sec
Maximum memory used throughout the entire LEANSCF-calculation: 8.5 MB
-------------------------------------------------------------------------------
DFT DISPERSION CORRECTION
DFTD4 V3.4.0
-------------------------------------------------------------------------------
The PBE functional is recognized
Active option DFTDOPT ... 5
------------------------- ----------------
Dispersion correction -0.013160132
------------------------- ----------------
------------------------- --------------------
FINAL SINGLE POINT ENERGY -234.130514377879
------------------------- --------------------
************************************************************
* 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 : -0.000184750 0.000313408 -0.000070391
2 C : -0.000368128 0.000005619 -0.000020096
3 C : -0.000177043 -0.000295496 0.000038836
4 C : 0.000198235 -0.000279240 0.000050638
5 C : 0.000363497 0.000040788 0.000030636
6 C : 0.000165288 0.000332229 -0.000047370
7 H : -0.000051640 0.000097823 -0.000023328
8 H : -0.000103076 0.000002177 -0.000034774
9 H : -0.000107090 0.000012274 0.000022659
10 H : -0.000058114 -0.000088961 0.000043824
11 H : -0.000051151 -0.000098327 -0.000017181
12 H : 0.000064884 -0.000093399 -0.000016131
13 H : 0.000057684 -0.000085206 0.000044998
14 H : 0.000100821 0.000021834 0.000035588
15 H : 0.000105676 0.000012294 -0.000020714
16 H : 0.000044908 0.000102181 -0.000017193
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 ... 0.0009553550
RMS gradient ... 0.0001378936
MAX gradient ... 0.0003681283
------------------
CARTESIAN GRADIENT
------------------
1 C : 0.031383009 -0.002533060 0.003086985
2 C : 0.027657461 -0.042323491 0.007414181
3 C : 0.043616679 0.057419214 -0.001033544
4 C : -0.046679621 0.054079182 -0.012869207
5 C : -0.031499995 -0.046174650 -0.012113347
6 C : -0.025658425 -0.000004928 0.000556769
7 H : 0.008134051 -0.010108288 0.002263233
8 H : 0.001500680 0.005689543 -0.001042630
9 H : -0.001699070 0.006327920 0.001578628
10 H : -0.010615184 -0.004308357 0.007600704
11 H : -0.003213255 -0.006878046 -0.008249813
12 H : 0.011785205 -0.005729639 -0.005545954
13 H : 0.003221727 -0.005020437 0.009967793
14 H : 0.001946993 0.005883680 0.005975701
15 H : -0.001300882 0.006850109 0.000581214
16 H : -0.008579375 -0.013168752 0.001829287
Difference to translation invariance:
: 0.0000000000 0.0000000000 -0.0000000000
Difference to rotation invariance:
: 0.0001184520 0.0000211563 -0.0001168615
Norm of the Cartesian gradient ... 0.1388939798
RMS gradient ... 0.0200476192
MAX gradient ... 0.0574192142
-------
TIMINGS
-------
Total SCF gradient time .... 0.346 sec
Densities .... 0.000 sec ( 0.1%)
One electron gradient .... 0.011 sec ( 3.1%)
RI-J Coulomb gradient .... 0.080 sec ( 23.2%)
XC gradient .... 0.215 sec ( 62.0%)
Maximum memory used throughout the entire SCFGRAD-calculation: 28.5 MB
------------------------------------------------------------------------------
ORCA GEOMETRY RELAXATION STEP
------------------------------------------------------------------------------
Reading the OPT-File .... done
Getting information on internals .... done
Copying old internal coords+grads .... done
Making the new internal coordinates .... (2022 redundants) done
Validating the new internal coordinates .... (2022 redundants) done
Calculating the B-matrix .... done
Calculating the G,G- and P matrices .... done
Transforming gradient to internals .... done
Projecting the internal gradient .... done
Number of atoms .... 16
Number of internal coordinates .... 78
Current Energy .... -234.130514378 Eh
Current gradient norm .... 0.138893980 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 .... 0.973419910
Lowest eigenvalues of augmented Hessian:
-0.023397497 0.016052091 0.017080496 0.025938583 0.029232240
Length of the computed step .... 0.235281486
The final length of the internal step .... 0.235281486
Converting the step to Cartesian space:
Initial RMS(Int)= 0.0266403823
Transforming coordinates:
Iter 0: RMS(Cart)= 0.0436972058 RMS(Int)= 1.0052239726
done
Storing new coordinates .... done
.--------------------.
----------------------|Geometry convergence|-------------------------
Item value Tolerance Converged
---------------------------------------------------------------------
RMS gradient 0.0121560102 0.0001000000 NO
MAX gradient 0.0491746320 0.0003000000 NO
RMS step 0.0266403823 0.0020000000 NO
MAX step 0.0977311028 0.0040000000 NO
-------------------------------------------------------------------------
........................................................
Max(Bonds) 0.0517 Max(Angles) 1.59
Max(Dihed) 2.27 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) 1.4841 -0.016406 0.0187 1.5028
2. B(C 2,C 1) 1.4709 -0.047276 0.0508 1.5217
3. B(C 3,C 2) 1.4724 -0.047928 0.0517 1.5242
4. B(C 4,C 3) 1.4677 -0.047994 0.0515 1.5193
5. B(C 5,C 4) 1.4779 -0.019735 0.0225 1.5004
6. B(C 5,C 0) 1.3082 -0.049175 0.0303 1.3385
7. B(H 6,C 0) 1.0851 -0.013058 0.0177 1.1028
8. B(H 7,C 1) 1.1142 -0.000370 0.0006 1.1147
9. B(H 8,C 1) 1.1215 0.003672 -0.0056 1.1158
10. B(H 9,C 2) 1.1325 0.012105 -0.0193 1.1132
11. B(H 10,C 2) 1.1322 0.011180 -0.0178 1.1143
12. B(H 11,C 3) 1.1332 0.012151 -0.0194 1.1138
13. B(H 12,C 3) 1.1328 0.011608 -0.0186 1.1143
14. B(H 13,C 4) 1.1316 0.007465 -0.0119 1.1197
15. B(H 14,C 4) 1.1116 -0.001157 0.0017 1.1133
16. B(H 15,C 5) 1.0806 -0.015733 0.0210 1.1016
17. A(C 1,C 0,C 5) 124.54 0.000113 0.06 124.60
18. A(C 1,C 0,H 6) 116.76 0.001638 -0.29 116.47
19. A(C 5,C 0,H 6) 118.70 -0.001751 0.23 118.93
20. A(C 0,C 1,H 8) 104.81 -0.002338 0.82 105.62
21. A(C 0,C 1,C 2) 115.17 -0.003834 0.70 115.88
22. A(C 2,C 1,H 8) 113.99 0.005570 -1.20 112.79
23. A(C 0,C 1,H 7) 104.54 -0.004251 1.12 105.66
24. A(H 7,C 1,H 8) 103.19 -0.001228 -0.22 102.97
25. A(C 2,C 1,H 7) 113.87 0.005200 -1.04 112.83
26. A(C 3,C 2,H 9) 112.40 0.004137 -1.19 111.21
27. A(C 1,C 2,H 9) 106.48 -0.005849 1.02 107.50
28. A(C 1,C 2,C 3) 120.36 0.004007 -0.85 119.51
29. A(H 9,C 2,H 10) 100.89 -0.000464 0.39 101.28
30. A(C 3,C 2,H 10) 107.88 -0.000919 0.40 108.29
31. A(C 1,C 2,H 10) 106.98 -0.001837 0.50 107.48
32. A(C 2,C 3,C 4) 120.32 0.004194 -0.82 119.51
33. A(H 11,C 3,H 12) 100.45 -0.000594 0.47 100.91
34. A(C 4,C 3,H 12) 107.57 -0.001630 0.51 108.08
35. A(C 2,C 3,H 12) 107.93 -0.002292 0.58 108.50
36. A(C 4,C 3,H 11) 106.29 -0.006147 0.99 107.28
37. A(C 2,C 3,H 11) 112.39 0.005466 -1.44 110.95
38. A(H 13,C 4,H 14) 102.37 0.000731 -0.12 102.25
39. A(C 3,C 4,H 14) 114.81 0.007581 -1.59 113.23
40. A(C 5,C 4,H 13) 104.15 -0.004010 1.14 105.28
41. A(C 3,C 4,H 13) 112.48 0.003289 -0.48 112.00
42. A(C 5,C 4,H 14) 105.72 -0.007477 0.98 106.70
43. A(C 3,C 4,C 5) 115.90 -0.001214 0.29 116.19
44. A(C 4,C 5,H 15) 117.57 0.003299 -0.55 117.02
45. A(C 0,C 5,H 15) 119.19 -0.000091 -0.01 119.19
46. A(C 0,C 5,C 4) 123.24 -0.003208 0.56 123.79
47. D(H 7,C 1,C 0,C 5) -128.40 -0.000713 -0.31 -128.72
48. D(H 7,C 1,C 0,H 6) 51.60 -0.000838 0.05 51.65
49. D(C 2,C 1,C 0,H 6) 177.31 0.000074 0.04 177.35
50. D(H 8,C 1,C 0,C 5) 123.40 0.003019 -0.77 122.62
51. D(C 2,C 1,C 0,C 5) -2.68 0.000200 -0.33 -3.01
52. D(C 3,C 2,C 1,H 7) 120.46 -0.004769 1.58 122.04
53. D(C 3,C 2,C 1,C 0) -0.29 -0.000151 0.34 0.05
54. D(H 9,C 2,C 1,H 8) 7.82 0.005153 -1.80 6.03
55. D(H 9,C 2,C 1,H 7) -110.21 -0.001185 0.15 -110.06
56. D(H 9,C 2,C 1,C 0) 129.04 0.003433 -1.10 127.94
57. D(C 3,C 2,C 1,H 8) -121.50 0.001569 -0.36 -121.87
58. D(C 4,C 3,C 2,H 10) 128.78 -0.000127 0.40 129.19
59. D(C 4,C 3,C 2,H 9) -120.87 0.000862 0.51 -120.37
60. D(H 11,C 3,C 2,C 1) -120.55 -0.000204 0.77 -119.79
61. D(C 4,C 3,C 2,C 1) 5.78 0.000192 -0.01 5.77
62. D(H 11,C 3,C 2,H 10) 2.45 -0.000523 1.17 3.63
63. D(H 11,C 3,C 2,H 9) 112.80 0.000465 1.28 114.08
64. D(H 13,C 4,C 3,H 11) -119.38 0.001996 -0.90 -120.28
65. D(H 13,C 4,C 3,C 2) 111.52 -0.003343 0.88 112.41
66. D(C 5,C 4,C 3,H 12) -132.15 0.001779 -1.12 -133.27
67. D(C 5,C 4,C 3,H 11) 120.96 0.005681 -2.27 118.69
68. D(H 13,C 4,C 3,H 12) -12.48 -0.001905 0.24 -12.24
69. D(C 5,C 4,C 3,C 2) -8.15 0.000341 -0.48 -8.63
70. D(C 0,C 5,C 4,H 14) 133.87 0.002085 -0.45 133.42
71. D(C 0,C 5,C 4,H 13) -118.65 -0.001253 0.19 -118.45
72. D(C 0,C 5,C 4,C 3) 5.46 -0.000850 0.63 6.09
73. D(H 15,C 5,C 0,H 6) 0.00 -0.000409 -0.02 -0.02
74. D(H 15,C 5,C 0,C 1) 180.00 -0.000537 0.35 180.35
75. D(C 4,C 5,C 0,H 6) -180.00 0.000471 -0.55 -180.54
76. D(H 15,C 5,C 4,C 3) -174.54 0.000016 0.11 -174.43
77. D(C 4,C 5,C 0,C 1) -0.00 0.000343 -0.17 -0.17
78. D(H 15,C 5,C 4,H 13) 61.36 -0.000386 -0.33 61.03
----------------------------------------------------------------------------
Geometry step timings:
Preparation and reading OPT file: 0.000 s ( 0.353 %)
Internal coordinates : 0.000 s ( 0.457 %)
B/P matrices and projection : 0.000 s ( 9.214 %)
Hessian update/contruction : 0.000 s ( 3.445 %)
Making the step : 0.000 s ( 7.968 %)
Converting the step to Cartesian: 0.000 s ( 0.975 %)
Storing new data : 0.000 s ( 0.457 %)
Checking convergence : 0.000 s ( 0.415 %)
Final printing : 0.004 s (76.676 %)
Total time : 0.005 s
Time for energy+gradient : 4.757 s
Time for complete geometry iter : 5.393 s
*************************************************************
* GEOMETRY OPTIMIZATION CYCLE 2 *
*************************************************************
---------------------------------
CARTESIAN COORDINATES (ANGSTROEM)
---------------------------------
C -0.712334 1.370103 -0.312898
C -1.518705 0.119172 -0.104948
C -0.720464 -1.149899 0.155754
C 0.802003 -1.085476 0.191568
C 1.496617 0.262537 0.098432
C 0.621531 1.437415 -0.225507
H -1.278749 2.286900 -0.547277
H -2.182228 0.036873 -0.996904
H -2.234243 0.356157 0.717771
H -1.125761 -1.615358 1.082221
H -1.020729 -1.898211 -0.613415
H 1.246817 -1.741058 -0.591245
H 1.155732 -1.593434 1.118117
H 2.014252 0.534389 1.053385
H 2.333662 0.275253 -0.635452
H 1.122600 2.404638 -0.389602
----------------------------
CARTESIAN COORDINATES (A.U.)
----------------------------
NO LB ZA FRAG MASS X Y Z
0 C 6.0000 0 12.011 -1.346116 2.589120 -0.591291
1 C 6.0000 0 12.011 -2.869937 0.225203 -0.198322
2 C 6.0000 0 12.011 -1.361481 -2.172995 0.294333
3 C 6.0000 0 12.011 1.515566 -2.051253 0.362010
4 C 6.0000 0 12.011 2.828196 0.496124 0.186009
5 C 6.0000 0 12.011 1.174523 2.716321 -0.426146
6 H 1.0000 0 1.008 -2.416485 4.321614 -1.034203
7 H 1.0000 0 1.008 -4.123813 0.069679 -1.883875
8 H 1.0000 0 1.008 -4.222108 0.673039 1.356390
9 H 1.0000 0 1.008 -2.127380 -3.052584 2.045101
10 H 1.0000 0 1.008 -1.928897 -3.587100 -1.159186
11 H 1.0000 0 1.008 2.356142 -3.290123 -1.117292
12 H 1.0000 0 1.008 2.184017 -3.011154 2.112935
13 H 1.0000 0 1.008 3.806384 1.009849 1.990609
14 H 1.0000 0 1.008 4.409983 0.520153 -1.200830
15 H 1.0000 0 1.008 2.121407 4.544107 -0.736242
--------------------------------
INTERNAL COORDINATES (ANGSTROEM)
--------------------------------
C 0 0 0 0.000000000000 0.00000000 0.00000000
C 1 0 0 1.502766121731 0.00000000 0.00000000
C 2 1 0 1.521741308795 115.87683885 0.00000000
C 3 2 1 1.524250488246 119.51960010 0.04042355
C 4 3 2 1.519310197263 119.51920923 5.77532994
C 1 2 3 1.338418079491 124.58265090 356.99061937
H 1 2 3 1.102848544074 116.47504433 177.35500521
H 2 1 3 1.114729261104 105.67194732 234.28983084
H 2 1 3 1.115805422160 105.62479524 125.62757056
H 3 2 1 1.113219559179 107.47524646 127.92790863
H 3 2 1 1.114338455185 107.48361928 236.23612200
H 4 3 2 1.113751642671 110.94818473 240.20483959
H 4 3 2 1.114288795759 108.50254913 130.21287761
H 5 4 3 1.119725281457 111.99242719 112.40446407
H 5 4 3 1.113279879625 113.22193288 227.35897776
H 6 1 2 1.101597930222 119.19219971 180.35102505
---------------------------
INTERNAL COORDINATES (A.U.)
---------------------------
C 0 0 0 0.000000000000 0.00000000 0.00000000
C 1 0 0 2.839816413406 0.00000000 0.00000000
C 2 1 0 2.875674320298 115.87683885 0.00000000
C 3 2 1 2.880415982281 119.51960010 0.04042355
C 4 3 2 2.871080185300 119.51920923 5.77532994
C 1 2 3 2.529243622927 124.58265090 356.99061937
H 1 2 3 2.084081715494 116.47504433 177.35500521
H 2 1 3 2.106533016954 105.67194732 234.28983084
H 2 1 3 2.108566666626 105.62479524 125.62757056
H 3 2 1 2.103680093772 107.47524646 127.92790863
H 3 2 1 2.105794500796 107.48361928 236.23612200
H 4 3 2 2.104685585853 110.94818473 240.20483959
H 4 3 2 2.105700658082 108.50254913 130.21287761
H 5 4 3 2.115974127181 111.99242719 112.40446407
H 5 4 3 2.103794082896 113.22193288 227.35897776
H 6 1 2 2.081718397813 119.19219971 180.35102505
************************************************************
* 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 ... 16
Number of basis functions ... 134
Number of shells ... 66
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 ... 404
# of shells in Aux-J ... 140
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 = 66
=> 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 ... 2211
Shell pairs after pre-screening ... 2181
Total number of primitive shell pairs ... 7611
Primitive shell pairs kept ... 5869
la=0 lb=0: 732 shell pairs
la=1 lb=0: 821 shell pairs
la=1 lb=1: 247 shell pairs
la=2 lb=0: 228 shell pairs
la=2 lb=1: 132 shell pairs
la=2 lb=2: 21 shell pairs
Checking whether 4 symmetric matrices of dimension 134 fit in memory
:Max Core in MB = 4096.00
MB in use = 6.25
MB left = 4089.75
MB needed = 0.28
Data fit in memory = YES
Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.0 sec)
Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 233.906992836176 Eh
Diagonalization of the overlap matrix:
Smallest eigenvalue ... 4.768e-04
Time for diagonalization ... 0.002 sec
Threshold for overlap eigenvalues ... 1.000e-07
Number of eigenvalues below threshold ... 0
Time for construction of square roots ... 0.000 sec
Total time needed ... 0.002 sec
-------------------
DFT GRID GENERATION
-------------------
General Integration Accuracy IntAcc ... 4.388
Radial Grid Type RadialGrid ... OptM3 with GC (2021)
Angular Grid (max. ang.) AngularGrid ... 4 (Lebedev-302)
Angular grid pruning method GridPruning ... 4 (adaptive)
Weight generation scheme WeightScheme... mBecke (2022)
Basis function cutoff BFCut ... 1.0000e-11
Integration weight cutoff WCut ... 1.0000e-14
Partially contracted basis set ... off
Rotationally invariant grid construction ... off
Angular grids for H and He will be reduced by one unit
Total number of grid points ... 68146
Total number of batches ... 1072
Average number of points per batch ... 63
Average number of grid points per atom ... 4259
Grids setup in 0.2 sec
Initializing property integral containers ... done ( 0.0 sec)
SHARK setup successfully completed in 0.3 seconds
Maximum memory used throughout the entire STARTUP-calculation: 18.1 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: 8.7 MB
************************************************************
* Program running with 10 parallel MPI-processes *
* working on a common directory *
************************************************************
----------------------------------------D-I-I-S--------------------------------------------
Iteration Energy (Eh) Delta-E RMSDP MaxDP DIISErr Damp Time(sec)
-------------------------------------------------------------------------------------------
*** Starting incremental Fock matrix formation ***
1 -234.1298157643400089 0.00e+00 2.39e-03 1.46e-02 1.24e-02 0.700 0.1
2 -234.1305545410882303 -7.39e-04 2.08e-03 1.25e-02 8.97e-03 0.700 0.1
***Turning on AO-DIIS***
3 -234.1310797047176777 -5.25e-04 1.60e-03 9.86e-03 6.11e-03 0.700 0.1
4 -234.1314395711177383 -3.60e-04 3.81e-03 2.36e-02 4.52e-03 0.000 0.1
*** Initializing SOSCF ***
---------------------------------------S-O-S-C-F--------------------------------------
Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec)
--------------------------------------------------------------------------------------
5 -234.1322743937468260 -8.35e-04 1.27e-04 6.36e-04 6.03e-04 0.1
*** Restarting incremental Fock matrix formation ***
6 -234.1322768201030442 -2.43e-06 9.17e-05 5.13e-04 1.25e-04 0.1
7 -234.1322762593104301 5.61e-07 5.77e-05 2.52e-04 1.86e-04 0.1
8 -234.1322772438526556 -9.85e-07 6.06e-06 5.01e-05 7.05e-06 0.1
9 -234.1322772432747286 5.78e-10 3.99e-06 4.00e-05 1.85e-05 0.1
**** Energy Check signals convergence ****
*****************************************************
* SUCCESS *
* SCF CONVERGED AFTER 9 CYCLES *
*****************************************************
**** ENERGY FILE WAS UPDATED (orca.en.tmp) ****
----------------
TOTAL SCF ENERGY
----------------
Total Energy : -234.13227724677958 Eh -6371.06316 eV
Components:
Nuclear Repulsion : 233.90699283617622 Eh 6364.93286 eV
Electronic Energy : -468.03927008295580 Eh -12735.99602 eV
One Electron Energy: -777.43032306170687 Eh -21154.95459 eV
Two Electron Energy: 309.39105297875108 Eh 8418.95856 eV
Virial components:
Potential Energy : -465.45949148534436 Eh -12665.79668 eV
Kinetic Energy : 231.32721423856478 Eh 6294.73352 eV
Virial Ratio : 2.01212595334902
DFT components:
N(Alpha) : 23.000010155445 electrons
N(Beta) : 23.000010155445 electrons
N(Total) : 46.000020310890 electrons
E(X) : -34.380896025497 Eh
E(C) : -1.508859584933 Eh
E(XC) : -35.889755610430 Eh
---------------
SCF CONVERGENCE
---------------
Last Energy change ... -5.7793e-10 Tolerance : 1.0000e-08
Last MAX-Density change ... 4.0048e-05 Tolerance : 1.0000e-07
Last RMS-Density change ... 3.9929e-06 Tolerance : 5.0000e-09
Last DIIS Error ... 6.0261e-04 Tolerance : 5.0000e-07
Last Orbital Gradient ... 1.8516e-05 Tolerance : 1.0000e-05
Last Orbital Rotation ... 3.2302e-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: 8.5 MB
-------------------------------------------------------------------------------
DFT DISPERSION CORRECTION
DFTD4 V3.4.0
-------------------------------------------------------------------------------
------------------------- ----------------
Dispersion correction -0.012932793
------------------------- ----------------
------------------------- --------------------
FINAL SINGLE POINT ENERGY -234.145210039483
------------------------- --------------------
************************************************************
* 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 : -0.000191568 0.000324344 -0.000073922
2 C : -0.000375205 0.000007893 -0.000021653
3 C : -0.000181556 -0.000304113 0.000039600
4 C : 0.000203357 -0.000287427 0.000052286
5 C : 0.000371153 0.000043410 0.000031035
6 C : 0.000169902 0.000342723 -0.000048793
7 H : -0.000050187 0.000094916 -0.000023084
8 H : -0.000102148 0.000002071 -0.000034850
9 H : -0.000106276 0.000012307 0.000022693
10 H : -0.000057387 -0.000089711 0.000045461
11 H : -0.000051218 -0.000099485 -0.000018544
12 H : 0.000064368 -0.000094774 -0.000017537
13 H : 0.000057765 -0.000085608 0.000046459
14 H : 0.000100822 0.000022170 0.000037331
15 H : 0.000104542 0.000011849 -0.000019744
16 H : 0.000043637 0.000099435 -0.000016737
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 ... 0.0009774884
RMS gradient ... 0.0001410883
MAX gradient ... 0.0003752054
------------------
CARTESIAN GRADIENT
------------------
1 C : 0.005102697 -0.000867731 0.000966036
2 C : 0.006035705 -0.021723041 0.004706395
3 C : 0.018516201 0.018841687 0.002129876
4 C : -0.019225685 0.017546415 -0.005320172
5 C : -0.008088188 -0.023120445 -0.004540362
6 C : -0.003165034 0.001447787 0.001180286
7 H : 0.000992050 -0.000274682 -0.000026905
8 H : -0.000491376 0.004672972 -0.000598033
9 H : -0.000958303 0.004559164 -0.001028208
10 H : -0.005195327 -0.002544829 -0.001203464
11 H : -0.001987940 -0.002337323 -0.000172965
12 H : 0.005891320 -0.002093194 0.002203313
13 H : 0.001739247 -0.002669614 0.000500706
14 H : 0.001313467 0.003991630 0.000455393
15 H : 0.000771629 0.005310820 0.000848630
16 H : -0.001250464 -0.000739616 -0.000100527
Difference to translation invariance:
: -0.0000000000 0.0000000000 -0.0000000000
Difference to rotation invariance:
: 0.0001490976 0.0000120284 -0.0000727505
Norm of the Cartesian gradient ... 0.0528674191
RMS gradient ... 0.0076307547
MAX gradient ... 0.0231204454
-------
TIMINGS
-------
Total SCF gradient time .... 0.369 sec
Densities .... 0.000 sec ( 0.1%)
One electron gradient .... 0.019 sec ( 5.1%)
RI-J Coulomb gradient .... 0.108 sec ( 29.3%)
XC gradient .... 0.210 sec ( 57.0%)
Maximum memory used throughout the entire SCFGRAD-calculation: 28.5 MB
------------------------------------------------------------------------------
ORCA GEOMETRY RELAXATION STEP
------------------------------------------------------------------------------
Reading the OPT-File .... done
Getting information on internals .... done
Copying old internal coords+grads .... done
Making the new internal coordinates .... (2022 redundants) done
Validating the new internal coordinates .... (2022 redundants) done
Calculating the B-matrix .... done
Calculating the G,G- and P matrices .... done
Transforming gradient to internals .... done
Projecting the internal gradient .... done
Number of atoms .... 16
Number of internal coordinates .... 78
Current Energy .... -234.145210039 Eh
Current gradient norm .... 0.052867419 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 .... 0.985976062
Lowest eigenvalues of augmented Hessian:
-0.004006168 0.016054204 0.017127535 0.025937103 0.029226729
Length of the computed step .... 0.169260505
The final length of the internal step .... 0.169260505
Converting the step to Cartesian space:
Initial RMS(Int)= 0.0191649783
Transforming coordinates:
Iter 0: RMS(Cart)= 0.0208561476 RMS(Int)= 0.0191489757
done
Storing new coordinates .... done
The predicted energy change is .... -0.002060471
Previously predicted energy change .... -0.012346361
Actually observed energy change .... -0.014695662
Ratio of predicted to observed change .... 1.190282875
New trust radius .... 0.450000000
.--------------------.
----------------------|Geometry convergence|-------------------------
Item value Tolerance Converged
---------------------------------------------------------------------
Energy change -0.0146956616 0.0000050000 NO
RMS gradient 0.0034348395 0.0001000000 NO
MAX gradient 0.0137563949 0.0003000000 NO
RMS step 0.0191649783 0.0020000000 NO
MAX step 0.0565313134 0.0040000000 NO
-------------------------------------------------------------------------
........................................................
Max(Bonds) 0.0241 Max(Angles) 1.87
Max(Dihed) 3.24 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) 1.5028 -0.001720 0.0031 1.5059
2. B(C 2,C 1) 1.5217 -0.012660 0.0218 1.5436
3. B(C 3,C 2) 1.5243 -0.013756 0.0241 1.5483
4. B(C 4,C 3) 1.5193 -0.012944 0.0224 1.5418
5. B(C 5,C 4) 1.5003 -0.002628 0.0050 1.5053
6. B(C 5,C 0) 1.3384 -0.008388 0.0084 1.3468
7. B(H 6,C 0) 1.1028 -0.000732 0.0021 1.1049
8. B(H 7,C 1) 1.1147 0.000427 -0.0009 1.1138
9. B(H 8,C 1) 1.1158 0.000824 -0.0020 1.1138
10. B(H 9,C 2) 1.1132 0.001956 -0.0052 1.1081
11. B(H 10,C 2) 1.1143 0.002223 -0.0057 1.1086
12. B(H 11,C 3) 1.1138 0.002034 -0.0054 1.1084
13. B(H 12,C 3) 1.1143 0.002187 -0.0057 1.1086
14. B(H 13,C 4) 1.1197 0.001965 -0.0049 1.1148
15. B(H 14,C 4) 1.1133 0.000081 -0.0001 1.1132
16. B(H 15,C 5) 1.1016 -0.001203 0.0031 1.1047
17. A(C 1,C 0,C 5) 124.58 -0.000226 -0.01 124.57
18. A(C 1,C 0,H 6) 116.48 0.000850 -0.17 116.31
19. A(C 5,C 0,H 6) 118.94 -0.000625 0.18 119.12
20. A(C 0,C 1,H 8) 105.62 -0.002482 1.02 106.65
21. A(C 0,C 1,C 2) 115.88 -0.001483 0.47 116.34
22. A(C 2,C 1,H 8) 112.78 0.004472 -1.45 111.33
23. A(C 0,C 1,H 7) 105.67 -0.003685 1.27 106.94
24. A(H 7,C 1,H 8) 102.94 -0.001783 0.35 103.29
25. A(C 2,C 1,H 7) 112.81 0.004204 -1.35 111.46
26. A(C 3,C 2,H 9) 111.21 0.002806 -1.33 109.88
27. A(C 1,C 2,H 9) 107.48 -0.003130 0.60 108.07
28. A(C 1,C 2,C 3) 119.52 0.002077 -0.59 118.93
29. A(H 9,C 2,H 10) 101.28 -0.002788 1.50 102.78
30. A(C 3,C 2,H 10) 108.28 0.001154 0.01 108.30
31. A(C 1,C 2,H 10) 107.48 -0.001021 0.25 107.73
32. A(C 2,C 3,C 4) 119.52 0.002031 -0.55 118.97
33. A(H 11,C 3,H 12) 100.91 -0.002866 1.62 102.53
34. A(C 4,C 3,H 12) 108.08 0.000375 0.12 108.20
35. A(C 2,C 3,H 12) 108.50 -0.000882 0.15 108.65
36. A(C 4,C 3,H 11) 107.25 -0.002946 0.60 107.86
37. A(C 2,C 3,H 11) 110.95 0.003411 -1.50 109.45
38. A(H 13,C 4,H 14) 102.23 -0.001257 0.61 102.84
39. A(C 3,C 4,H 14) 113.22 0.005715 -1.87 111.35
40. A(C 5,C 4,H 13) 105.29 -0.003210 1.34 106.63
41. A(C 3,C 4,H 13) 111.99 0.002786 -0.74 111.25
42. A(C 5,C 4,H 14) 106.69 -0.004629 0.89 107.59
43. A(C 3,C 4,C 5) 116.19 -0.000266 0.14 116.33
44. A(C 4,C 5,H 15) 117.03 0.001859 -0.40 116.63
45. A(C 0,C 5,H 15) 119.19 0.000188 0.00 119.20
46. A(C 0,C 5,C 4) 123.78 -0.002040 0.39 124.17
47. D(H 7,C 1,C 0,C 5) -128.72 -0.001235 -0.27 -128.99
48. D(H 7,C 1,C 0,H 6) 51.64 -0.001138 0.20 51.84
49. D(C 2,C 1,C 0,H 6) 177.36 0.000396 -0.26 177.10
50. D(H 8,C 1,C 0,C 5) 122.62 0.003150 -1.49 121.12
51. D(C 2,C 1,C 0,C 5) -3.01 0.000300 -0.72 -3.73
52. D(C 3,C 2,C 1,H 7) 122.03 -0.002955 1.33 123.36
53. D(C 3,C 2,C 1,C 0) 0.04 -0.000235 0.34 0.38
54. D(H 9,C 2,C 1,H 8) 6.03 0.003340 -2.08 3.96
55. D(H 9,C 2,C 1,H 7) -110.08 -0.000231 -0.50 -110.58
56. D(H 9,C 2,C 1,C 0) 127.93 0.002488 -1.50 126.43
57. D(C 3,C 2,C 1,H 8) -121.86 0.000616 -0.24 -122.10
58. D(C 4,C 3,C 2,H 10) 129.19 0.001142 0.49 129.68
59. D(C 4,C 3,C 2,H 9) -120.37 -0.000140 1.61 -118.76
60. D(H 11,C 3,C 2,C 1) -119.80 -0.000907 1.72 -118.07
61. D(C 4,C 3,C 2,C 1) 5.78 -0.000078 0.58 6.36
62. D(H 11,C 3,C 2,H 10) 3.62 0.000312 1.62 5.24
63. D(H 11,C 3,C 2,H 9) 114.06 -0.000969 2.75 116.81
64. D(H 13,C 4,C 3,H 11) -120.29 0.002054 -1.93 -122.22
65. D(H 13,C 4,C 3,C 2) 112.40 -0.001640 0.09 112.50
66. D(C 5,C 4,C 3,H 12) -133.27 -0.000083 -1.11 -134.38
67. D(C 5,C 4,C 3,H 11) 118.68 0.004325 -3.24 115.44
68. D(H 13,C 4,C 3,H 12) -12.24 -0.002354 0.20 -12.04
69. D(C 5,C 4,C 3,C 2) -8.63 0.000631 -1.22 -9.85
70. D(C 0,C 5,C 4,H 14) 133.41 0.002626 -0.69 132.72
71. D(C 0,C 5,C 4,H 13) -118.46 -0.001860 0.81 -117.65
72. D(C 0,C 5,C 4,C 3) 6.09 -0.000936 0.96 7.05
73. D(H 15,C 5,C 0,H 6) -0.02 -0.000679 0.06 0.04
74. D(H 15,C 5,C 0,C 1) -179.65 -0.000585 0.54 -179.11
75. D(C 4,C 5,C 0,H 6) 179.45 0.000243 -0.42 179.03
76. D(H 15,C 5,C 4,C 3) -174.43 -0.000041 0.49 -173.94
77. D(C 4,C 5,C 0,C 1) -0.18 0.000336 0.06 -0.12
78. D(H 15,C 5,C 4,H 13) 61.03 -0.000965 0.33 61.36
----------------------------------------------------------------------------
Geometry step timings:
Preparation and reading OPT file: 0.000 s ( 0.415 %)
Internal coordinates : 0.000 s ( 0.540 %)
B/P matrices and projection : 0.002 s (32.129 %)
Hessian update/contruction : 0.000 s ( 3.925 %)
Making the step : 0.000 s ( 7.767 %)
Converting the step to Cartesian: 0.000 s ( 0.831 %)
Storing new data : 0.000 s ( 0.519 %)
Checking convergence : 0.000 s ( 0.561 %)
Final printing : 0.003 s (53.313 %)
Total time : 0.005 s
Time for energy+gradient : 3.894 s
Time for complete geometry iter : 4.538 s
*************************************************************
* GEOMETRY OPTIMIZATION CYCLE 3 *
*************************************************************
---------------------------------
CARTESIAN COORDINATES (ANGSTROEM)
---------------------------------
C -0.717016 1.382331 -0.325634
C -1.527805 0.131867 -0.110273
C -0.731733 -1.163518 0.156036
C 0.814876 -1.098265 0.193185
C 1.506473 0.277317 0.111540
C 0.624627 1.448723 -0.229236
H -1.285036 2.299259 -0.565296
H -2.198201 0.023199 -0.993079
H -2.235690 0.349943 0.721495
H -1.112524 -1.612894 1.094571
H -1.030327 -1.906863 -0.610306
H 1.230588 -1.734652 -0.613490
H 1.169436 -1.610143 1.110391
H 2.016635 0.530104 1.069965
H 2.346381 0.265615 -0.618902
H 1.129313 2.417975 -0.390967
----------------------------
CARTESIAN COORDINATES (A.U.)
----------------------------
NO LB ZA FRAG MASS X Y Z
0 C 6.0000 0 12.011 -1.354963 2.612228 -0.615360
1 C 6.0000 0 12.011 -2.887132 0.249193 -0.208386
2 C 6.0000 0 12.011 -1.382775 -2.198730 0.294866
3 C 6.0000 0 12.011 1.539892 -2.075420 0.365066
4 C 6.0000 0 12.011 2.846822 0.524054 0.210779
5 C 6.0000 0 12.011 1.180375 2.737689 -0.433193
6 H 1.0000 0 1.008 -2.428367 4.344969 -1.068254
7 H 1.0000 0 1.008 -4.153997 0.043840 -1.876647
8 H 1.0000 0 1.008 -4.224841 0.661297 1.363428
9 H 1.0000 0 1.008 -2.102365 -3.047928 2.068439
10 H 1.0000 0 1.008 -1.947035 -3.603449 -1.153311
11 H 1.0000 0 1.008 2.325474 -3.278017 -1.159329
12 H 1.0000 0 1.008 2.209914 -3.042730 2.098336
13 H 1.0000 0 1.008 3.810888 1.001752 2.021941
14 H 1.0000 0 1.008 4.434017 0.501940 -1.169555
15 H 1.0000 0 1.008 2.134093 4.569311 -0.738821
--------------------------------
INTERNAL COORDINATES (ANGSTROEM)
--------------------------------
C 0 0 0 0.000000000000 0.00000000 0.00000000
C 1 0 0 1.505795195138 0.00000000 0.00000000
C 2 1 0 1.543591077195 116.35209931 0.00000000
C 3 2 1 1.548430351791 118.94006608 0.35934257
C 4 3 2 1.541817241054 118.97052452 6.36477895
C 1 2 3 1.346739290654 124.54890263 356.26673193
H 1 2 3 1.104916491637 116.31848080 177.09871953
H 2 1 3 1.113815586993 106.96263995 234.74086287
H 2 1 3 1.113776177180 106.64444154 124.83394501
H 3 2 1 1.108055549404 108.01345887 126.40093950
H 3 2 1 1.108603171070 107.73028216 236.76384194
H 4 3 2 1.108390453229 109.44867854 241.90763095
H 4 3 2 1.108603034518 108.65332740 130.67348142
H 5 4 3 1.114784886952 111.22669859 112.48673398
H 5 4 3 1.113160488994 111.33487742 226.47256386
H 6 1 2 1.104678836408 119.20316661 180.89401161
---------------------------
INTERNAL COORDINATES (A.U.)
---------------------------
C 0 0 0 0.000000000000 0.00000000 0.00000000
C 1 0 0 2.845540532585 0.00000000 0.00000000
C 2 1 0 2.916964398662 116.35209931 0.00000000
C 3 2 1 2.926109302336 118.94006608 0.35934257
C 4 3 2 2.913612334150 118.97052452 6.36477895
C 1 2 3 2.544968433127 124.54890263 356.26673193
H 1 2 3 2.087989570048 116.31848080 177.09871953
H 2 1 3 2.104806423110 106.96263995 234.74086287
H 2 1 3 2.104731949356 106.64444154 124.83394501
H 3 2 1 2.093921529546 108.01345887 126.40093950
H 3 2 1 2.094956384519 107.73028216 236.76384194
H 4 3 2 2.094554406055 109.44867854 241.90763095
H 4 3 2 2.094956126474 108.65332740 130.67348142
H 5 4 3 2.106638134573 111.22669859 112.48673398
H 5 4 3 2.103568467300 111.33487742 226.47256386
H 6 1 2 2.087540466751 119.20316661 180.89401161
************************************************************
* 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 ... 16
Number of basis functions ... 134
Number of shells ... 66
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 ... 404
# of shells in Aux-J ... 140
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 = 66
=> 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 ... 2211
Shell pairs after pre-screening ... 2181
Total number of primitive shell pairs ... 7611
Primitive shell pairs kept ... 5844
la=0 lb=0: 732 shell pairs
la=1 lb=0: 821 shell pairs
la=1 lb=1: 247 shell pairs
la=2 lb=0: 228 shell pairs
la=2 lb=1: 132 shell pairs
la=2 lb=2: 21 shell pairs
Checking whether 4 symmetric matrices of dimension 134 fit in memory
:Max Core in MB = 4096.00
MB in use = 6.24
MB left = 4089.76
MB needed = 0.28
Data fit in memory = YES
Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.0 sec)
Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 232.357984521969 Eh
Diagonalization of the overlap matrix:
Smallest eigenvalue ... 5.196e-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 ... 68178
Total number of batches ... 1072
Average number of points per batch ... 63
Average number of grid points per atom ... 4261
Grids setup in 0.2 sec
Initializing property integral containers ... done ( 0.0 sec)
SHARK setup successfully completed in 0.3 seconds
Maximum memory used throughout the entire STARTUP-calculation: 18.1 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: 8.7 MB
************************************************************
* Program running with 10 parallel MPI-processes *
* working on a common directory *
************************************************************
----------------------------------------D-I-I-S--------------------------------------------
Iteration Energy (Eh) Delta-E RMSDP MaxDP DIISErr Damp Time(sec)
-------------------------------------------------------------------------------------------
*** Starting incremental Fock matrix formation ***
1 -234.1343173293223856 0.00e+00 7.55e-04 3.28e-03 6.26e-03 0.700 0.1
2 -234.1345125406366776 -1.95e-04 6.66e-04 2.96e-03 4.46e-03 0.700 0.1
***Turning on AO-DIIS***
*** Initializing SOSCF ***
---------------------------------------S-O-S-C-F--------------------------------------
Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec)
--------------------------------------------------------------------------------------
3 -234.1346564476854439 -1.44e-04 1.69e-03 7.94e-03 3.00e-03 0.1
*** Restarting incremental Fock matrix formation ***
4 -234.1349871925797004 -3.31e-04 3.00e-04 2.06e-03 4.64e-04 0.1
5 -234.1349790831220901 8.11e-06 1.97e-04 1.19e-03 7.63e-04 0.1
6 -234.1349920644744600 -1.30e-05 5.23e-05 5.66e-04 1.25e-04 0.1
7 -234.1349915863534932 4.78e-07 3.78e-05 4.08e-04 3.22e-04 0.1
8 -234.1349921438236095 -5.57e-07 3.20e-06 1.75e-05 3.94e-06 0.1
9 -234.1349921421193869 1.70e-09 1.74e-06 9.92e-06 6.44e-06 0.1
**** Energy Check signals convergence ****
*****************************************************
* SUCCESS *
* SCF CONVERGED AFTER 9 CYCLES *
*****************************************************
**** ENERGY FILE WAS UPDATED (orca.en.tmp) ****
----------------
TOTAL SCF ENERGY
----------------
Total Energy : -234.13499214450368 Eh -6371.13704 eV
Components:
Nuclear Repulsion : 232.35798452196909 Eh 6322.78220 eV
Electronic Energy : -466.49297666647277 Eh -12693.91924 eV
One Electron Energy: -774.37069046564636 Eh -21071.69775 eV
Two Electron Energy: 307.87771379917359 Eh 8377.77851 eV
Virial components:
Potential Energy : -465.34907007075140 Eh -12662.79196 eV
Kinetic Energy : 231.21407792624771 Eh 6291.65492 eV
Virial Ratio : 2.01263294278814
DFT components:
N(Alpha) : 23.000011479794 electrons
N(Beta) : 23.000011479794 electrons
N(Total) : 46.000022959588 electrons
E(X) : -34.355757122127 Eh
E(C) : -1.506044438616 Eh
E(XC) : -35.861801560743 Eh
---------------
SCF CONVERGENCE
---------------
Last Energy change ... -1.7042e-09 Tolerance : 1.0000e-08
Last MAX-Density change ... 9.9191e-06 Tolerance : 1.0000e-07
Last RMS-Density change ... 1.7359e-06 Tolerance : 5.0000e-09
Last DIIS Error ... 2.9973e-03 Tolerance : 5.0000e-07
Last Orbital Gradient ... 6.4378e-06 Tolerance : 1.0000e-05
Last Orbital Rotation ... 4.5683e-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: 8.5 MB
-------------------------------------------------------------------------------
DFT DISPERSION CORRECTION
DFTD4 V3.4.0
-------------------------------------------------------------------------------
------------------------- ----------------
Dispersion correction -0.012857530
------------------------- ----------------
------------------------- --------------------
FINAL SINGLE POINT ENERGY -234.147849674608
------------------------- --------------------
************************************************************
* 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 ( 0.3 sec)
Dispersion correction ... done ( 0.0 sec)
-------------------
DISPERSION GRADIENT
-------------------
1 C : -0.000193104 0.000328830 -0.000076729
2 C : -0.000376997 0.000008862 -0.000021880
3 C : -0.000183848 -0.000307324 0.000040120
4 C : 0.000205882 -0.000290592 0.000051903
5 C : 0.000373158 0.000044593 0.000032744
6 C : 0.000170624 0.000346587 -0.000049668
7 H : -0.000049494 0.000093726 -0.000023582
8 H : -0.000101928 0.000001652 -0.000034740
9 H : -0.000106189 0.000012096 0.000022750
10 H : -0.000056729 -0.000089994 0.000045731
11 H : -0.000051277 -0.000099669 -0.000018545
12 H : 0.000063795 -0.000095211 -0.000017916
13 H : 0.000057796 -0.000085551 0.000046082
14 H : 0.000101068 0.000022205 0.000038800
15 H : 0.000104105 0.000011425 -0.000018479
16 H : 0.000043139 0.000098364 -0.000016592
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 ... 0.0009851901
RMS gradient ... 0.0001421999
MAX gradient ... 0.0003769969
------------------
CARTESIAN GRADIENT
------------------
1 C : -0.001655485 0.001299813 -0.000171348
2 C : -0.000091307 -0.009748712 0.002534434
3 C : 0.006480823 0.004151363 0.000945893
4 C : -0.006574663 0.004184137 -0.001022592
5 C : -0.000497703 -0.010049980 -0.000952974
6 C : 0.001884806 0.002455438 0.000352145
7 H : -0.000217014 0.000707264 -0.000093450
8 H : -0.000619790 0.002599398 -0.000075555
9 H : -0.000399714 0.002368107 -0.001223180
10 H : -0.002023457 -0.001447832 -0.002329406
11 H : -0.001073004 -0.000265158 0.001252087
12 H : 0.002417649 -0.000976564 0.002909048
13 H : 0.000753524 -0.000843915 -0.001311116
14 H : 0.000852668 0.001899587 -0.001271149
15 H : 0.000692764 0.002903663 0.000544329
16 H : 0.000069902 0.000763391 -0.000087168
Difference to translation invariance:
: -0.0000000000 0.0000000000 0.0000000000
Difference to rotation invariance:
: 0.0001664480 0.0000159642 -0.0000281654
Norm of the Cartesian gradient ... 0.0200770450
RMS gradient ... 0.0028978718
MAX gradient ... 0.0100499796
-------
TIMINGS
-------
Total SCF gradient time .... 0.428 sec
Densities .... 0.000 sec ( 0.1%)
One electron gradient .... 0.019 sec ( 4.3%)
RI-J Coulomb gradient .... 0.116 sec ( 27.1%)
XC gradient .... 0.262 sec ( 61.1%)
Maximum memory used throughout the entire SCFGRAD-calculation: 28.5 MB
------------------------------------------------------------------------------
ORCA GEOMETRY RELAXATION STEP
------------------------------------------------------------------------------
Reading the OPT-File .... done
Getting information on internals .... done
Copying old internal coords+grads .... done
Making the new internal coordinates .... (2022 redundants) done
Validating the new internal coordinates .... (2022 redundants) done
Calculating the B-matrix .... done
Calculating the G,G- and P matrices .... done
Transforming gradient to internals .... done
Projecting the internal gradient .... done
Number of atoms .... 16
Number of internal coordinates .... 78
Current Energy .... -234.147849675 Eh
Current gradient norm .... 0.020077045 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 .... 0.984783873
Lowest eigenvalues of augmented Hessian:
-0.001187887 0.015850155 0.016222017 0.025716852 0.029214466
Length of the computed step .... 0.176468723
The final length of the internal step .... 0.176468723
Converting the step to Cartesian space:
Initial RMS(Int)= 0.0199811482
Transforming coordinates:
Iter 0: RMS(Cart)= 0.0246195290 RMS(Int)= 0.0199457771
done
Storing new coordinates .... done
The predicted energy change is .... -0.000612439
Previously predicted energy change .... -0.002060471
Actually observed energy change .... -0.002639635
Ratio of predicted to observed change .... 1.281083636
New trust radius .... 0.450000000
.--------------------.
----------------------|Geometry convergence|-------------------------
Item value Tolerance Converged
---------------------------------------------------------------------
Energy change -0.0026396351 0.0000050000 NO
RMS gradient 0.0012199799 0.0001000000 NO
MAX gradient 0.0030894796 0.0003000000 NO
RMS step 0.0199811482 0.0020000000 NO
MAX step 0.0633704195 0.0040000000 NO
-------------------------------------------------------------------------
........................................................
Max(Bonds) 0.0112 Max(Angles) 1.48
Max(Dihed) 3.63 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) 1.5058 0.002019 -0.0025 1.5033
2. B(C 2,C 1) 1.5436 -0.001590 0.0093 1.5529
3. B(C 3,C 2) 1.5484 -0.002278 0.0112 1.5597
4. B(C 4,C 3) 1.5418 -0.001543 0.0094 1.5512
5. B(C 5,C 4) 1.5053 0.002072 -0.0018 1.5035
6. B(C 5,C 0) 1.3467 0.001858 0.0010 1.3477
7. B(H 6,C 0) 1.1049 0.000719 -0.0003 1.1046
8. B(H 7,C 1) 1.1138 0.000180 -0.0006 1.1132
9. B(H 8,C 1) 1.1138 -0.000196 -0.0002 1.1136
10. B(H 9,C 2) 1.1081 -0.000688 -0.0001 1.1080
11. B(H 10,C 2) 1.1086 -0.000401 -0.0008 1.1078
12. B(H 11,C 3) 1.1084 -0.000652 -0.0002 1.1082
13. B(H 12,C 3) 1.1086 -0.000452 -0.0007 1.1079
14. B(H 13,C 4) 1.1148 -0.000272 -0.0008 1.1140
15. B(H 14,C 4) 1.1132 0.000135 -0.0003 1.1129
16. B(H 15,C 5) 1.1047 0.000715 0.0000 1.1047
17. A(C 1,C 0,C 5) 124.55 -0.000430 0.01 124.56
18. A(C 1,C 0,H 6) 116.32 0.000410 -0.10 116.22
19. A(C 5,C 0,H 6) 119.13 0.000019 0.08 119.21
20. A(C 0,C 1,H 8) 106.64 -0.001524 0.81 107.45
21. A(C 0,C 1,C 2) 116.35 -0.000260 0.23 116.58
22. A(C 2,C 1,H 8) 111.30 0.002417 -1.17 110.13
23. A(C 0,C 1,H 7) 106.96 -0.002180 1.03 108.00
24. A(H 7,C 1,H 8) 103.21 -0.001137 0.42 103.63
25. A(C 2,C 1,H 7) 111.42 0.002318 -1.12 110.31
26. A(C 3,C 2,H 9) 109.88 0.001239 -0.95 108.93
27. A(C 1,C 2,H 9) 108.01 -0.001283 0.30 108.32
28. A(C 1,C 2,C 3) 118.94 0.000927 -0.39 118.55
29. A(H 9,C 2,H 10) 102.77 -0.002073 1.39 104.16
30. A(C 3,C 2,H 10) 108.29 0.001301 -0.18 108.12
31. A(C 1,C 2,H 10) 107.73 -0.000595 0.15 107.88
32. A(C 2,C 3,C 4) 118.97 0.000853 -0.39 118.58
33. A(H 11,C 3,H 12) 102.54 -0.001948 1.48 104.02
34. A(C 4,C 3,H 12) 108.20 0.000271 0.06 108.26
35. A(C 2,C 3,H 12) 108.65 -0.000020 -0.08 108.57
36. A(C 4,C 3,H 11) 107.79 -0.001041 0.30 108.09
37. A(C 2,C 3,H 11) 109.45 0.001439 -1.03 108.42
38. A(H 13,C 4,H 14) 102.78 -0.001014 0.63 103.41
39. A(C 3,C 4,H 14) 111.33 0.003089 -1.48 109.86
40. A(C 5,C 4,H 13) 106.63 -0.001787 1.08 107.71
41. A(C 3,C 4,H 13) 111.23 0.001626 -0.67 110.55
42. A(C 5,C 4,H 14) 107.56 -0.002367 0.69 108.25
43. A(C 3,C 4,C 5) 116.33 0.000064 0.02 116.34
44. A(C 4,C 5,H 15) 116.63 0.000817 -0.25 116.39
45. A(C 0,C 5,H 15) 119.20 0.000242 -0.00 119.20
46. A(C 0,C 5,C 4) 124.16 -0.001052 0.25 124.40
47. D(H 7,C 1,C 0,C 5) -128.99 -0.000837 -0.46 -129.45
48. D(H 7,C 1,C 0,H 6) 51.84 -0.000751 0.00 51.84
49. D(C 2,C 1,C 0,H 6) 177.10 0.000352 -0.47 176.63
50. D(H 8,C 1,C 0,C 5) 121.10 0.002041 -1.65 119.45
51. D(C 2,C 1,C 0,C 5) -3.73 0.000266 -0.93 -4.66
52. D(C 3,C 2,C 1,H 7) 123.32 -0.001222 0.48 123.80
53. D(C 3,C 2,C 1,C 0) 0.36 0.000004 -0.19 0.17
54. D(H 9,C 2,C 1,H 8) 3.97 0.001556 -1.87 2.10
55. D(H 9,C 2,C 1,H 7) -110.63 0.000074 -0.90 -111.53
56. D(H 9,C 2,C 1,C 0) 126.40 0.001300 -1.56 124.84
57. D(C 3,C 2,C 1,H 8) -122.07 0.000260 -0.50 -122.57
58. D(C 4,C 3,C 2,H 10) 129.68 0.000651 1.44 131.13
59. D(C 4,C 3,C 2,H 9) -118.78 -0.000491 2.52 -116.26
60. D(H 11,C 3,C 2,C 1) -118.09 -0.000928 2.58 -115.51
61. D(C 4,C 3,C 2,C 1) 6.36 -0.000381 1.69 8.06
62. D(H 11,C 3,C 2,H 10) 5.23 0.000103 2.33 7.56
63. D(H 11,C 3,C 2,H 9) 116.76 -0.001038 3.41 120.17
64. D(H 13,C 4,C 3,H 11) -122.25 0.001350 -2.71 -124.96
65. D(H 13,C 4,C 3,C 2) 112.49 -0.000372 -1.23 111.26
66. D(C 5,C 4,C 3,H 12) -134.38 -0.000228 -1.79 -136.16
67. D(C 5,C 4,C 3,H 11) 115.42 0.002374 -3.63 111.78
68. D(H 13,C 4,C 3,H 12) -12.04 -0.001252 -0.86 -12.91
69. D(C 5,C 4,C 3,C 2) -9.85 0.000652 -2.15 -11.99
70. D(C 0,C 5,C 4,H 14) 132.68 0.001604 -0.22 132.46
71. D(C 0,C 5,C 4,H 13) -117.65 -0.001356 1.19 -116.46
72. D(C 0,C 5,C 4,C 3) 7.07 -0.000609 1.17 8.24
73. D(H 15,C 5,C 0,H 6) 0.04 -0.000494 0.04 0.08
74. D(H 15,C 5,C 0,C 1) -179.11 -0.000409 0.50 -178.60
75. D(C 4,C 5,C 0,H 6) 179.02 -0.000020 -0.05 178.98
76. D(H 15,C 5,C 4,C 3) -173.93 -0.000151 1.09 -172.84
77. D(C 4,C 5,C 0,C 1) -0.12 0.000065 0.42 0.30
78. D(H 15,C 5,C 4,H 13) 61.36 -0.000898 1.11 62.47
----------------------------------------------------------------------------
Geometry step timings:
Preparation and reading OPT file: 0.000 s ( 0.314 %)
Internal coordinates : 0.000 s ( 0.356 %)
B/P matrices and projection : 0.001 s (30.853 %)
Hessian update/contruction : 0.000 s ( 3.815 %)
Making the step : 0.000 s ( 8.698 %)
Converting the step to Cartesian: 0.000 s ( 1.132 %)
Storing new data : 0.000 s ( 0.545 %)
Checking convergence : 0.000 s ( 0.608 %)
Final printing : 0.003 s (53.658 %)
Total time : 0.005 s
Time for energy+gradient : 4.140 s
Time for complete geometry iter : 4.806 s
*************************************************************
* GEOMETRY OPTIMIZATION CYCLE 4 *
*************************************************************
---------------------------------
CARTESIAN COORDINATES (ANGSTROEM)
---------------------------------
C -0.716629 1.385022 -0.339176
C -1.529267 0.140573 -0.113392
C -0.736968 -1.166732 0.160046
C 0.821196 -1.102341 0.185385
C 1.507134 0.287739 0.126108
C 0.625061 1.451765 -0.230782
H -1.283423 2.299306 -0.590054
H -2.204548 0.006915 -0.988294
H -2.229359 0.347103 0.727662
H -1.094768 -1.596166 1.116687
H -1.038539 -1.912814 -0.601226
H 1.210605 -1.713325 -0.653133
H 1.181526 -1.628871 1.091082
H 2.001251 0.521725 1.096751
H 2.355186 0.260160 -0.594028
H 1.131544 2.419941 -0.393636
----------------------------
CARTESIAN COORDINATES (A.U.)
----------------------------
NO LB ZA FRAG MASS X Y Z
0 C 6.0000 0 12.011 -1.354232 2.617312 -0.640949
1 C 6.0000 0 12.011 -2.889896 0.265644 -0.214280
2 C 6.0000 0 12.011 -1.392668 -2.204803 0.302442
3 C 6.0000 0 12.011 1.551836 -2.083122 0.350327
4 C 6.0000 0 12.011 2.848070 0.543747 0.238310
5 C 6.0000 0 12.011 1.181194 2.743438 -0.436114
6 H 1.0000 0 1.008 -2.425318 4.345059 -1.115040
7 H 1.0000 0 1.008 -4.165993 0.013067 -1.867605
8 H 1.0000 0 1.008 -4.212878 0.655929 1.375081
9 H 1.0000 0 1.008 -2.068812 -3.016316 2.110233
10 H 1.0000 0 1.008 -1.962554 -3.614695 -1.136153
11 H 1.0000 0 1.008 2.287711 -3.237715 -1.234243
12 H 1.0000 0 1.008 2.232760 -3.078119 2.061847
13 H 1.0000 0 1.008 3.781816 0.985918 2.072560
14 H 1.0000 0 1.008 4.450656 0.491631 -1.122550
15 H 1.0000 0 1.008 2.138308 4.573027 -0.743864
--------------------------------
INTERNAL COORDINATES (ANGSTROEM)
--------------------------------
C 0 0 0 0.000000000000 0.00000000 0.00000000
C 1 0 0 1.503333933039 0.00000000 0.00000000
C 2 1 0 1.552916726921 116.58467494 0.00000000
C 3 2 1 1.559700118468 118.54209001 0.14900712
C 4 3 2 1.551239455432 118.56305360 8.04655338
C 1 2 3 1.347714754470 124.54520682 355.34029565
H 1 2 3 1.104586918742 116.22605569 176.63011215
H 2 1 3 1.113248738662 108.01388752 235.21414496
H 2 1 3 1.113622437564 107.44172584 124.07654390
H 3 2 1 1.107969962085 108.27362198 124.81005726
H 3 2 1 1.107753853353 107.88363354 236.95798911
H 4 3 2 1.108175867859 108.42089879 244.46995614
H 4 3 2 1.107862287611 108.57755369 132.05419242
H 5 4 3 1.114024366928 110.55157556 111.25144314
H 5 4 3 1.112901298891 109.84489471 224.67969450
H 6 1 2 1.104722893321 119.20699524 181.40804106
---------------------------
INTERNAL COORDINATES (A.U.)
---------------------------
C 0 0 0 0.000000000000 0.00000000 0.00000000
C 1 0 0 2.840889421274 0.00000000 0.00000000
C 2 1 0 2.934587322666 116.58467494 0.00000000
C 3 2 1 2.947406074948 118.54209001 0.14900712
C 4 3 2 2.931417738900 118.56305360 8.04655338
C 1 2 3 2.546811792593 124.54520682 355.34029565
H 1 2 3 2.087366767534 116.22605569 176.63011215
H 2 1 3 2.103735235005 108.01388752 235.21414496
H 2 1 3 2.104441423585 107.44172584 124.07654390
H 3 2 1 2.093759792951 108.27362198 124.81005726
H 3 2 1 2.093351406632 107.88363354 236.95798911
H 4 3 2 2.094148898473 108.42089879 244.46995614
H 4 3 2 2.093556317684 108.57755369 132.05419242
H 5 4 3 2.105200960008 110.55157556 111.25144314
H 5 4 3 2.103078668989 109.84489471 224.67969450
H 6 1 2 2.087623722250 119.20699524 181.40804106
************************************************************
* 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 ... 16
Number of basis functions ... 134
Number of shells ... 66
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 ... 404
# of shells in Aux-J ... 140
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 = 66
=> 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 ... 2211
Shell pairs after pre-screening ... 2180
Total number of primitive shell pairs ... 7611
Primitive shell pairs kept ... 5847
la=0 lb=0: 732 shell pairs
la=1 lb=0: 820 shell pairs
la=1 lb=1: 247 shell pairs
la=2 lb=0: 228 shell pairs
la=2 lb=1: 132 shell pairs
la=2 lb=2: 21 shell pairs
Checking whether 4 symmetric matrices of dimension 134 fit in memory
:Max Core in MB = 4096.00
MB in use = 6.24
MB left = 4089.76
MB needed = 0.28
Data fit in memory = YES
Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.0 sec)
Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 231.931767245249 Eh
Diagonalization of the overlap matrix:
Smallest eigenvalue ... 5.349e-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 ... 68176
Total number of batches ... 1073
Average number of points per batch ... 63
Average number of grid points per atom ... 4261
Grids setup in 0.2 sec
Initializing property integral containers ... done ( 0.0 sec)
SHARK setup successfully completed in 0.3 seconds
Maximum memory used throughout the entire STARTUP-calculation: 18.1 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: 8.7 MB
************************************************************
* Program running with 10 parallel MPI-processes *
* working on a common directory *
************************************************************
----------------------------------------D-I-I-S--------------------------------------------
Iteration Energy (Eh) Delta-E RMSDP MaxDP DIISErr Damp Time(sec)
-------------------------------------------------------------------------------------------
*** Starting incremental Fock matrix formation ***
1 -234.1352496427896313 0.00e+00 4.91e-04 2.03e-03 7.79e-03 0.700 0.1
2 -234.1354090889097961 -1.59e-04 4.37e-04 1.86e-03 6.04e-03 0.700 0.1
***Turning on AO-DIIS***
3 -234.1355301063568959 -1.21e-04 3.34e-04 1.44e-03 4.39e-03 0.700 0.1
*** Initializing SOSCF ***
---------------------------------------S-O-S-C-F--------------------------------------
Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec)
--------------------------------------------------------------------------------------
4 -234.1356153386142296 -8.52e-05 8.20e-04 3.39e-03 3.13e-03 0.1
*** Restarting incremental Fock matrix formation ***
5 -234.1358162208749150 -2.01e-04 7.44e-05 3.26e-04 7.57e-05 0.1
6 -234.1358160956725101 1.25e-07 3.46e-05 2.38e-04 1.17e-04 0.1
7 -234.1358164779488789 -3.82e-07 7.25e-06 5.03e-05 8.62e-06 0.1
8 -234.1358164758148064 2.13e-09 3.70e-06 4.13e-05 2.29e-05 0.1
**** Energy Check signals convergence ****
*****************************************************
* SUCCESS *
* SCF CONVERGED AFTER 8 CYCLES *
*****************************************************
**** ENERGY FILE WAS UPDATED (orca.en.tmp) ****
----------------
TOTAL SCF ENERGY
----------------
Total Energy : -234.13581647981306 Eh -6371.15947 eV
Components:
Nuclear Repulsion : 231.93176724524903 Eh 6311.18424 eV
Electronic Energy : -466.06758372506209 Eh -12682.34371 eV
One Electron Energy: -773.53115095654459 Eh -21048.85272 eV
Two Electron Energy: 307.46356723148250 Eh 8366.50901 eV
Virial components:
Potential Energy : -465.31688623403608 Eh -12661.91619 eV
Kinetic Energy : 231.18106975422302 Eh 6290.75672 eV
Virial Ratio : 2.01278109288417
DFT components:
N(Alpha) : 23.000013555146 electrons
N(Beta) : 23.000013555146 electrons
N(Total) : 46.000027110292 electrons
E(X) : -34.347901181893 Eh
E(C) : -1.505136407102 Eh
E(XC) : -35.853037588995 Eh
---------------
SCF CONVERGENCE
---------------
Last Energy change ... -2.1341e-09 Tolerance : 1.0000e-08
Last MAX-Density change ... 4.1263e-05 Tolerance : 1.0000e-07
Last RMS-Density change ... 3.7022e-06 Tolerance : 5.0000e-09
Last DIIS Error ... 3.1252e-03 Tolerance : 5.0000e-07
Last Orbital Gradient ... 2.2891e-05 Tolerance : 1.0000e-05
Last Orbital Rotation ... 4.0415e-05 Tolerance : 1.0000e-05
Total SCF time: 0 days 0 hours 0 min 1 sec
Finished LeanSCF after 1.0 sec
Maximum memory used throughout the entire LEANSCF-calculation: 8.5 MB
-------------------------------------------------------------------------------
DFT DISPERSION CORRECTION
DFTD4 V3.4.0
-------------------------------------------------------------------------------
------------------------- ----------------
Dispersion correction -0.012842650
------------------------- ----------------
------------------------- --------------------
FINAL SINGLE POINT ENERGY -234.148659129322
------------------------- --------------------
************************************************************
* 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 : -0.000192844 0.000330255 -0.000079468
2 C : -0.000377251 0.000009387 -0.000021519
3 C : -0.000184923 -0.000308041 0.000041356
4 C : 0.000207124 -0.000291581 0.000049519
5 C : 0.000373232 0.000045342 0.000035412
6 C : 0.000170312 0.000347613 -0.000049946
7 H : -0.000049213 0.000093295 -0.000024646
8 H : -0.000102102 0.000001238 -0.000034545
9 H : -0.000106362 0.000011941 0.000022774
10 H : -0.000056495 -0.000090218 0.000046167
11 H : -0.000051357 -0.000099654 -0.000017810
12 H : 0.000063644 -0.000095457 -0.000018690
13 H : 0.000057862 -0.000085662 0.000044713
14 H : 0.000101424 0.000022234 0.000040250
15 H : 0.000103888 0.000011194 -0.000016927
16 H : 0.000043060 0.000098113 -0.000016640
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 ... 0.0009873157
RMS gradient ... 0.0001425068
MAX gradient ... 0.0003772513
------------------
CARTESIAN GRADIENT
------------------
1 C : -0.002307786 0.001428580 -0.000541240
2 C : -0.001231586 -0.001855948 0.001057072
3 C : 0.000477582 -0.001269889 -0.000829974
4 C : -0.000398603 -0.000564096 0.001365994
5 C : 0.001187457 -0.001782056 -0.000364157
6 C : 0.001858800 0.001599437 0.000148969
7 H : -0.000385025 0.000401598 0.000024831
8 H : -0.000360539 0.000719301 0.000126262
9 H : -0.000135333 0.000740501 -0.000536731
10 H : -0.000402166 -0.000932718 -0.001083208
11 H : -0.000495308 0.000380638 0.000336017
12 H : 0.000642833 -0.000940410 0.001585201
13 H : 0.000150581 0.000138180 -0.000433486
14 H : 0.000839215 0.000433728 -0.001024242
15 H : 0.000209822 0.000922847 0.000047728
16 H : 0.000350054 0.000580308 0.000120964
Difference to translation invariance:
: -0.0000000000 -0.0000000000 -0.0000000000
Difference to rotation invariance:
: 0.0001567630 0.0000060410 -0.0000049760
Norm of the Cartesian gradient ... 0.0064229875
RMS gradient ... 0.0009270784
MAX gradient ... 0.0023077855
-------
TIMINGS
-------
Total SCF gradient time .... 0.394 sec
Densities .... 0.000 sec ( 0.1%)
One electron gradient .... 0.018 sec ( 4.5%)
RI-J Coulomb gradient .... 0.095 sec ( 24.1%)
XC gradient .... 0.238 sec ( 60.4%)
Maximum memory used throughout the entire SCFGRAD-calculation: 28.5 MB
------------------------------------------------------------------------------
ORCA GEOMETRY RELAXATION STEP
------------------------------------------------------------------------------
Reading the OPT-File .... done
Getting information on internals .... done
Copying old internal coords+grads .... done
Making the new internal coordinates .... (2022 redundants) done
Validating the new internal coordinates .... (2022 redundants) done
Calculating the B-matrix .... done
Calculating the G,G- and P matrices .... done
Transforming gradient to internals .... done
Projecting the internal gradient .... done
Number of atoms .... 16
Number of internal coordinates .... 78
Current Energy .... -234.148659129 Eh
Current gradient norm .... 0.006422988 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 .... 0.969876978
Lowest eigenvalues of augmented Hessian:
-0.000685643 0.009468957 0.016089674 0.025536541 0.029220423
Length of the computed step .... 0.251160981
The final length of the internal step .... 0.251160981
Converting the step to Cartesian space:
Initial RMS(Int)= 0.0284383810
Transforming coordinates:
Iter 0: RMS(Cart)= 0.0392710975 RMS(Int)= 0.0283876108
done
Storing new coordinates .... done
The predicted energy change is .... -0.000364447
Previously predicted energy change .... -0.000612439
Actually observed energy change .... -0.000809455
Ratio of predicted to observed change .... 1.321689430
New trust radius .... 0.450000000
.--------------------.
----------------------|Geometry convergence|-------------------------
Item value Tolerance Converged
---------------------------------------------------------------------
Energy change -0.0008094547 0.0000050000 NO
RMS gradient 0.0007548476 0.0001000000 NO
MAX gradient 0.0031266239 0.0003000000 NO
RMS step 0.0284383810 0.0020000000 NO
MAX step 0.0806358164 0.0040000000 NO
-------------------------------------------------------------------------
........................................................
Max(Bonds) 0.0047 Max(Angles) 1.10
Max(Dihed) 4.62 Max(Improp) 0.00
---------------------------------------------------------------------
The optimization has not yet converged - more geometry cycles are needed
---------------------------------------------------------------------------
Redundant Internal Coordinates
(Angstroem and degrees)
Definition Value dE/dq Step New-Value
----------------------------------------------------------------------------
1. B(C 1,C 0) 1.5033 0.001838 -0.0036 1.4997
2. B(C 2,C 1) 1.5529 0.001856 0.0036 1.5565
3. B(C 3,C 2) 1.5597 0.001750 0.0047 1.5644
4. B(C 4,C 3) 1.5512 0.002159 0.0030 1.5543
5. B(C 5,C 4) 1.5035 0.002166 -0.0038 1.4996
6. B(C 5,C 0) 1.3477 0.003127 -0.0013 1.3464
7. B(H 6,C 0) 1.1046 0.000524 -0.0007 1.1039
8. B(H 7,C 1) 1.1132 0.000033 -0.0004 1.1129
9. B(H 8,C 1) 1.1136 -0.000183 0.0001 1.1137
10. B(H 9,C 2) 1.1080 -0.000442 0.0002 1.1082
11. B(H 10,C 2) 1.1078 -0.000354 -0.0003 1.1074
12. B(H 11,C 3) 1.1082 -0.000457 0.0002 1.1084
13. B(H 12,C 3) 1.1079 -0.000369 -0.0003 1.1076
14. B(H 13,C 4) 1.1140 -0.000429 0.0001 1.1142
15. B(H 14,C 4) 1.1129 0.000106 -0.0003 1.1126
16. B(H 15,C 5) 1.1047 0.000651 -0.0006 1.1041
17. A(C 1,C 0,C 5) 124.55 -0.000348 0.03 124.57
18. A(C 1,C 0,H 6) 116.23 0.000049 -0.04 116.18
19. A(C 5,C 0,H 6) 119.22 0.000299 0.01 119.23
20. A(C 0,C 1,H 8) 107.44 -0.000538 0.56 108.00
21. A(C 0,C 1,C 2) 116.58 0.000327 0.06 116.64
22. A(C 2,C 1,H 8) 110.11 0.000678 -0.90 109.22
23. A(C 0,C 1,H 7) 108.01 -0.000775 0.83 108.84
24. A(H 7,C 1,H 8) 103.56 -0.000422 0.35 103.91
25. A(C 2,C 1,H 7) 110.29 0.000599 -0.80 109.49
26. A(C 3,C 2,H 9) 108.94 0.000145 -0.56 108.38
27. A(C 1,C 2,H 9) 108.27 -0.000222 0.18 108.45
28. A(C 1,C 2,C 3) 118.54 0.000151 -0.28 118.26
29. A(H 9,C 2,H 10) 104.15 -0.000774 1.02 105.17
30. A(C 3,C 2,H 10) 108.12 0.000801 -0.27 107.85
31. A(C 1,C 2,H 10) 107.88 -0.000234 0.10 107.98
32. A(C 2,C 3,C 4) 118.56 0.000031 -0.31 118.25
33. A(H 11,C 3,H 12) 104.02 -0.000528 1.09 105.11
34. A(C 4,C 3,H 12) 108.26 -0.000151 0.09 108.35
35. A(C 2,C 3,H 12) 108.58 0.000430 -0.21 108.37
36. A(C 4,C 3,H 11) 108.05 -0.000031 0.16 108.21
37. A(C 2,C 3,H 11) 108.42 0.000163 -0.61 107.81
38. A(H 13,C 4,H 14) 103.36 -0.000300 0.45 103.80
39. A(C 3,C 4,H 14) 109.84 0.000962 -1.10 108.74
40. A(C 5,C 4,H 13) 107.72 -0.000632 0.87 108.59
41. A(C 3,C 4,H 13) 110.55 0.000557 -0.53 110.02
42. A(C 5,C 4,H 14) 108.22 -0.000886 0.56 108.78
43. A(C 3,C 4,C 5) 116.32 0.000193 -0.11 116.21
44. A(C 4,C 5,H 15) 116.39 0.000027 -0.11 116.29
45. A(C 0,C 5,H 15) 119.21 0.000208 -0.01 119.19
46. A(C 0,C 5,C 4) 124.39 -0.000233 0.12 124.51
47. D(H 7,C 1,C 0,C 5) -129.45 -0.000247 -0.72 -130.16
48. D(H 7,C 1,C 0,H 6) 51.84 -0.000256 -0.18 51.66
49. D(C 2,C 1,C 0,H 6) 176.63 0.000144 -0.52 176.11
50. D(H 8,C 1,C 0,C 5) 119.42 0.000849 -1.74 117.67
51. D(C 2,C 1,C 0,C 5) -4.66 0.000153 -1.05 -5.71
52. D(C 3,C 2,C 1,H 7) 123.77 0.000009 -0.63 123.14
53. D(C 3,C 2,C 1,C 0) 0.15 0.000302 -1.12 -0.98
54. D(H 9,C 2,C 1,H 8) 2.11 0.000338 -1.99 0.12
55. D(H 9,C 2,C 1,H 7) -111.57 0.000128 -1.45 -113.02
56. D(H 9,C 2,C 1,C 0) 124.81 0.000421 -1.94 122.87
57. D(C 3,C 2,C 1,H 8) -122.55 0.000219 -1.17 -123.72
58. D(C 4,C 3,C 2,H 10) 131.12 -0.000227 3.16 134.28
59. D(C 4,C 3,C 2,H 9) -116.29 -0.000652 3.94 -112.35
60. D(H 11,C 3,C 2,C 1) -115.53 -0.000836 4.03 -111.50
61. D(C 4,C 3,C 2,C 1) 8.05 -0.000712 3.48 11.53
62. D(H 11,C 3,C 2,H 10) 7.55 -0.000351 3.71 11.25
63. D(H 11,C 3,C 2,H 9) 120.14 -0.000776 4.49 124.62
64. D(H 13,C 4,C 3,H 11) -124.99 0.000681 -3.97 -128.96
65. D(H 13,C 4,C 3,C 2) 111.25 0.000462 -3.04 108.21
66. D(C 5,C 4,C 3,H 12) -136.16 0.000222 -3.25 -139.41
67. D(C 5,C 4,C 3,H 11) 111.77 0.000922 -4.62 107.15
68. D(H 13,C 4,C 3,H 12) -12.91 -0.000019 -2.60 -15.51
69. D(C 5,C 4,C 3,C 2) -11.99 0.000703 -3.69 -15.69
70. D(C 0,C 5,C 4,H 14) 132.42 0.000387 0.60 133.02
71. D(C 0,C 5,C 4,H 13) -116.45 -0.000676 1.76 -114.69
72. D(C 0,C 5,C 4,C 3) 8.25 -0.000311 1.69 9.94
73. D(H 15,C 5,C 0,H 6) 0.08 -0.000219 0.00 0.08
74. D(H 15,C 5,C 0,C 1) -178.59 -0.000225 0.55 -178.04
75. D(C 4,C 5,C 0,H 6) 178.98 -0.000143 0.21 179.19
76. D(H 15,C 5,C 4,C 3) -172.82 -0.000235 1.89 -170.93
77. D(C 4,C 5,C 0,C 1) 0.30 -0.000149 0.76 1.06
78. D(H 15,C 5,C 4,H 13) 62.47 -0.000600 1.96 64.44
----------------------------------------------------------------------------
Geometry step timings:
Preparation and reading OPT file: 0.000 s ( 1.014 %)
Internal coordinates : 0.000 s ( 1.360 %)
B/P matrices and projection : 0.002 s (54.344 %)
Hessian update/contruction : 0.000 s ( 3.895 %)
Making the step : 0.000 s ( 8.274 %)
Converting the step to Cartesian: 0.000 s ( 0.945 %)
Storing new data : 0.000 s ( 0.507 %)
Checking convergence : 0.000 s ( 0.576 %)
Final printing : 0.001 s (29.062 %)
Total time : 0.004 s
Time for energy+gradient : 4.007 s
Time for complete geometry iter : 4.721 s
*************************************************************
* GEOMETRY OPTIMIZATION CYCLE 5 *
*************************************************************
---------------------------------
CARTESIAN COORDINATES (ANGSTROEM)
---------------------------------
C -0.713627 1.382003 -0.356356
C -1.528070 0.145698 -0.116156
C -0.738720 -1.164559 0.171782
C 0.824357 -1.102683 0.165970
C 1.503423 0.295085 0.145474
C 0.625240 1.450924 -0.230958
H -1.277436 2.292211 -0.625165
H -2.206414 -0.012452 -0.984114
H -2.221340 0.349744 0.731258
H -1.069498 -1.565428 1.150540
H -1.051282 -1.922923 -0.572259
H 1.183553 -1.675145 -0.712518
H 1.199441 -1.659925 1.046649
H 1.967564 0.508833 1.135533
H 2.369810 0.261607 -0.551717
H 1.132998 2.417012 -0.397963
----------------------------
CARTESIAN COORDINATES (A.U.)
----------------------------
NO LB ZA FRAG MASS X Y Z
0 C 6.0000 0 12.011 -1.348559 2.611606 -0.673416
1 C 6.0000 0 12.011 -2.887633 0.275330 -0.219502
2 C 6.0000 0 12.011 -1.395978 -2.200697 0.324621
3 C 6.0000 0 12.011 1.557809 -2.083769 0.313638
4 C 6.0000 0 12.011 2.841057 0.557629 0.274906
5 C 6.0000 0 12.011 1.181532 2.741849 -0.436448
6 H 1.0000 0 1.008 -2.414004 4.331650 -1.181390
7 H 1.0000 0 1.008 -4.169519 -0.023531 -1.859705
8 H 1.0000 0 1.008 -4.197724 0.660921 1.381877
9 H 1.0000 0 1.008 -2.021057 -2.958230 2.174206
10 H 1.0000 0 1.008 -1.986635 -3.633798 -1.081414
11 H 1.0000 0 1.008 2.236590 -3.165566 -1.346465
12 H 1.0000 0 1.008 2.266615 -3.136804 1.977880
13 H 1.0000 0 1.008 3.718158 0.961555 2.145846
14 H 1.0000 0 1.008 4.478292 0.494365 -1.042594
15 H 1.0000 0 1.008 2.141055 4.567490 -0.752041
--------------------------------
INTERNAL COORDINATES (ANGSTROEM)
--------------------------------
C 0 0 0 0.000000000000 0.00000000 0.00000000
C 1 0 0 1.499820330839 0.00000000 0.00000000
C 2 1 0 1.556520320778 116.62374611 0.00000000
C 3 2 1 1.564311464970 118.21233294 359.00184010
C 4 3 2 1.554125054186 118.17872195 11.49177943
C 1 2 3 1.346491449548 124.55725182 354.29173891
H 1 2 3 1.103910161241 116.18786077 176.12006416
H 2 1 3 1.112885550638 108.85832049 235.54589667
H 2 1 3 1.113718125104 107.99063614 123.36002620
H 3 2 1 1.108186690002 108.45237069 122.84014637
H 3 2 1 1.107433804407 108.00095372 236.30653466
H 4 3 2 1.108366708338 107.83855521 248.48166912
H 4 3 2 1.107611037405 108.39226747 135.18362181
H 5 4 3 1.114151159692 110.05079398 108.20094012
H 5 4 3 1.112574785864 108.75123610 221.26145778
H 6 1 2 1.104098775583 119.20797607 181.97264974
---------------------------
INTERNAL COORDINATES (A.U.)
---------------------------
C 0 0 0 0.000000000000 0.00000000 0.00000000
C 1 0 0 2.834249675373 0.00000000 0.00000000
C 2 1 0 2.941397128153 116.62374611 0.00000000
C 3 2 1 2.956120256946 118.21233294 359.00184010
C 4 3 2 2.936870730277 118.17872195 11.49177943
C 1 2 3 2.544500081312 124.55725182 354.29173891
H 1 2 3 2.086087881199 116.18786077 176.12006416
H 2 1 3 2.103048909105 108.85832049 235.54589667
H 2 1 3 2.104622246830 107.99063614 123.36002620
H 3 2 1 2.094169349360 108.45237069 122.84014637
H 3 2 1 2.092746601775 108.00095372 236.30653466
H 4 3 2 2.094509534714 107.83855521 248.48166912
H 4 3 2 2.093081523605 108.39226747 135.18362181
H 5 4 3 2.105440563609 110.05079398 108.20094012
H 5 4 3 2.102461648789 108.75123610 221.26145778
H 6 1 2 2.086444310650 119.20797607 181.97264974
************************************************************
* 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 ... 16
Number of basis functions ... 134
Number of shells ... 66
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 ... 404
# of shells in Aux-J ... 140
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 = 66
=> 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 ... 2211
Shell pairs after pre-screening ... 2179
Total number of primitive shell pairs ... 7611
Primitive shell pairs kept ... 5866
la=0 lb=0: 732 shell pairs
la=1 lb=0: 819 shell pairs
la=1 lb=1: 247 shell pairs
la=2 lb=0: 228 shell pairs
la=2 lb=1: 132 shell pairs
la=2 lb=2: 21 shell pairs
Checking whether 4 symmetric matrices of dimension 134 fit in memory
:Max Core in MB = 4096.00
MB in use = 6.24
MB left = 4089.76
MB needed = 0.28
Data fit in memory = YES
Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.0 sec)
Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 232.006817498517 Eh
Diagonalization of the overlap matrix:
Smallest eigenvalue ... 5.499e-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 ... 68164
Total number of batches ... 1075
Average number of points per batch ... 63
Average number of grid points per atom ... 4260
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: 18.1 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: 8.7 MB
************************************************************
* Program running with 10 parallel MPI-processes *
* working on a common directory *
************************************************************
----------------------------------------D-I-I-S--------------------------------------------
Iteration Energy (Eh) Delta-E RMSDP MaxDP DIISErr Damp Time(sec)
-------------------------------------------------------------------------------------------
*** Starting incremental Fock matrix formation ***
1 -234.1352418945517968 0.00e+00 6.28e-04 3.08e-03 1.27e-02 0.700 0.1
2 -234.1355616180994446 -3.20e-04 5.78e-04 2.84e-03 9.89e-03 0.700 0.1
***Turning on AO-DIIS***
3 -234.1358082833043852 -2.47e-04 4.52e-04 2.13e-03 7.19e-03 0.700 0.1
4 -234.1359832671389256 -1.75e-04 1.12e-03 5.18e-03 5.12e-03 0.000 0.1
*** Initializing SOSCF ***
---------------------------------------S-O-S-C-F--------------------------------------
Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec)
--------------------------------------------------------------------------------------
5 -234.1363936717268359 -4.10e-04 4.78e-05 1.70e-04 9.15e-05 0.1
*** Restarting incremental Fock matrix formation ***
6 -234.1363939156404683 -2.44e-07 4.24e-05 1.82e-04 3.77e-05 0.1
7 -234.1363939233337703 -7.69e-09 1.87e-05 9.32e-05 5.34e-05 0.1
**** Energy Check signals convergence ****
*****************************************************
* SUCCESS *
* SCF CONVERGED AFTER 7 CYCLES *
*****************************************************
**** ENERGY FILE WAS UPDATED (orca.en.tmp) ****
----------------
TOTAL SCF ENERGY
----------------
Total Energy : -234.13639399712466 Eh -6371.17518 eV
Components:
Nuclear Repulsion : 232.00681749851722 Eh 6313.22646 eV
Electronic Energy : -466.14321149564188 Eh -12684.40165 eV
One Electron Energy: -773.68197557742462 Eh -21052.95687 eV
Two Electron Energy: 307.53876408178274 Eh 8368.55522 eV
Virial components:
Potential Energy : -465.32072478414864 Eh -12662.02065 eV
Kinetic Energy : 231.18433078702398 Eh 6290.84546 eV
Virial Ratio : 2.01276930490942
DFT components:
N(Alpha) : 23.000017737415 electrons
N(Beta) : 23.000017737415 electrons
N(Total) : 46.000035474831 electrons
E(X) : -34.348504260266 Eh
E(C) : -1.505101507199 Eh
E(XC) : -35.853605767464 Eh
---------------
SCF CONVERGENCE
---------------
Last Energy change ... 7.6933e-09 Tolerance : 1.0000e-08
Last MAX-Density change ... 9.3160e-05 Tolerance : 1.0000e-07
Last RMS-Density change ... 1.8714e-05 Tolerance : 5.0000e-09
Last DIIS Error ... 9.1479e-05 Tolerance : 5.0000e-07
Last Orbital Gradient ... 5.3426e-05 Tolerance : 1.0000e-05
Last Orbital Rotation ... 4.4607e-05 Tolerance : 1.0000e-05
Total SCF time: 0 days 0 hours 0 min 0 sec
Finished LeanSCF after 0.9 sec
Maximum memory used throughout the entire LEANSCF-calculation: 8.6 MB
-------------------------------------------------------------------------------
DFT DISPERSION CORRECTION
DFTD4 V3.4.0
-------------------------------------------------------------------------------
------------------------- ----------------
Dispersion correction -0.012856203
------------------------- ----------------
------------------------- --------------------
FINAL SINGLE POINT ENERGY -234.149250200525
------------------------- --------------------
************************************************************
* 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 : -0.000191839 0.000330044 -0.000082880
2 C : -0.000376943 0.000009542 -0.000020975
3 C : -0.000185151 -0.000307332 0.000044158
4 C : 0.000207620 -0.000291446 0.000044643
5 C : 0.000372261 0.000045815 0.000039398
6 C : 0.000169875 0.000347213 -0.000049761
7 H : -0.000049113 0.000093216 -0.000026338
8 H : -0.000102604 0.000000817 -0.000034398
9 H : -0.000106675 0.000011878 0.000022709
10 H : -0.000056604 -0.000090430 0.000047388
11 H : -0.000051419 -0.000099530 -0.000016234
12 H : 0.000063826 -0.000095561 -0.000020418
13 H : 0.000057943 -0.000086021 0.000042205
14 H : 0.000101911 0.000022352 0.000042131
15 H : 0.000103707 0.000011107 -0.000014815
16 H : 0.000043208 0.000098336 -0.000016814
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 ... 0.0009868048
RMS gradient ... 0.0001424330
MAX gradient ... 0.0003769435
------------------
CARTESIAN GRADIENT
------------------
1 C : -0.001053952 0.000597850 -0.000629415
2 C : -0.001020667 0.003496114 0.000279751
3 C : -0.003091997 -0.003499518 -0.002161902
4 C : 0.003329264 -0.002519497 0.002692536
5 C : 0.000870342 0.003861515 -0.000924310
6 C : 0.000463172 0.000118271 0.000491162
7 H : -0.000279578 -0.000065508 0.000116413
8 H : -0.000064024 -0.000802095 0.000260066
9 H : 0.000164629 -0.000414229 0.000174780
10 H : 0.000610555 -0.000534223 -0.000243567
11 H : 0.000054114 0.000939745 -0.000655553
12 H : -0.000454770 -0.000933289 0.000744845
13 H : -0.000490610 0.000923308 0.000506336
14 H : 0.000881807 -0.000710933 -0.000617131
15 H : -0.000269861 -0.000528157 -0.000362541
16 H : 0.000351577 0.000070646 0.000328530
Difference to translation invariance:
: -0.0000000000 0.0000000000 -0.0000000000
Difference to rotation invariance:
: 0.0001223246 0.0000062010 -0.0000129515
Norm of the Cartesian gradient ... 0.0095813403
RMS gradient ... 0.0013829473
MAX gradient ... 0.0038615152
-------
TIMINGS
-------
Total SCF gradient time .... 0.392 sec
Densities .... 0.000 sec ( 0.1%)
One electron gradient .... 0.018 sec ( 4.6%)
RI-J Coulomb gradient .... 0.111 sec ( 28.3%)
XC gradient .... 0.221 sec ( 56.4%)
Maximum memory used throughout the entire SCFGRAD-calculation: 28.5 MB
------------------------------------------------------------------------------
ORCA GEOMETRY RELAXATION STEP
------------------------------------------------------------------------------
Reading the OPT-File .... done
Getting information on internals .... done
Copying old internal coords+grads .... done
Making the new internal coordinates .... (2022 redundants) done
Validating the new internal coordinates .... (2022 redundants) done
Calculating the B-matrix .... done
Calculating the G,G- and P matrices .... done
Transforming gradient to internals .... done
Projecting the internal gradient .... done
Number of atoms .... 16
Number of internal coordinates .... 78
Current Energy .... -234.149250201 Eh
Current gradient norm .... 0.009581340 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 .... 0.805247266
Lowest eigenvalues of augmented Hessian:
-0.001774185 0.002960145 0.016150316 0.025757427 0.029220649
Length of the computed step .... 0.736344201
Warning: the length of the step is outside the trust region - taking restricted step instead
The input lambda is .... 0.000297
iter: 5 x= -0.003438 g= 159.591188 f(x)= 0.117183
iter: 10 x= -0.003732 g= 80.368553 f(x)= 0.000000
The output lambda is .... -0.003732 (10 iterations)
The final length of the internal step .... 0.450000000
Converting the step to Cartesian space:
Initial RMS(Int)= 0.0509524665
Transforming coordinates:
Iter 0: RMS(Cart)= 0.0719561760 RMS(Int)= 0.0507599903
Iter 5: RMS(Cart)= 0.0000001059 RMS(Int)= 0.0000000899
done
Storing new coordinates .... done
The predicted energy change is .... -0.000940653
Previously predicted energy change .... -0.000364447
Actually observed energy change .... -0.000591071
Ratio of predicted to observed change .... 1.621829859
New trust radius .... 0.300000000
.--------------------.
----------------------|Geometry convergence|-------------------------
Item value Tolerance Converged
---------------------------------------------------------------------
Energy change -0.0005910712 0.0000050000 NO
RMS gradient 0.0007523702 0.0001000000 NO
MAX gradient 0.0030253476 0.0003000000 NO
RMS step 0.0509524665 0.0020000000 NO
MAX step 0.1341616021 0.0040000000 NO
-------------------------------------------------------------------------
........................................................
Max(Bonds) 0.0059 Max(Angles) 1.30
Max(Dihed) 7.69 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) 1.4998 0.000502 -0.0051 1.4947
2. B(C 2,C 1) 1.5565 0.002420 0.0018 1.5584
3. B(C 3,C 2) 1.5643 0.003025 0.0021 1.5664
4. B(C 4,C 3) 1.5541 0.002974 -0.0001 1.5540
5. B(C 5,C 4) 1.4996 0.000660 -0.0059 1.4937
6. B(C 5,C 0) 1.3465 0.001680 -0.0027 1.3438
7. B(H 6,C 0) 1.1039 0.000061 -0.0010 1.1029
8. B(H 7,C 1) 1.1129 -0.000049 -0.0004 1.1125
9. B(H 8,C 1) 1.1137 -0.000046 0.0002 1.1139
10. B(H 9,C 2) 1.1082 -0.000203 0.0008 1.1089
11. B(H 10,C 2) 1.1074 -0.000220 0.0000 1.1075
12. B(H 11,C 3) 1.1084 -0.000257 0.0008 1.1092
13. B(H 12,C 3) 1.1076 -0.000227 0.0002 1.1078
14. B(H 13,C 4) 1.1142 -0.000318 0.0008 1.1149
15. B(H 14,C 4) 1.1126 0.000033 -0.0005 1.1121
16. B(H 15,C 5) 1.1041 0.000174 -0.0011 1.1030
17. A(C 1,C 0,C 5) 124.56 -0.000104 0.03 124.59
18. A(C 1,C 0,H 6) 116.19 -0.000237 -0.01 116.18
19. A(C 5,C 0,H 6) 119.23 0.000344 -0.04 119.19
20. A(C 0,C 1,H 8) 107.99 0.000300 0.57 108.56
21. A(C 0,C 1,C 2) 116.62 0.000495 -0.07 116.55
22. A(C 2,C 1,H 8) 109.22 -0.000596 -1.09 108.13
23. A(C 0,C 1,H 7) 108.86 0.000394 1.06 109.92
24. A(H 7,C 1,H 8) 103.89 0.000142 0.43 104.32
25. A(C 2,C 1,H 7) 109.50 -0.000758 -0.83 108.67
26. A(C 3,C 2,H 9) 108.41 -0.000548 -0.42 107.99
27. A(C 1,C 2,H 9) 108.45 0.000344 0.26 108.71
28. A(C 1,C 2,C 3) 118.21 -0.000316 -0.42 117.79
29. A(H 9,C 2,H 10) 105.16 0.000382 1.10 106.26
30. A(C 3,C 2,H 10) 107.85 0.000152 -0.46 107.39
31. A(C 1,C 2,H 10) 108.00 0.000072 0.12 108.12
32. A(C 2,C 3,C 4) 118.18 -0.000549 -0.50 117.68
33. A(H 11,C 3,H 12) 105.11 0.000659 1.18 106.28
34. A(C 4,C 3,H 12) 108.36 -0.000501 0.21 108.57
35. A(C 2,C 3,H 12) 108.39 0.000638 -0.38 108.01
36. A(C 4,C 3,H 11) 108.21 0.000495 0.19 108.40
37. A(C 2,C 3,H 11) 107.84 -0.000595 -0.50 107.34
38. A(H 13,C 4,H 14) 103.78 0.000333 0.45 104.23
39. A(C 3,C 4,H 14) 108.75 -0.000573 -1.30 107.45
40. A(C 5,C 4,H 13) 108.61 0.000215 1.15 109.76
41. A(C 3,C 4,H 13) 110.05 -0.000293 -0.58 109.48
42. A(C 5,C 4,H 14) 108.78 0.000124 0.76 109.54
43. A(C 3,C 4,C 5) 116.14 0.000215 -0.37 115.77
44. A(C 4,C 5,H 15) 116.30 -0.000583 -0.00 116.30
45. A(C 0,C 5,H 15) 119.21 0.000140 -0.02 119.19
46. A(C 0,C 5,C 4) 124.49 0.000441 0.03 124.52
47. D(H 7,C 1,C 0,C 5) -130.16 0.000321 -1.16 -131.32
48. D(H 7,C 1,C 0,H 6) 51.67 0.000213 -0.29 51.37
49. D(C 2,C 1,C 0,H 6) 176.12 -0.000104 -0.57 175.55
50. D(H 8,C 1,C 0,C 5) 117.65 -0.000187 -2.48 115.18
51. D(C 2,C 1,C 0,C 5) -5.71 0.000005 -1.44 -7.15
52. D(C 3,C 2,C 1,H 7) 123.13 0.000870 -2.07 121.06
53. D(C 3,C 2,C 1,C 0) -1.00 0.000596 -2.75 -3.75
54. D(H 9,C 2,C 1,H 8) 0.11 -0.000372 -3.20 -3.08
55. D(H 9,C 2,C 1,H 7) -113.03 0.000180 -2.71 -115.75
56. D(H 9,C 2,C 1,C 0) 122.84 -0.000094 -3.40 119.44
57. D(C 3,C 2,C 1,H 8) -123.72 0.000318 -2.55 -126.27
58. D(C 4,C 3,C 2,H 10) 134.26 -0.001099 6.27 140.53
59. D(C 4,C 3,C 2,H 9) -112.37 -0.000849 7.10 -105.26
60. D(H 11,C 3,C 2,C 1) -111.52 -0.000858 7.31 -104.21
61. D(C 4,C 3,C 2,C 1) 11.49 -0.001095 6.81 18.30
62. D(H 11,C 3,C 2,H 10) 11.25 -0.000862 6.77 18.02
63. D(H 11,C 3,C 2,H 9) 124.62 -0.000612 7.60 132.22
64. D(H 13,C 4,C 3,H 11) -128.97 0.000274 -6.90 -135.88
65. D(H 13,C 4,C 3,C 2) 108.20 0.001062 -6.04 102.16
66. D(C 5,C 4,C 3,H 12) -139.40 0.000830 -6.11 -145.51
67. D(C 5,C 4,C 3,H 11) 107.13 0.000063 -7.69 99.45
68. D(H 13,C 4,C 3,H 12) -15.51 0.001041 -5.33 -20.83
69. D(C 5,C 4,C 3,C 2) -15.69 0.000851 -6.82 -22.51
70. D(C 0,C 5,C 4,H 14) 132.99 -0.000632 1.54 134.53
71. D(C 0,C 5,C 4,H 13) -114.67 -0.000071 3.02 -111.65
72. D(C 0,C 5,C 4,C 3) 9.96 -0.000126 2.93 12.88
73. D(H 15,C 5,C 0,H 6) 0.09 0.000041 0.03 0.12
74. D(H 15,C 5,C 0,C 1) -178.03 -0.000061 0.92 -177.11
75. D(C 4,C 5,C 0,H 6) 179.19 -0.000153 0.46 179.65
76. D(H 15,C 5,C 4,C 3) -170.92 -0.000309 3.35 -167.57
77. D(C 4,C 5,C 0,C 1) 1.07 -0.000254 1.35 2.43
78. D(H 15,C 5,C 4,H 13) 64.45 -0.000254 3.44 67.89
----------------------------------------------------------------------------
Geometry step timings:
Preparation and reading OPT file: 0.000 s ( 0.914 %)
Internal coordinates : 0.000 s ( 1.392 %)
B/P matrices and projection : 0.003 s (71.384 %)
Hessian update/contruction : 0.000 s ( 3.637 %)
Making the step : 0.001 s (16.022 %)
Converting the step to Cartesian: 0.000 s ( 1.060 %)
Storing new data : 0.000 s ( 0.436 %)
Checking convergence : 0.000 s ( 0.499 %)
Final printing : 0.000 s ( 4.634 %)
Total time : 0.005 s
Time for energy+gradient : 3.900 s
Time for complete geometry iter : 4.543 s
*************************************************************
* GEOMETRY OPTIMIZATION CYCLE 6 *
*************************************************************
---------------------------------
CARTESIAN COORDINATES (ANGSTROEM)
---------------------------------
C -0.707022 1.373146 -0.384601
C -1.524670 0.149380 -0.121528
C -0.737496 -1.157197 0.197454
C 0.825874 -1.099220 0.126761
C 1.494414 0.302288 0.178206
C 0.626147 1.447220 -0.229902
H -1.264886 2.276226 -0.684020
H -2.204532 -0.044629 -0.980456
H -2.210699 0.357856 0.730953
H -1.022867 -1.507170 1.210297
H -1.072348 -1.942925 -0.507543
H 1.134383 -1.601043 -0.813100
H 1.230425 -1.714370 0.954466
H 1.902762 0.483263 1.199773
H 2.394867 0.267172 -0.473464
H 1.135647 2.410003 -0.403296
----------------------------
CARTESIAN COORDINATES (A.U.)
----------------------------
NO LB ZA FRAG MASS X Y Z
0 C 6.0000 0 12.011 -1.336077 2.594870 -0.726790
1 C 6.0000 0 12.011 -2.881209 0.282287 -0.229654
2 C 6.0000 0 12.011 -1.393665 -2.186785 0.373135
3 C 6.0000 0 12.011 1.560676 -2.077225 0.239543
4 C 6.0000 0 12.011 2.824034 0.571242 0.336760
5 C 6.0000 0 12.011 1.183246 2.734849 -0.434453
6 H 1.0000 0 1.008 -2.390287 4.301443 -1.292610
7 H 1.0000 0 1.008 -4.165961 -0.084336 -1.852793
8 H 1.0000 0 1.008 -4.177616 0.676250 1.381300
9 H 1.0000 0 1.008 -1.932939 -2.848138 2.287130
10 H 1.0000 0 1.008 -2.026443 -3.671597 -0.959117
11 H 1.0000 0 1.008 2.143673 -3.025534 -1.536536
12 H 1.0000 0 1.008 2.325165 -3.239691 1.803680
13 H 1.0000 0 1.008 3.595699 0.913235 2.267241
14 H 1.0000 0 1.008 4.525642 0.504883 -0.894717
15 H 1.0000 0 1.008 2.146061 4.554245 -0.762119
--------------------------------
INTERNAL COORDINATES (ANGSTROEM)
--------------------------------
C 0 0 0 0.000000000000 0.00000000 0.00000000
C 1 0 0 1.495112153862 0.00000000 0.00000000
C 2 1 0 1.558376222600 116.48930034 0.00000000
C 3 2 1 1.566041280103 117.64448659 356.24610225
C 4 3 2 1.553646641138 117.48206104 18.26145926
C 1 2 3 1.344156566095 124.55980903 352.86352093
H 1 2 3 1.102912803133 116.19059767 175.56070874
H 2 1 3 1.112478645537 109.94402001 235.82025323
H 2 1 3 1.113921045217 108.55871266 122.29473642
H 3 2 1 1.108949068167 108.75732276 119.42277556
H 3 2 1 1.107481927549 108.16841249 234.40480106
H 4 3 2 1.109207816553 107.40718908 255.78517187
H 4 3 2 1.107775732193 108.07621104 141.49627997
H 5 4 3 1.114943162895 109.53369723 102.15007738
H 5 4 3 1.112079788034 107.48938848 214.78724312
H 6 1 2 1.102999033441 119.21946335 182.90261425
---------------------------
INTERNAL COORDINATES (A.U.)
---------------------------
C 0 0 0 0.000000000000 0.00000000 0.00000000
C 1 0 0 2.825352510296 0.00000000 0.00000000
C 2 1 0 2.944904274330 116.48930034 0.00000000
C 3 2 1 2.959389133810 117.64448659 356.24610225
C 4 3 2 2.935966660638 117.48206104 18.26145926
C 1 2 3 2.540087791031 124.55980903 352.86352093
H 1 2 3 2.084203147517 116.19059767 175.56070874
H 2 1 3 2.102279969901 109.94402001 235.82025323
H 2 1 3 2.105005710272 108.55871266 122.29473642
H 3 2 1 2.095610035303 108.75732276 119.42277556
H 3 2 1 2.092837541334 108.16841249 234.40480106
H 4 3 2 2.096098998891 107.40718908 255.78517187
H 4 3 2 2.093392751649 108.07621104 141.49627997
H 5 4 3 2.106937232760 109.53369723 102.15007738
H 5 4 3 2.101526238454 107.48938848 214.78724312
H 6 1 2 2.084366099183 119.21946335 182.90261425
************************************************************
* 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 ... 16
Number of basis functions ... 134
Number of shells ... 66
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 ... 404
# of shells in Aux-J ... 140
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 = 66
=> 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 ... 2211
Shell pairs after pre-screening ... 2180
Total number of primitive shell pairs ... 7611
Primitive shell pairs kept ... 5878
la=0 lb=0: 732 shell pairs
la=1 lb=0: 819 shell pairs
la=1 lb=1: 248 shell pairs
la=2 lb=0: 228 shell pairs
la=2 lb=1: 132 shell pairs
la=2 lb=2: 21 shell pairs
Checking whether 4 symmetric matrices of dimension 134 fit in memory
:Max Core in MB = 4096.00
MB in use = 6.25
MB left = 4089.75
MB needed = 0.28
Data fit in memory = YES
Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.0 sec)
Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 232.437597153134 Eh
Diagonalization of the overlap matrix:
Smallest eigenvalue ... 5.882e-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 ... 68172
Total number of batches ... 1073
Average number of points per batch ... 63
Average number of grid points per atom ... 4261
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: 18.1 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: 8.7 MB
************************************************************
* Program running with 10 parallel MPI-processes *
* working on a common directory *
************************************************************
----------------------------------------D-I-I-S--------------------------------------------
Iteration Energy (Eh) Delta-E RMSDP MaxDP DIISErr Damp Time(sec)
-------------------------------------------------------------------------------------------
*** Starting incremental Fock matrix formation ***
1 -234.1337710373925631 0.00e+00 1.11e-03 5.66e-03 2.32e-02 0.700 0.1
2 -234.1348058572502566 -1.03e-03 1.04e-03 5.22e-03 1.80e-02 0.700 0.1
***Turning on AO-DIIS***
3 -234.1356058654875767 -8.00e-04 8.17e-04 3.95e-03 1.31e-02 0.700 0.1
4 -234.1361740040504458 -5.68e-04 2.02e-03 9.57e-03 9.32e-03 0.000 0.1
*** Initializing SOSCF ***
---------------------------------------S-O-S-C-F--------------------------------------
Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec)
--------------------------------------------------------------------------------------
5 -234.1375046877594457 -1.33e-03 8.10e-05 2.97e-04 1.65e-04 0.1
*** Restarting incremental Fock matrix formation ***
6 -234.1375054323239908 -7.45e-07 6.90e-05 2.87e-04 6.81e-05 0.1
7 -234.1375055400871759 -1.08e-07 2.83e-05 1.23e-04 5.66e-05 0.1
8 -234.1375056289236625 -8.88e-08 1.77e-05 6.33e-05 1.52e-05 0.1
9 -234.1375056428065875 -1.39e-08 5.57e-06 6.26e-05 1.54e-05 0.1
10 -234.1375056385441837 4.26e-09 5.48e-06 4.08e-05 2.76e-05 0.1
**** Energy Check signals convergence ****
*****************************************************
* SUCCESS *
* SCF CONVERGED AFTER 10 CYCLES *
*****************************************************
**** ENERGY FILE WAS UPDATED (orca.en.tmp) ****
----------------
TOTAL SCF ENERGY
----------------
Total Energy : -234.13750564338628 Eh -6371.20543 eV
Components:
Nuclear Repulsion : 232.43759715313357 Eh 6324.94857 eV
Electronic Energy : -466.57510279651984 Eh -12696.15401 eV
One Electron Energy: -774.53685349019236 Eh -21076.21928 eV
Two Electron Energy: 307.96175069367251 Eh 8380.06527 eV
Virial components:
Potential Energy : -465.34197875714642 Eh -12662.59900 eV
Kinetic Energy : 231.20447311376012 Eh 6291.39356 eV
Virial Ratio : 2.01268588141970
DFT components:
N(Alpha) : 23.000022223110 electrons
N(Beta) : 23.000022223110 electrons
N(Total) : 46.000044446219 electrons
E(X) : -34.353012593255 Eh
E(C) : -1.505502250238 Eh
E(XC) : -35.858514843493 Eh
---------------
SCF CONVERGENCE
---------------
Last Energy change ... -4.2624e-09 Tolerance : 1.0000e-08
Last MAX-Density change ... 4.0812e-05 Tolerance : 1.0000e-07
Last RMS-Density change ... 5.4793e-06 Tolerance : 5.0000e-09
Last DIIS Error ... 1.6460e-04 Tolerance : 5.0000e-07
Last Orbital Gradient ... 2.7573e-05 Tolerance : 1.0000e-05
Last Orbital Rotation ... 4.0224e-05 Tolerance : 1.0000e-05
Total SCF time: 0 days 0 hours 0 min 1 sec
Finished LeanSCF after 1.3 sec
Maximum memory used throughout the entire LEANSCF-calculation: 8.7 MB
-------------------------------------------------------------------------------
DFT DISPERSION CORRECTION
DFTD4 V3.4.0
-------------------------------------------------------------------------------
------------------------- ----------------
Dispersion correction -0.012898485
------------------------- ----------------
------------------------- --------------------
FINAL SINGLE POINT ENERGY -234.150404128560
------------------------- --------------------
************************************************************
* 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 : -0.000189754 0.000328338 -0.000088449
2 C : -0.000375910 0.000009215 -0.000020408
3 C : -0.000184470 -0.000305028 0.000050047
4 C : 0.000207520 -0.000289959 0.000035164
5 C : 0.000369692 0.000045937 0.000046413
6 C : 0.000169375 0.000345288 -0.000049154
7 H : -0.000049120 0.000093430 -0.000029295
8 H : -0.000103739 0.000000144 -0.000034311
9 H : -0.000107321 0.000011836 0.000022394
10 H : -0.000056898 -0.000090672 0.000049829
11 H : -0.000051447 -0.000099307 -0.000013001
12 H : 0.000064106 -0.000095120 -0.000023486
13 H : 0.000058093 -0.000086763 0.000037428
14 H : 0.000102692 0.000022484 0.000045138
15 H : 0.000103558 0.000011025 -0.000011255
16 H : 0.000043625 0.000099152 -0.000017055
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 ... 0.0009836054
RMS gradient ... 0.0001419712
MAX gradient ... 0.0003759100
------------------
CARTESIAN GRADIENT
------------------
1 C : 0.001391431 -0.001033001 -0.000570866
2 C : -0.000254529 0.009293824 -0.000687478
3 C : -0.006669976 -0.004571614 -0.003124692
4 C : 0.007204410 -0.003507455 0.003382666
5 C : -0.000693949 0.010219567 -0.002162256
6 C : -0.001848545 -0.002233029 0.001110644
7 H : 0.000007147 -0.000711567 0.000255172
8 H : 0.000291860 -0.002637588 0.000542315
9 H : 0.000660422 -0.001680218 0.001161802
10 H : 0.001453921 -0.000220916 0.000575343
11 H : 0.000764273 0.001518222 -0.002088512
12 H : -0.001461987 -0.001064323 -0.000044431
13 H : -0.001269690 0.001607266 0.001841345
14 H : 0.001070090 -0.002021751 -0.000046969
15 H : -0.000873773 -0.002251891 -0.000799431
16 H : 0.000228898 -0.000705525 0.000655346
Difference to translation invariance:
: -0.0000000000 0.0000000000 -0.0000000000
Difference to rotation invariance:
: -0.0000019922 0.0000092970 -0.0000708647
Norm of the Cartesian gradient ... 0.0201514979
RMS gradient ... 0.0029086182
MAX gradient ... 0.0102195673
-------
TIMINGS
-------
Total SCF gradient time .... 0.369 sec
Densities .... 0.000 sec ( 0.1%)
One electron gradient .... 0.017 sec ( 4.7%)
RI-J Coulomb gradient .... 0.079 sec ( 21.4%)
XC gradient .... 0.240 sec ( 65.1%)
Maximum memory used throughout the entire SCFGRAD-calculation: 28.5 MB
------------------------------------------------------------------------------
ORCA GEOMETRY RELAXATION STEP
------------------------------------------------------------------------------
Reading the OPT-File .... done
Getting information on internals .... done
Copying old internal coords+grads .... done
Making the new internal coordinates .... (2022 redundants) done
Validating the new internal coordinates .... (2022 redundants) done
Calculating the B-matrix .... done
Calculating the G,G- and P matrices .... done
Transforming gradient to internals .... done
Projecting the internal gradient .... done
Number of atoms .... 16
Number of internal coordinates .... 78
Current Energy .... -234.150404129 Eh
Current gradient norm .... 0.020151498 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 .... 0.820834027
Lowest eigenvalues of augmented Hessian:
-0.001916422 0.002843448 0.016159537 0.025759641 0.029220771
Length of the computed step .... 0.695837124
Warning: the length of the step is outside the trust region - taking restricted step instead
The input lambda is .... 0.000297
iter: 5 x= -0.004674 g= 107.228615 f(x)= 0.154561
iter: 10 x= -0.006212 g= 23.565832 f(x)= 0.000000
The output lambda is .... -0.006212 (11 iterations)
The final length of the internal step .... 0.300000000
Converting the step to Cartesian space:
Initial RMS(Int)= 0.0339683110
Transforming coordinates:
Iter 0: RMS(Cart)= 0.0482552954 RMS(Int)= 0.0338658287
Iter 5: RMS(Cart)= 0.0000000073 RMS(Int)= 0.0000000059
done
Storing new coordinates .... done
The predicted energy change is .... -0.000790620
Previously predicted energy change .... -0.000940653
Actually observed energy change .... -0.001153928
Ratio of predicted to observed change .... 1.226730436
New trust radius .... 0.450000000
.--------------------.
----------------------|Geometry convergence|-------------------------
Item value Tolerance Converged
---------------------------------------------------------------------
Energy change -0.0011539280 0.0000050000 NO
RMS gradient 0.0012421498 0.0001000000 NO
MAX gradient 0.0035781690 0.0003000000 NO
RMS step 0.0339683110 0.0020000000 NO
MAX step 0.0854114898 0.0040000000 NO
-------------------------------------------------------------------------
........................................................
Max(Bonds) 0.0016 Max(Angles) 0.50
Max(Dihed) 4.89 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) 1.4951 -0.001736 -0.0015 1.4936
2. B(C 2,C 1) 1.5584 0.001801 0.0006 1.5590
3. B(C 3,C 2) 1.5660 0.003578 -0.0004 1.5656
4. B(C 4,C 3) 1.5536 0.002666 -0.0009 1.5527
5. B(C 5,C 4) 1.4938 -0.002187 -0.0016 1.4921
6. B(C 5,C 0) 1.3442 -0.001329 -0.0008 1.3433
7. B(H 6,C 0) 1.1029 -0.000655 -0.0002 1.1027
8. B(H 7,C 1) 1.1125 -0.000137 -0.0002 1.1123
9. B(H 8,C 1) 1.1139 0.000168 0.0000 1.1139
10. B(H 9,C 2) 1.1089 0.000221 0.0004 1.1093
11. B(H 10,C 2) 1.1075 0.000022 0.0001 1.1076
12. B(H 11,C 3) 1.1092 0.000112 0.0005 1.1097
13. B(H 12,C 3) 1.1078 0.000020 0.0002 1.1080
14. B(H 13,C 4) 1.1149 0.000021 0.0003 1.1153
15. B(H 14,C 4) 1.1121 -0.000168 -0.0001 1.1120
16. B(H 15,C 5) 1.1030 -0.000613 -0.0003 1.1027
17. A(C 1,C 0,C 5) 124.56 0.000336 -0.00 124.56
18. A(C 1,C 0,H 6) 116.19 -0.000561 0.02 116.21
19. A(C 5,C 0,H 6) 119.20 0.000233 -0.03 119.16
20. A(C 0,C 1,H 8) 108.56 0.001325 0.14 108.70
21. A(C 0,C 1,C 2) 116.49 0.000454 -0.07 116.42
22. A(C 2,C 1,H 8) 108.14 -0.002061 -0.43 107.71
23. A(C 0,C 1,H 7) 109.94 0.001864 0.43 110.38
24. A(H 7,C 1,H 8) 104.31 0.000763 0.13 104.44
25. A(C 2,C 1,H 7) 108.69 -0.002344 -0.21 108.48
26. A(C 3,C 2,H 9) 108.05 -0.001135 -0.09 107.96
27. A(C 1,C 2,H 9) 108.76 0.000818 0.14 108.90
28. A(C 1,C 2,C 3) 117.64 -0.000772 -0.21 117.44
29. A(H 9,C 2,H 10) 106.24 0.001801 0.34 106.58
30. A(C 3,C 2,H 10) 107.42 -0.000938 -0.19 107.23
31. A(C 1,C 2,H 10) 108.17 0.000502 0.05 108.22
32. A(C 2,C 3,C 4) 117.48 -0.001154 -0.24 117.24
33. A(H 11,C 3,H 12) 106.28 0.001960 0.39 106.67
34. A(C 4,C 3,H 12) 108.60 -0.000830 0.15 108.75
35. A(C 2,C 3,H 12) 108.08 0.000711 -0.20 107.87
36. A(C 4,C 3,H 11) 108.45 0.000932 0.08 108.53
37. A(C 2,C 3,H 11) 107.41 -0.001282 -0.12 107.29
38. A(H 13,C 4,H 14) 104.21 0.000964 0.12 104.33
39. A(C 3,C 4,H 14) 107.49 -0.002421 -0.49 107.00
40. A(C 5,C 4,H 13) 109.80 0.001169 0.50 110.31
41. A(C 3,C 4,H 13) 109.53 -0.001220 -0.20 109.33
42. A(C 5,C 4,H 14) 109.56 0.001362 0.33 109.89
43. A(C 3,C 4,C 5) 115.61 0.000174 -0.24 115.37
44. A(C 4,C 5,H 15) 116.33 -0.001309 0.08 116.41
45. A(C 0,C 5,H 15) 119.22 0.000034 -0.02 119.20
46. A(C 0,C 5,C 4) 124.45 0.001272 -0.06 124.40
47. D(H 7,C 1,C 0,C 5) -131.32 0.001037 -0.61 -131.92
48. D(H 7,C 1,C 0,H 6) 51.38 0.000833 -0.14 51.24
49. D(C 2,C 1,C 0,H 6) 175.56 -0.000422 -0.12 175.44
50. D(H 8,C 1,C 0,C 5) 115.16 -0.001562 -1.09 114.07
51. D(C 2,C 1,C 0,C 5) -7.14 -0.000217 -0.58 -7.72
52. D(C 3,C 2,C 1,H 7) 121.06 0.001802 -1.88 119.18
53. D(C 3,C 2,C 1,C 0) -3.75 0.000914 -2.23 -5.98
54. D(H 9,C 2,C 1,H 8) -3.09 -0.000929 -2.13 -5.22
55. D(H 9,C 2,C 1,H 7) -115.76 0.000382 -2.02 -117.78
56. D(H 9,C 2,C 1,C 0) 119.42 -0.000506 -2.36 117.06
57. D(C 3,C 2,C 1,H 8) -126.27 0.000491 -2.00 -128.27
58. D(C 4,C 3,C 2,H 10) 140.49 -0.002233 4.51 145.00
59. D(C 4,C 3,C 2,H 9) -105.27 -0.001168 4.76 -100.51
60. D(H 11,C 3,C 2,C 1) -104.21 -0.000973 4.89 -99.32
61. D(C 4,C 3,C 2,C 1) 18.26 -0.001592 4.76 23.02
62. D(H 11,C 3,C 2,H 10) 18.01 -0.001613 4.64 22.65
63. D(H 11,C 3,C 2,H 9) 132.25 -0.000549 4.89 137.14
64. D(H 13,C 4,C 3,H 11) -135.91 -0.000050 -4.41 -140.32
65. D(H 13,C 4,C 3,C 2) 102.15 0.001726 -4.16 97.99
66. D(C 5,C 4,C 3,H 12) -145.48 0.001621 -4.16 -149.64
67. D(C 5,C 4,C 3,H 11) 99.43 -0.000746 -4.74 94.69
68. D(H 13,C 4,C 3,H 12) -20.82 0.002316 -3.84 -24.65
69. D(C 5,C 4,C 3,C 2) -22.51 0.001030 -4.49 -27.00
70. D(C 0,C 5,C 4,H 14) 134.49 -0.001866 1.26 135.75
71. D(C 0,C 5,C 4,H 13) -111.63 0.000678 1.85 -109.78
72. D(C 0,C 5,C 4,C 3) 12.89 0.000137 1.82 14.71
73. D(H 15,C 5,C 0,H 6) 0.13 0.000401 0.01 0.14
74. D(H 15,C 5,C 0,C 1) -177.10 0.000211 0.48 -176.61
75. D(C 4,C 5,C 0,H 6) 179.66 -0.000112 0.31 179.97
76. D(H 15,C 5,C 4,C 3) -167.57 -0.000357 2.12 -165.45
77. D(C 4,C 5,C 0,C 1) 2.43 -0.000302 0.79 3.22
78. D(H 15,C 5,C 4,H 13) 67.91 0.000184 2.14 70.06
----------------------------------------------------------------------------
Geometry step timings:
Preparation and reading OPT file: 0.000 s ( 0.353 %)
Internal coordinates : 0.000 s ( 0.415 %)
B/P matrices and projection : 0.000 s ( 8.734 %)
Hessian update/contruction : 0.000 s ( 3.485 %)
Making the step : 0.001 s (14.419 %)
Converting the step to Cartesian: 0.000 s ( 0.954 %)
Storing new data : 0.000 s ( 0.436 %)
Checking convergence : 0.000 s ( 0.560 %)
Final printing : 0.003 s (70.643 %)
Total time : 0.005 s
Time for energy+gradient : 4.188 s
Time for complete geometry iter : 4.801 s
*************************************************************
* GEOMETRY OPTIMIZATION CYCLE 7 *
*************************************************************
---------------------------------
CARTESIAN COORDINATES (ANGSTROEM)
---------------------------------
C -0.702791 1.367176 -0.401245
C -1.522576 0.148750 -0.126090
C -0.734588 -1.152046 0.216679
C 0.825144 -1.096127 0.099582
C 1.488586 0.303641 0.198744
C 0.627588 1.445099 -0.228295
H -1.257076 2.265877 -0.719142
H -2.200421 -0.063979 -0.981969
H -2.208348 0.364105 0.724903
H -0.990409 -1.467003 1.249111
H -1.086127 -1.958809 -0.455897
H 1.100967 -1.550420 -0.874556
H 1.250580 -1.749623 0.886715
H 1.859968 0.464987 1.237921
H 2.411116 0.272123 -0.421337
H 1.138387 2.406249 -0.405125
----------------------------
CARTESIAN COORDINATES (A.U.)
----------------------------
NO LB ZA FRAG MASS X Y Z
0 C 6.0000 0 12.011 -1.328083 2.583589 -0.758243
1 C 6.0000 0 12.011 -2.877251 0.281097 -0.238276
2 C 6.0000 0 12.011 -1.388170 -2.177052 0.409463
3 C 6.0000 0 12.011 1.559297 -2.071380 0.188182
4 C 6.0000 0 12.011 2.813020 0.573799 0.375572
5 C 6.0000 0 12.011 1.185970 2.730842 -0.431416
6 H 1.0000 0 1.008 -2.375530 4.281887 -1.358981
7 H 1.0000 0 1.008 -4.158194 -0.120902 -1.855652
8 H 1.0000 0 1.008 -4.173174 0.688058 1.369868
9 H 1.0000 0 1.008 -1.871601 -2.772233 2.360478
10 H 1.0000 0 1.008 -2.052483 -3.701613 -0.861520
11 H 1.0000 0 1.008 2.080527 -2.929870 -1.652670
12 H 1.0000 0 1.008 2.363254 -3.306309 1.675649
13 H 1.0000 0 1.008 3.514830 0.878698 2.339333
14 H 1.0000 0 1.008 4.556349 0.514238 -0.796211
15 H 1.0000 0 1.008 2.151239 4.547152 -0.765576
--------------------------------
INTERNAL COORDINATES (ANGSTROEM)
--------------------------------
C 0 0 0 0.000000000000 0.00000000 0.00000000
C 1 0 0 1.494094464739 0.00000000 0.00000000
C 2 1 0 1.559001732158 116.33334066 0.00000000
C 3 2 1 1.565120922012 117.22225139 354.02179785
C 4 3 2 1.552204944896 116.96121440 22.96857282
C 1 2 3 1.343835371506 124.52562356 352.29636440
H 1 2 3 1.102702498500 116.22628451 175.45257421
H 2 1 3 1.112320623734 110.40317371 235.79052691
H 2 1 3 1.113934949875 108.71246937 121.76140728
H 3 2 1 1.109305613601 108.96340251 117.03961231
H 3 2 1 1.107611662396 108.28935061 232.57880705
H 4 3 2 1.109686548087 107.38281140 260.67226415
H 4 3 2 1.107985410478 107.96442596 146.00402319
H 5 4 3 1.115278807425 109.40933601 97.97528754
H 5 4 3 1.112004628834 107.06204662 210.46660381
H 6 1 2 1.102720488812 119.24086615 183.39226105
---------------------------
INTERNAL COORDINATES (A.U.)
---------------------------
C 0 0 0 0.000000000000 0.00000000 0.00000000
C 1 0 0 2.823429356564 0.00000000 0.00000000
C 2 1 0 2.946086316087 116.33334066 0.00000000
C 3 2 1 2.957649909073 117.22225139 354.02179785
C 4 3 2 2.933242249571 116.96121440 22.96857282
C 1 2 3 2.539480821223 124.52562356 352.29636440
H 1 2 3 2.083805729356 116.22628451 175.45257421
H 2 1 3 2.101981351969 110.40317371 235.79052691
H 2 1 3 2.105031986266 108.71246937 121.76140728
H 3 2 1 2.096283808527 108.96340251 117.03961231
H 3 2 1 2.093082704666 108.28935061 232.57880705
H 4 3 2 2.097003670381 107.38281140 260.67226415
H 4 3 2 2.093788986184 107.96442596 146.00402319
H 5 4 3 2.107571508999 109.40933601 97.97528754
H 5 4 3 2.101384208148 107.06204662 210.46660381
H 6 1 2 2.083839726118 119.24086615 183.39226105
************************************************************
* 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 ... 16
Number of basis functions ... 134
Number of shells ... 66
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 ... 404
# of shells in Aux-J ... 140
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 = 66
=> 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 ... 2211
Shell pairs after pre-screening ... 2179
Total number of primitive shell pairs ... 7611
Primitive shell pairs kept ... 5887
la=0 lb=0: 732 shell pairs
la=1 lb=0: 819 shell pairs
la=1 lb=1: 247 shell pairs
la=2 lb=0: 228 shell pairs
la=2 lb=1: 132 shell pairs
la=2 lb=2: 21 shell pairs
Checking whether 4 symmetric matrices of dimension 134 fit in memory
:Max Core in MB = 4096.00
MB in use = 6.25
MB left = 4089.75
MB needed = 0.28
Data fit in memory = YES
Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.0 sec)
Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 232.699823220121 Eh
Diagonalization of the overlap matrix:
Smallest eigenvalue ... 6.265e-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 ... 68159
Total number of batches ... 1072
Average number of points per batch ... 63
Average number of grid points per atom ... 4260
Grids setup in 0.2 sec
Initializing property integral containers ... done ( 0.0 sec)
SHARK setup successfully completed in 0.2 seconds
Maximum memory used throughout the entire STARTUP-calculation: 18.1 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: 8.7 MB
************************************************************
* Program running with 10 parallel MPI-processes *
* working on a common directory *
************************************************************
----------------------------------------D-I-I-S--------------------------------------------
Iteration Energy (Eh) Delta-E RMSDP MaxDP DIISErr Damp Time(sec)
-------------------------------------------------------------------------------------------
*** Starting incremental Fock matrix formation ***
1 -234.1369207446916505 0.00e+00 7.53e-04 3.78e-03 1.54e-02 0.700 0.1
2 -234.1373761732573655 -4.55e-04 7.08e-04 3.48e-03 1.20e-02 0.700 0.1
***Turning on AO-DIIS***
3 -234.1377284718177236 -3.52e-04 5.55e-04 2.64e-03 8.69e-03 0.700 0.1
4 -234.1379787578477192 -2.50e-04 1.37e-03 6.38e-03 6.18e-03 0.000 0.1
*** Initializing SOSCF ***
---------------------------------------S-O-S-C-F--------------------------------------
Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec)
--------------------------------------------------------------------------------------
5 -234.1385645131508397 -5.86e-04 5.10e-05 1.91e-04 1.08e-04 0.1
*** Restarting incremental Fock matrix formation ***
6 -234.1385648182670991 -3.05e-07 4.14e-05 1.55e-04 4.36e-05 0.1
7 -234.1385648805193398 -6.23e-08 1.36e-05 6.73e-05 1.79e-05 0.1
8 -234.1385648827097441 -2.19e-09 9.30e-06 4.30e-05 1.50e-05 0.1
**** Energy Check signals convergence ****
*****************************************************
* SUCCESS *
* SCF CONVERGED AFTER 8 CYCLES *
*****************************************************
**** ENERGY FILE WAS UPDATED (orca.en.tmp) ****
----------------
TOTAL SCF ENERGY
----------------
Total Energy : -234.13856489123012 Eh -6371.23426 eV
Components:
Nuclear Repulsion : 232.69982322012052 Eh 6332.08411 eV
Electronic Energy : -466.83838811135064 Eh -12703.31836 eV
One Electron Energy: -775.05719577727939 Eh -21090.37851 eV
Two Electron Energy: 308.21880766592875 Eh 8387.06015 eV
Virial components:
Potential Energy : -465.34816526490317 Eh -12662.76734 eV
Kinetic Energy : 231.20960037367303 Eh 6291.53308 eV
Virial Ratio : 2.01266800562271
DFT components:
N(Alpha) : 23.000024226972 electrons
N(Beta) : 23.000024226972 electrons
N(Total) : 46.000048453944 electrons
E(X) : -34.354210308843 Eh
E(C) : -1.505666524966 Eh
E(XC) : -35.859876833809 Eh
---------------
SCF CONVERGENCE
---------------
Last Energy change ... 2.1904e-09 Tolerance : 1.0000e-08
Last MAX-Density change ... 4.3000e-05 Tolerance : 1.0000e-07
Last RMS-Density change ... 9.3038e-06 Tolerance : 5.0000e-09
Last DIIS Error ... 1.0810e-04 Tolerance : 5.0000e-07
Last Orbital Gradient ... 1.4985e-05 Tolerance : 1.0000e-05
Last Orbital Rotation ... 2.7010e-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: 8.7 MB
-------------------------------------------------------------------------------
DFT DISPERSION CORRECTION
DFTD4 V3.4.0
-------------------------------------------------------------------------------
------------------------- ----------------
Dispersion correction -0.012927099
------------------------- ----------------
------------------------- --------------------
FINAL SINGLE POINT ENERGY -234.151491990271
------------------------- --------------------
************************************************************
* 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 : -0.000188493 0.000326911 -0.000091825
2 C : -0.000375077 0.000008583 -0.000020496
3 C : -0.000183414 -0.000303227 0.000054473
4 C : 0.000206941 -0.000288567 0.000028719
5 C : 0.000367706 0.000045476 0.000050899
6 C : 0.000169390 0.000343781 -0.000048628
7 H : -0.000049177 0.000093667 -0.000031085
8 H : -0.000104546 -0.000000256 -0.000034426
9 H : -0.000107760 0.000011823 0.000022012
10 H : -0.000056952 -0.000090657 0.000051507
11 H : -0.000051413 -0.000099172 -0.000010654
12 H : 0.000064060 -0.000094346 -0.000025350
13 H : 0.000058191 -0.000087299 0.000034157
14 H : 0.000103052 0.000022450 0.000046879
15 H : 0.000103556 0.000011010 -0.000009052
16 H : 0.000043934 0.000099824 -0.000017129
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 ... 0.0009808508
RMS gradient ... 0.0001415736
MAX gradient ... 0.0003750765
------------------
CARTESIAN GRADIENT
------------------
1 C : 0.002024848 -0.001634732 -0.000663137
2 C : -0.000198357 0.011176577 -0.001100403
3 C : -0.007879052 -0.004770584 -0.003052390
4 C : 0.008673001 -0.003666118 0.003219486
5 C : -0.001392871 0.012390660 -0.002434796
6 C : -0.002428465 -0.003007660 0.001368523
7 H : 0.000098693 -0.000846765 0.000286201
8 H : 0.000338508 -0.003270188 0.000779990
9 H : 0.000919561 -0.002060695 0.001538766
10 H : 0.001593845 -0.000248571 0.000635170
11 H : 0.001009069 0.001668743 -0.002629037
12 H : -0.001738612 -0.001209570 -0.000129175
13 H : -0.001499677 0.001694948 0.002314087
14 H : 0.001229545 -0.002462765 0.000036597
15 H : -0.000966540 -0.002868279 -0.000941488
16 H : 0.000216505 -0.000885001 0.000771606
Difference to translation invariance:
: 0.0000000000 -0.0000000000 -0.0000000000
Difference to rotation invariance:
: -0.0000565353 0.0000338523 -0.0000967372
Norm of the Cartesian gradient ... 0.0239209027
RMS gradient ... 0.0034526849
MAX gradient ... 0.0123906603
-------
TIMINGS
-------
Total SCF gradient time .... 0.331 sec
Densities .... 0.000 sec ( 0.1%)
One electron gradient .... 0.011 sec ( 3.2%)
RI-J Coulomb gradient .... 0.080 sec ( 24.2%)
XC gradient .... 0.208 sec ( 62.8%)
Maximum memory used throughout the entire SCFGRAD-calculation: 28.5 MB
------------------------------------------------------------------------------
ORCA GEOMETRY RELAXATION STEP
------------------------------------------------------------------------------
Reading the OPT-File .... done
Getting information on internals .... done
Copying old internal coords+grads .... done
Making the new internal coordinates .... (2022 redundants) done
Validating the new internal coordinates .... (2022 redundants) done
Calculating the B-matrix .... done
Calculating the G,G- and P matrices .... done
Transforming gradient to internals .... done
Projecting the internal gradient .... done
Number of atoms .... 16
Number of internal coordinates .... 78
Current Energy .... -234.151491990 Eh
Current gradient norm .... 0.023920903 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 .... 0.822461365
Lowest eigenvalues of augmented Hessian:
-0.002184723 0.002943622 0.016179094 0.025762528 0.029221288
Length of the computed step .... 0.691608142
Warning: the length of the step is outside the trust region - taking restricted step instead
The input lambda is .... 0.000297
iter: 5 x= -0.003666 g= 165.972203 f(x)= 0.141603
iter: 10 x= -0.004077 g= 74.332915 f(x)= 0.000000
The output lambda is .... -0.004077 (10 iterations)
The final length of the internal step .... 0.450000000
Converting the step to Cartesian space:
Initial RMS(Int)= 0.0509524665
Transforming coordinates:
Iter 0: RMS(Cart)= 0.0721298911 RMS(Int)= 0.7123331428
Iter 5: RMS(Cart)= 0.0000000870 RMS(Int)= 0.0000000736
done
Storing new coordinates .... done
The predicted energy change is .... -0.001210947
Previously predicted energy change .... -0.000790620
Actually observed energy change .... -0.001087862
Ratio of predicted to observed change .... 1.375959642
New trust radius .... 0.450000000
.--------------------.
----------------------|Geometry convergence|-------------------------
Item value Tolerance Converged
---------------------------------------------------------------------
Energy change -0.0010878617 0.0000050000 NO
RMS gradient 0.0014824788 0.0001000000 NO
MAX gradient 0.0038964953 0.0003000000 NO
RMS step 0.0509524665 0.0020000000 NO
MAX step 0.1314135678 0.0040000000 NO
-------------------------------------------------------------------------
........................................................
Max(Bonds) 0.0025 Max(Angles) 0.85
Max(Dihed) 7.53 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) 1.4941 -0.002331 -0.0025 1.4916
2. B(C 2,C 1) 1.5590 0.001640 0.0023 1.5613
3. B(C 3,C 2) 1.5651 0.003896 0.0011 1.5662
4. B(C 4,C 3) 1.5522 0.002546 0.0003 1.5525
5. B(C 5,C 4) 1.4922 -0.003082 -0.0024 1.4898
6. B(C 5,C 0) 1.3438 -0.002016 -0.0010 1.3428
7. B(H 6,C 0) 1.1027 -0.000822 -0.0004 1.1023
8. B(H 7,C 1) 1.1123 -0.000180 -0.0003 1.1121
9. B(H 8,C 1) 1.1139 0.000210 0.0000 1.1140
10. B(H 9,C 2) 1.1093 0.000293 0.0005 1.1098
11. B(H 10,C 2) 1.1076 0.000062 0.0000 1.1076
12. B(H 11,C 3) 1.1097 0.000177 0.0006 1.1103
13. B(H 12,C 3) 1.1080 0.000068 0.0001 1.1081
14. B(H 13,C 4) 1.1153 0.000088 0.0003 1.1156
15. B(H 14,C 4) 1.1120 -0.000196 -0.0002 1.1118
16. B(H 15,C 5) 1.1027 -0.000795 -0.0004 1.1023
17. A(C 1,C 0,C 5) 124.53 0.000480 -0.01 124.52
18. A(C 1,C 0,H 6) 116.23 -0.000629 0.01 116.24
19. A(C 5,C 0,H 6) 119.17 0.000158 -0.02 119.15
20. A(C 0,C 1,H 8) 108.71 0.001673 0.29 109.00
21. A(C 0,C 1,C 2) 116.33 0.000381 -0.04 116.29
22. A(C 2,C 1,H 8) 107.73 -0.002546 -0.74 106.98
23. A(C 0,C 1,H 7) 110.40 0.002405 0.71 111.12
24. A(H 7,C 1,H 8) 104.46 0.000939 0.22 104.67
25. A(C 2,C 1,H 7) 108.52 -0.002876 -0.44 108.08
26. A(C 3,C 2,H 9) 108.03 -0.001267 -0.27 107.76
27. A(C 1,C 2,H 9) 108.96 0.000925 0.22 109.18
28. A(C 1,C 2,C 3) 117.22 -0.000863 -0.36 116.86
29. A(H 9,C 2,H 10) 106.57 0.002251 0.66 107.23
30. A(C 3,C 2,H 10) 107.27 -0.001426 -0.24 107.03
31. A(C 1,C 2,H 10) 108.29 0.000684 0.09 108.38
32. A(C 2,C 3,C 4) 116.96 -0.001275 -0.41 116.55
33. A(H 11,C 3,H 12) 106.66 0.002299 0.77 107.43
34. A(C 4,C 3,H 12) 108.81 -0.000886 0.20 109.01
35. A(C 2,C 3,H 12) 107.96 0.000670 -0.26 107.71
36. A(C 4,C 3,H 11) 108.60 0.001041 0.14 108.74
37. A(C 2,C 3,H 11) 107.38 -0.001495 -0.31 107.07
38. A(H 13,C 4,H 14) 104.32 0.001032 0.26 104.59
39. A(C 3,C 4,H 14) 107.06 -0.003095 -0.85 106.22
40. A(C 5,C 4,H 13) 110.37 0.001485 0.82 111.19
41. A(C 3,C 4,H 13) 109.41 -0.001475 -0.37 109.04
42. A(C 5,C 4,H 14) 109.92 0.001884 0.51 110.44
43. A(C 3,C 4,C 5) 115.15 0.000138 -0.34 114.81
44. A(C 4,C 5,H 15) 116.45 -0.001545 0.07 116.52
45. A(C 0,C 5,H 15) 119.24 0.000006 -0.02 119.22
46. A(C 0,C 5,C 4) 124.31 0.001537 -0.05 124.27
47. D(H 7,C 1,C 0,C 5) -131.91 0.001252 -0.76 -132.67
48. D(H 7,C 1,C 0,H 6) 51.24 0.001045 -0.12 51.13
49. D(C 2,C 1,C 0,H 6) 175.45 -0.000534 -0.15 175.30
50. D(H 8,C 1,C 0,C 5) 114.06 -0.002095 -1.57 112.48
51. D(C 2,C 1,C 0,C 5) -7.70 -0.000327 -0.79 -8.50
52. D(C 3,C 2,C 1,H 7) 119.19 0.002154 -2.79 116.41
53. D(C 3,C 2,C 1,C 0) -5.98 0.001041 -3.33 -9.31
54. D(H 9,C 2,C 1,H 8) -5.24 -0.000989 -3.51 -8.75
55. D(H 9,C 2,C 1,H 7) -117.79 0.000577 -3.22 -121.01
56. D(H 9,C 2,C 1,C 0) 117.04 -0.000536 -3.77 113.27
57. D(C 3,C 2,C 1,H 8) -128.26 0.000588 -3.07 -131.33
58. D(C 4,C 3,C 2,H 10) 144.94 -0.002627 6.68 151.62
59. D(C 4,C 3,C 2,H 9) -100.52 -0.001350 7.19 -93.33
60. D(H 11,C 3,C 2,C 1) -99.33 -0.001089 7.36 -91.97
61. D(C 4,C 3,C 2,C 1) 22.97 -0.001795 7.02 29.99
62. D(H 11,C 3,C 2,H 10) 22.64 -0.001922 7.02 29.66
63. D(H 11,C 3,C 2,H 9) 137.18 -0.000645 7.53 144.71
64. D(H 13,C 4,C 3,H 11) -140.36 -0.000078 -6.66 -147.02
65. D(H 13,C 4,C 3,C 2) 97.98 0.001972 -6.07 91.91
66. D(C 5,C 4,C 3,H 12) -149.60 0.001846 -6.12 -155.71
67. D(C 5,C 4,C 3,H 11) 94.67 -0.000965 -7.19 87.47
68. D(H 13,C 4,C 3,H 12) -24.63 0.002733 -5.58 -30.21
69. D(C 5,C 4,C 3,C 2) -26.99 0.001085 -6.60 -33.60
70. D(C 0,C 5,C 4,H 14) 135.70 -0.002256 1.75 137.45
71. D(C 0,C 5,C 4,H 13) -109.76 0.000917 2.77 -106.99
72. D(C 0,C 5,C 4,C 3) 14.71 0.000260 2.71 17.42
73. D(H 15,C 5,C 0,H 6) 0.15 0.000528 0.02 0.17
74. D(H 15,C 5,C 0,C 1) -176.61 0.000338 0.68 -175.93
75. D(C 4,C 5,C 0,H 6) 179.98 -0.000090 0.44 180.42
76. D(H 15,C 5,C 4,C 3) -165.45 -0.000340 3.12 -162.33
77. D(C 4,C 5,C 0,C 1) 3.22 -0.000280 1.10 4.33
78. D(H 15,C 5,C 4,H 13) 70.08 0.000317 3.18 73.26
----------------------------------------------------------------------------
Geometry step timings:
Preparation and reading OPT file: 0.000 s ( 0.535 %)
Internal coordinates : 0.000 s ( 0.663 %)
B/P matrices and projection : 0.001 s (16.980 %)
Hessian update/contruction : 0.000 s ( 4.790 %)
Making the step : 0.001 s (26.518 %)
Converting the step to Cartesian: 0.000 s ( 1.775 %)
Storing new data : 0.000 s ( 0.749 %)
Checking convergence : 0.000 s ( 0.898 %)
Final printing : 0.002 s (47.070 %)
Total time : 0.005 s
Time for energy+gradient : 3.851 s
Time for complete geometry iter : 4.433 s
*************************************************************
* GEOMETRY OPTIMIZATION CYCLE 8 *
*************************************************************
---------------------------------
CARTESIAN COORDINATES (ANGSTROEM)
---------------------------------
C -0.695939 1.358135 -0.425467
C -1.519211 0.147609 -0.133656
C -0.729462 -1.144781 0.245320
C 0.823605 -1.090774 0.059002
C 1.479219 0.304918 0.229834
C 0.630369 1.441624 -0.225351
H -1.244650 2.249726 -0.770583
H -2.192726 -0.094865 -0.984685
H -2.205756 0.370837 0.714702
H -0.937402 -1.404474 1.304041
H -1.103647 -1.981358 -0.376746
H 1.046578 -1.470102 -0.960352
H 1.278283 -1.796462 0.782309
H 1.795228 0.434319 1.291904
H 2.431301 0.275809 -0.343600
H 1.144209 2.399837 -0.406672
----------------------------
CARTESIAN COORDINATES (A.U.)
----------------------------
NO LB ZA FRAG MASS X Y Z
0 C 6.0000 0 12.011 -1.315133 2.566504 -0.804017
1 C 6.0000 0 12.011 -2.870893 0.278941 -0.252573
2 C 6.0000 0 12.011 -1.378483 -2.163322 0.463587
3 C 6.0000 0 12.011 1.556388 -2.061265 0.111497
4 C 6.0000 0 12.011 2.795320 0.576212 0.434324
5 C 6.0000 0 12.011 1.191225 2.724275 -0.425852
6 H 1.0000 0 1.008 -2.352048 4.251367 -1.456191
7 H 1.0000 0 1.008 -4.143652 -0.179268 -1.860785
8 H 1.0000 0 1.008 -4.168274 0.700781 1.350591
9 H 1.0000 0 1.008 -1.771433 -2.654071 2.464280
10 H 1.0000 0 1.008 -2.085591 -3.744223 -0.711946
11 H 1.0000 0 1.008 1.977746 -2.778091 -1.814802
12 H 1.0000 0 1.008 2.415604 -3.394821 1.478351
13 H 1.0000 0 1.008 3.392489 0.820744 2.441345
14 H 1.0000 0 1.008 4.594493 0.521203 -0.649310
15 H 1.0000 0 1.008 2.162242 4.535034 -0.768499
--------------------------------
INTERNAL COORDINATES (ANGSTROEM)
--------------------------------
C 0 0 0 0.000000000000 0.00000000 0.00000000
C 1 0 0 1.492750680497 0.00000000 0.00000000
C 2 1 0 1.561281397544 116.08792531 0.00000000
C 3 2 1 1.565134980147 116.38973936 350.70829974
C 4 3 2 1.551441831193 115.92915280 29.87804661
C 1 2 3 1.343915430144 124.44099205 351.54106625
H 1 2 3 1.102326592244 116.26856965 175.32338915
H 2 1 3 1.112055417206 111.17642693 235.82041114
H 2 1 3 1.113950495832 109.04298148 120.92146171
H 3 2 1 1.109761168888 109.29887443 113.22486978
H 3 2 1 1.107628654583 108.54199063 229.83795821
H 4 3 2 1.110265251332 107.26468870 268.01516819
H 4 3 2 1.108106958710 107.90720379 152.55941042
H 5 4 3 1.115615459717 109.20045365 91.88555841
H 5 4 3 1.111815286203 106.35130877 204.20021617
H 6 1 2 1.102306746051 119.31109545 184.07751408
---------------------------
INTERNAL COORDINATES (A.U.)
---------------------------
C 0 0 0 0.000000000000 0.00000000 0.00000000
C 1 0 0 2.820889972365 0.00000000 0.00000000
C 2 1 0 2.950394259344 116.08792531 0.00000000
C 3 2 1 2.957676475097 116.38973936 350.70829974
C 4 3 2 2.931800173663 115.92915280 29.87804661
C 1 2 3 2.539632110123 124.44099205 351.54106625
H 1 2 3 2.083095369479 116.26856965 175.32338915
H 2 1 3 2.101480184263 111.17642693 235.82041114
H 2 1 3 2.105061363869 109.04298148 120.92146171
H 3 2 1 2.097144683259 109.29887443 113.22486978
H 3 2 1 2.093114815245 108.54199063 229.83795821
H 4 3 2 2.098097261026 107.26468870 268.01516819
H 4 3 2 2.094018679055 107.90720379 152.55941042
H 5 4 3 2.108207689633 109.20045365 91.88555841
H 5 4 3 2.101026402430 106.35130877 204.20021617
H 6 1 2 2.083057865609 119.31109545 184.07751408
************************************************************
* 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 ... 16
Number of basis functions ... 134
Number of shells ... 66
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 ... 404
# of shells in Aux-J ... 140
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 = 66
=> 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 ... 2211
Shell pairs after pre-screening ... 2180
Total number of primitive shell pairs ... 7611
Primitive shell pairs kept ... 5900
la=0 lb=0: 732 shell pairs
la=1 lb=0: 820 shell pairs
la=1 lb=1: 247 shell pairs
la=2 lb=0: 228 shell pairs
la=2 lb=1: 132 shell pairs
la=2 lb=2: 21 shell pairs
Checking whether 4 symmetric matrices of dimension 134 fit in memory
:Max Core in MB = 4096.00
MB in use = 6.25
MB left = 4089.75
MB needed = 0.28
Data fit in memory = YES
Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.0 sec)
Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 233.069095951646 Eh
Diagonalization of the overlap matrix:
Smallest eigenvalue ... 6.922e-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 ... 68153
Total number of batches ... 1072
Average number of points per batch ... 63
Average number of grid points per atom ... 4260
Grids setup in 0.2 sec
Initializing property integral containers ... done ( 0.0 sec)
SHARK setup successfully completed in 0.3 seconds
Maximum memory used throughout the entire STARTUP-calculation: 18.1 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: 8.7 MB
************************************************************
* Program running with 10 parallel MPI-processes *
* working on a common directory *
************************************************************
----------------------------------------D-I-I-S--------------------------------------------
Iteration Energy (Eh) Delta-E RMSDP MaxDP DIISErr Damp Time(sec)
-------------------------------------------------------------------------------------------
*** Starting incremental Fock matrix formation ***
1 -234.1364798540926415 0.00e+00 1.09e-03 5.85e-03 2.30e-02 0.700 0.1
2 -234.1374950626418183 -1.02e-03 1.03e-03 5.38e-03 1.78e-02 0.700 0.1
***Turning on AO-DIIS***
3 -234.1382794451027678 -7.84e-04 8.04e-04 4.08e-03 1.29e-02 0.700 0.1
4 -234.1388364313158661 -5.57e-04 1.99e-03 9.85e-03 9.20e-03 0.000 0.1
*** Initializing SOSCF ***
---------------------------------------S-O-S-C-F--------------------------------------
Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec)
--------------------------------------------------------------------------------------
5 -234.1401398747779297 -1.30e-03 7.40e-05 2.76e-04 1.57e-04 0.1
*** Restarting incremental Fock matrix formation ***
6 -234.1401405282286134 -6.53e-07 5.96e-05 2.25e-04 6.81e-05 0.1
7 -234.1401406601472388 -1.32e-07 2.11e-05 9.29e-05 2.68e-05 0.1
8 -234.1401406659861379 -5.84e-09 1.45e-05 5.34e-05 2.07e-05 0.1
**** Energy Check signals convergence ****
*****************************************************
* SUCCESS *
* SCF CONVERGED AFTER 8 CYCLES *
*****************************************************
**** ENERGY FILE WAS UPDATED (orca.en.tmp) ****
----------------
TOTAL SCF ENERGY
----------------
Total Energy : -234.14014068605147 Eh -6371.27714 eV
Components:
Nuclear Repulsion : 233.06909595164583 Eh 6342.13253 eV
Electronic Energy : -467.20923663769730 Eh -12713.40967 eV
One Electron Energy: -775.79046952648241 Eh -21110.33190 eV
Two Electron Energy: 308.58123288878511 Eh 8396.92224 eV
Virial components:
Potential Energy : -465.35040844085972 Eh -12662.82838 eV
Kinetic Energy : 231.21026775480823 Eh 6291.55124 eV
Virial Ratio : 2.01267189800736
DFT components:
N(Alpha) : 23.000040327128 electrons
N(Beta) : 23.000040327128 electrons
N(Total) : 46.000080654255 electrons
E(X) : -34.354328263412 Eh
E(C) : -1.505776603079 Eh
E(XC) : -35.860104866491 Eh
---------------
SCF CONVERGENCE
---------------
Last Energy change ... 5.8389e-09 Tolerance : 1.0000e-08
Last MAX-Density change ... 5.3363e-05 Tolerance : 1.0000e-07
Last RMS-Density change ... 1.4527e-05 Tolerance : 5.0000e-09
Last DIIS Error ... 1.5673e-04 Tolerance : 5.0000e-07
Last Orbital Gradient ... 2.0653e-05 Tolerance : 1.0000e-05
Last Orbital Rotation ... 5.3248e-05 Tolerance : 1.0000e-05
Total SCF time: 0 days 0 hours 0 min 1 sec
Finished LeanSCF after 1.0 sec
Maximum memory used throughout the entire LEANSCF-calculation: 8.7 MB
-------------------------------------------------------------------------------
DFT DISPERSION CORRECTION
DFTD4 V3.4.0
-------------------------------------------------------------------------------
------------------------- ----------------
Dispersion correction -0.012973772
------------------------- ----------------
------------------------- --------------------
FINAL SINGLE POINT ENERGY -234.153114458440
------------------------- --------------------
************************************************************
* 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 : -0.000186300 0.000324459 -0.000096832
2 C : -0.000373486 0.000007322 -0.000020947
3 C : -0.000181368 -0.000300175 0.000061201
4 C : 0.000205670 -0.000285854 0.000019092
5 C : 0.000364167 0.000044330 0.000057747
6 C : 0.000169581 0.000341149 -0.000047993
7 H : -0.000049331 0.000094147 -0.000033707
8 H : -0.000105829 -0.000000958 -0.000034556
9 H : -0.000108584 0.000011749 0.000021378
10 H : -0.000056616 -0.000090403 0.000053619
11 H : -0.000051415 -0.000099130 -0.000007137
12 H : 0.000063465 -0.000092423 -0.000027458
13 H : 0.000058502 -0.000088219 0.000029274
14 H : 0.000103330 0.000022133 0.000049278
15 H : 0.000103709 0.000010947 -0.000005812
16 H : 0.000044505 0.000100924 -0.000017148
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 ... 0.0009757887
RMS gradient ... 0.0001408430
MAX gradient ... 0.0003734865
------------------
CARTESIAN GRADIENT
------------------
1 C : 0.002520967 -0.002373377 -0.000871260
2 C : -0.000339763 0.014680540 -0.002256337
3 C : -0.010518456 -0.005755684 -0.002291876
4 C : 0.011708679 -0.004731351 0.002153814
5 C : -0.002252338 0.016453764 -0.001982893
6 C : -0.002760543 -0.004227773 0.001508251
7 H : 0.000187739 -0.001092291 0.000394480
8 H : 0.000407035 -0.004306369 0.001243826
9 H : 0.001313086 -0.002766941 0.002131046
10 H : 0.001903059 -0.000091024 0.000742973
11 H : 0.001456915 0.001824502 -0.003346254
12 H : -0.002397554 -0.001191811 -0.000319099
13 H : -0.001739040 0.001790647 0.002895547
14 H : 0.001417782 -0.003048902 0.000151116
15 H : -0.001172999 -0.003975524 -0.001128805
16 H : 0.000265429 -0.001188408 0.000975472
Difference to translation invariance:
: -0.0000000000 0.0000000000 0.0000000000
Difference to rotation invariance:
: -0.0000159135 -0.0000062960 -0.0000417694
Norm of the Cartesian gradient ... 0.0310581100
RMS gradient ... 0.0044828520
MAX gradient ... 0.0164537641
-------
TIMINGS
-------
Total SCF gradient time .... 0.333 sec
Densities .... 0.000 sec ( 0.1%)
One electron gradient .... 0.013 sec ( 4.1%)
RI-J Coulomb gradient .... 0.080 sec ( 24.1%)
XC gradient .... 0.207 sec ( 62.3%)
Maximum memory used throughout the entire SCFGRAD-calculation: 28.5 MB
------------------------------------------------------------------------------
ORCA GEOMETRY RELAXATION STEP
------------------------------------------------------------------------------
Reading the OPT-File .... done
Getting information on internals .... done
Copying old internal coords+grads .... done
Making the new internal coordinates .... (2022 redundants) done
Validating the new internal coordinates .... (2022 redundants) done
Calculating the B-matrix .... done
Calculating the G,G- and P matrices .... done
Transforming gradient to internals .... done
Projecting the internal gradient .... done
Number of atoms .... 16
Number of internal coordinates .... 78
Current Energy .... -234.153114458 Eh
Current gradient norm .... 0.031058110 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 .... 0.856877235
Lowest eigenvalues of augmented Hessian:
-0.002135741 0.002503862 0.016225155 0.025769496 0.029224655
Length of the computed step .... 0.601627043
Warning: the length of the step is outside the trust region - taking restricted step instead
The input lambda is .... 0.000297
iter: 5 x= -0.003143 g= 146.602504 f(x)= 0.086167
iter: 10 x= -0.003324 g= 85.104527 f(x)= 0.000000
The output lambda is .... -0.003324 (10 iterations)
The final length of the internal step .... 0.450000000
Converting the step to Cartesian space:
Initial RMS(Int)= 0.0509524665
Transforming coordinates:
Iter 0: RMS(Cart)= 0.0723181980 RMS(Int)= 0.0505391971
Iter 5: RMS(Cart)= 0.0000000802 RMS(Int)= 0.0000000677
done
Storing new coordinates .... done
The predicted energy change is .... -0.001243716
Previously predicted energy change .... -0.001210947
Actually observed energy change .... -0.001622468
Ratio of predicted to observed change .... 1.339834063
New trust radius .... 0.450000000
.--------------------.
----------------------|Geometry convergence|-------------------------
Item value Tolerance Converged
---------------------------------------------------------------------
Energy change -0.0016224682 0.0000050000 NO
RMS gradient 0.0019144681 0.0001000000 NO
MAX gradient 0.0051599723 0.0003000000 NO
RMS step 0.0509524665 0.0020000000 NO
MAX step 0.1320099006 0.0040000000 NO
-------------------------------------------------------------------------
........................................................
Max(Bonds) 0.0019 Max(Angles) 0.64
Max(Dihed) 7.56 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) 1.4928 -0.003078 -0.0019 1.4909
2. B(C 2,C 1) 1.5613 0.002005 0.0016 1.5629
3. B(C 3,C 2) 1.5651 0.005160 -0.0004 1.5648
4. B(C 4,C 3) 1.5514 0.003005 -0.0003 1.5512
5. B(C 5,C 4) 1.4899 -0.004416 -0.0012 1.4887
6. B(C 5,C 0) 1.3439 -0.002437 -0.0010 1.3429
7. B(H 6,C 0) 1.1023 -0.001100 -0.0002 1.1021
8. B(H 7,C 1) 1.1121 -0.000259 -0.0002 1.1119
9. B(H 8,C 1) 1.1140 0.000259 0.0000 1.1140
10. B(H 9,C 2) 1.1098 0.000373 0.0005 1.1103
11. B(H 10,C 2) 1.1076 0.000009 0.0003 1.1079
12. B(H 11,C 3) 1.1103 0.000219 0.0007 1.1109
13. B(H 12,C 3) 1.1081 0.000036 0.0004 1.1085
14. B(H 13,C 4) 1.1156 0.000192 0.0003 1.1159
15. B(H 14,C 4) 1.1118 -0.000318 -0.0000 1.1118
16. B(H 15,C 5) 1.1023 -0.001070 -0.0003 1.1020
17. A(C 1,C 0,C 5) 124.44 0.000652 -0.02 124.42
18. A(C 1,C 0,H 6) 116.27 -0.000777 0.02 116.29
19. A(C 5,C 0,H 6) 119.18 0.000135 -0.02 119.17
20. A(C 0,C 1,H 8) 109.04 0.002218 0.17 109.22
21. A(C 0,C 1,C 2) 116.09 0.000378 -0.04 116.05
22. A(C 2,C 1,H 8) 107.02 -0.003434 -0.57 106.46
23. A(C 0,C 1,H 7) 111.18 0.003329 0.52 111.70
24. A(H 7,C 1,H 8) 104.67 0.001173 0.14 104.81
25. A(C 2,C 1,H 7) 108.16 -0.003803 -0.27 107.89
26. A(C 3,C 2,H 9) 107.91 -0.001433 -0.26 107.66
27. A(C 1,C 2,H 9) 109.30 0.001133 0.18 109.48
28. A(C 1,C 2,C 3) 116.39 -0.001156 -0.31 116.08
29. A(H 9,C 2,H 10) 107.20 0.002973 0.49 107.69
30. A(C 3,C 2,H 10) 107.12 -0.002265 -0.09 107.03
31. A(C 1,C 2,H 10) 108.54 0.001068 0.06 108.60
32. A(C 2,C 3,C 4) 115.93 -0.001552 -0.37 115.56
33. A(H 11,C 3,H 12) 107.42 0.002809 0.64 108.06
34. A(C 4,C 3,H 12) 109.13 -0.000975 0.19 109.32
35. A(C 2,C 3,H 12) 107.91 0.000646 -0.21 107.70
36. A(C 4,C 3,H 11) 108.88 0.001280 0.09 108.97
37. A(C 2,C 3,H 11) 107.26 -0.001857 -0.24 107.02
38. A(H 13,C 4,H 14) 104.57 0.001039 0.25 104.81
39. A(C 3,C 4,H 14) 106.35 -0.004377 -0.58 105.77
40. A(C 5,C 4,H 13) 111.33 0.002000 0.64 111.97
41. A(C 3,C 4,H 13) 109.20 -0.001759 -0.36 108.84
42. A(C 5,C 4,H 14) 110.50 0.002811 0.38 110.89
43. A(C 3,C 4,C 5) 114.33 0.000092 -0.32 114.01
44. A(C 4,C 5,H 15) 116.61 -0.002026 0.12 116.73
45. A(C 0,C 5,H 15) 119.31 0.000021 -0.03 119.28
46. A(C 0,C 5,C 4) 124.08 0.002008 -0.08 124.00
47. D(H 7,C 1,C 0,C 5) -132.64 0.001567 -0.37 -133.01
48. D(H 7,C 1,C 0,H 6) 51.14 0.001387 0.04 51.19
49. D(C 2,C 1,C 0,H 6) 175.32 -0.000681 0.09 175.41
50. D(H 8,C 1,C 0,C 5) 112.46 -0.003021 -0.97 111.49
51. D(C 2,C 1,C 0,C 5) -8.46 -0.000501 -0.33 -8.79
52. D(C 3,C 2,C 1,H 7) 116.43 0.002724 -3.29 113.15
53. D(C 3,C 2,C 1,C 0) -9.29 0.001149 -3.72 -13.01
54. D(H 9,C 2,C 1,H 8) -8.77 -0.001183 -3.86 -12.63
55. D(H 9,C 2,C 1,H 7) -121.05 0.000884 -3.70 -124.75
56. D(H 9,C 2,C 1,C 0) 113.22 -0.000691 -4.13 109.09
57. D(C 3,C 2,C 1,H 8) -131.29 0.000657 -3.45 -134.74
58. D(C 4,C 3,C 2,H 10) 151.50 -0.003087 6.84 158.34
59. D(C 4,C 3,C 2,H 9) -93.36 -0.001479 7.24 -86.12
60. D(H 11,C 3,C 2,C 1) -91.98 -0.001157 7.38 -84.61
61. D(C 4,C 3,C 2,C 1) 29.88 -0.001956 7.05 36.93
62. D(H 11,C 3,C 2,H 10) 29.64 -0.002289 7.16 36.80
63. D(H 11,C 3,C 2,H 9) 144.78 -0.000680 7.56 152.34
64. D(H 13,C 4,C 3,H 11) -147.11 -0.000246 -6.50 -153.61
65. D(H 13,C 4,C 3,C 2) 91.89 0.002269 -5.99 85.90
66. D(C 5,C 4,C 3,H 12) -155.61 0.001978 -5.92 -161.53
67. D(C 5,C 4,C 3,H 11) 87.43 -0.001560 -6.82 80.61
68. D(H 13,C 4,C 3,H 12) -30.15 0.003292 -5.60 -35.75
69. D(C 5,C 4,C 3,C 2) -33.57 0.000955 -6.31 -39.88
70. D(C 0,C 5,C 4,H 14) 137.33 -0.002924 1.75 139.08
71. D(C 0,C 5,C 4,H 13) -106.93 0.001288 2.62 -104.32
72. D(C 0,C 5,C 4,C 3) 17.40 0.000618 2.44 19.84
73. D(H 15,C 5,C 0,H 6) 0.19 0.000733 0.03 0.23
74. D(H 15,C 5,C 0,C 1) -175.92 0.000580 0.47 -175.46
75. D(C 4,C 5,C 0,H 6) -179.56 -0.000098 0.53 -179.03
76. D(H 15,C 5,C 4,C 3) -162.36 -0.000196 2.93 -159.43
77. D(C 4,C 5,C 0,C 1) 4.33 -0.000251 0.97 5.29
78. D(H 15,C 5,C 4,H 13) 73.31 0.000474 3.10 76.41
----------------------------------------------------------------------------
Geometry step timings:
Preparation and reading OPT file: 0.000 s ( 0.480 %)
Internal coordinates : 0.000 s ( 0.522 %)
B/P matrices and projection : 0.000 s ( 9.043 %)
Hessian update/contruction : 0.000 s ( 3.530 %)
Making the step : 0.001 s (16.416 %)
Converting the step to Cartesian: 0.000 s ( 1.253 %)
Storing new data : 0.000 s ( 0.501 %)
Checking convergence : 0.000 s ( 0.522 %)
Final printing : 0.003 s (67.732 %)
Total time : 0.005 s
Time for energy+gradient : 3.811 s
Time for complete geometry iter : 4.433 s
*************************************************************
* GEOMETRY OPTIMIZATION CYCLE 9 *
*************************************************************
---------------------------------
CARTESIAN COORDINATES (ANGSTROEM)
---------------------------------
C -0.688772 1.348662 -0.446052
C -1.515100 0.143499 -0.142631
C -0.721482 -1.136293 0.275372
C 0.819533 -1.083755 0.018161
C 1.469390 0.302403 0.258950
C 0.633603 1.437705 -0.220299
H -1.231913 2.233167 -0.816609
H -2.179097 -0.126068 -0.992784
H -2.208381 0.374854 0.698074
H -0.879657 -1.336982 1.355846
H -1.117731 -2.003311 -0.289192
H 0.988429 -1.386972 -1.037177
H 1.301755 -1.836871 0.673112
H 1.731028 0.399441 1.339363
H 2.447560 0.277429 -0.268938
H 1.150835 2.393092 -0.405197
----------------------------
CARTESIAN COORDINATES (A.U.)
----------------------------
NO LB ZA FRAG MASS X Y Z
0 C 6.0000 0 12.011 -1.301590 2.548603 -0.842916
1 C 6.0000 0 12.011 -2.863124 0.271174 -0.269533
2 C 6.0000 0 12.011 -1.363403 -2.147283 0.520378
3 C 6.0000 0 12.011 1.548693 -2.048000 0.034319
4 C 6.0000 0 12.011 2.776745 0.571459 0.489344
5 C 6.0000 0 12.011 1.197337 2.716868 -0.416305
6 H 1.0000 0 1.008 -2.327979 4.220074 -1.543167
7 H 1.0000 0 1.008 -4.117897 -0.238234 -1.876090
8 H 1.0000 0 1.008 -4.173235 0.708371 1.319169
9 H 1.0000 0 1.008 -1.662312 -2.526529 2.562177
10 H 1.0000 0 1.008 -2.112205 -3.785709 -0.546493
11 H 1.0000 0 1.008 1.867860 -2.620997 -1.959981
12 H 1.0000 0 1.008 2.459960 -3.471183 1.271998
13 H 1.0000 0 1.008 3.271168 0.754834 2.531030
14 H 1.0000 0 1.008 4.625219 0.524265 -0.508219
15 H 1.0000 0 1.008 2.174763 4.522288 -0.765711
--------------------------------
INTERNAL COORDINATES (ANGSTROEM)
--------------------------------
C 0 0 0 0.000000000000 0.00000000 0.00000000
C 1 0 0 1.492414417133 0.00000000 0.00000000
C 2 1 0 1.562826090198 115.75294675 0.00000000
C 3 2 1 1.563216264260 115.40829744 347.04238787
C 4 3 2 1.549750878759 114.70024045 36.78285912
C 1 2 3 1.344458252010 124.32831005 351.26535228
H 1 2 3 1.102118014833 116.33197531 175.43686299
H 2 1 3 1.111899092349 111.77564852 235.77713414
H 2 1 3 1.113978678023 109.28755430 120.21082977
H 3 2 1 1.110278363785 109.63097903 109.03831184
H 3 2 1 1.107910002245 108.84019046 226.56531553
H 4 3 2 1.110947682131 107.27750473 275.37552481
H 4 3 2 1.108460080029 107.98710698 159.14406541
H 5 4 3 1.115869488003 109.05876881 85.87960828
H 5 4 3 1.111802967709 105.96594470 198.20554732
H 6 1 2 1.102034583819 119.39822109 184.53530507
---------------------------
INTERNAL COORDINATES (A.U.)
---------------------------
C 0 0 0 0.000000000000 0.00000000 0.00000000
C 1 0 0 2.820254526696 0.00000000 0.00000000
C 2 1 0 2.953313305420 115.75294675 0.00000000
C 3 2 1 2.954050627544 115.40829744 347.04238787
C 4 3 2 2.928604736658 114.70024045 36.78285912
C 1 2 3 2.540657894790 124.32831005 351.26535228
H 1 2 3 2.082701215296 116.33197531 175.43686299
H 2 1 3 2.101184773095 111.77564852 235.77713414
H 2 1 3 2.105114620491 109.28755430 120.21082977
H 3 2 1 2.098122039972 109.63097903 109.03831184
H 3 2 1 2.093646485275 108.84019046 226.56531553
H 4 3 2 2.099386868342 107.27750473 275.37552481
H 4 3 2 2.094685981639 107.98710698 159.14406541
H 5 4 3 2.108687733525 109.05876881 85.87960828
H 5 4 3 2.101003123850 105.96594470 198.20554732
H 6 1 2 2.082543553527 119.39822109 184.53530507
************************************************************
* 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 ... 16
Number of basis functions ... 134
Number of shells ... 66
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 ... 404
# of shells in Aux-J ... 140
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 = 66
=> 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 ... 2211
Shell pairs after pre-screening ... 2182
Total number of primitive shell pairs ... 7611
Primitive shell pairs kept ... 5901
la=0 lb=0: 732 shell pairs
la=1 lb=0: 820 shell pairs
la=1 lb=1: 249 shell pairs
la=2 lb=0: 228 shell pairs
la=2 lb=1: 132 shell pairs
la=2 lb=2: 21 shell pairs
Checking whether 4 symmetric matrices of dimension 134 fit in memory
:Max Core in MB = 4096.00
MB in use = 6.25
MB left = 4089.75
MB needed = 0.28
Data fit in memory = YES
Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.0 sec)
Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 233.512551913199 Eh
Diagonalization of the overlap matrix:
Smallest eigenvalue ... 7.623e-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 ... 68163
Total number of batches ... 1074
Average number of points per batch ... 63
Average number of grid points per atom ... 4260
Grids setup in 0.2 sec
Initializing property integral containers ... done ( 0.0 sec)
SHARK setup successfully completed in 0.2 seconds
Maximum memory used throughout the entire STARTUP-calculation: 18.1 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: 8.7 MB
************************************************************
* Program running with 10 parallel MPI-processes *
* working on a common directory *
************************************************************
----------------------------------------D-I-I-S--------------------------------------------
Iteration Energy (Eh) Delta-E RMSDP MaxDP DIISErr Damp Time(sec)
-------------------------------------------------------------------------------------------
*** Starting incremental Fock matrix formation ***
1 -234.1382226370128592 0.00e+00 1.03e-03 5.84e-03 2.25e-02 0.700 0.1
2 -234.1392226046624501 -1.00e-03 9.78e-04 5.36e-03 1.74e-02 0.700 0.1
***Turning on AO-DIIS***
3 -234.1399943489613520 -7.72e-04 7.67e-04 4.07e-03 1.27e-02 0.700 0.1
4 -234.1405421327679619 -5.48e-04 1.90e-03 9.80e-03 9.02e-03 0.000 0.1
*** Initializing SOSCF ***
---------------------------------------S-O-S-C-F--------------------------------------
Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec)
--------------------------------------------------------------------------------------
5 -234.1418236116133471 -1.28e-03 7.07e-05 2.66e-04 1.50e-04 0.1
*** Restarting incremental Fock matrix formation ***
6 -234.1418242059662589 -5.94e-07 5.49e-05 1.99e-04 6.21e-05 0.1
7 -234.1418243303157283 -1.24e-07 1.54e-05 7.76e-05 1.86e-05 0.1
8 -234.1418243282598723 2.06e-09 1.01e-05 4.33e-05 2.02e-05 0.1
**** Energy Check signals convergence ****
*****************************************************
* SUCCESS *
* SCF CONVERGED AFTER 8 CYCLES *
*****************************************************
**** ENERGY FILE WAS UPDATED (orca.en.tmp) ****
----------------
TOTAL SCF ENERGY
----------------
Total Energy : -234.14182434141497 Eh -6371.32295 eV
Components:
Nuclear Repulsion : 233.51255191319871 Eh 6354.19958 eV
Electronic Energy : -467.65437625461368 Eh -12725.52253 eV
One Electron Energy: -776.67154455572825 Eh -21134.30717 eV
Two Electron Energy: 309.01716830111457 Eh 8408.78464 eV
Virial components:
Potential Energy : -465.35092593834156 Eh -12662.84246 eV
Kinetic Energy : 231.20910159692659 Eh 6291.51951 eV
Virial Ratio : 2.01268428761771
DFT components:
N(Alpha) : 23.000051285436 electrons
N(Beta) : 23.000051285436 electrons
N(Total) : 46.000102570872 electrons
E(X) : -34.354038107891 Eh
E(C) : -1.505924736893 Eh
E(XC) : -35.859962844784 Eh
---------------
SCF CONVERGENCE
---------------
Last Energy change ... -2.0559e-09 Tolerance : 1.0000e-08
Last MAX-Density change ... 4.3254e-05 Tolerance : 1.0000e-07
Last RMS-Density change ... 1.0077e-05 Tolerance : 5.0000e-09
Last DIIS Error ... 1.5008e-04 Tolerance : 5.0000e-07
Last Orbital Gradient ... 2.0204e-05 Tolerance : 1.0000e-05
Last Orbital Rotation ... 3.1735e-05 Tolerance : 1.0000e-05
Total SCF time: 0 days 0 hours 0 min 0 sec
Finished LeanSCF after 0.9 sec
Maximum memory used throughout the entire LEANSCF-calculation: 8.8 MB
-------------------------------------------------------------------------------
DFT DISPERSION CORRECTION
DFTD4 V3.4.0
-------------------------------------------------------------------------------
------------------------- ----------------
Dispersion correction -0.013028373
------------------------- ----------------
------------------------- --------------------
FINAL SINGLE POINT ENERGY -234.154852714048
------------------------- --------------------
************************************************************
* 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 : -0.000183803 0.000321156 -0.000101344
2 C : -0.000371339 0.000005437 -0.000022216
3 C : -0.000178295 -0.000296287 0.000068442
4 C : 0.000203512 -0.000282235 0.000009498
5 C : 0.000359854 0.000042272 0.000064422
6 C : 0.000169938 0.000337962 -0.000047209
7 H : -0.000049619 0.000094894 -0.000036080
8 H : -0.000107130 -0.000001743 -0.000034861
9 H : -0.000109530 0.000011611 0.000020537
10 H : -0.000055586 -0.000089547 0.000055354
11 H : -0.000051480 -0.000099232 -0.000003468
12 H : 0.000062134 -0.000089420 -0.000028759
13 H : 0.000058964 -0.000089346 0.000024402
14 H : 0.000103034 0.000021310 0.000051154
15 H : 0.000104156 0.000010913 -0.000002871
16 H : 0.000045188 0.000102254 -0.000017001
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 ... 0.0009688544
RMS gradient ... 0.0001398421
MAX gradient ... 0.0003713386
------------------
CARTESIAN GRADIENT
------------------
1 C : 0.002682191 -0.002908887 -0.001078699
2 C : -0.000559771 0.016959918 -0.003597577
3 C : -0.012050989 -0.006238313 -0.000662281
4 C : 0.013727874 -0.005184775 0.000184416
5 C : -0.003112702 0.018975217 -0.000794484
6 C : -0.002685200 -0.005022002 0.001435205
7 H : 0.000240371 -0.001230837 0.000452198
8 H : 0.000362871 -0.004923675 0.001704189
9 H : 0.001641940 -0.003223470 0.002611090
10 H : 0.002002888 0.000079165 0.000749896
11 H : 0.001795534 0.001626354 -0.003823488
12 H : -0.002919310 -0.000961518 -0.000494040
13 H : -0.001745220 0.001599595 0.003257553
14 H : 0.001495149 -0.003346096 0.000242259
15 H : -0.001189750 -0.004830384 -0.001266783
16 H : 0.000314123 -0.001370292 0.001080545
Difference to translation invariance:
: 0.0000000000 0.0000000000 -0.0000000000
Difference to rotation invariance:
: 0.0001041694 -0.0000416844 0.0000372469
Norm of the Cartesian gradient ... 0.0355732835
RMS gradient ... 0.0051345612
MAX gradient ... 0.0189752168
-------
TIMINGS
-------
Total SCF gradient time .... 0.356 sec
Densities .... 0.000 sec ( 0.1%)
One electron gradient .... 0.018 sec ( 5.0%)
RI-J Coulomb gradient .... 0.097 sec ( 27.1%)
XC gradient .... 0.210 sec ( 58.9%)
Maximum memory used throughout the entire SCFGRAD-calculation: 28.5 MB
------------------------------------------------------------------------------
ORCA GEOMETRY RELAXATION STEP
------------------------------------------------------------------------------
Reading the OPT-File .... done
Getting information on internals .... done
Copying old internal coords+grads .... done
Making the new internal coordinates .... (2022 redundants) done
Validating the new internal coordinates .... (2022 redundants) done
Calculating the B-matrix .... done
Calculating the G,G- and P matrices .... done
Transforming gradient to internals .... done
Projecting the internal gradient .... done
Number of atoms .... 16
Number of internal coordinates .... 78
Current Energy .... -234.154852714 Eh
Current gradient norm .... 0.035573284 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 .... 0.810015281
Lowest eigenvalues of augmented Hessian:
-0.006022124 0.003697089 0.016667496 0.025692366 0.029398609
Length of the computed step .... 0.723947786
Warning: the length of the step is outside the trust region - taking restricted step instead
The input lambda is .... -0.000393
iter: 5 x= -0.006189 g= 384.311441 f(x)= 0.758874
iter: 10 x= -0.010562 g= 31.804677 f(x)= 0.000009
The output lambda is .... -0.010562 (12 iterations)
The final length of the internal step .... 0.450000000
Converting the step to Cartesian space:
Initial RMS(Int)= 0.0509524665
Transforming coordinates:
Iter 0: RMS(Cart)= 0.0712339144 RMS(Int)= 0.0503990831
Iter 5: RMS(Cart)= 0.0000001340 RMS(Int)= 0.0000001024
done
Storing new coordinates .... done
The predicted energy change is .... -0.003347691
Previously predicted energy change .... -0.001243716
Actually observed energy change .... -0.001738256
Ratio of predicted to observed change .... 1.397630775
New trust radius .... 0.450000000
.--------------------.
----------------------|Geometry convergence|-------------------------
Item value Tolerance Converged
---------------------------------------------------------------------
Energy change -0.0017382556 0.0000050000 NO
RMS gradient 0.0021889273 0.0001000000 NO
MAX gradient 0.0059642052 0.0003000000 NO
RMS step 0.0509524665 0.0020000000 NO
MAX step 0.1278043220 0.0040000000 NO
-------------------------------------------------------------------------
........................................................
Max(Bonds) 0.0248 Max(Angles) 2.87
Max(Dihed) 7.32 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) 1.4924 -0.003491 0.0115 1.5039
2. B(C 2,C 1) 1.5628 0.002410 -0.0091 1.5537
3. B(C 3,C 2) 1.5632 0.005964 -0.0248 1.5384
4. B(C 4,C 3) 1.5498 0.003130 -0.0168 1.5330
5. B(C 5,C 4) 1.4890 -0.005288 0.0118 1.5008
6. B(C 5,C 0) 1.3445 -0.002449 0.0055 1.3500
7. B(H 6,C 0) 1.1021 -0.001258 0.0017 1.1038
8. B(H 7,C 1) 1.1119 -0.000327 0.0009 1.1128
9. B(H 8,C 1) 1.1140 0.000280 -0.0001 1.1139
10. B(H 9,C 2) 1.1103 0.000432 0.0011 1.1114
11. B(H 10,C 2) 1.1079 0.000032 0.0026 1.1105
12. B(H 11,C 3) 1.1109 0.000287 0.0018 1.1127
13. B(H 12,C 3) 1.1085 0.000079 0.0025 1.1110
14. B(H 13,C 4) 1.1159 0.000293 0.0005 1.1163
15. B(H 14,C 4) 1.1118 -0.000336 0.0014 1.1132
16. B(H 15,C 5) 1.1020 -0.001222 0.0013 1.1033
17. A(C 1,C 0,C 5) 124.33 0.000725 -0.42 123.91
18. A(C 1,C 0,H 6) 116.33 -0.000848 0.35 116.68
19. A(C 5,C 0,H 6) 119.21 0.000130 0.05 119.26
20. A(C 0,C 1,H 8) 109.29 0.002561 -1.27 108.02
21. A(C 0,C 1,C 2) 115.75 0.000331 -1.18 114.58
22. A(C 2,C 1,H 8) 106.51 -0.004061 1.73 108.25
23. A(C 0,C 1,H 7) 111.78 0.003984 -1.30 110.47
24. A(H 7,C 1,H 8) 104.82 0.001295 -0.74 104.07
25. A(C 2,C 1,H 7) 108.01 -0.004369 2.52 110.53
26. A(C 3,C 2,H 9) 107.86 -0.001437 1.63 109.48
27. A(C 1,C 2,H 9) 109.63 0.001291 0.33 109.96
28. A(C 1,C 2,C 3) 115.41 -0.001418 -1.86 113.55
29. A(H 9,C 2,H 10) 107.67 0.003460 -2.17 105.50
30. A(C 3,C 2,H 10) 107.16 -0.003055 1.23 108.39
31. A(C 1,C 2,H 10) 108.84 0.001437 0.49 109.33
32. A(C 2,C 3,C 4) 114.70 -0.001639 -2.41 112.29
33. A(H 11,C 3,H 12) 108.04 0.003070 -1.89 106.15
34. A(C 4,C 3,H 12) 109.48 -0.000982 0.74 110.22
35. A(C 2,C 3,H 12) 107.99 0.000480 0.93 108.91
36. A(C 4,C 3,H 11) 109.15 0.001392 0.17 109.31
37. A(C 2,C 3,H 11) 107.28 -0.002034 2.11 109.38
38. A(H 13,C 4,H 14) 104.80 0.000845 -0.76 104.04
39. A(C 3,C 4,H 14) 105.97 -0.005396 2.87 108.83
40. A(C 5,C 4,H 13) 112.14 0.002398 -0.70 111.45
41. A(C 3,C 4,H 13) 109.06 -0.001807 1.35 110.41
42. A(C 5,C 4,H 14) 110.99 0.003602 -0.65 110.34
43. A(C 3,C 4,C 5) 113.37 -0.000022 -2.32 111.04
44. A(C 4,C 5,H 15) 116.84 -0.002333 1.14 117.98
45. A(C 0,C 5,H 15) 119.40 0.000064 0.25 119.65
46. A(C 0,C 5,C 4) 123.75 0.002279 -1.42 122.34
47. D(H 7,C 1,C 0,C 5) -132.96 0.001683 0.95 -132.01
48. D(H 7,C 1,C 0,H 6) 51.21 0.001570 0.30 51.51
49. D(C 2,C 1,C 0,H 6) 175.44 -0.000762 1.68 177.11
50. D(H 8,C 1,C 0,C 5) 111.48 -0.003770 2.78 114.26
51. D(C 2,C 1,C 0,C 5) -8.73 -0.000649 2.33 -6.41
52. D(C 3,C 2,C 1,H 7) 113.20 0.003085 -6.15 107.05
53. D(C 3,C 2,C 1,C 0) -12.96 0.001133 -5.61 -18.56
54. D(H 9,C 2,C 1,H 8) -12.67 -0.001227 -3.49 -16.15
55. D(H 9,C 2,C 1,H 7) -124.81 0.001183 -5.02 -129.83
56. D(H 9,C 2,C 1,C 0) 109.04 -0.000769 -4.48 104.56
57. D(C 3,C 2,C 1,H 8) -134.66 0.000676 -4.62 -139.28
58. D(C 4,C 3,C 2,H 10) 158.17 -0.003171 7.32 165.49
59. D(C 4,C 3,C 2,H 9) -86.16 -0.001409 6.22 -79.94
60. D(H 11,C 3,C 2,C 1) -84.62 -0.001055 6.31 -78.32
61. D(C 4,C 3,C 2,C 1) 36.78 -0.001818 6.80 43.58
62. D(H 11,C 3,C 2,H 10) 36.76 -0.002408 6.83 43.59
63. D(H 11,C 3,C 2,H 9) 152.43 -0.000645 5.73 158.16
64. D(H 13,C 4,C 3,H 11) -153.74 -0.000418 -4.68 -158.42
65. D(H 13,C 4,C 3,C 2) 85.88 0.002281 -6.03 79.85
66. D(C 5,C 4,C 3,H 12) -161.38 0.001815 -4.63 -166.00
67. D(C 5,C 4,C 3,H 11) 80.55 -0.002144 -3.10 77.45
68. D(H 13,C 4,C 3,H 12) -35.67 0.003541 -6.20 -41.87
69. D(C 5,C 4,C 3,C 2) -39.83 0.000555 -4.45 -44.28
70. D(C 0,C 5,C 4,H 14) 138.92 -0.003381 2.30 141.22
71. D(C 0,C 5,C 4,H 13) -104.25 0.001543 1.35 -102.90
72. D(C 0,C 5,C 4,C 3) 19.80 0.001011 0.67 20.47
73. D(H 15,C 5,C 0,H 6) 0.25 0.000877 0.10 0.35
74. D(H 15,C 5,C 0,C 1) -175.46 0.000799 -0.58 -176.05
75. D(C 4,C 5,C 0,H 6) -179.00 -0.000096 0.97 -178.03
76. D(H 15,C 5,C 4,C 3) -159.47 0.000046 1.52 -157.95
77. D(C 4,C 5,C 0,C 1) 5.28 -0.000174 0.29 5.57
78. D(H 15,C 5,C 4,H 13) 76.48 0.000578 2.20 78.68
----------------------------------------------------------------------------
Geometry step timings:
Preparation and reading OPT file: 0.000 s ( 0.941 %)
Internal coordinates : 0.000 s ( 1.390 %)
B/P matrices and projection : 0.001 s (21.610 %)
Hessian update/contruction : 0.000 s ( 3.900 %)
Making the step : 0.001 s (16.274 %)
Converting the step to Cartesian: 0.000 s ( 1.098 %)
Storing new data : 0.000 s ( 0.493 %)
Checking convergence : 0.000 s ( 0.560 %)
Final printing : 0.002 s (53.688 %)
Total time : 0.004 s
Time for energy+gradient : 3.776 s
Time for complete geometry iter : 4.396 s
*************************************************************
* GEOMETRY OPTIMIZATION CYCLE 10 *
*************************************************************
---------------------------------
CARTESIAN COORDINATES (ANGSTROEM)
---------------------------------
C -0.685498 1.340851 -0.446981
C -1.508655 0.120594 -0.154674
C -0.701466 -1.122448 0.310893
C 0.803343 -1.076205 -0.018710
C 1.464488 0.279805 0.270959
C 0.636643 1.436240 -0.208005
H -1.228116 2.223276 -0.828228
H -2.142912 -0.136812 -1.032085
H -2.238338 0.381124 0.645599
H -0.829436 -1.267627 1.405297
H -1.132360 -2.029514 -0.163135
H 0.945358 -1.330186 -1.092724
H 1.313023 -1.876887 0.558685
H 1.685967 0.369023 1.361466
H 2.465820 0.294816 -0.215161
H 1.152138 2.393950 -0.393196
----------------------------
CARTESIAN COORDINATES (A.U.)
----------------------------
NO LB ZA FRAG MASS X Y Z
0 C 6.0000 0 12.011 -1.295404 2.533841 -0.844672
1 C 6.0000 0 12.011 -2.850945 0.227889 -0.292292
2 C 6.0000 0 12.011 -1.325578 -2.121120 0.587503
3 C 6.0000 0 12.011 1.518098 -2.033733 -0.035357
4 C 6.0000 0 12.011 2.767482 0.528755 0.512039
5 C 6.0000 0 12.011 1.203082 2.714101 -0.393072
6 H 1.0000 0 1.008 -2.320803 4.201383 -1.565125
7 H 1.0000 0 1.008 -4.049517 -0.258537 -1.950358
8 H 1.0000 0 1.008 -4.229847 0.720220 1.220006
9 H 1.0000 0 1.008 -1.567407 -2.395467 2.655627
10 H 1.0000 0 1.008 -2.139850 -3.835225 -0.308280
11 H 1.0000 0 1.008 1.786468 -2.513688 -2.064949
12 H 1.0000 0 1.008 2.481254 -3.546803 1.055761
13 H 1.0000 0 1.008 3.186017 0.697352 2.572798
14 H 1.0000 0 1.008 4.659725 0.557122 -0.406596
15 H 1.0000 0 1.008 2.177226 4.523910 -0.743033
--------------------------------
INTERNAL COORDINATES (ANGSTROEM)
--------------------------------
C 0 0 0 0.000000000000 0.00000000 0.00000000
C 1 0 0 1.500686079064 0.00000000 0.00000000
C 2 1 0 1.553531967724 115.08677994 0.00000000
C 3 2 1 1.541176931828 114.78552002 341.41865679
C 4 3 2 1.536159475581 113.97829349 44.01745922
C 1 2 3 1.346947350888 124.15582082 353.45508908
H 1 2 3 1.103837705338 116.59410089 177.02595905
H 2 1 3 1.112829355035 110.31228805 234.39157894
H 2 1 3 1.113889827016 108.00371896 120.97198314
H 3 2 1 1.111383623100 109.86458723 104.76730277
H 3 2 1 1.110468317193 108.90737714 219.98430659
H 4 3 2 1.112735239229 108.91647407 281.83997187
H 4 3 2 1.110968060759 108.37109392 166.74550924
H 5 4 3 1.116341244905 109.88533194 79.87613480
H 5 4 3 1.113195641528 108.46328296 193.31264537
H 6 1 2 1.103285343516 119.36194695 183.90688586
---------------------------
INTERNAL COORDINATES (A.U.)
---------------------------
C 0 0 0 0.000000000000 0.00000000 0.00000000
C 1 0 0 2.835885702418 0.00000000 0.00000000
C 2 1 0 2.935749959291 115.08677994 0.00000000
C 3 2 1 2.912402325072 114.78552002 341.41865679
C 4 3 2 2.902920706877 113.97829349 44.01745922
C 1 2 3 2.545361609989 124.15582082 353.45508908
H 1 2 3 2.085950959385 116.59410089 177.02595905
H 2 1 3 2.102942714804 110.31228805 234.39157894
H 2 1 3 2.104946716421 108.00371896 120.97198314
H 3 2 1 2.100210677385 109.86458723 104.76730277
H 3 2 1 2.098480999892 108.90737714 219.98430659
H 4 3 2 2.102764861706 108.91647407 281.83997187
H 4 3 2 2.099425378368 108.37109392 166.74550924
H 5 4 3 2.109579224872 109.88533194 79.87613480
H 5 4 3 2.103634895963 108.46328296 193.31264537
H 6 1 2 2.084907146814 119.36194695 183.90688586
************************************************************
* Program running with 10 parallel MPI-processes *
* working on a common directory *
************************************************************
------------------------------------------------------------------------------
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- O R C A' S B I G F R I E N D -
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- 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 ... 16
Number of basis functions ... 134
Number of shells ... 66
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 ... 404
# of shells in Aux-J ... 140
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 = 66
=> 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 ... 2211
Shell pairs after pre-screening ... 2181
Total number of primitive shell pairs ... 7611
Primitive shell pairs kept ... 5905
la=0 lb=0: 732 shell pairs
la=1 lb=0: 819 shell pairs
la=1 lb=1: 249 shell pairs
la=2 lb=0: 228 shell pairs
la=2 lb=1: 132 shell pairs
la=2 lb=2: 21 shell pairs
Checking whether 4 symmetric matrices of dimension 134 fit in memory
:Max Core in MB = 4096.00
MB in use = 6.25
MB left = 4089.75
MB needed = 0.28
Data fit in memory = YES
Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.0 sec)
Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 234.147069010757 Eh
Diagonalization of the overlap matrix:
Smallest eigenvalue ... 8.488e-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 ... 68124
Total number of batches ... 1073
Average number of points per batch ... 63
Average number of grid points per atom ... 4258
Grids setup in 0.2 sec
Initializing property integral containers ... done ( 0.0 sec)
SHARK setup successfully completed in 0.2 seconds
Maximum memory used throughout the entire STARTUP-calculation: 18.1 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: 8.7 MB
************************************************************
* Program running with 10 parallel MPI-processes *
* working on a common directory *
************************************************************
----------------------------------------D-I-I-S--------------------------------------------
Iteration Energy (Eh) Delta-E RMSDP MaxDP DIISErr Damp Time(sec)
-------------------------------------------------------------------------------------------
*** Starting incremental Fock matrix formation ***
1 -234.1415657438379299 0.00e+00 1.14e-03 6.35e-03 2.04e-02 0.700 0.1
2 -234.1426114861313295 -1.05e-03 1.07e-03 5.89e-03 1.58e-02 0.700 0.1
***Turning on AO-DIIS***
3 -234.1434108542907211 -7.99e-04 8.33e-04 4.54e-03 1.15e-02 0.700 0.1
4 -234.1439752114463317 -5.64e-04 2.05e-03 1.09e-02 8.20e-03 0.000 0.1
*** Initializing SOSCF ***
---------------------------------------S-O-S-C-F--------------------------------------
Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec)
--------------------------------------------------------------------------------------
5 -234.1453002151000078 -1.33e-03 9.05e-05 3.78e-04 2.85e-04 0.1
*** Restarting incremental Fock matrix formation ***
6 -234.1453009021281559 -6.87e-07 8.20e-05 5.00e-04 6.56e-05 0.1
7 -234.1453006742110574 2.28e-07 4.31e-05 2.78e-04 9.94e-05 0.1
8 -234.1453012185966713 -5.44e-07 6.27e-06 3.91e-05 6.69e-06 0.1
9 -234.1453012162286882 2.37e-09 3.20e-06 3.25e-05 1.72e-05 0.1
**** Energy Check signals convergence ****
*****************************************************
* SUCCESS *
* SCF CONVERGED AFTER 9 CYCLES *
*****************************************************
**** ENERGY FILE WAS UPDATED (orca.en.tmp) ****
----------------
TOTAL SCF ENERGY
----------------
Total Energy : -234.14530121776392 Eh -6371.41756 eV
Components:
Nuclear Repulsion : 234.14706901075732 Eh 6371.46567 eV
Electronic Energy : -468.29237022852124 Eh -12742.88323 eV
One Electron Energy: -777.93276776784160 Eh -21168.62680 eV
Two Electron Energy: 309.64039753932036 Eh 8425.74357 eV
Virial components:
Potential Energy : -465.35475322170794 Eh -12662.94661 eV
Kinetic Energy : 231.20945200394402 Eh 6291.52904 eV
Virial Ratio : 2.01269779063258
DFT components:
N(Alpha) : 23.000021412057 electrons
N(Beta) : 23.000021412057 electrons
N(Total) : 46.000042824113 electrons
E(X) : -34.354776957411 Eh
E(C) : -1.506433346875 Eh
E(XC) : -35.861210304286 Eh
---------------
SCF CONVERGENCE
---------------
Last Energy change ... -2.3680e-09 Tolerance : 1.0000e-08
Last MAX-Density change ... 3.2485e-05 Tolerance : 1.0000e-07
Last RMS-Density change ... 3.1953e-06 Tolerance : 5.0000e-09
Last DIIS Error ... 2.8486e-04 Tolerance : 5.0000e-07
Last Orbital Gradient ... 1.7241e-05 Tolerance : 1.0000e-05
Last Orbital Rotation ... 3.0509e-05 Tolerance : 1.0000e-05
Total SCF time: 0 days 0 hours 0 min 1 sec
Finished LeanSCF after 1.0 sec
Maximum memory used throughout the entire LEANSCF-calculation: 8.8 MB
-------------------------------------------------------------------------------
DFT DISPERSION CORRECTION
DFTD4 V3.4.0
-------------------------------------------------------------------------------
------------------------- ----------------
Dispersion correction -0.013081882
------------------------- ----------------
------------------------- --------------------
FINAL SINGLE POINT ENERGY -234.158383099474
------------------------- --------------------
************************************************************
* 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 : -0.000183216 0.000316999 -0.000102562
2 C : -0.000368662 0.000002102 -0.000026148
3 C : -0.000172136 -0.000291068 0.000077535
4 C : 0.000198713 -0.000278688 0.000000942
5 C : 0.000355604 0.000038004 0.000068234
6 C : 0.000170837 0.000335374 -0.000044435
7 H : -0.000050150 0.000095996 -0.000036829
8 H : -0.000107978 -0.000001908 -0.000036717
9 H : -0.000110002 0.000011585 0.000018702
10 H : -0.000053892 -0.000087401 0.000057734
11 H : -0.000051545 -0.000099177 0.000000920
12 H : 0.000060606 -0.000086443 -0.000030525
13 H : 0.000059039 -0.000090812 0.000019925
14 H : 0.000101820 0.000019857 0.000051167
15 H : 0.000105324 0.000011491 -0.000001423
16 H : 0.000045637 0.000104088 -0.000016519
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 ... 0.0009601763
RMS gradient ... 0.0001385895
MAX gradient ... 0.0003686618
------------------
CARTESIAN GRADIENT
------------------
1 C : 0.000974482 -0.001674834 -0.001636060
2 C : -0.000524766 0.005593122 -0.001438809
3 C : -0.000880976 -0.000629539 0.000162562
4 C : 0.003396890 0.002074212 0.000575437
5 C : -0.003406095 0.005242672 -0.000659603
6 C : -0.001510546 -0.000887978 0.001273281
7 H : 0.000179537 -0.000124855 -0.000185117
8 H : -0.000762478 -0.001475906 0.001210635
9 H : 0.001282418 -0.000651423 0.001466513
10 H : -0.000322494 -0.001927267 0.000053963
11 H : 0.000454134 0.000139717 -0.002238688
12 H : -0.000233432 -0.001969007 -0.000158907
13 H : -0.000808031 -0.000114126 0.001880527
14 H : 0.001582821 -0.001606004 -0.000022922
15 H : 0.000501245 -0.001849783 -0.000573149
16 H : 0.000077291 -0.000138999 0.000290338
Difference to translation invariance:
: -0.0000000000 0.0000000000 -0.0000000000
Difference to rotation invariance:
: 0.0000912792 -0.0001297715 0.0000516810
Norm of the Cartesian gradient ... 0.0116869910
RMS gradient ... 0.0016868718
MAX gradient ... 0.0055931222
-------
TIMINGS
-------
Total SCF gradient time .... 0.333 sec
Densities .... 0.000 sec ( 0.1%)
One electron gradient .... 0.011 sec ( 3.3%)
RI-J Coulomb gradient .... 0.079 sec ( 23.8%)
XC gradient .... 0.211 sec ( 63.2%)
Maximum memory used throughout the entire SCFGRAD-calculation: 28.5 MB
------------------------------------------------------------------------------
ORCA GEOMETRY RELAXATION STEP
------------------------------------------------------------------------------
Reading the OPT-File .... done
Getting information on internals .... done
Copying old internal coords+grads .... done
Making the new internal coordinates .... (2022 redundants) done
Validating the new internal coordinates .... (2022 redundants) done
Calculating the B-matrix .... done
Calculating the G,G- and P matrices .... done
Transforming gradient to internals .... done
Projecting the internal gradient .... done
Number of atoms .... 16
Number of internal coordinates .... 78
Current Energy .... -234.158383099 Eh
Current gradient norm .... 0.011686991 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 .... 0.767043683
Lowest eigenvalues of augmented Hessian:
-0.003666520 0.003662050 0.015585650 0.025343524 0.029332619
Length of the computed step .... 0.836451552
Warning: the length of the step is outside the trust region - taking restricted step instead
The input lambda is .... -0.000243
iter: 5 x= -0.005513 g= 266.831650 f(x)= 0.433702
iter: 10 x= -0.007666 g= 45.536759 f(x)= 0.000000
The output lambda is .... -0.007666 (11 iterations)
The final length of the internal step .... 0.450000000
Converting the step to Cartesian space:
Initial RMS(Int)= 0.0509524665
Transforming coordinates:
Iter 0: RMS(Cart)= 0.0719481576 RMS(Int)= 0.0506813777
Iter 5: RMS(Cart)= 0.0000000846 RMS(Int)= 0.0000000658
done
Storing new coordinates .... done
The predicted energy change is .... -0.001860856
Previously predicted energy change .... -0.003347691
Actually observed energy change .... -0.003530385
Ratio of predicted to observed change .... 1.054573171
New trust radius .... 0.675000000
.--------------------.
----------------------|Geometry convergence|-------------------------
Item value Tolerance Converged
---------------------------------------------------------------------
Energy change -0.0035303854 0.0000050000 NO
RMS gradient 0.0008471919 0.0001000000 NO
MAX gradient 0.0020412175 0.0003000000 NO
RMS step 0.0509524665 0.0020000000 NO
MAX step 0.1296127460 0.0040000000 NO
-------------------------------------------------------------------------
........................................................
Max(Bonds) 0.0092 Max(Angles) 1.20
Max(Dihed) 7.43 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) 1.5007 -0.001052 0.0040 1.5047
2. B(C 2,C 1) 1.5535 0.001344 -0.0047 1.5488
3. B(C 3,C 2) 1.5412 0.000326 -0.0092 1.5320
4. B(C 4,C 3) 1.5362 -0.000434 -0.0052 1.5310
5. B(C 5,C 4) 1.5007 -0.000939 0.0041 1.5048
6. B(C 5,C 0) 1.3469 -0.000827 0.0017 1.3487
7. B(H 6,C 0) 1.1038 -0.000124 0.0002 1.1040
8. B(H 7,C 1) 1.1128 -0.000181 0.0006 1.1134
9. B(H 8,C 1) 1.1139 0.000063 0.0000 1.1139
10. B(H 9,C 2) 1.1114 0.000345 0.0003 1.1116
11. B(H 10,C 2) 1.1105 0.000663 -0.0002 1.1102
12. B(H 11,C 3) 1.1127 0.000573 -0.0000 1.1127
13. B(H 12,C 3) 1.1110 0.000689 -0.0003 1.1107
14. B(H 13,C 4) 1.1163 0.000161 0.0001 1.1165
15. B(H 14,C 4) 1.1132 0.000678 -0.0011 1.1121
16. B(H 15,C 5) 1.1033 -0.000133 -0.0000 1.1033
17. A(C 1,C 0,C 5) 124.16 0.000033 -0.11 124.05
18. A(C 1,C 0,H 6) 116.59 0.000077 0.08 116.68
19. A(C 5,C 0,H 6) 119.16 -0.000117 0.03 119.19
20. A(C 0,C 1,H 8) 108.00 0.000832 -0.44 107.56
21. A(C 0,C 1,C 2) 115.09 -0.000000 -0.48 114.61
22. A(C 2,C 1,H 8) 108.19 -0.001411 0.68 108.87
23. A(C 0,C 1,H 7) 110.31 0.001317 -0.50 109.82
24. A(H 7,C 1,H 8) 104.31 0.000543 -0.23 104.08
25. A(C 2,C 1,H 7) 110.32 -0.001237 0.96 111.29
26. A(C 3,C 2,H 9) 109.08 -0.000510 0.48 109.56
27. A(C 1,C 2,H 9) 109.86 0.000866 0.03 109.89
28. A(C 1,C 2,C 3) 114.79 -0.000346 -0.89 113.90
29. A(H 9,C 2,H 10) 105.60 0.001172 -0.69 104.91
30. A(C 3,C 2,H 10) 108.19 -0.001646 0.81 109.00
31. A(C 1,C 2,H 10) 108.91 0.000564 0.26 109.16
32. A(C 2,C 3,C 4) 113.98 -0.000041 -1.13 112.84
33. A(H 11,C 3,H 12) 106.18 0.000878 -0.54 105.64
34. A(C 4,C 3,H 12) 109.92 -0.000193 0.47 110.39
35. A(C 2,C 3,H 12) 108.37 -0.000504 0.56 108.93
36. A(C 4,C 3,H 11) 109.18 0.000465 0.00 109.18
37. A(C 2,C 3,H 11) 108.92 -0.000544 0.67 109.59
38. A(H 13,C 4,H 14) 104.30 -0.000164 0.04 104.34
39. A(C 3,C 4,H 14) 108.46 -0.002041 1.20 109.67
40. A(C 5,C 4,H 13) 111.08 0.001130 -0.33 110.74
41. A(C 3,C 4,H 13) 109.89 -0.000772 0.35 110.23
42. A(C 5,C 4,H 14) 110.27 0.001669 -0.20 110.07
43. A(C 3,C 4,C 5) 112.50 0.000087 -0.99 111.51
44. A(C 4,C 5,H 15) 117.69 -0.000448 0.47 118.17
45. A(C 0,C 5,H 15) 119.36 -0.000006 0.05 119.41
46. A(C 0,C 5,C 4) 122.92 0.000460 -0.53 122.39
47. D(H 7,C 1,C 0,C 5) -132.15 0.000018 1.74 -130.41
48. D(H 7,C 1,C 0,H 6) 51.42 0.000153 1.18 52.60
49. D(C 2,C 1,C 0,H 6) 177.03 -0.000420 1.70 178.73
50. D(H 8,C 1,C 0,C 5) 114.43 -0.001754 2.49 116.92
51. D(C 2,C 1,C 0,C 5) -6.54 -0.000555 2.27 -4.28
52. D(C 3,C 2,C 1,H 7) 107.02 0.001589 -5.67 101.35
53. D(C 3,C 2,C 1,C 0) -18.58 0.000842 -5.44 -24.03
54. D(H 9,C 2,C 1,H 8) -16.10 0.000572 -5.15 -21.25
55. D(H 9,C 2,C 1,H 7) -129.63 0.001343 -5.72 -135.35
56. D(H 9,C 2,C 1,C 0) 104.77 0.000596 -5.50 99.27
57. D(C 3,C 2,C 1,H 8) -139.45 0.000818 -5.10 -144.55
58. D(C 4,C 3,C 2,H 10) 165.85 -0.001463 7.10 172.95
59. D(C 4,C 3,C 2,H 9) -79.75 -0.001218 6.97 -72.78
60. D(H 11,C 3,C 2,C 1) -78.16 -0.000897 7.01 -71.15
61. D(C 4,C 3,C 2,C 1) 44.02 -0.000728 6.69 50.71
62. D(H 11,C 3,C 2,H 10) 43.67 -0.001632 7.43 51.09
63. D(H 11,C 3,C 2,H 9) 158.07 -0.001386 7.29 165.37
64. D(H 13,C 4,C 3,H 11) -158.09 0.000605 -5.20 -163.29
65. D(H 13,C 4,C 3,C 2) 79.88 0.000991 -5.24 74.64
66. D(C 5,C 4,C 3,H 12) -166.31 0.000864 -4.65 -170.97
67. D(C 5,C 4,C 3,H 11) 77.59 -0.000350 -4.30 73.30
68. D(H 13,C 4,C 3,H 12) -42.00 0.001820 -5.56 -47.56
69. D(C 5,C 4,C 3,C 2) -44.44 0.000036 -4.33 -48.77
70. D(C 0,C 5,C 4,H 14) 141.72 -0.001097 1.62 143.34
71. D(C 0,C 5,C 4,H 13) -103.15 0.000367 1.45 -101.70
72. D(C 0,C 5,C 4,C 3) 20.50 0.000273 0.90 21.40
73. D(H 15,C 5,C 0,H 6) 0.25 0.000210 0.22 0.47
74. D(H 15,C 5,C 0,C 1) -176.09 0.000342 -0.37 -176.46
75. D(C 4,C 5,C 0,H 6) -178.11 -0.000029 0.62 -177.49
76. D(H 15,C 5,C 4,C 3) -157.88 0.000031 1.29 -156.59
77. D(C 4,C 5,C 0,C 1) 5.55 0.000102 0.03 5.58
78. D(H 15,C 5,C 4,H 13) 78.46 0.000125 1.85 80.31
----------------------------------------------------------------------------
Geometry step timings:
Preparation and reading OPT file: 0.000 s ( 0.444 %)
Internal coordinates : 0.000 s ( 0.570 %)
B/P matrices and projection : 0.001 s (13.054 %)
Hessian update/contruction : 0.000 s ( 4.478 %)
Making the step : 0.001 s (22.222 %)
Converting the step to Cartesian: 0.000 s ( 1.394 %)
Storing new data : 0.000 s ( 0.591 %)
Checking convergence : 0.000 s ( 0.824 %)
Final printing : 0.003 s (56.401 %)
Total time : 0.005 s
Time for energy+gradient : 3.877 s
Time for complete geometry iter : 4.518 s
*************************************************************
* GEOMETRY OPTIMIZATION CYCLE 11 *
*************************************************************
---------------------------------
CARTESIAN COORDINATES (ANGSTROEM)
---------------------------------
C -0.681116 1.332959 -0.447795
C -1.501990 0.102983 -0.170111
C -0.687572 -1.109091 0.344545
C 0.790821 -1.070674 -0.053518
C 1.460316 0.264145 0.284859
C 0.640378 1.431821 -0.195061
H -1.222272 2.212780 -0.837609
H -2.099741 -0.163773 -1.070758
H -2.267653 0.373182 0.592484
H -0.773677 -1.182468 1.450408
H -1.142419 -2.045799 -0.040560
H 0.888153 -1.262969 -1.145166
H 1.321751 -1.908389 0.446500
H 1.643749 0.335741 1.383846
H 2.475654 0.298807 -0.167525
H 1.155619 2.390744 -0.374540
----------------------------
CARTESIAN COORDINATES (A.U.)
----------------------------
NO LB ZA FRAG MASS X Y Z
0 C 6.0000 0 12.011 -1.287123 2.518928 -0.846210
1 C 6.0000 0 12.011 -2.838351 0.194611 -0.321463
2 C 6.0000 0 12.011 -1.299322 -2.095878 0.651095
3 C 6.0000 0 12.011 1.494434 -2.023281 -0.101134
4 C 6.0000 0 12.011 2.759597 0.499161 0.538305
5 C 6.0000 0 12.011 1.210140 2.705750 -0.368613
6 H 1.0000 0 1.008 -2.309759 4.181548 -1.582851
7 H 1.0000 0 1.008 -3.967935 -0.309486 -2.023439
8 H 1.0000 0 1.008 -4.285243 0.705211 1.119632
9 H 1.0000 0 1.008 -1.462038 -2.234541 2.740873
10 H 1.0000 0 1.008 -2.158859 -3.866000 -0.076647
11 H 1.0000 0 1.008 1.678365 -2.386665 -2.164050
12 H 1.0000 0 1.008 2.497747 -3.606332 0.843763
13 H 1.0000 0 1.008 3.106236 0.634459 2.615090
14 H 1.0000 0 1.008 4.678308 0.564664 -0.316576
15 H 1.0000 0 1.008 2.183803 4.517852 -0.707777
--------------------------------
INTERNAL COORDINATES (ANGSTROEM)
--------------------------------
C 0 0 0 0.000000000000 0.00000000 0.00000000
C 1 0 0 1.504587383135 0.00000000 0.00000000
C 2 1 0 1.548312684576 114.47677383 0.00000000
C 3 2 1 1.531526328428 113.68602122 336.02829751
C 4 3 2 1.531164254573 112.73719478 50.75975848
C 1 2 3 1.349072398524 124.03916778 355.71720236
H 1 2 3 1.104032944320 116.69277139 178.70557685
H 2 1 3 1.113386674871 109.84496410 233.90185662
H 2 1 3 1.113910561919 107.64200494 121.21197081
H 3 2 1 1.111634261924 109.97451941 99.30368944
H 3 2 1 1.110231631753 109.24977583 213.96754449
H 4 3 2 1.112720277296 109.57818473 288.89582879
H 4 3 2 1.110707384451 108.99593587 173.74849319
H 5 4 3 1.116488500835 110.19823848 74.65317162
H 5 4 3 1.112098768247 109.66243863 189.01688089
H 6 1 2 1.103276244469 119.38529179 183.52280330
---------------------------
INTERNAL COORDINATES (A.U.)
---------------------------
C 0 0 0 0.000000000000 0.00000000 0.00000000
C 1 0 0 2.843258098678 0.00000000 0.00000000
C 2 1 0 2.925886943524 114.47677383 0.00000000
C 3 2 1 2.894165327619 113.68602122 336.02829751
C 4 3 2 2.893481107193 112.73719478 50.75975848
C 1 2 3 2.549377368043 124.03916778 355.71720236
H 1 2 3 2.086319907591 116.69277139 178.70557685
H 2 1 3 2.103995896664 109.84496410 233.90185662
H 2 1 3 2.104985899709 107.64200494 121.21197081
H 3 2 1 2.100684316119 109.97451941 99.30368944
H 3 2 1 2.098033729229 109.24977583 213.96754449
H 4 3 2 2.102736587751 109.57818473 288.89582879
H 4 3 2 2.098932771536 108.99593587 173.74849319
H 5 4 3 2.109857498251 110.19823848 74.65317162
H 5 4 3 2.101562105859 109.66243863 189.01688089
H 6 1 2 2.084889952108 119.38529179 183.52280330
************************************************************
* 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 ... 16
Number of basis functions ... 134
Number of shells ... 66
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 ... 404
# of shells in Aux-J ... 140
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 = 66
=> 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 ... 2211
Shell pairs after pre-screening ... 2182
Total number of primitive shell pairs ... 7611
Primitive shell pairs kept ... 5922
la=0 lb=0: 732 shell pairs
la=1 lb=0: 820 shell pairs
la=1 lb=1: 249 shell pairs
la=2 lb=0: 228 shell pairs
la=2 lb=1: 132 shell pairs
la=2 lb=2: 21 shell pairs
Checking whether 4 symmetric matrices of dimension 134 fit in memory
:Max Core in MB = 4096.00
MB in use = 6.25
MB left = 4089.75
MB needed = 0.28
Data fit in memory = YES
Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.0 sec)
Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 234.739868010116 Eh
Diagonalization of the overlap matrix:
Smallest eigenvalue ... 9.292e-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 ... 68129
Total number of batches ... 1071
Average number of points per batch ... 63
Average number of grid points per atom ... 4258
Grids setup in 0.2 sec
Initializing property integral containers ... done ( 0.0 sec)
SHARK setup successfully completed in 0.2 seconds
Maximum memory used throughout the entire STARTUP-calculation: 18.1 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: 8.7 MB
************************************************************
* Program running with 10 parallel MPI-processes *
* working on a common directory *
************************************************************
----------------------------------------D-I-I-S--------------------------------------------
Iteration Energy (Eh) Delta-E RMSDP MaxDP DIISErr Damp Time(sec)
-------------------------------------------------------------------------------------------
*** Starting incremental Fock matrix formation ***
1 -234.1435453618173312 0.00e+00 9.85e-04 6.35e-03 2.14e-02 0.700 0.1
2 -234.1445088690933005 -9.64e-04 9.34e-04 5.86e-03 1.66e-02 0.700 0.1
***Turning on AO-DIIS***
3 -234.1452490131695470 -7.40e-04 7.35e-04 4.49e-03 1.20e-02 0.700 0.1
4 -234.1457733034332307 -5.24e-04 1.82e-03 1.08e-02 8.56e-03 0.000 0.1
*** Initializing SOSCF ***
---------------------------------------S-O-S-C-F--------------------------------------
Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec)
--------------------------------------------------------------------------------------
5 -234.1470008164427838 -1.23e-03 7.01e-05 3.03e-04 1.46e-04 0.1
*** Restarting incremental Fock matrix formation ***
6 -234.1470013010991522 -4.85e-07 5.74e-05 2.32e-04 5.49e-05 0.1
7 -234.1470013240823107 -2.30e-08 2.34e-05 1.41e-04 4.61e-05 0.1
8 -234.1470014372589219 -1.13e-07 1.18e-05 5.21e-05 9.88e-06 0.1
9 -234.1470014407906035 -3.53e-09 2.55e-06 1.39e-05 4.64e-06 0.1
**** Energy Check signals convergence ****
*****************************************************
* SUCCESS *
* SCF CONVERGED AFTER 9 CYCLES *
*****************************************************
**** ENERGY FILE WAS UPDATED (orca.en.tmp) ****
----------------
TOTAL SCF ENERGY
----------------
Total Energy : -234.14700144028578 Eh -6371.46383 eV
Components:
Nuclear Repulsion : 234.73986801011634 Eh 6387.59655 eV
Electronic Energy : -468.88686945040212 Eh -12759.06038 eV
One Electron Energy: -779.10992990506725 Eh -21200.65901 eV
Two Electron Energy: 310.22306045466513 Eh 8441.59864 eV
Virial components:
Potential Energy : -465.36357255893097 Eh -12663.18659 eV
Kinetic Energy : 231.21657111864522 Eh 6291.72277 eV
Virial Ratio : 2.01267396323483
DFT components:
N(Alpha) : 22.999991792029 electrons
N(Beta) : 22.999991792029 electrons
N(Total) : 45.999983584058 electrons
E(X) : -34.356754055026 Eh
E(C) : -1.506871260196 Eh
E(XC) : -35.863625315222 Eh
---------------
SCF CONVERGENCE
---------------
Last Energy change ... 3.5317e-09 Tolerance : 1.0000e-08
Last MAX-Density change ... 1.3923e-05 Tolerance : 1.0000e-07
Last RMS-Density change ... 2.5461e-06 Tolerance : 5.0000e-09
Last DIIS Error ... 1.4604e-04 Tolerance : 5.0000e-07
Last Orbital Gradient ... 4.6367e-06 Tolerance : 1.0000e-05
Last Orbital Rotation ... 6.4609e-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: 8.9 MB
-------------------------------------------------------------------------------
DFT DISPERSION CORRECTION
DFTD4 V3.4.0
-------------------------------------------------------------------------------
------------------------- ----------------
Dispersion correction -0.013140931
------------------------- ----------------
------------------------- --------------------
FINAL SINGLE POINT ENERGY -234.160142371240
------------------------- --------------------
************************************************************
* 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 : -0.000181620 0.000312511 -0.000103790
2 C : -0.000365420 -0.000001696 -0.000030863
3 C : -0.000166814 -0.000284775 0.000086185
4 C : 0.000193773 -0.000274336 -0.000007554
5 C : 0.000350972 0.000034067 0.000072367
6 C : 0.000171701 0.000332162 -0.000041826
7 H : -0.000050814 0.000097364 -0.000037509
8 H : -0.000108478 -0.000002763 -0.000038266
9 H : -0.000110726 0.000011105 0.000016775
10 H : -0.000051595 -0.000084434 0.000058872
11 H : -0.000052114 -0.000099547 0.000005369
12 H : 0.000058093 -0.000082521 -0.000030843
13 H : 0.000059771 -0.000092765 0.000015609
14 H : 0.000100355 0.000018161 0.000051155
15 H : 0.000106597 0.000011733 -0.000000023
16 H : 0.000046319 0.000105733 -0.000015659
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 ... 0.0009503666
RMS gradient ... 0.0001371736
MAX gradient ... 0.0003654200
------------------
CARTESIAN GRADIENT
------------------
1 C : -0.000500612 -0.001087824 -0.001871290
2 C : -0.000059015 0.000832088 -0.001234009
3 C : 0.003177981 0.001038211 0.000676468
4 C : -0.000509090 0.004146192 0.000075586
5 C : -0.002831087 0.000435748 -0.000172897
6 C : 0.000416230 0.000492114 0.001073024
7 H : 0.000210074 -0.000022383 -0.000367010
8 H : -0.001375903 -0.000010713 0.001120578
9 H : 0.001103645 0.000294697 0.000967160
10 H : -0.001359727 -0.002448866 -0.000200802
11 H : 0.000360023 0.000063072 -0.000823734
12 H : 0.000613741 -0.001922935 0.000195372
13 H : -0.000692022 -0.000392887 0.000377582
14 H : 0.001271104 -0.000653806 0.000012265
15 H : 0.000269799 -0.000778455 0.000159273
16 H : -0.000095140 0.000015747 0.000012434
Difference to translation invariance:
: 0.0000000000 -0.0000000000 -0.0000000000
Difference to rotation invariance:
: 0.0000638497 -0.0001641013 0.0000132911
Norm of the Cartesian gradient ... 0.0082437163
RMS gradient ... 0.0011898780
MAX gradient ... 0.0041461925
-------
TIMINGS
-------
Total SCF gradient time .... 0.355 sec
Densities .... 0.000 sec ( 0.1%)
One electron gradient .... 0.018 sec ( 5.2%)
RI-J Coulomb gradient .... 0.087 sec ( 24.4%)
XC gradient .... 0.209 sec ( 58.7%)
Maximum memory used throughout the entire SCFGRAD-calculation: 28.5 MB
------------------------------------------------------------------------------
ORCA GEOMETRY RELAXATION STEP
------------------------------------------------------------------------------
Reading the OPT-File .... done
Getting information on internals .... done
Copying old internal coords+grads .... done
Making the new internal coordinates .... (2022 redundants) done
Validating the new internal coordinates .... (2022 redundants) done
Calculating the B-matrix .... done
Calculating the G,G- and P matrices .... done
Transforming gradient to internals .... done
Projecting the internal gradient .... done
Number of atoms .... 16
Number of internal coordinates .... 78
Current Energy .... -234.160142371 Eh
Current gradient norm .... 0.008243716 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 .... 0.863077737
Lowest eigenvalues of augmented Hessian:
-0.001911806 0.003316387 0.009117111 0.024601023 0.029180871
Length of the computed step .... 0.585197696
The final length of the internal step .... 0.585197696
Converting the step to Cartesian space:
Initial RMS(Int)= 0.0662605912
Transforming coordinates:
Iter 0: RMS(Cart)= 0.0921112825 RMS(Int)= 0.9927223628
Iter 5: RMS(Cart)= 0.0000003612 RMS(Int)= 0.0000002983
done
Storing new coordinates .... done
The predicted energy change is .... -0.001283258
Previously predicted energy change .... -0.001860856
Actually observed energy change .... -0.001759272
Ratio of predicted to observed change .... 0.945410161
New trust radius .... 0.700000000
.--------------------.
----------------------|Geometry convergence|-------------------------
Item value Tolerance Converged
---------------------------------------------------------------------
Energy change -0.0017592718 0.0000050000 NO
RMS gradient 0.0006010808 0.0001000000 NO
MAX gradient 0.0018050521 0.0003000000 NO
RMS step 0.0662605912 0.0020000000 NO
MAX step 0.1756239442 0.0040000000 NO
-------------------------------------------------------------------------
........................................................
Max(Bonds) 0.0049 Max(Angles) 1.69
Max(Dihed) 10.06 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) 1.5046 -0.000299 0.0034 1.5080
2. B(C 2,C 1) 1.5483 0.000698 -0.0044 1.5439
3. B(C 3,C 2) 1.5315 -0.001805 -0.0049 1.5266
4. B(C 4,C 3) 1.5312 -0.001500 -0.0020 1.5292
5. B(C 5,C 4) 1.5054 -0.000043 0.0035 1.5089
6. B(C 5,C 0) 1.3491 0.000500 0.0016 1.3507
7. B(H 6,C 0) 1.1040 0.000009 0.0002 1.1042
8. B(H 7,C 1) 1.1134 -0.000168 0.0007 1.1141
9. B(H 8,C 1) 1.1139 -0.000023 0.0001 1.1140
10. B(H 9,C 2) 1.1116 0.000070 0.0004 1.1120
11. B(H 10,C 2) 1.1102 0.000084 0.0003 1.1105
12. B(H 11,C 3) 1.1127 0.000195 0.0001 1.1128
13. B(H 12,C 3) 1.1107 0.000135 0.0001 1.1108
14. B(H 13,C 4) 1.1165 0.000176 -0.0003 1.1162
15. B(H 14,C 4) 1.1121 0.000159 -0.0006 1.1115
16. B(H 15,C 5) 1.1033 -0.000033 0.0001 1.1034
17. A(C 1,C 0,C 5) 124.04 -0.000237 -0.08 123.96
18. A(C 1,C 0,H 6) 116.69 0.000302 0.04 116.73
19. A(C 5,C 0,H 6) 119.20 -0.000075 0.07 119.27
20. A(C 0,C 1,H 8) 107.64 0.000092 0.01 107.66
21. A(C 0,C 1,C 2) 114.48 -0.000063 -0.66 113.82
22. A(C 2,C 1,H 8) 108.90 -0.000468 0.59 109.49
23. A(C 0,C 1,H 7) 109.84 0.000331 -0.32 109.52
24. A(H 7,C 1,H 8) 104.06 0.000072 -0.14 103.92
25. A(C 2,C 1,H 7) 111.33 0.000037 0.51 111.84
26. A(C 3,C 2,H 9) 109.57 0.000086 0.10 109.67
27. A(C 1,C 2,H 9) 109.97 0.000753 -0.15 109.83
28. A(C 1,C 2,C 3) 113.69 -0.000167 -1.37 112.31
29. A(H 9,C 2,H 10) 104.93 0.000136 -0.12 104.81
30. A(C 3,C 2,H 10) 109.06 -0.001083 1.12 110.18
31. A(C 1,C 2,H 10) 109.25 0.000283 0.54 109.79
32. A(C 2,C 3,C 4) 112.74 0.000513 -1.69 111.05
33. A(H 11,C 3,H 12) 105.63 -0.000316 0.09 105.72
34. A(C 4,C 3,H 12) 110.43 0.000412 0.59 111.02
35. A(C 2,C 3,H 12) 109.00 -0.001049 1.05 110.04
36. A(C 4,C 3,H 11) 109.22 0.000204 -0.13 109.09
37. A(C 2,C 3,H 11) 109.58 0.000183 0.25 109.83
38. A(H 13,C 4,H 14) 104.38 -0.000620 0.41 104.80
39. A(C 3,C 4,H 14) 109.66 -0.000857 1.12 110.78
40. A(C 5,C 4,H 13) 110.71 0.000692 -0.37 110.33
41. A(C 3,C 4,H 13) 110.20 -0.000224 0.05 110.25
42. A(C 5,C 4,H 14) 110.09 0.000901 0.01 110.10
43. A(C 3,C 4,C 5) 111.57 0.000058 -1.15 110.42
44. A(C 4,C 5,H 15) 118.14 0.000259 0.35 118.50
45. A(C 0,C 5,H 15) 119.39 0.000083 0.04 119.42
46. A(C 0,C 5,C 4) 122.44 -0.000342 -0.40 122.04
47. D(H 7,C 1,C 0,C 5) -130.38 -0.000774 4.24 -126.14
48. D(H 7,C 1,C 0,H 6) 52.61 -0.000548 3.04 55.65
49. D(C 2,C 1,C 0,H 6) 178.71 -0.000274 2.97 181.68
50. D(H 8,C 1,C 0,C 5) 116.93 -0.001071 4.51 121.44
51. D(C 2,C 1,C 0,C 5) -4.28 -0.000500 4.17 -0.11
52. D(C 3,C 2,C 1,H 7) 101.35 0.000906 -7.90 93.45
53. D(C 3,C 2,C 1,C 0) -23.97 0.000475 -7.36 -31.34
54. D(H 9,C 2,C 1,H 8) -21.21 0.001308 -8.47 -29.69
55. D(H 9,C 2,C 1,H 7) -135.37 0.001473 -8.97 -144.34
56. D(H 9,C 2,C 1,C 0) 99.30 0.001042 -8.43 90.87
57. D(C 3,C 2,C 1,H 8) -144.49 0.000740 -7.40 -151.89
58. D(C 4,C 3,C 2,H 10) 172.93 -0.000317 8.27 181.20
59. D(C 4,C 3,C 2,H 9) -72.74 -0.000700 8.80 -63.93
60. D(H 11,C 3,C 2,C 1) -71.10 -0.000510 8.86 -62.24
61. D(C 4,C 3,C 2,C 1) 50.76 0.000230 7.60 58.36
62. D(H 11,C 3,C 2,H 10) 51.06 -0.001057 9.53 60.59
63. D(H 11,C 3,C 2,H 9) 165.40 -0.001440 10.06 175.46
64. D(H 13,C 4,C 3,H 11) -163.28 0.000803 -6.23 -169.52
65. D(H 13,C 4,C 3,C 2) 74.65 0.000078 -5.20 69.45
66. D(C 5,C 4,C 3,H 12) -170.94 0.000004 -4.55 -175.49
67. D(C 5,C 4,C 3,H 11) 73.32 0.000035 -4.94 68.37
68. D(H 13,C 4,C 3,H 12) -47.53 0.000772 -5.84 -53.38
69. D(C 5,C 4,C 3,C 2) -48.75 -0.000690 -3.91 -52.66
70. D(C 0,C 5,C 4,H 14) 143.38 -0.000268 1.03 144.42
71. D(C 0,C 5,C 4,H 13) -101.72 -0.000093 1.42 -100.30
72. D(C 0,C 5,C 4,C 3) 21.39 0.000156 0.38 21.77
73. D(H 15,C 5,C 0,H 6) 0.46 -0.000051 0.42 0.88
74. D(H 15,C 5,C 0,C 1) -176.48 0.000170 -0.81 -177.29
75. D(C 4,C 5,C 0,H 6) -177.50 -0.000051 0.59 -176.91
76. D(H 15,C 5,C 4,C 3) -156.60 0.000160 0.55 -156.04
77. D(C 4,C 5,C 0,C 1) 5.56 0.000170 -0.63 4.92
78. D(H 15,C 5,C 4,H 13) 80.29 -0.000089 1.60 81.89
----------------------------------------------------------------------------
Geometry step timings:
Preparation and reading OPT file: 0.000 s ( 0.964 %)
Internal coordinates : 0.000 s ( 1.315 %)
B/P matrices and projection : 0.001 s (26.874 %)
Hessian update/contruction : 0.000 s ( 3.726 %)
Making the step : 0.000 s ( 8.198 %)
Converting the step to Cartesian: 0.000 s ( 1.118 %)
Storing new data : 0.000 s ( 0.460 %)
Checking convergence : 0.000 s ( 0.526 %)
Final printing : 0.003 s (56.751 %)
Total time : 0.005 s
Time for energy+gradient : 3.900 s
Time for complete geometry iter : 4.484 s
*************************************************************
* GEOMETRY OPTIMIZATION CYCLE 12 *
*************************************************************
---------------------------------
CARTESIAN COORDINATES (ANGSTROEM)
---------------------------------
C -0.678276 1.325981 -0.437744
C -1.493340 0.081028 -0.195197
C -0.674237 -1.090085 0.386766
C 0.774997 -1.068130 -0.090925
C 1.459136 0.244571 0.294697
C 0.643143 1.425078 -0.174184
H -1.219093 2.206276 -0.827435
H -2.022838 -0.207034 -1.132184
H -2.316537 0.345410 0.507253
H -0.702837 -1.056509 1.497904
H -1.152605 -2.055905 0.119211
H 0.808209 -1.183973 -1.197203
H 1.325779 -1.940952 0.319934
H 1.607330 0.292051 1.400034
H 2.483994 0.294706 -0.132550
H 1.157176 2.387487 -0.338377
----------------------------
CARTESIAN COORDINATES (A.U.)
----------------------------
NO LB ZA FRAG MASS X Y Z
0 C 6.0000 0 12.011 -1.281756 2.505742 -0.827215
1 C 6.0000 0 12.011 -2.822004 0.153121 -0.368868
2 C 6.0000 0 12.011 -1.274124 -2.059963 0.730881
3 C 6.0000 0 12.011 1.464532 -2.018472 -0.171824
4 C 6.0000 0 12.011 2.757368 0.462173 0.556897
5 C 6.0000 0 12.011 1.215364 2.693007 -0.329160
6 H 1.0000 0 1.008 -2.303751 4.169257 -1.563626
7 H 1.0000 0 1.008 -3.822610 -0.391237 -2.139518
8 H 1.0000 0 1.008 -4.377620 0.652731 0.958569
9 H 1.0000 0 1.008 -1.328170 -1.996513 2.830629
10 H 1.0000 0 1.008 -2.178108 -3.885097 0.225277
11 H 1.0000 0 1.008 1.527293 -2.237384 -2.262386
12 H 1.0000 0 1.008 2.505359 -3.667868 0.604588
13 H 1.0000 0 1.008 3.037413 0.551896 2.645680
14 H 1.0000 0 1.008 4.694068 0.556913 -0.250483
15 H 1.0000 0 1.008 2.186745 4.511696 -0.639440
--------------------------------
INTERNAL COORDINATES (ANGSTROEM)
--------------------------------
C 0 0 0 0.000000000000 0.00000000 0.00000000
C 1 0 0 1.507669768862 0.00000000 0.00000000
C 2 1 0 1.543086713197 113.60308404 0.00000000
C 3 2 1 1.526089659891 112.03161542 328.70246386
C 4 3 2 1.529684613090 110.98697708 58.42669015
C 1 2 3 1.351085127465 123.91236744 359.88030989
H 1 2 3 1.104201160580 116.76281661 181.67118037
H 2 1 3 1.114133404931 109.58050298 234.00434669
H 2 1 3 1.113995186156 107.75576624 121.55279742
H 3 2 1 1.112013808726 109.89375100 90.89598969
H 3 2 1 1.110508353476 109.90950142 205.76381624
H 4 3 2 1.112822248467 109.75626231 297.79937368
H 4 3 2 1.110849145344 110.10696273 181.80842081
H 5 4 3 1.116236789217 110.21288790 69.48746019
H 5 4 3 1.111479196307 110.74393487 185.05083471
H 6 1 2 1.103367643638 119.37960312 182.72698912
---------------------------
INTERNAL COORDINATES (A.U.)
---------------------------
C 0 0 0 0.000000000000 0.00000000 0.00000000
C 1 0 0 2.849082963542 0.00000000 0.00000000
C 2 1 0 2.916011288835 113.60308404 0.00000000
C 3 2 1 2.883891513002 112.03161542 328.70246386
C 4 3 2 2.890684990013 110.98697708 58.42669015
C 1 2 3 2.553180874524 123.91236744 359.88030989
H 1 2 3 2.086637790254 116.76281661 181.67118037
H 2 1 3 2.105407011973 109.58050298 234.00434669
H 2 1 3 2.105145816341 107.75576624 121.55279742
H 3 2 1 2.101401555630 109.89375100 90.89598969
H 3 2 1 2.098556657502 109.90950142 205.76381624
H 4 3 2 2.102929285336 109.75626231 297.79937368
H 4 3 2 2.099200660800 110.10696273 181.80842081
H 5 4 3 2.109381832228 110.21288790 69.48746019
H 5 4 3 2.100391284571 110.74393487 185.05083471
H 6 1 2 2.085062671506 119.37960312 182.72698912
************************************************************
* 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 ... 16
Number of basis functions ... 134
Number of shells ... 66
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 ... 404
# of shells in Aux-J ... 140
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 = 66
=> 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 ... 2211
Shell pairs after pre-screening ... 2182
Total number of primitive shell pairs ... 7611
Primitive shell pairs kept ... 5927
la=0 lb=0: 732 shell pairs
la=1 lb=0: 820 shell pairs
la=1 lb=1: 249 shell pairs
la=2 lb=0: 228 shell pairs
la=2 lb=1: 132 shell pairs
la=2 lb=2: 21 shell pairs
Checking whether 4 symmetric matrices of dimension 134 fit in memory
:Max Core in MB = 4096.00
MB in use = 6.26
MB left = 4089.74
MB needed = 0.28
Data fit in memory = YES
Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.0 sec)
Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 235.383368125927 Eh
Diagonalization of the overlap matrix:
Smallest eigenvalue ... 1.021e-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 ... 68115
Total number of batches ... 1071
Average number of points per batch ... 63
Average number of grid points per atom ... 4257
Grids setup in 0.2 sec
Initializing property integral containers ... done ( 0.0 sec)
SHARK setup successfully completed in 0.3 seconds
Maximum memory used throughout the entire STARTUP-calculation: 18.1 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: 8.7 MB
************************************************************
* Program running with 10 parallel MPI-processes *
* working on a common directory *
************************************************************
----------------------------------------D-I-I-S--------------------------------------------
Iteration Energy (Eh) Delta-E RMSDP MaxDP DIISErr Damp Time(sec)
-------------------------------------------------------------------------------------------
*** Starting incremental Fock matrix formation ***
1 -234.1426069351479669 0.00e+00 1.24e-03 8.56e-03 2.93e-02 0.700 0.1
2 -234.1441604146393729 -1.55e-03 1.17e-03 7.87e-03 2.27e-02 0.700 0.1
***Turning on AO-DIIS***
3 -234.1453539952796632 -1.19e-03 9.22e-04 6.00e-03 1.65e-02 0.700 0.1
4 -234.1462000992076469 -8.46e-04 2.28e-03 1.44e-02 1.17e-02 0.000 0.1
*** Initializing SOSCF ***
---------------------------------------S-O-S-C-F--------------------------------------
Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec)
--------------------------------------------------------------------------------------
5 -234.1481796131104147 -1.98e-03 8.51e-05 3.88e-04 1.93e-04 0.1
*** Restarting incremental Fock matrix formation ***
6 -234.1481803867505391 -7.74e-07 6.70e-05 2.57e-04 6.17e-05 0.1
7 -234.1481805193961918 -1.33e-07 2.41e-05 1.42e-04 3.04e-05 0.1
8 -234.1481805437885555 -2.44e-08 1.82e-05 7.74e-05 1.75e-05 0.1
9 -234.1481805667141884 -2.29e-08 2.52e-06 2.16e-05 3.72e-06 0.1
10 -234.1481805655898256 1.12e-09 1.75e-06 1.67e-05 1.00e-05 0.1
**** Energy Check signals convergence ****
*****************************************************
* SUCCESS *
* SCF CONVERGED AFTER 10 CYCLES *
*****************************************************
**** ENERGY FILE WAS UPDATED (orca.en.tmp) ****
----------------
TOTAL SCF ENERGY
----------------
Total Energy : -234.14818056773885 Eh -6371.49591 eV
Components:
Nuclear Repulsion : 235.38336812592701 Eh 6405.10708 eV
Electronic Energy : -469.53154869366585 Eh -12776.60299 eV
One Electron Energy: -780.38800909175154 Eh -21235.43732 eV
Two Electron Energy: 310.85646039808569 Eh 8458.83433 eV
Virial components:
Potential Energy : -465.36399267836191 Eh -12663.19803 eV
Kinetic Energy : 231.21581211062306 Eh 6291.70211 eV
Virial Ratio : 2.01268238720504
DFT components:
N(Alpha) : 22.999996242721 electrons
N(Beta) : 22.999996242721 electrons
N(Total) : 45.999992485442 electrons
E(X) : -34.356443533215 Eh
E(C) : -1.507225502362 Eh
E(XC) : -35.863669035576 Eh
---------------
SCF CONVERGENCE
---------------
Last Energy change ... -1.1244e-09 Tolerance : 1.0000e-08
Last MAX-Density change ... 1.6657e-05 Tolerance : 1.0000e-07
Last RMS-Density change ... 1.7492e-06 Tolerance : 5.0000e-09
Last DIIS Error ... 1.9315e-04 Tolerance : 5.0000e-07
Last Orbital Gradient ... 1.0038e-05 Tolerance : 1.0000e-05
Last Orbital Rotation ... 1.6818e-05 Tolerance : 1.0000e-05
Total SCF time: 0 days 0 hours 0 min 1 sec
Finished LeanSCF after 1.2 sec
Maximum memory used throughout the entire LEANSCF-calculation: 8.9 MB
-------------------------------------------------------------------------------
DFT DISPERSION CORRECTION
DFTD4 V3.4.0
-------------------------------------------------------------------------------
------------------------- ----------------
Dispersion correction -0.013212696
------------------------- ----------------
------------------------- --------------------
FINAL SINGLE POINT ENERGY -234.161393263307
------------------------- --------------------
************************************************************
* 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 ( 0.3 sec)
Dispersion correction ... done ( 0.0 sec)
-------------------
DISPERSION GRADIENT
-------------------
1 C : -0.000179814 0.000306796 -0.000103211
2 C : -0.000360299 -0.000007350 -0.000039091
3 C : -0.000160587 -0.000275250 0.000096673
4 C : 0.000186746 -0.000268959 -0.000017114
5 C : 0.000345694 0.000028787 0.000076057
6 C : 0.000172041 0.000327907 -0.000037462
7 H : -0.000051751 0.000099399 -0.000037303
8 H : -0.000107958 -0.000004419 -0.000040433
9 H : -0.000111566 0.000009958 0.000013814
10 H : -0.000048035 -0.000079252 0.000058460
11 H : -0.000053302 -0.000100133 0.000011471
12 H : 0.000053864 -0.000077137 -0.000029544
13 H : 0.000061008 -0.000095432 0.000010608
14 H : 0.000098464 0.000015664 0.000050301
15 H : 0.000108342 0.000011675 0.000000807
16 H : 0.000047152 0.000107745 -0.000014033
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 ... 0.0009367998
RMS gradient ... 0.0001352154
MAX gradient ... 0.0003602993
------------------
CARTESIAN GRADIENT
------------------
1 C : -0.001691463 -0.000583591 -0.001455514
2 C : 0.000798769 -0.002268654 -0.001896648
3 C : 0.005351301 0.002031759 0.001271985
4 C : -0.003174203 0.004489514 -0.000728718
5 C : -0.001574650 -0.002296239 0.001083698
6 C : 0.001972738 0.001206683 0.000749017
7 H : 0.000091602 -0.000043631 -0.000581028
8 H : -0.001877883 0.000995997 0.000930537
9 H : 0.000752851 0.000777218 0.000553639
10 H : -0.001622705 -0.002128930 -0.000056822
11 H : 0.000308738 -0.000384773 0.000491852
12 H : 0.000643123 -0.000971177 0.000095228
13 H : -0.000376840 -0.000823088 -0.000787010
14 H : 0.000315132 0.000073350 0.000102297
15 H : 0.000244061 -0.000184231 0.000539969
16 H : -0.000160571 0.000109793 -0.000312483
Difference to translation invariance:
: -0.0000000000 -0.0000000000 0.0000000000
Difference to rotation invariance:
: 0.0000332682 0.0001734904 -0.0001486441
Norm of the Cartesian gradient ... 0.0106295109
RMS gradient ... 0.0015342377
MAX gradient ... 0.0053513011
-------
TIMINGS
-------
Total SCF gradient time .... 0.520 sec
Densities .... 0.000 sec ( 0.0%)
One electron gradient .... 0.019 sec ( 3.7%)
RI-J Coulomb gradient .... 0.115 sec ( 22.2%)
XC gradient .... 0.346 sec ( 66.5%)
Maximum memory used throughout the entire SCFGRAD-calculation: 28.5 MB
------------------------------------------------------------------------------
ORCA GEOMETRY RELAXATION STEP
------------------------------------------------------------------------------
Reading the OPT-File .... done
Getting information on internals .... done
Copying old internal coords+grads .... done
Making the new internal coordinates .... (2022 redundants) done
Validating the new internal coordinates .... (2022 redundants) done
Calculating the B-matrix .... done
Calculating the G,G- and P matrices .... done
Transforming gradient to internals .... done
Projecting the internal gradient .... done
Number of atoms .... 16
Number of internal coordinates .... 78
Current Energy .... -234.161393263 Eh
Current gradient norm .... 0.010629511 Eh/bohr
Maximum allowed component of the step .... 0.300
Current trust radius .... 0.700
Updating the Hessian (BFGS) .... done
Forming the augmented Hessian .... done
Diagonalizing the augmented Hessian .... done
Last element of RFO vector .... 0.934686519
Lowest eigenvalues of augmented Hessian:
-0.000994155 0.004100444 0.006151294 0.024526160 0.029174298
Length of the computed step .... 0.380312624
The final length of the internal step .... 0.380312624
Converting the step to Cartesian space:
Initial RMS(Int)= 0.0430619249
Transforming coordinates:
Iter 0: RMS(Cart)= 0.0671945220 RMS(Int)= 0.0429754153
Iter 5: RMS(Cart)= 0.0000000792 RMS(Int)= 0.0000000638
done
Storing new coordinates .... done
The predicted energy change is .... -0.000568973
Previously predicted energy change .... -0.001283258
Actually observed energy change .... -0.001250892
Ratio of predicted to observed change .... 0.974778495
New trust radius .... 0.700000000
.--------------------.
----------------------|Geometry convergence|-------------------------
Item value Tolerance Converged
---------------------------------------------------------------------
Energy change -0.0012508921 0.0000050000 NO
RMS gradient 0.0007320470 0.0001000000 NO
MAX gradient 0.0029869239 0.0003000000 NO
RMS step 0.0430619249 0.0020000000 NO
MAX step 0.1314309339 0.0040000000 NO
-------------------------------------------------------------------------
........................................................
Max(Bonds) 0.0093 Max(Angles) 1.99
Max(Dihed) 7.53 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) 1.5077 -0.000017 0.0050 1.5127
2. B(C 2,C 1) 1.5431 0.000422 -0.0093 1.5338
3. B(C 3,C 2) 1.5261 -0.002987 -0.0039 1.5222
4. B(C 4,C 3) 1.5297 -0.001561 -0.0005 1.5292
5. B(C 5,C 4) 1.5097 0.000489 0.0067 1.5164
6. B(C 5,C 0) 1.3511 0.001568 0.0012 1.3523
7. B(H 6,C 0) 1.1042 0.000126 0.0005 1.1047
8. B(H 7,C 1) 1.1141 -0.000144 0.0013 1.1154
9. B(H 8,C 1) 1.1140 -0.000026 -0.0000 1.1139
10. B(H 9,C 2) 1.1120 -0.000081 -0.0003 1.1117
11. B(H 10,C 2) 1.1105 0.000084 -0.0007 1.1098
12. B(H 11,C 3) 1.1128 0.000023 -0.0010 1.1119
13. B(H 12,C 3) 1.1108 0.000170 -0.0011 1.1098
14. B(H 13,C 4) 1.1162 0.000150 -0.0006 1.1157
15. B(H 14,C 4) 1.1115 0.000007 -0.0012 1.1103
16. B(H 15,C 5) 1.1034 0.000067 0.0005 1.1039
17. A(C 1,C 0,C 5) 123.91 -0.000365 0.05 123.97
18. A(C 1,C 0,H 6) 116.76 0.000240 0.01 116.77
19. A(C 5,C 0,H 6) 119.30 0.000119 0.02 119.32
20. A(C 0,C 1,H 8) 107.76 -0.000504 -0.21 107.54
21. A(C 0,C 1,C 2) 113.60 -0.000017 -0.56 113.04
22. A(C 2,C 1,H 8) 109.55 0.000077 1.64 111.19
23. A(C 0,C 1,H 7) 109.58 -0.000175 -1.35 108.23
24. A(H 7,C 1,H 8) 103.91 -0.000343 -0.29 103.62
25. A(C 2,C 1,H 7) 111.91 0.000883 0.89 112.80
26. A(C 3,C 2,H 9) 109.68 0.000475 0.24 109.92
27. A(C 1,C 2,H 9) 109.89 0.000891 -0.72 109.17
28. A(C 1,C 2,C 3) 112.03 -0.000336 -0.47 111.56
29. A(H 9,C 2,H 10) 104.83 -0.000610 -0.80 104.03
30. A(C 3,C 2,H 10) 110.25 -0.000574 1.46 111.71
31. A(C 1,C 2,H 10) 109.91 0.000150 0.36 110.27
32. A(C 2,C 3,C 4) 110.99 0.000655 -0.31 110.68
33. A(H 11,C 3,H 12) 105.73 -0.001096 -0.82 104.91
34. A(C 4,C 3,H 12) 111.06 0.000985 0.26 111.32
35. A(C 2,C 3,H 12) 110.11 -0.001394 1.30 111.40
36. A(C 4,C 3,H 11) 109.06 0.000162 -0.64 108.42
37. A(C 2,C 3,H 11) 109.76 0.000626 0.26 110.02
38. A(H 13,C 4,H 14) 104.85 -0.000843 0.23 105.08
39. A(C 3,C 4,H 14) 110.74 -0.000131 1.99 112.73
40. A(C 5,C 4,H 13) 110.25 0.000510 -1.80 108.44
41. A(C 3,C 4,H 13) 110.21 0.000058 0.28 110.50
42. A(C 5,C 4,H 14) 110.10 0.000511 -0.70 109.41
43. A(C 3,C 4,C 5) 110.55 -0.000125 0.12 110.66
44. A(C 4,C 5,H 15) 118.45 0.000716 0.07 118.52
45. A(C 0,C 5,H 15) 119.38 0.000142 -0.15 119.23
46. A(C 0,C 5,C 4) 122.13 -0.000864 0.08 122.21
47. D(H 7,C 1,C 0,C 5) -126.12 -0.001381 6.23 -119.88
48. D(H 7,C 1,C 0,H 6) 55.68 -0.001151 4.25 59.93
49. D(C 2,C 1,C 0,H 6) -178.33 -0.000132 3.93 -174.40
50. D(H 8,C 1,C 0,C 5) 121.43 -0.000632 7.53 128.96
51. D(C 2,C 1,C 0,C 5) -0.12 -0.000361 5.91 5.79
52. D(C 3,C 2,C 1,H 7) 93.45 0.000330 -6.26 87.19
53. D(C 3,C 2,C 1,C 0) -31.30 -0.000136 -4.72 -36.01
54. D(H 9,C 2,C 1,H 8) -29.65 0.001472 -5.92 -35.57
55. D(H 9,C 2,C 1,H 7) -144.35 0.001337 -6.90 -151.25
56. D(H 9,C 2,C 1,C 0) 90.90 0.000871 -5.35 85.54
57. D(C 3,C 2,C 1,H 8) -151.85 0.000465 -5.28 -157.13
58. D(C 4,C 3,C 2,H 10) -178.83 0.000866 1.96 -176.87
59. D(C 4,C 3,C 2,H 9) -63.89 0.000077 1.97 -61.92
60. D(H 11,C 3,C 2,C 1) -62.20 0.000283 1.78 -60.43
61. D(C 4,C 3,C 2,C 1) 58.43 0.001320 0.79 59.22
62. D(H 11,C 3,C 2,H 10) 60.54 -0.000171 2.94 63.49
63. D(H 11,C 3,C 2,H 9) 175.48 -0.000960 2.96 178.44
64. D(H 13,C 4,C 3,H 11) -169.48 0.000405 0.88 -168.60
65. D(H 13,C 4,C 3,C 2) 69.49 -0.000895 1.27 70.76
66. D(C 5,C 4,C 3,H 12) -175.48 -0.000862 1.65 -173.83
67. D(C 5,C 4,C 3,H 11) 68.40 -0.000193 2.87 71.27
68. D(H 13,C 4,C 3,H 12) -53.35 -0.000264 -0.35 -53.70
69. D(C 5,C 4,C 3,C 2) -52.64 -0.001493 3.27 -49.37
70. D(C 0,C 5,C 4,H 14) 144.49 0.000222 -0.50 143.99
71. D(C 0,C 5,C 4,H 13) -100.30 -0.000208 -1.83 -102.13
72. D(C 0,C 5,C 4,C 3) 21.81 0.000125 -2.63 19.18
73. D(H 15,C 5,C 0,H 6) 0.89 -0.000191 0.41 1.30
74. D(H 15,C 5,C 0,C 1) -177.27 0.000042 -1.61 -178.89
75. D(C 4,C 5,C 0,H 6) -176.90 -0.000014 -0.21 -177.11
76. D(H 15,C 5,C 4,C 3) -156.01 0.000312 -3.23 -159.23
77. D(C 4,C 5,C 0,C 1) 4.93 0.000219 -2.24 2.69
78. D(H 15,C 5,C 4,H 13) 81.88 -0.000021 -2.43 79.46
----------------------------------------------------------------------------
Geometry step timings:
Preparation and reading OPT file: 0.000 s ( 0.360 %)
Internal coordinates : 0.000 s ( 0.487 %)
B/P matrices and projection : 0.000 s ( 9.420 %)
Hessian update/contruction : 0.000 s ( 3.747 %)
Making the step : 0.000 s ( 8.933 %)
Converting the step to Cartesian: 0.000 s ( 0.995 %)
Storing new data : 0.000 s ( 0.423 %)
Checking convergence : 0.000 s ( 0.550 %)
Final printing : 0.004 s (75.085 %)
Total time : 0.005 s
Time for energy+gradient : 4.196 s
Time for complete geometry iter : 4.833 s
*************************************************************
* GEOMETRY OPTIMIZATION CYCLE 13 *
*************************************************************
---------------------------------
CARTESIAN COORDINATES (ANGSTROEM)
---------------------------------
C -0.686113 1.331417 -0.395430
C -1.488814 0.063471 -0.216690
C -0.677146 -1.081991 0.401106
C 0.767466 -1.083552 -0.082976
C 1.473535 0.228749 0.265230
C 0.640162 1.423835 -0.155186
H -1.235927 2.223171 -0.745925
H -1.937271 -0.208201 -1.201155
H -2.373469 0.314429 0.412023
H -0.703638 -0.987359 1.508504
H -1.175852 -2.053277 0.202378
H 0.794766 -1.209109 -1.187392
H 1.322835 -1.956562 0.318354
H 1.652627 0.294400 1.364479
H 2.481268 0.305068 -0.194610
H 1.145572 2.395511 -0.292710
----------------------------
CARTESIAN COORDINATES (A.U.)
----------------------------
NO LB ZA FRAG MASS X Y Z
0 C 6.0000 0 12.011 -1.296566 2.516013 -0.747254
1 C 6.0000 0 12.011 -2.813451 0.119942 -0.409484
2 C 6.0000 0 12.011 -1.279621 -2.044667 0.757981
3 C 6.0000 0 12.011 1.450301 -2.047616 -0.156802
4 C 6.0000 0 12.011 2.784578 0.432272 0.501212
5 C 6.0000 0 12.011 1.209731 2.690659 -0.293259
6 H 1.0000 0 1.008 -2.335563 4.201184 -1.409594
7 H 1.0000 0 1.008 -3.660912 -0.393442 -2.269854
8 H 1.0000 0 1.008 -4.485207 0.594185 0.778610
9 H 1.0000 0 1.008 -1.329684 -1.865838 2.850659
10 H 1.0000 0 1.008 -2.222039 -3.880132 0.382440
11 H 1.0000 0 1.008 1.501891 -2.284885 -2.243845
12 H 1.0000 0 1.008 2.499796 -3.697366 0.601602
13 H 1.0000 0 1.008 3.123013 0.556336 2.578491
14 H 1.0000 0 1.008 4.688916 0.576496 -0.367760
15 H 1.0000 0 1.008 2.164817 4.526860 -0.553142
--------------------------------
INTERNAL COORDINATES (ANGSTROEM)
--------------------------------
C 0 0 0 0.000000000000 0.00000000 0.00000000
C 1 0 0 1.511279012549 0.00000000 0.00000000
C 2 1 0 1.533805535311 113.14951481 0.00000000
C 3 2 1 1.523562718773 111.99654024 323.75559254
C 4 3 2 1.530330889391 111.36458584 59.28417043
C 1 2 3 1.351023545630 123.90180606 5.76310333
H 1 2 3 1.104702245173 116.77161407 185.64390896
H 2 1 3 1.115388172118 108.27110576 234.28998903
H 2 1 3 1.113945548911 107.43058499 123.08934321
H 3 2 1 1.111749068170 108.96746562 85.46653019
H 3 2 1 1.109773171437 110.10161207 198.94834927
H 4 3 2 1.111865438916 109.81587113 299.51436495
H 4 3 2 1.109796016918 111.12472062 183.83649279
H 5 4 3 1.115675982954 110.40840673 70.73747209
H 5 4 3 1.110316405629 112.54845485 187.66821056
H 6 1 2 1.103859345463 119.17837767 181.20528121
---------------------------
INTERNAL COORDINATES (A.U.)
---------------------------
C 0 0 0 0.000000000000 0.00000000 0.00000000
C 1 0 0 2.855903445661 0.00000000 0.00000000
C 2 1 0 2.898472404429 113.14951481 0.00000000
C 3 2 1 2.879116286334 111.99654024 323.75559254
C 4 3 2 2.891906275230 111.36458584 59.28417043
C 1 2 3 2.553064501720 123.90180606 5.76310333
H 1 2 3 2.087584702904 116.77161407 185.64390896
H 2 1 3 2.107778178319 108.27110576 234.28998903
H 2 1 3 2.105052015543 107.43058499 123.08934321
H 3 2 1 2.100901268484 108.96746562 85.46653019
H 3 2 1 2.097167364789 110.10161207 198.94834927
H 4 3 2 2.101121177323 109.81587113 299.51436495
H 4 3 2 2.097210536492 111.12472062 183.83649279
H 5 4 3 2.108322061977 110.40840673 70.73747209
H 5 4 3 2.098193928638 112.54845485 187.66821056
H 6 1 2 2.085991853294 119.17837767 181.20528121
************************************************************
* 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 ... 16
Number of basis functions ... 134
Number of shells ... 66
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 ... 404
# of shells in Aux-J ... 140
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 = 66
=> 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 ... 2211
Shell pairs after pre-screening ... 2181
Total number of primitive shell pairs ... 7611
Primitive shell pairs kept ... 5921
la=0 lb=0: 732 shell pairs
la=1 lb=0: 818 shell pairs
la=1 lb=1: 250 shell pairs
la=2 lb=0: 228 shell pairs
la=2 lb=1: 132 shell pairs
la=2 lb=2: 21 shell pairs
Checking whether 4 symmetric matrices of dimension 134 fit in memory
:Max Core in MB = 4096.00
MB in use = 6.25
MB left = 4089.75
MB needed = 0.28
Data fit in memory = YES
Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.0 sec)
Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 235.351224932966 Eh
Diagonalization of the overlap matrix:
Smallest eigenvalue ... 1.073e-03
Time for diagonalization ... 0.002 sec
Threshold for overlap eigenvalues ... 1.000e-07
Number of eigenvalues below threshold ... 0
Time for construction of square roots ... 0.000 sec
Total time needed ... 0.002 sec
-------------------
DFT GRID GENERATION
-------------------
General Integration Accuracy IntAcc ... 4.388
Radial Grid Type RadialGrid ... OptM3 with GC (2021)
Angular Grid (max. ang.) AngularGrid ... 4 (Lebedev-302)
Angular grid pruning method GridPruning ... 4 (adaptive)
Weight generation scheme WeightScheme... mBecke (2022)
Basis function cutoff BFCut ... 1.0000e-11
Integration weight cutoff WCut ... 1.0000e-14
Partially contracted basis set ... off
Rotationally invariant grid construction ... off
Angular grids for H and He will be reduced by one unit
Total number of grid points ... 68089
Total number of batches ... 1071
Average number of points per batch ... 63
Average number of grid points per atom ... 4256
Grids setup in 0.2 sec
Initializing property integral containers ... done ( 0.0 sec)
SHARK setup successfully completed in 0.3 seconds
Maximum memory used throughout the entire STARTUP-calculation: 18.1 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: 8.7 MB
************************************************************
* Program running with 10 parallel MPI-processes *
* working on a common directory *
************************************************************
----------------------------------------D-I-I-S--------------------------------------------
Iteration Energy (Eh) Delta-E RMSDP MaxDP DIISErr Damp Time(sec)
-------------------------------------------------------------------------------------------
*** Starting incremental Fock matrix formation ***
1 -234.1451503146729181 0.00e+00 9.99e-04 6.30e-03 2.42e-02 0.700 0.1
2 -234.1460994892566134 -9.49e-04 9.44e-04 5.79e-03 1.87e-02 0.700 0.1
***Turning on AO-DIIS***
3 -234.1468352482469584 -7.36e-04 7.47e-04 4.40e-03 1.36e-02 0.700 0.1
4 -234.1473587051376342 -5.23e-04 1.85e-03 1.06e-02 9.64e-03 0.000 0.1
*** Initializing SOSCF ***
---------------------------------------S-O-S-C-F--------------------------------------
Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec)
--------------------------------------------------------------------------------------
5 -234.1485867256876929 -1.23e-03 8.30e-05 2.80e-04 1.87e-04 0.1
*** Restarting incremental Fock matrix formation ***
6 -234.1485877186695745 -9.93e-07 8.06e-05 3.63e-04 1.27e-04 0.1
7 -234.1485879145997444 -1.96e-07 3.24e-05 1.84e-04 4.72e-05 0.1
8 -234.1485879991479635 -8.45e-08 2.19e-05 9.36e-05 3.41e-05 0.1
9 -234.1485880288251167 -2.97e-08 4.47e-06 4.09e-05 6.86e-06 0.1
10 -234.1485880284124903 4.13e-10 3.46e-06 3.24e-05 1.79e-05 0.1
**** Energy Check signals convergence ****
*****************************************************
* SUCCESS *
* SCF CONVERGED AFTER 10 CYCLES *
*****************************************************
**** ENERGY FILE WAS UPDATED (orca.en.tmp) ****
----------------
TOTAL SCF ENERGY
----------------
Total Energy : -234.14858803220145 Eh -6371.50700 eV
Components:
Nuclear Repulsion : 235.35122493296578 Eh 6404.23242 eV
Electronic Energy : -469.49981296516722 Eh -12775.73942 eV
One Electron Energy: -780.31863692966147 Eh -21233.54960 eV
Two Electron Energy: 310.81882396449424 Eh 8457.81019 eV
Virial components:
Potential Energy : -465.36295136001564 Eh -12663.16969 eV
Kinetic Energy : 231.21436332781420 Eh 6291.66269 eV
Virial Ratio : 2.01269049492495
DFT components:
N(Alpha) : 23.000004488165 electrons
N(Beta) : 23.000004488165 electrons
N(Total) : 46.000008976330 electrons
E(X) : -34.356578115125 Eh
E(C) : -1.507222921845 Eh
E(XC) : -35.863801036970 Eh
---------------
SCF CONVERGENCE
---------------
Last Energy change ... -4.1263e-10 Tolerance : 1.0000e-08
Last MAX-Density change ... 3.2422e-05 Tolerance : 1.0000e-07
Last RMS-Density change ... 3.4594e-06 Tolerance : 5.0000e-09
Last DIIS Error ... 1.8708e-04 Tolerance : 5.0000e-07
Last Orbital Gradient ... 1.7894e-05 Tolerance : 1.0000e-05
Last Orbital Rotation ... 3.1386e-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: 9.0 MB
-------------------------------------------------------------------------------
DFT DISPERSION CORRECTION
DFTD4 V3.4.0
-------------------------------------------------------------------------------
------------------------- ----------------
Dispersion correction -0.013209509
------------------------- ----------------
------------------------- --------------------
FINAL SINGLE POINT ENERGY -234.161797541186
------------------------- --------------------
************************************************************
* 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 ( 0.3 sec)
Dispersion correction ... done ( 0.0 sec)
-------------------
DISPERSION GRADIENT
-------------------
1 C : -0.000182657 0.000307117 -0.000095157
2 C : -0.000358291 -0.000010284 -0.000046743
3 C : -0.000161210 -0.000271289 0.000099968
4 C : 0.000183846 -0.000270894 -0.000016481
5 C : 0.000348313 0.000027303 0.000069974
6 C : 0.000171910 0.000328742 -0.000032235
7 H : -0.000052191 0.000100202 -0.000033639
8 H : -0.000105985 -0.000004530 -0.000042919
9 H : -0.000110663 0.000008874 0.000010638
10 H : -0.000048038 -0.000076065 0.000057337
11 H : -0.000054443 -0.000099736 0.000014570
12 H : 0.000053329 -0.000078289 -0.000029328
13 H : 0.000061210 -0.000096354 0.000010896
14 H : 0.000099081 0.000015374 0.000047384
15 H : 0.000108965 0.000011822 -0.000002113
16 H : 0.000046824 0.000108007 -0.000012152
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 ... 0.0009355761
RMS gradient ... 0.0001350388
MAX gradient ... 0.0003582907
------------------
CARTESIAN GRADIENT
------------------
1 C : -0.002105562 0.000641886 -0.000029550
2 C : 0.001744362 -0.008825848 0.001558041
3 C : 0.007028852 0.002205049 -0.002952043
4 C : -0.006339274 0.003186929 0.003598115
5 C : 0.002878636 -0.008379766 -0.002026924
6 C : 0.002023202 0.003506269 0.000887396
7 H : -0.000065754 0.000162763 -0.000872452
8 H : -0.002029054 0.002761854 0.000270375
9 H : -0.000068682 0.002562202 -0.000855766
10 H : -0.002446673 -0.002006157 -0.000785398
11 H : -0.000923418 0.000511919 0.002363113
12 H : 0.001728770 -0.000250788 0.001164084
13 H : 0.000035790 -0.000570002 -0.002339091
14 H : -0.000896795 0.001344135 -0.000425552
15 H : -0.000062531 0.002547860 0.001165232
16 H : -0.000501868 0.000601695 -0.000719580
Difference to translation invariance:
: 0.0000000000 0.0000000000 -0.0000000000
Difference to rotation invariance:
: 0.0000076491 0.0002404749 -0.0000493363
Norm of the Cartesian gradient ... 0.0193259708
RMS gradient ... 0.0027894636
MAX gradient ... 0.0088258481
-------
TIMINGS
-------
Total SCF gradient time .... 0.420 sec
Densities .... 0.000 sec ( 0.1%)
One electron gradient .... 0.018 sec ( 4.3%)
RI-J Coulomb gradient .... 0.111 sec ( 26.4%)
XC gradient .... 0.259 sec ( 61.8%)
Maximum memory used throughout the entire SCFGRAD-calculation: 28.5 MB
------------------------------------------------------------------------------
ORCA GEOMETRY RELAXATION STEP
------------------------------------------------------------------------------
Reading the OPT-File .... done
Getting information on internals .... done
Copying old internal coords+grads .... done
Making the new internal coordinates .... (2022 redundants) done
Validating the new internal coordinates .... (2022 redundants) done
Calculating the B-matrix .... done
Calculating the G,G- and P matrices .... done
Transforming gradient to internals .... done
Projecting the internal gradient .... done
Number of atoms .... 16
Number of internal coordinates .... 78
Current Energy .... -234.161797541 Eh
Current gradient norm .... 0.019325971 Eh/bohr
Maximum allowed component of the step .... 0.300
Current trust radius .... 0.700
Updating the Hessian (BFGS) .... done
Forming the augmented Hessian .... done
Diagonalizing the augmented Hessian .... done
Last element of RFO vector .... 0.952111887
Lowest eigenvalues of augmented Hessian:
-0.001188533 0.002830258 0.009247638 0.025190174 0.029522357
Length of the computed step .... 0.321128040
The final length of the internal step .... 0.321128040
Converting the step to Cartesian space:
Initial RMS(Int)= 0.0363605904
Transforming coordinates:
Iter 0: RMS(Cart)= 0.0472588356 RMS(Int)= 0.7018468539
Iter 5: RMS(Cart)= 0.0000000170 RMS(Int)= 0.0000000150
done
Storing new coordinates .... done
The predicted energy change is .... -0.000655549
Previously predicted energy change .... -0.000568973
Actually observed energy change .... -0.000404278
Ratio of predicted to observed change .... 0.710539155
New trust radius .... 0.700000000
.--------------------.
----------------------|Geometry convergence|-------------------------
Item value Tolerance Converged
---------------------------------------------------------------------
Energy change -0.0004042779 0.0000050000 NO
RMS gradient 0.0012123956 0.0001000000 NO
MAX gradient 0.0030509799 0.0003000000 NO
RMS step 0.0363605904 0.0020000000 NO
MAX step 0.1120959787 0.0040000000 NO
-------------------------------------------------------------------------
........................................................
Max(Bonds) 0.0122 Max(Angles) 1.70
Max(Dihed) 6.42 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) 1.5113 0.001086 -0.0035 1.5077
2. B(C 2,C 1) 1.5338 -0.001238 0.0041 1.5379
3. B(C 3,C 2) 1.5236 -0.002949 0.0122 1.5358
4. B(C 4,C 3) 1.5303 -0.000504 0.0063 1.5366
5. B(C 5,C 4) 1.5164 0.002834 -0.0051 1.5113
6. B(C 5,C 0) 1.3510 0.001791 -0.0024 1.3486
7. B(H 6,C 0) 1.1047 0.000441 -0.0005 1.1042
8. B(H 7,C 1) 1.1154 -0.000091 0.0002 1.1155
9. B(H 8,C 1) 1.1139 0.000145 -0.0003 1.1136
10. B(H 9,C 2) 1.1117 -0.000897 0.0009 1.1126
11. B(H 10,C 2) 1.1098 -0.000455 -0.0003 1.1095
12. B(H 11,C 3) 1.1119 -0.001088 0.0010 1.1128
13. B(H 12,C 3) 1.1098 -0.000379 -0.0005 1.1092
14. B(H 13,C 4) 1.1157 -0.000480 -0.0000 1.1157
15. B(H 14,C 4) 1.1103 -0.000367 0.0004 1.1107
16. B(H 15,C 5) 1.1039 0.000389 -0.0002 1.1036
17. A(C 1,C 0,C 5) 123.90 0.000036 -0.09 123.82
18. A(C 1,C 0,H 6) 116.77 -0.000011 -0.02 116.75
19. A(C 5,C 0,H 6) 119.33 -0.000025 0.02 119.35
20. A(C 0,C 1,H 8) 107.43 -0.001926 1.15 108.58
21. A(C 0,C 1,C 2) 113.15 0.000281 -0.12 113.02
22. A(C 2,C 1,H 8) 111.17 0.002090 -0.76 110.41
23. A(C 0,C 1,H 7) 108.27 -0.001882 0.76 109.04
24. A(H 7,C 1,H 8) 103.52 -0.001215 0.44 103.95
25. A(C 2,C 1,H 7) 112.73 0.002281 -1.60 111.13
26. A(C 3,C 2,H 9) 109.83 0.000818 -0.93 108.90
27. A(C 1,C 2,H 9) 108.97 -0.000473 -0.43 108.54
28. A(C 1,C 2,C 3) 112.00 0.000397 -0.33 111.67
29. A(H 9,C 2,H 10) 104.01 -0.002419 1.65 105.67
30. A(C 3,C 2,H 10) 111.61 0.002363 -0.18 111.43
31. A(C 1,C 2,H 10) 110.10 -0.000928 0.26 110.37
32. A(C 2,C 3,C 4) 111.36 0.001336 -0.43 110.94
33. A(H 11,C 3,H 12) 104.96 -0.001972 1.70 106.66
34. A(C 4,C 3,H 12) 111.19 0.001308 -0.18 111.01
35. A(C 2,C 3,H 12) 111.12 -0.000649 0.22 111.34
36. A(C 4,C 3,H 11) 108.15 -0.000969 -0.23 107.92
37. A(C 2,C 3,H 11) 109.82 0.000744 -1.06 108.75
38. A(H 13,C 4,H 14) 104.97 -0.000486 0.49 105.46
39. A(C 3,C 4,H 14) 112.55 0.003051 -1.22 111.33
40. A(C 5,C 4,H 13) 108.36 -0.001063 0.59 108.95
41. A(C 3,C 4,H 13) 110.41 0.000442 -0.62 109.79
42. A(C 5,C 4,H 14) 109.26 -0.002063 0.53 109.79
43. A(C 3,C 4,C 5) 111.05 -0.000059 -0.09 110.96
44. A(C 4,C 5,H 15) 118.47 0.001677 -0.39 118.08
45. A(C 0,C 5,H 15) 119.18 -0.000167 0.04 119.21
46. A(C 0,C 5,C 4) 122.34 -0.001525 0.38 122.71
47. D(H 7,C 1,C 0,C 5) -119.95 -0.001733 4.38 -115.56
48. D(H 7,C 1,C 0,H 6) 59.93 -0.001786 4.06 63.99
49. D(C 2,C 1,C 0,H 6) -174.36 -0.000055 2.52 -171.84
50. D(H 8,C 1,C 0,C 5) 128.85 0.001457 2.58 131.44
51. D(C 2,C 1,C 0,C 5) 5.76 -0.000002 2.84 8.60
52. D(C 3,C 2,C 1,H 7) 87.04 -0.000420 -4.26 82.78
53. D(C 3,C 2,C 1,C 0) -36.24 0.000087 -3.86 -40.11
54. D(H 9,C 2,C 1,H 8) -35.53 0.001825 -6.42 -41.95
55. D(H 9,C 2,C 1,H 7) -151.25 0.000546 -5.97 -157.22
56. D(H 9,C 2,C 1,C 0) 85.47 0.001053 -5.58 79.89
57. D(C 3,C 2,C 1,H 8) -157.24 0.000859 -4.70 -161.94
58. D(C 4,C 3,C 2,H 10) -176.75 0.001047 2.60 -174.15
59. D(C 4,C 3,C 2,H 9) -61.93 -0.000044 3.98 -57.95
60. D(H 11,C 3,C 2,C 1) -60.49 0.000055 3.75 -56.74
61. D(C 4,C 3,C 2,C 1) 59.28 0.000186 2.54 61.82
62. D(H 11,C 3,C 2,H 10) 63.48 0.000916 3.81 67.29
63. D(H 11,C 3,C 2,H 9) 178.30 -0.000175 5.19 183.49
64. D(H 13,C 4,C 3,H 11) -168.51 0.000265 -2.13 -170.64
65. D(H 13,C 4,C 3,C 2) 70.74 -0.000846 -0.40 70.34
66. D(C 5,C 4,C 3,H 12) -174.00 -0.000877 -0.49 -174.49
67. D(C 5,C 4,C 3,H 11) 71.27 0.001345 -2.35 68.92
68. D(H 13,C 4,C 3,H 12) -53.78 -0.001957 -0.26 -54.04
69. D(C 5,C 4,C 3,C 2) -49.48 0.000234 -0.63 -50.11
70. D(C 0,C 5,C 4,H 14) 144.04 0.001573 -1.33 142.71
71. D(C 0,C 5,C 4,H 13) -102.12 -0.000628 0.34 -101.78
72. D(C 0,C 5,C 4,C 3) 19.31 -0.000811 -0.08 19.23
73. D(H 15,C 5,C 0,H 6) 1.33 -0.000493 0.25 1.58
74. D(H 15,C 5,C 0,C 1) -178.79 -0.000547 -0.07 -178.87
75. D(C 4,C 5,C 0,H 6) -177.09 0.000110 -0.44 -177.53
76. D(H 15,C 5,C 4,C 3) -159.12 -0.000185 -0.79 -159.90
77. D(C 4,C 5,C 0,C 1) 2.79 0.000056 -0.77 2.02
78. D(H 15,C 5,C 4,H 13) 79.45 -0.000002 -0.37 79.08
----------------------------------------------------------------------------
Geometry step timings:
Preparation and reading OPT file: 0.000 s ( 0.303 %)
Internal coordinates : 0.000 s ( 0.384 %)
B/P matrices and projection : 0.000 s ( 8.839 %)
Hessian update/contruction : 0.000 s ( 3.904 %)
Making the step : 0.000 s ( 8.414 %)
Converting the step to Cartesian: 0.000 s ( 0.951 %)
Storing new data : 0.000 s ( 0.566 %)
Checking convergence : 0.000 s ( 0.748 %)
Final printing : 0.004 s (75.870 %)
Total time : 0.005 s
Time for energy+gradient : 4.122 s
Time for complete geometry iter : 4.763 s
*************************************************************
* GEOMETRY OPTIMIZATION CYCLE 14 *
*************************************************************
---------------------------------
CARTESIAN COORDINATES (ANGSTROEM)
---------------------------------
C -0.688530 1.332589 -0.383902
C -1.486999 0.061820 -0.234394
C -0.680755 -1.070725 0.420675
C 0.763974 -1.087429 -0.094805
C 1.474067 0.227012 0.263685
C 0.637138 1.419191 -0.143434
H -1.238620 2.229842 -0.717921
H -1.875658 -0.243251 -1.234547
H -2.403900 0.281704 0.358136
H -0.669570 -0.910988 1.521712
H -1.181640 -2.048206 0.263819
H 0.749249 -1.181394 -1.203556
H 1.324899 -1.963300 0.290740
H 1.656323 0.271232 1.363463
H 2.477056 0.288782 -0.209537
H 1.142966 2.393122 -0.260136
----------------------------
CARTESIAN COORDINATES (A.U.)
----------------------------
NO LB ZA FRAG MASS X Y Z
0 C 6.0000 0 12.011 -1.301132 2.518227 -0.725470
1 C 6.0000 0 12.011 -2.810021 0.116822 -0.442940
2 C 6.0000 0 12.011 -1.286440 -2.023376 0.794961
3 C 6.0000 0 12.011 1.443701 -2.054944 -0.179155
4 C 6.0000 0 12.011 2.785583 0.428991 0.498293
5 C 6.0000 0 12.011 1.204016 2.681881 -0.271051
6 H 1.0000 0 1.008 -2.340652 4.213791 -1.356673
7 H 1.0000 0 1.008 -3.544481 -0.459678 -2.332956
8 H 1.0000 0 1.008 -4.542712 0.532343 0.676780
9 H 1.0000 0 1.008 -1.265305 -1.721518 2.875619
10 H 1.0000 0 1.008 -2.232975 -3.870549 0.498545
11 H 1.0000 0 1.008 1.415875 -2.232511 -2.274391
12 H 1.0000 0 1.008 2.503696 -3.710100 0.549418
13 H 1.0000 0 1.008 3.129997 0.512554 2.576572
14 H 1.0000 0 1.008 4.680958 0.545720 -0.395967
15 H 1.0000 0 1.008 2.159893 4.522345 -0.491586
--------------------------------
INTERNAL COORDINATES (ANGSTROEM)
--------------------------------
C 0 0 0 0.000000000000 0.00000000 0.00000000
C 1 0 0 1.508230859564 0.00000000 0.00000000
C 2 1 0 1.536815612067 112.67047422 0.00000000
C 3 2 1 1.534027406521 111.03097013 320.13211198
C 4 3 2 1.536393466964 110.33779671 61.82188883
C 1 2 3 1.350081315068 123.79512907 8.61634297
H 1 2 3 1.104188269466 116.80124651 188.12632161
H 2 1 3 1.115540673084 109.02553317 235.90073843
H 2 1 3 1.113618864610 108.80028244 122.93162807
H 3 2 1 1.112619384013 108.74070612 79.98094349
H 3 2 1 1.109486313891 110.61928003 195.66036197
H 4 3 2 1.112823027747 108.86010351 303.33714296
H 4 3 2 1.109247993324 111.59523239 185.90997963
H 5 4 3 1.115654227939 109.84182285 70.40483825
H 5 4 3 1.110739149558 111.43928359 187.17265501
H 6 1 2 1.103641090981 119.19680296 181.06792152
---------------------------
INTERNAL COORDINATES (A.U.)
---------------------------
C 0 0 0 0.000000000000 0.00000000 0.00000000
C 1 0 0 2.850143271304 0.00000000 0.00000000
C 2 1 0 2.904160625141 112.67047422 0.00000000
C 3 2 1 2.898891680254 111.03097013 320.13211198
C 4 3 2 2.903362886508 110.33779671 61.82188883
C 1 2 3 2.551283944002 123.79512907 8.61634297
H 1 2 3 2.086613429580 116.80124651 188.12632161
H 2 1 3 2.108066363379 109.02553317 235.90073843
H 2 1 3 2.104434671681 108.80028244 122.93162807
H 3 2 1 2.102545927077 108.74070612 79.98094349
H 3 2 1 2.096625282588 110.61928003 195.66036197
H 4 3 2 2.102930757963 108.86010351 303.33714296
H 4 3 2 2.096174921985 111.59523239 185.90997963
H 5 4 3 2.108280950957 109.84182285 70.40483825
H 5 4 3 2.098992798890 111.43928359 187.17265501
H 6 1 2 2.085579412095 119.19680296 181.06792152
************************************************************
* 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 ... 16
Number of basis functions ... 134
Number of shells ... 66
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 ... 404
# of shells in Aux-J ... 140
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 = 66
=> 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 ... 2211
Shell pairs after pre-screening ... 2181
Total number of primitive shell pairs ... 7611
Primitive shell pairs kept ... 5925
la=0 lb=0: 732 shell pairs
la=1 lb=0: 818 shell pairs
la=1 lb=1: 250 shell pairs
la=2 lb=0: 228 shell pairs
la=2 lb=1: 132 shell pairs
la=2 lb=2: 21 shell pairs
Checking whether 4 symmetric matrices of dimension 134 fit in memory
:Max Core in MB = 4096.00
MB in use = 6.25
MB left = 4089.75
MB needed = 0.28
Data fit in memory = YES
Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.0 sec)
Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 235.462778872234 Eh
Diagonalization of the overlap matrix:
Smallest eigenvalue ... 1.097e-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 ... 68087
Total number of batches ... 1072
Average number of points per batch ... 63
Average number of grid points per atom ... 4255
Grids setup in 0.2 sec
Initializing property integral containers ... done ( 0.0 sec)
SHARK setup successfully completed in 0.3 seconds
Maximum memory used throughout the entire STARTUP-calculation: 18.1 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: 8.7 MB
************************************************************
* Program running with 10 parallel MPI-processes *
* working on a common directory *
************************************************************
----------------------------------------D-I-I-S--------------------------------------------
Iteration Energy (Eh) Delta-E RMSDP MaxDP DIISErr Damp Time(sec)
-------------------------------------------------------------------------------------------
*** Starting incremental Fock matrix formation ***
1 -234.1477074364450743 0.00e+00 7.01e-04 4.46e-03 1.45e-02 0.700 0.1
2 -234.1481324821821488 -4.25e-04 6.42e-04 4.05e-03 1.12e-02 0.700 0.1
***Turning on AO-DIIS***
3 -234.1484575190036423 -3.25e-04 4.92e-04 3.07e-03 8.16e-03 0.700 0.1
4 -234.1486874985118050 -2.30e-04 1.22e-03 7.36e-03 5.80e-03 0.000 0.1
*** Initializing SOSCF ***
---------------------------------------S-O-S-C-F--------------------------------------
Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec)
--------------------------------------------------------------------------------------
5 -234.1492273768309076 -5.40e-04 5.70e-05 2.37e-04 1.41e-04 0.1
*** Restarting incremental Fock matrix formation ***
6 -234.1492276783244790 -3.01e-07 5.16e-05 2.77e-04 5.47e-05 0.1
7 -234.1492276458969002 3.24e-08 2.53e-05 1.56e-04 7.05e-05 0.1
8 -234.1492278052568565 -1.59e-07 6.41e-06 3.10e-05 6.38e-06 0.1
9 -234.1492278065190078 -1.26e-09 2.47e-06 2.34e-05 8.52e-06 0.1
**** Energy Check signals convergence ****
*****************************************************
* SUCCESS *
* SCF CONVERGED AFTER 9 CYCLES *
*****************************************************
**** ENERGY FILE WAS UPDATED (orca.en.tmp) ****
----------------
TOTAL SCF ENERGY
----------------
Total Energy : -234.14922780683995 Eh -6371.52441 eV
Components:
Nuclear Repulsion : 235.46277887223422 Eh 6407.26795 eV
Electronic Energy : -469.61200667907417 Eh -12778.79236 eV
One Electron Energy: -780.54379365214470 Eh -21239.67643 eV
Two Electron Energy: 310.93178697307053 Eh 8460.88407 eV
Virial components:
Potential Energy : -465.35039943614754 Eh -12662.82813 eV
Kinetic Energy : 231.20117162930759 Eh 6291.30372 eV
Virial Ratio : 2.01275104341711
DFT components:
N(Alpha) : 23.000010554113 electrons
N(Beta) : 23.000010554113 electrons
N(Total) : 46.000021108226 electrons
E(X) : -34.353161210353 Eh
E(C) : -1.507012716099 Eh
E(XC) : -35.860173926452 Eh
---------------
SCF CONVERGENCE
---------------
Last Energy change ... 1.2622e-09 Tolerance : 1.0000e-08
Last MAX-Density change ... 2.3417e-05 Tolerance : 1.0000e-07
Last RMS-Density change ... 2.4735e-06 Tolerance : 5.0000e-09
Last DIIS Error ... 1.4110e-04 Tolerance : 5.0000e-07
Last Orbital Gradient ... 8.5230e-06 Tolerance : 1.0000e-05
Last Orbital Rotation ... 1.9491e-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: 9.0 MB
-------------------------------------------------------------------------------
DFT DISPERSION CORRECTION
DFTD4 V3.4.0
-------------------------------------------------------------------------------
------------------------- ----------------
Dispersion correction -0.013238483
------------------------- ----------------
------------------------- --------------------
FINAL SINGLE POINT ENERGY -234.162466289542
------------------------- --------------------
************************************************************
* 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 ( 0.3 sec)
Dispersion correction ... done ( 0.0 sec)
-------------------
DISPERSION GRADIENT
-------------------
1 C : -0.000181960 0.000305416 -0.000092798
2 C : -0.000355243 -0.000013050 -0.000052361
3 C : -0.000160488 -0.000265998 0.000103787
4 C : 0.000181203 -0.000269290 -0.000019814
5 C : 0.000347199 0.000025353 0.000070222
6 C : 0.000170335 0.000326381 -0.000029447
7 H : -0.000052579 0.000101307 -0.000032568
8 H : -0.000104542 -0.000005935 -0.000043447
9 H : -0.000110971 0.000007705 0.000008855
10 H : -0.000046287 -0.000072739 0.000054869
11 H : -0.000055225 -0.000099680 0.000017553
12 H : 0.000050995 -0.000076375 -0.000027515
13 H : 0.000061894 -0.000097018 0.000009477
14 H : 0.000099005 0.000014159 0.000046704
15 H : 0.000109472 0.000011073 -0.000002714
16 H : 0.000047192 0.000108693 -0.000010803
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 ... 0.0009293947
RMS gradient ... 0.0001341466
MAX gradient ... 0.0003552432
------------------
CARTESIAN GRADIENT
------------------
1 C : -0.000669633 0.000059052 0.000688587
2 C : 0.000978519 -0.002053235 -0.000289734
3 C : 0.000563844 -0.000454960 -0.001042553
4 C : -0.000482110 -0.001421618 0.001216992
5 C : 0.003276094 -0.001516307 0.000093806
6 C : 0.000607904 0.001140657 0.000004178
7 H : -0.000234043 -0.000200122 -0.000589628
8 H : -0.001085772 0.000916906 0.000309823
9 H : -0.000199423 0.000895176 -0.000150525
10 H : -0.000727819 0.000043272 -0.000241301
11 H : -0.000248061 0.000106331 0.001216810
12 H : -0.000212186 0.001334933 0.000132123
13 H : 0.000239351 -0.000146498 -0.001155941
14 H : -0.001510433 0.000418817 0.000021688
15 H : -0.000074071 0.000721894 0.000263339
16 H : -0.000222162 0.000155700 -0.000477664
Difference to translation invariance:
: -0.0000000000 -0.0000000000 0.0000000000
Difference to rotation invariance:
: 0.0001365148 0.0000161115 0.0000848379
Norm of the Cartesian gradient ... 0.0061984404
RMS gradient ... 0.0008946678
MAX gradient ... 0.0032760939
-------
TIMINGS
-------
Total SCF gradient time .... 0.408 sec
Densities .... 0.000 sec ( 0.1%)
One electron gradient .... 0.018 sec ( 4.5%)
RI-J Coulomb gradient .... 0.090 sec ( 22.0%)
XC gradient .... 0.258 sec ( 63.2%)
Maximum memory used throughout the entire SCFGRAD-calculation: 28.5 MB
------------------------------------------------------------------------------
ORCA GEOMETRY RELAXATION STEP
------------------------------------------------------------------------------
Reading the OPT-File .... done
Getting information on internals .... done
Copying old internal coords+grads .... done
Making the new internal coordinates .... (2022 redundants) done
Validating the new internal coordinates .... (2022 redundants) done
Calculating the B-matrix .... done
Calculating the G,G- and P matrices .... done
Transforming gradient to internals .... done
Projecting the internal gradient .... done
Number of atoms .... 16
Number of internal coordinates .... 78
Current Energy .... -234.162466290 Eh
Current gradient norm .... 0.006198440 Eh/bohr
Maximum allowed component of the step .... 0.300
Current trust radius .... 0.700
Updating the Hessian (BFGS) .... done
Forming the augmented Hessian .... done
Diagonalizing the augmented Hessian .... done
Last element of RFO vector .... 0.982696582
Lowest eigenvalues of augmented Hessian:
-0.000459627 0.003289463 0.010157435 0.025155923 0.029495452
Length of the computed step .... 0.188484063
The final length of the internal step .... 0.188484063
Converting the step to Cartesian space:
Initial RMS(Int)= 0.0213416176
Transforming coordinates:
Iter 0: RMS(Cart)= 0.0331584083 RMS(Int)= 0.0213591384
done
Storing new coordinates .... done
The predicted energy change is .... -0.000237978
Previously predicted energy change .... -0.000655549
Actually observed energy change .... -0.000668748
Ratio of predicted to observed change .... 1.020134933
New trust radius .... 0.700000000
.--------------------.
----------------------|Geometry convergence|-------------------------
Item value Tolerance Converged
---------------------------------------------------------------------
Energy change -0.0006687484 0.0000050000 NO
RMS gradient 0.0004928313 0.0001000000 NO
MAX gradient 0.0012349153 0.0003000000 NO
RMS step 0.0213416176 0.0020000000 NO
MAX step 0.0591647696 0.0040000000 NO
-------------------------------------------------------------------------
........................................................
Max(Bonds) 0.0035 Max(Angles) 0.70
Max(Dihed) 3.39 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) 1.5082 -0.000032 -0.0010 1.5072
2. B(C 2,C 1) 1.5368 0.000081 0.0008 1.5376
3. B(C 3,C 2) 1.5340 0.000743 0.0035 1.5375
4. B(C 4,C 3) 1.5364 0.001196 0.0012 1.5376
5. B(C 5,C 4) 1.5124 0.001235 -0.0029 1.5096
6. B(C 5,C 0) 1.3501 0.000796 -0.0009 1.3492
7. B(H 6,C 0) 1.1042 0.000132 -0.0002 1.1040
8. B(H 7,C 1) 1.1155 -0.000150 0.0003 1.1159
9. B(H 8,C 1) 1.1136 0.000261 -0.0007 1.1129
10. B(H 9,C 2) 1.1126 -0.000238 0.0004 1.1130
11. B(H 10,C 2) 1.1095 -0.000155 -0.0001 1.1094
12. B(H 11,C 3) 1.1128 -0.000244 0.0004 1.1132
13. B(H 12,C 3) 1.1092 -0.000164 -0.0002 1.1090
14. B(H 13,C 4) 1.1157 -0.000209 0.0004 1.1160
15. B(H 14,C 4) 1.1107 -0.000139 0.0003 1.1110
16. B(H 15,C 5) 1.1036 0.000086 0.0000 1.1036
17. A(C 1,C 0,C 5) 123.80 0.000477 -0.07 123.73
18. A(C 1,C 0,H 6) 116.80 -0.000581 0.09 116.89
19. A(C 5,C 0,H 6) 119.40 0.000103 -0.02 119.39
20. A(C 0,C 1,H 8) 108.80 -0.000675 0.61 109.41
21. A(C 0,C 1,C 2) 112.67 0.000093 -0.01 112.66
22. A(C 2,C 1,H 8) 110.53 0.000670 -0.18 110.34
23. A(C 0,C 1,H 7) 109.03 -0.000435 0.07 109.10
24. A(H 7,C 1,H 8) 104.13 -0.000497 0.36 104.50
25. A(C 2,C 1,H 7) 111.31 0.000761 -0.70 110.61
26. A(C 3,C 2,H 9) 108.94 0.000192 -0.24 108.70
27. A(C 1,C 2,H 9) 108.74 -0.000323 -0.01 108.73
28. A(C 1,C 2,C 3) 111.03 -0.000047 0.16 111.20
29. A(H 9,C 2,H 10) 105.72 -0.000782 0.59 106.31
30. A(C 3,C 2,H 10) 111.60 0.001102 -0.43 111.16
31. A(C 1,C 2,H 10) 110.62 -0.000203 -0.07 110.55
32. A(C 2,C 3,C 4) 110.34 0.000348 0.24 110.58
33. A(H 11,C 3,H 12) 106.64 -0.000435 0.32 106.96
34. A(C 4,C 3,H 12) 111.14 0.000602 -0.44 110.70
35. A(C 2,C 3,H 12) 111.60 0.000055 -0.23 111.37
36. A(C 4,C 3,H 11) 108.11 -0.000497 0.22 108.33
37. A(C 2,C 3,H 11) 108.86 -0.000137 -0.17 108.69
38. A(H 13,C 4,H 14) 105.68 0.000178 -0.01 105.67
39. A(C 3,C 4,H 14) 111.44 0.000979 -0.63 110.81
40. A(C 5,C 4,H 13) 108.94 -0.000253 0.13 109.07
41. A(C 3,C 4,H 13) 109.84 0.000018 -0.02 109.83
42. A(C 5,C 4,H 14) 109.95 -0.000474 0.09 110.03
43. A(C 3,C 4,C 5) 110.84 -0.000441 0.49 111.34
44. A(C 4,C 5,H 15) 118.06 0.000529 -0.34 117.72
45. A(C 0,C 5,H 15) 119.20 -0.000261 0.02 119.22
46. A(C 0,C 5,C 4) 122.73 -0.000270 0.33 123.06
47. D(H 7,C 1,C 0,C 5) -115.48 -0.000741 2.32 -113.16
48. D(H 7,C 1,C 0,H 6) 64.03 -0.000860 2.57 66.59
49. D(C 2,C 1,C 0,H 6) -171.87 -0.000135 1.70 -170.17
50. D(H 8,C 1,C 0,C 5) 131.55 0.000419 1.66 133.21
51. D(C 2,C 1,C 0,C 5) 8.62 -0.000015 1.46 10.08
52. D(C 3,C 2,C 1,H 7) 82.96 0.000221 -0.89 82.07
53. D(C 3,C 2,C 1,C 0) -39.87 0.000152 -0.45 -40.32
54. D(H 9,C 2,C 1,H 8) -41.98 0.000474 -1.15 -43.13
55. D(H 9,C 2,C 1,H 7) -157.19 0.000223 -0.96 -158.15
56. D(H 9,C 2,C 1,C 0) 79.98 0.000154 -0.51 79.47
57. D(C 3,C 2,C 1,H 8) -161.83 0.000472 -1.09 -162.92
58. D(C 4,C 3,C 2,H 10) -174.26 0.000475 -1.81 -176.07
59. D(C 4,C 3,C 2,H 9) -57.91 0.000276 -1.48 -59.38
60. D(H 11,C 3,C 2,C 1) -56.66 0.000454 -1.92 -58.58
61. D(C 4,C 3,C 2,C 1) 61.82 -0.000030 -1.41 60.41
62. D(H 11,C 3,C 2,H 10) 67.25 0.000959 -2.31 64.94
63. D(H 11,C 3,C 2,H 9) -176.39 0.000760 -1.98 -178.38
64. D(H 13,C 4,C 3,H 11) -170.65 -0.000696 3.14 -167.51
65. D(H 13,C 4,C 3,C 2) 70.40 -0.000431 2.86 73.27
66. D(C 5,C 4,C 3,H 12) -174.38 -0.000595 2.85 -171.53
67. D(C 5,C 4,C 3,H 11) 68.91 -0.000110 2.60 71.52
68. D(H 13,C 4,C 3,H 12) -53.94 -0.001182 3.39 -50.55
69. D(C 5,C 4,C 3,C 2) -50.03 0.000156 2.32 -47.71
70. D(C 0,C 5,C 4,H 14) 142.80 0.000463 -1.75 141.05
71. D(C 0,C 5,C 4,H 13) -101.83 0.000271 -1.75 -103.58
72. D(C 0,C 5,C 4,C 3) 19.14 -0.000147 -1.33 17.81
73. D(H 15,C 5,C 0,H 6) 1.57 -0.000056 -0.10 1.47
74. D(H 15,C 5,C 0,C 1) -178.93 -0.000182 0.14 -178.79
75. D(C 4,C 5,C 0,H 6) -177.53 0.000118 -0.77 -178.29
76. D(H 15,C 5,C 4,C 3) -159.96 0.000031 -1.99 -161.95
77. D(C 4,C 5,C 0,C 1) 1.97 -0.000008 -0.52 1.45
78. D(H 15,C 5,C 4,H 13) 79.07 0.000450 -2.41 76.66
----------------------------------------------------------------------------
Geometry step timings:
Preparation and reading OPT file: 0.000 s ( 1.002 %)
Internal coordinates : 0.000 s ( 1.344 %)
B/P matrices and projection : 0.001 s (31.929 %)
Hessian update/contruction : 0.000 s ( 7.880 %)
Making the step : 0.000 s ( 8.722 %)
Converting the step to Cartesian: 0.000 s ( 0.911 %)
Storing new data : 0.000 s ( 0.478 %)
Checking convergence : 0.000 s ( 0.592 %)
Final printing : 0.002 s (47.119 %)
Total time : 0.004 s
Time for energy+gradient : 4.097 s
Time for complete geometry iter : 4.669 s
*************************************************************
* GEOMETRY OPTIMIZATION CYCLE 15 *
*************************************************************
---------------------------------
CARTESIAN COORDINATES (ANGSTROEM)
---------------------------------
C -0.693138 1.339750 -0.371395
C -1.489146 0.066793 -0.240928
C -0.688592 -1.068542 0.418188
C 0.765171 -1.092329 -0.082940
C 1.476477 0.230320 0.247591
C 0.633236 1.420912 -0.139668
H -1.245592 2.244689 -0.679035
H -1.850790 -0.242726 -1.250183
H -2.418534 0.270181 0.336539
H -0.684660 -0.909908 1.519853
H -1.186469 -2.044854 0.246153
H 0.760674 -1.221362 -1.188670
H 1.322582 -1.952483 0.340616
H 1.696313 0.278585 1.340685
H 2.464114 0.283768 -0.258509
H 1.138354 2.397207 -0.238299
----------------------------
CARTESIAN COORDINATES (A.U.)
----------------------------
NO LB ZA FRAG MASS X Y Z
0 C 6.0000 0 12.011 -1.309842 2.531760 -0.701835
1 C 6.0000 0 12.011 -2.814079 0.126220 -0.455287
2 C 6.0000 0 12.011 -1.301251 -2.019253 0.790262
3 C 6.0000 0 12.011 1.445963 -2.064202 -0.156733
4 C 6.0000 0 12.011 2.790138 0.435242 0.467879
5 C 6.0000 0 12.011 1.196643 2.685134 -0.263934
6 H 1.0000 0 1.008 -2.353828 4.241848 -1.283190
7 H 1.0000 0 1.008 -3.497486 -0.458685 -2.362504
8 H 1.0000 0 1.008 -4.570367 0.510569 0.635967
9 H 1.0000 0 1.008 -1.293821 -1.719477 2.872106
10 H 1.0000 0 1.008 -2.242102 -3.864213 0.465161
11 H 1.0000 0 1.008 1.437466 -2.308040 -2.246260
12 H 1.0000 0 1.008 2.499318 -3.689658 0.643671
13 H 1.0000 0 1.008 3.205568 0.526449 2.533528
14 H 1.0000 0 1.008 4.656501 0.536243 -0.488511
15 H 1.0000 0 1.008 2.151178 4.530064 -0.450320
--------------------------------
INTERNAL COORDINATES (ANGSTROEM)
--------------------------------
C 0 0 0 0.000000000000 0.00000000 0.00000000
C 1 0 0 1.507007004113 0.00000000 0.00000000
C 2 1 0 1.537630168800 112.69328458 0.00000000
C 3 2 1 1.537895381971 111.33990021 319.64468010
C 4 3 2 1.537728221881 110.72725482 60.35352263
C 1 2 3 1.348908475361 123.73361480 10.08071334
H 1 2 3 1.103975897639 116.88506342 189.83232999
H 2 1 3 1.115878413697 109.09776474 236.76198024
H 2 1 3 1.112922360875 109.36888780 123.09525149
H 3 2 1 1.113034480656 108.71630131 79.42497962
H 3 2 1 1.109351593556 110.46763292 195.69383679
H 4 3 2 1.113242418871 108.76145158 301.38652518
H 4 3 2 1.109041396457 111.26362672 183.83812859
H 5 4 3 1.116025360513 109.80658624 73.25349897
H 5 4 3 1.111044584217 110.77232359 189.50891585
H 6 1 2 1.103641566128 119.20335383 181.21470273
---------------------------
INTERNAL COORDINATES (A.U.)
---------------------------
C 0 0 0 0.000000000000 0.00000000 0.00000000
C 1 0 0 2.847830519675 0.00000000 0.00000000
C 2 1 0 2.905699914287 112.69328458 0.00000000
C 3 2 1 2.906201094547 111.33990021 319.64468010
C 4 3 2 2.905885207757 110.72725482 60.35352263
C 1 2 3 2.549067598158 123.73361480 10.08071334
H 1 2 3 2.086212104988 116.88506342 189.83232999
H 2 1 3 2.108704600643 109.09776474 236.76198024
H 2 1 3 2.103118470371 109.36888780 123.09525149
H 3 2 1 2.103330346052 108.71630131 79.42497962
H 3 2 1 2.096370698050 110.46763292 195.69383679
H 4 3 2 2.103723292330 108.76145158 301.38652518
H 4 3 2 2.095784510485 111.26362672 183.83812859
H 5 4 3 2.108982289880 109.80658624 73.25349897
H 5 4 3 2.099569986746 110.77232359 189.50891585
H 6 1 2 2.085580309993 119.20335383 181.21470273
************************************************************
* 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 ... 16
Number of basis functions ... 134
Number of shells ... 66
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 ... 404
# of shells in Aux-J ... 140
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 = 66
=> 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 ... 2211
Shell pairs after pre-screening ... 2181
Total number of primitive shell pairs ... 7611
Primitive shell pairs kept ... 5924
la=0 lb=0: 732 shell pairs
la=1 lb=0: 818 shell pairs
la=1 lb=1: 250 shell pairs
la=2 lb=0: 228 shell pairs
la=2 lb=1: 132 shell pairs
la=2 lb=2: 21 shell pairs
Checking whether 4 symmetric matrices of dimension 134 fit in memory
:Max Core in MB = 4096.00
MB in use = 6.25
MB left = 4089.75
MB needed = 0.28
Data fit in memory = YES
Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.0 sec)
Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 235.290864718598 Eh
Diagonalization of the overlap matrix:
Smallest eigenvalue ... 1.084e-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 ... 68101
Total number of batches ... 1073
Average number of points per batch ... 63
Average number of grid points per atom ... 4256
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: 18.1 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: 8.7 MB
************************************************************
* Program running with 10 parallel MPI-processes *
* working on a common directory *
************************************************************
----------------------------------------D-I-I-S--------------------------------------------
Iteration Energy (Eh) Delta-E RMSDP MaxDP DIISErr Damp Time(sec)
-------------------------------------------------------------------------------------------
*** Starting incremental Fock matrix formation ***
1 -234.1488193510567726 0.00e+00 4.24e-04 2.73e-03 1.02e-02 0.700 0.1
2 -234.1490257613240829 -2.06e-04 3.98e-04 2.48e-03 7.87e-03 0.700 0.1
***Turning on AO-DIIS***
3 -234.1491853770558578 -1.60e-04 3.15e-04 1.87e-03 5.71e-03 0.700 0.1
4 -234.1492988426942929 -1.13e-04 7.85e-04 4.50e-03 4.06e-03 0.000 0.1
*** Initializing SOSCF ***
---------------------------------------S-O-S-C-F--------------------------------------
Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec)
--------------------------------------------------------------------------------------
5 -234.1495649060129836 -2.66e-04 3.75e-05 1.45e-04 8.27e-05 0.1
*** Restarting incremental Fock matrix formation ***
6 -234.1495651054983682 -1.99e-07 3.47e-05 1.21e-04 5.97e-05 0.1
7 -234.1495651455356892 -4.00e-08 1.46e-05 6.98e-05 2.67e-05 0.1
8 -234.1495651598581844 -1.43e-08 1.02e-05 4.54e-05 1.43e-05 0.1
9 -234.1495651659421355 -6.08e-09 4.94e-06 4.69e-05 1.40e-05 0.1
**** Energy Check signals convergence ****
*****************************************************
* SUCCESS *
* SCF CONVERGED AFTER 9 CYCLES *
*****************************************************
**** ENERGY FILE WAS UPDATED (orca.en.tmp) ****
----------------
TOTAL SCF ENERGY
----------------
Total Energy : -234.14956516325304 Eh -6371.53359 eV
Components:
Nuclear Repulsion : 235.29086471859790 Eh 6402.58993 eV
Electronic Energy : -469.44042988185095 Eh -12774.12352 eV
One Electron Energy: -780.20314084455674 Eh -21230.40680 eV
Two Electron Energy: 310.76271096270580 Eh 8456.28327 eV
Virial components:
Potential Energy : -465.34960646578759 Eh -12662.80656 eV
Kinetic Energy : 231.20004130253452 Eh 6291.27297 eV
Virial Ratio : 2.01275745386593
DFT components:
N(Alpha) : 23.000005869737 electrons
N(Beta) : 23.000005869737 electrons
N(Total) : 46.000011739474 electrons
E(X) : -34.353065189569 Eh
E(C) : -1.506853569446 Eh
E(XC) : -35.859918759015 Eh
---------------
SCF CONVERGENCE
---------------
Last Energy change ... 6.0840e-09 Tolerance : 1.0000e-08
Last MAX-Density change ... 4.6905e-05 Tolerance : 1.0000e-07
Last RMS-Density change ... 4.9396e-06 Tolerance : 5.0000e-09
Last DIIS Error ... 8.2672e-05 Tolerance : 5.0000e-07
Last Orbital Gradient ... 1.3993e-05 Tolerance : 1.0000e-05
Last Orbital Rotation ... 4.4107e-05 Tolerance : 1.0000e-05
Total SCF time: 0 days 0 hours 0 min 1 sec
Finished LeanSCF after 1.3 sec
Maximum memory used throughout the entire LEANSCF-calculation: 9.1 MB
-------------------------------------------------------------------------------
DFT DISPERSION CORRECTION
DFTD4 V3.4.0
-------------------------------------------------------------------------------
------------------------- ----------------
Dispersion correction -0.013221664
------------------------- ----------------
------------------------- --------------------
FINAL SINGLE POINT ENERGY -234.162786826885
------------------------- --------------------
************************************************************
* 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 ( 0.3 sec)
Dispersion correction ... done ( 0.0 sec)
-------------------
DISPERSION GRADIENT
-------------------
1 C : -0.000183314 0.000307982 -0.000089765
2 C : -0.000355741 -0.000012631 -0.000054118
3 C : -0.000163102 -0.000266843 0.000102602
4 C : 0.000182334 -0.000271875 -0.000016703
5 C : 0.000349821 0.000025983 0.000066231
6 C : 0.000169562 0.000328085 -0.000028352
7 H : -0.000052406 0.000101259 -0.000030856
8 H : -0.000103903 -0.000005771 -0.000043778
9 H : -0.000110453 0.000007336 0.000008138
10 H : -0.000047309 -0.000072898 0.000054945
11 H : -0.000055120 -0.000098985 0.000017096
12 H : 0.000052121 -0.000079070 -0.000028247
13 H : 0.000061435 -0.000096030 0.000011418
14 H : 0.000100074 0.000014532 0.000045877
15 H : 0.000109087 0.000010740 -0.000004556
16 H : 0.000046915 0.000108186 -0.000009931
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 ... 0.0009330284
RMS gradient ... 0.0001346710
MAX gradient ... 0.0003557412
------------------
CARTESIAN GRADIENT
------------------
1 C : 0.000467300 -0.000098843 0.000464394
2 C : -0.000022272 0.000413280 0.000434215
3 C : -0.001658699 -0.001148537 -0.000990797
4 C : 0.001593192 -0.002345474 0.000883427
5 C : 0.002726870 0.000639362 0.000034503
6 C : -0.000347916 0.000027135 -0.000421426
7 H : -0.000246686 -0.000206946 -0.000245140
8 H : -0.000477370 0.000138847 0.000184159
9 H : -0.000084135 0.000310284 0.000001820
10 H : -0.000312060 0.000482491 0.000001935
11 H : -0.000049555 0.000113006 0.000308277
12 H : -0.000400445 0.001123369 -0.000283891
13 H : 0.000311612 0.000323119 -0.000330169
14 H : -0.001159027 0.000043230 0.000277246
15 H : -0.000242853 0.000184714 -0.000110285
16 H : -0.000097954 0.000000964 -0.000208268
Difference to translation invariance:
: -0.0000000000 0.0000000000 0.0000000000
Difference to rotation invariance:
: 0.0000800915 0.0000339885 0.0000731991
Norm of the Cartesian gradient ... 0.0052156741
RMS gradient ... 0.0007528177
MAX gradient ... 0.0027268698
-------
TIMINGS
-------
Total SCF gradient time .... 0.508 sec
Densities .... 0.000 sec ( 0.0%)
One electron gradient .... 0.019 sec ( 3.7%)
RI-J Coulomb gradient .... 0.114 sec ( 22.5%)
XC gradient .... 0.333 sec ( 65.6%)
Maximum memory used throughout the entire SCFGRAD-calculation: 28.5 MB
------------------------------------------------------------------------------
ORCA GEOMETRY RELAXATION STEP
------------------------------------------------------------------------------
Reading the OPT-File .... done
Getting information on internals .... done
Copying old internal coords+grads .... done
Making the new internal coordinates .... (2022 redundants) done
Validating the new internal coordinates .... (2022 redundants) done
Calculating the B-matrix .... done
Calculating the G,G- and P matrices .... done
Transforming gradient to internals .... done
Projecting the internal gradient .... done
Number of atoms .... 16
Number of internal coordinates .... 78
Current Energy .... -234.162786827 Eh
Current gradient norm .... 0.005215674 Eh/bohr
Maximum allowed component of the step .... 0.300
Current trust radius .... 0.700
Updating the Hessian (BFGS) .... done
Forming the augmented Hessian .... done
Diagonalizing the augmented Hessian .... done
Last element of RFO vector .... 0.967058934
Lowest eigenvalues of augmented Hessian:
-0.000324642 0.002934895 0.006729826 0.025231148 0.029584669
Length of the computed step .... 0.263223445
The final length of the internal step .... 0.263223445
Converting the step to Cartesian space:
Initial RMS(Int)= 0.0298041861
Transforming coordinates:
Iter 0: RMS(Cart)= 0.0475338451 RMS(Int)= 0.0297767241
done
Storing new coordinates .... done
The predicted energy change is .... -0.000173568
Previously predicted energy change .... -0.000237978
Actually observed energy change .... -0.000320537
Ratio of predicted to observed change .... 1.346921328
New trust radius .... 0.700000000
.--------------------.
----------------------|Geometry convergence|-------------------------
Item value Tolerance Converged
---------------------------------------------------------------------
Energy change -0.0003205373 0.0000050000 NO
RMS gradient 0.0004010780 0.0001000000 NO
MAX gradient 0.0021310149 0.0003000000 NO
RMS step 0.0298041861 0.0020000000 NO
MAX step 0.0696385085 0.0040000000 NO
-------------------------------------------------------------------------
........................................................
Max(Bonds) 0.0018 Max(Angles) 0.60
Max(Dihed) 3.99 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) 1.5070 -0.000206 0.0003 1.5073
2. B(C 2,C 1) 1.5376 0.000266 -0.0018 1.5358
3. B(C 3,C 2) 1.5379 0.002131 -0.0012 1.5367
4. B(C 4,C 3) 1.5377 0.001240 -0.0009 1.5368
5. B(C 5,C 4) 1.5095 0.000477 -0.0016 1.5079
6. B(C 5,C 0) 1.3489 -0.000008 -0.0007 1.3482
7. B(H 6,C 0) 1.1040 0.000022 -0.0001 1.1039
8. B(H 7,C 1) 1.1159 -0.000050 0.0006 1.1165
9. B(H 8,C 1) 1.1129 0.000128 -0.0008 1.1121
10. B(H 9,C 2) 1.1130 0.000071 0.0003 1.1133
11. B(H 10,C 2) 1.1094 -0.000126 0.0002 1.1096
12. B(H 11,C 3) 1.1132 0.000152 -0.0000 1.1132
13. B(H 12,C 3) 1.1090 -0.000219 0.0003 1.1093
14. B(H 13,C 4) 1.1160 0.000045 0.0001 1.1161
15. B(H 14,C 4) 1.1110 -0.000157 0.0004 1.1115
16. B(H 15,C 5) 1.1036 -0.000025 0.0002 1.1038
17. A(C 1,C 0,C 5) 123.73 0.000554 -0.15 123.58
18. A(C 1,C 0,H 6) 116.89 -0.000619 0.19 117.08
19. A(C 5,C 0,H 6) 119.38 0.000065 -0.03 119.35
20. A(C 0,C 1,H 8) 109.37 -0.000039 0.41 109.78
21. A(C 0,C 1,C 2) 112.69 -0.000078 -0.11 112.59
22. A(C 2,C 1,H 8) 110.32 0.000282 0.06 110.38
23. A(C 0,C 1,H 7) 109.10 -0.000112 -0.16 108.94
24. A(H 7,C 1,H 8) 104.44 -0.000198 0.23 104.67
25. A(C 2,C 1,H 7) 110.59 0.000133 -0.40 110.19
26. A(C 3,C 2,H 9) 108.75 -0.000041 0.03 108.78
27. A(C 1,C 2,H 9) 108.72 -0.000509 0.13 108.84
28. A(C 1,C 2,C 3) 111.34 0.000103 0.13 111.47
29. A(H 9,C 2,H 10) 106.29 -0.000024 0.24 106.53
30. A(C 3,C 2,H 10) 111.11 0.000434 -0.33 110.78
31. A(C 1,C 2,H 10) 110.47 0.000008 -0.21 110.26
32. A(C 2,C 3,C 4) 110.73 -0.000031 0.33 111.05
33. A(H 11,C 3,H 12) 106.95 0.000296 -0.12 106.82
34. A(C 4,C 3,H 12) 110.64 -0.000187 -0.45 110.19
35. A(C 2,C 3,H 12) 111.26 0.000519 -0.34 110.92
36. A(C 4,C 3,H 11) 108.36 -0.000400 0.40 108.76
37. A(C 2,C 3,H 11) 108.76 -0.000213 0.16 108.92
38. A(H 13,C 4,H 14) 105.60 0.000523 -0.28 105.32
39. A(C 3,C 4,H 14) 110.77 0.000257 -0.28 110.49
40. A(C 5,C 4,H 13) 109.10 -0.000120 -0.09 109.01
41. A(C 3,C 4,H 13) 109.81 0.000008 0.15 109.95
42. A(C 5,C 4,H 14) 109.99 -0.000183 -0.14 109.84
43. A(C 3,C 4,C 5) 111.40 -0.000439 0.60 112.00
44. A(C 4,C 5,H 15) 117.71 -0.000028 -0.27 117.44
45. A(C 0,C 5,H 15) 119.20 -0.000309 0.03 119.23
46. A(C 0,C 5,C 4) 123.09 0.000338 0.25 123.34
47. D(H 7,C 1,C 0,C 5) -113.16 -0.000183 3.97 -109.18
48. D(H 7,C 1,C 0,H 6) 66.59 -0.000231 3.99 70.58
49. D(C 2,C 1,C 0,H 6) -170.17 -0.000196 3.27 -166.90
50. D(H 8,C 1,C 0,C 5) 133.18 0.000133 3.56 136.73
51. D(C 2,C 1,C 0,C 5) 10.08 -0.000148 3.25 13.33
52. D(C 3,C 2,C 1,H 7) 82.05 0.000425 -3.66 78.39
53. D(C 3,C 2,C 1,C 0) -40.36 0.000529 -3.08 -43.43
54. D(H 9,C 2,C 1,H 8) -43.14 0.000111 -3.29 -46.42
55. D(H 9,C 2,C 1,H 7) -158.17 0.000109 -3.37 -161.54
56. D(H 9,C 2,C 1,C 0) 79.42 0.000213 -2.79 76.64
57. D(C 3,C 2,C 1,H 8) -162.92 0.000428 -3.58 -166.49
58. D(C 4,C 3,C 2,H 10) -176.06 -0.000111 -0.11 -176.17
59. D(C 4,C 3,C 2,H 9) -59.41 0.000084 -0.01 -59.42
60. D(H 11,C 3,C 2,C 1) -58.61 0.000131 -0.56 -59.18
61. D(C 4,C 3,C 2,C 1) 60.35 -0.000510 0.34 60.69
62. D(H 11,C 3,C 2,H 10) 64.97 0.000530 -1.01 63.96
63. D(H 11,C 3,C 2,H 9) -178.38 0.000725 -0.91 -179.28
64. D(H 13,C 4,C 3,H 11) -167.54 -0.000561 3.50 -164.04
65. D(H 13,C 4,C 3,C 2) 73.25 -0.000035 2.75 76.00
66. D(C 5,C 4,C 3,H 12) -171.56 -0.000112 2.91 -168.66
67. D(C 5,C 4,C 3,H 11) 71.48 -0.000128 3.10 74.58
68. D(H 13,C 4,C 3,H 12) -50.59 -0.000546 3.31 -47.28
69. D(C 5,C 4,C 3,C 2) -47.72 0.000398 2.35 -45.37
70. D(C 0,C 5,C 4,H 14) 141.03 0.000075 -2.37 138.65
71. D(C 0,C 5,C 4,H 13) -103.58 0.000533 -2.83 -106.41
72. D(C 0,C 5,C 4,C 3) 17.81 0.000179 -2.32 15.48
73. D(H 15,C 5,C 0,H 6) 1.47 0.000075 -0.10 1.37
74. D(H 15,C 5,C 0,C 1) -178.79 0.000024 -0.08 -178.87
75. D(C 4,C 5,C 0,H 6) -178.29 -0.000061 -0.51 -178.79
76. D(H 15,C 5,C 4,C 3) -161.95 0.000045 -2.73 -164.68
77. D(C 4,C 5,C 0,C 1) 1.46 -0.000112 -0.49 0.97
78. D(H 15,C 5,C 4,H 13) 76.66 0.000399 -3.24 73.42
----------------------------------------------------------------------------
Geometry step timings:
Preparation and reading OPT file: 0.000 s ( 0.347 %)
Internal coordinates : 0.000 s ( 0.489 %)
B/P matrices and projection : 0.000 s ( 9.831 %)
Hessian update/contruction : 0.000 s ( 4.650 %)
Making the step : 0.001 s (11.014 %)
Converting the step to Cartesian: 0.000 s ( 1.040 %)
Storing new data : 0.000 s ( 0.469 %)
Checking convergence : 0.000 s ( 0.714 %)
Final printing : 0.004 s (71.426 %)
Total time : 0.005 s
Time for energy+gradient : 4.322 s
Time for complete geometry iter : 4.966 s
*************************************************************
* GEOMETRY OPTIMIZATION CYCLE 16 *
*************************************************************
---------------------------------
CARTESIAN COORDINATES (ANGSTROEM)
---------------------------------
C -0.700387 1.346752 -0.350436
C -1.486339 0.064015 -0.258413
C -0.692864 -1.057179 0.427077
C 0.758146 -1.096692 -0.075876
C 1.477709 0.227373 0.225846
C 0.627183 1.423042 -0.124637
H -1.257426 2.260240 -0.622062
H -1.790811 -0.250315 -1.285592
H -2.444701 0.244947 0.276026
H -0.688690 -0.877425 1.525763
H -1.191862 -2.035599 0.269598
H 0.756035 -1.262057 -1.176751
H 1.312077 -1.945550 0.374955
H 1.746963 0.276847 1.307900
H 2.444507 0.278578 -0.320136
H 1.130460 2.403022 -0.193262
----------------------------
CARTESIAN COORDINATES (A.U.)
----------------------------
NO LB ZA FRAG MASS X Y Z
0 C 6.0000 0 12.011 -1.323539 2.544993 -0.662228
1 C 6.0000 0 12.011 -2.808773 0.120971 -0.488330
2 C 6.0000 0 12.011 -1.309323 -1.997778 0.807059
3 C 6.0000 0 12.011 1.432689 -2.072447 -0.143386
4 C 6.0000 0 12.011 2.792465 0.429674 0.426788
5 C 6.0000 0 12.011 1.185203 2.689159 -0.235529
6 H 1.0000 0 1.008 -2.376191 4.271235 -1.175526
7 H 1.0000 0 1.008 -3.384142 -0.473026 -2.429417
8 H 1.0000 0 1.008 -4.619815 0.462883 0.521613
9 H 1.0000 0 1.008 -1.301436 -1.658094 2.883274
10 H 1.0000 0 1.008 -2.252293 -3.846724 0.509467
11 H 1.0000 0 1.008 1.428699 -2.384942 -2.223738
12 H 1.0000 0 1.008 2.479465 -3.676557 0.708562
13 H 1.0000 0 1.008 3.301281 0.523165 2.471574
14 H 1.0000 0 1.008 4.619449 0.526436 -0.604970
15 H 1.0000 0 1.008 2.136261 4.541053 -0.365213
--------------------------------
INTERNAL COORDINATES (ANGSTROEM)
--------------------------------
C 0 0 0 0.000000000000 0.00000000 0.00000000
C 1 0 0 1.507184087550 0.00000000 0.00000000
C 2 1 0 1.535113688449 112.29189312 0.00000000
C 3 2 1 1.536214278553 111.14961393 316.65021406
C 4 3 2 1.536865620082 110.84232276 60.59548518
C 1 2 3 1.348793871376 123.44811804 13.31570574
H 1 2 3 1.103872184400 117.14048807 193.06445138
H 2 1 3 1.116513936660 109.00415156 237.52932677
H 2 1 3 1.112123500242 109.89213377 123.38191104
H 3 2 1 1.113300602376 108.94688804 76.63572137
H 3 2 1 1.109551394811 110.37801061 193.24997239
H 4 3 2 1.113227562213 109.01374149 300.80937282
H 4 3 2 1.109345655896 110.99368084 183.43300181
H 5 4 3 1.116148043130 109.96589999 76.02212056
H 5 4 3 1.111493868285 110.51806702 191.88717577
H 6 1 2 1.103793124354 119.24773757 181.10781116
---------------------------
INTERNAL COORDINATES (A.U.)
---------------------------
C 0 0 0 0.000000000000 0.00000000 0.00000000
C 1 0 0 2.848165158874 0.00000000 0.00000000
C 2 1 0 2.900944455602 112.29189312 0.00000000
C 3 2 1 2.903024269485 111.14961393 316.65021406
C 4 3 2 2.904255126594 110.84232276 60.59548518
C 1 2 3 2.548851028012 123.44811804 13.31570574
H 1 2 3 2.086016115368 117.14048807 193.06445138
H 2 1 3 2.109905564993 109.00415156 237.52932677
H 2 1 3 2.101608842556 109.89213377 123.38191104
H 3 2 1 2.103833243220 108.94688804 76.63572137
H 3 2 1 2.096748267704 110.37801061 193.24997239
H 4 3 2 2.103695217315 109.01374149 300.80937282
H 4 3 2 2.096359477499 110.99368084 183.43300181
H 5 4 3 2.109214126427 109.96589999 76.02212056
H 5 4 3 2.100419010591 110.51806702 191.88717577
H 6 1 2 2.085866713534 119.24773757 181.10781116
************************************************************
* 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 ... 16
Number of basis functions ... 134
Number of shells ... 66
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 ... 404
# of shells in Aux-J ... 140
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 = 66
=> 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 ... 2211
Shell pairs after pre-screening ... 2181
Total number of primitive shell pairs ... 7611
Primitive shell pairs kept ... 5927
la=0 lb=0: 732 shell pairs
la=1 lb=0: 818 shell pairs
la=1 lb=1: 250 shell pairs
la=2 lb=0: 228 shell pairs
la=2 lb=1: 132 shell pairs
la=2 lb=2: 21 shell pairs
Checking whether 4 symmetric matrices of dimension 134 fit in memory
:Max Core in MB = 4096.00
MB in use = 6.25
MB left = 4089.75
MB needed = 0.28
Data fit in memory = YES
Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.0 sec)
Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 235.386881026260 Eh
Diagonalization of the overlap matrix:
Smallest eigenvalue ... 1.088e-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 ... 68097
Total number of batches ... 1073
Average number of points per batch ... 63
Average number of grid points per atom ... 4256
Grids setup in 0.2 sec
Initializing property integral containers ... done ( 0.0 sec)
SHARK setup successfully completed in 0.3 seconds
Maximum memory used throughout the entire STARTUP-calculation: 18.1 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: 8.7 MB
************************************************************
* Program running with 10 parallel MPI-processes *
* working on a common directory *
************************************************************
----------------------------------------D-I-I-S--------------------------------------------
Iteration Energy (Eh) Delta-E RMSDP MaxDP DIISErr Damp Time(sec)
-------------------------------------------------------------------------------------------
*** Starting incremental Fock matrix formation ***
1 -234.1481859179769458 0.00e+00 6.20e-04 4.25e-03 1.47e-02 0.700 0.1
2 -234.1486195611793732 -4.34e-04 5.88e-04 3.89e-03 1.13e-02 0.700 0.1
***Turning on AO-DIIS***
3 -234.1489566050437361 -3.37e-04 4.69e-04 2.95e-03 8.23e-03 0.700 0.1
4 -234.1491968369117558 -2.40e-04 1.17e-03 7.09e-03 5.85e-03 0.000 0.1
*** Initializing SOSCF ***
---------------------------------------S-O-S-C-F--------------------------------------
Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec)
--------------------------------------------------------------------------------------
5 -234.1497600615891201 -5.63e-04 5.66e-05 2.11e-04 1.41e-04 0.1
*** Restarting incremental Fock matrix formation ***
6 -234.1497605621426032 -5.01e-07 5.39e-05 2.26e-04 1.03e-04 0.1
7 -234.1497607035062742 -1.41e-07 7.37e-06 6.40e-05 1.26e-05 0.1
8 -234.1497606972433800 6.26e-09 5.34e-06 4.96e-05 3.53e-05 0.1
**** Energy Check signals convergence ****
*****************************************************
* SUCCESS *
* SCF CONVERGED AFTER 8 CYCLES *
*****************************************************
**** ENERGY FILE WAS UPDATED (orca.en.tmp) ****
----------------
TOTAL SCF ENERGY
----------------
Total Energy : -234.14976070561795 Eh -6371.53891 eV
Components:
Nuclear Repulsion : 235.38688102626031 Eh 6405.20267 eV
Electronic Energy : -469.53664173187826 Eh -12776.74158 eV
One Electron Energy: -780.39389522120973 Eh -21235.59749 eV
Two Electron Energy: 310.85725348933147 Eh 8458.85591 eV
Virial components:
Potential Energy : -465.35742762084840 Eh -12663.01938 eV
Kinetic Energy : 231.20766691523042 Eh 6291.48047 eV
Virial Ratio : 2.01272489718720
DFT components:
N(Alpha) : 22.999999134466 electrons
N(Beta) : 22.999999134466 electrons
N(Total) : 45.999998268931 electrons
E(X) : -34.354922095344 Eh
E(C) : -1.507017353836 Eh
E(XC) : -35.861939449180 Eh
---------------
SCF CONVERGENCE
---------------
Last Energy change ... -6.2629e-09 Tolerance : 1.0000e-08
Last MAX-Density change ... 4.9629e-05 Tolerance : 1.0000e-07
Last RMS-Density change ... 5.3437e-06 Tolerance : 5.0000e-09
Last DIIS Error ... 1.4107e-04 Tolerance : 5.0000e-07
Last Orbital Gradient ... 3.5266e-05 Tolerance : 1.0000e-05
Last Orbital Rotation ... 5.4801e-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: 9.1 MB
-------------------------------------------------------------------------------
DFT DISPERSION CORRECTION
DFTD4 V3.4.0
-------------------------------------------------------------------------------
------------------------- ----------------
Dispersion correction -0.013225560
------------------------- ----------------
------------------------- --------------------
FINAL SINGLE POINT ENERGY -234.162986266100
------------------------- --------------------
************************************************************
* 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 ( 0.3 sec)
Dispersion correction ... done ( 0.0 sec)
-------------------
DISPERSION GRADIENT
-------------------
1 C : -0.000185010 0.000309288 -0.000084961
2 C : -0.000353672 -0.000014032 -0.000059216
3 C : -0.000164094 -0.000264741 0.000103761
4 C : 0.000180634 -0.000273791 -0.000014963
5 C : 0.000351672 0.000025309 0.000061264
6 C : 0.000168000 0.000329224 -0.000024580
7 H : -0.000052641 0.000101873 -0.000028482
8 H : -0.000102431 -0.000006030 -0.000044903
9 H : -0.000110181 0.000006556 0.000006050
10 H : -0.000047523 -0.000071367 0.000054755
11 H : -0.000055338 -0.000098321 0.000018307
12 H : 0.000052158 -0.000081463 -0.000029176
13 H : 0.000061022 -0.000095671 0.000012930
14 H : 0.000101198 0.000014393 0.000044444
15 H : 0.000109418 0.000010446 -0.000007104
16 H : 0.000046789 0.000108327 -0.000008124
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 ... 0.0009331172
RMS gradient ... 0.0001346839
MAX gradient ... 0.0003536725
------------------
CARTESIAN GRADIENT
------------------
1 C : 0.000632909 -0.000198456 0.000421386
2 C : -0.000052438 0.000298363 0.000814096
3 C : -0.001108630 0.000155718 -0.000296227
4 C : 0.000618547 -0.001446164 -0.000166867
5 C : 0.001632943 0.000241821 0.000218343
6 C : -0.000436837 -0.000291746 -0.000525839
7 H : -0.000289147 -0.000143915 0.000033934
8 H : -0.000095385 0.000050869 -0.000208491
9 H : -0.000055213 -0.000144391 -0.000188312
10 H : -0.000089547 0.000359163 0.000239949
11 H : 0.000063892 0.000115990 -0.000104419
12 H : -0.000061397 0.000521062 -0.000388732
13 H : 0.000246316 0.000452813 0.000149004
14 H : -0.000713692 0.000020861 0.000323876
15 H : -0.000303318 0.000013266 -0.000198846
16 H : 0.000010998 -0.000005254 -0.000122856
Difference to translation invariance:
: 0.0000000000 -0.0000000000 -0.0000000000
Difference to rotation invariance:
: 0.0000714279 0.0000556444 0.0000634795
Norm of the Cartesian gradient ... 0.0032340384
RMS gradient ... 0.0004667932
MAX gradient ... 0.0016329432
-------
TIMINGS
-------
Total SCF gradient time .... 0.429 sec
Densities .... 0.000 sec ( 0.0%)
One electron gradient .... 0.014 sec ( 3.2%)
RI-J Coulomb gradient .... 0.092 sec ( 21.4%)
XC gradient .... 0.283 sec ( 66.0%)
Maximum memory used throughout the entire SCFGRAD-calculation: 28.5 MB
------------------------------------------------------------------------------
ORCA GEOMETRY RELAXATION STEP
------------------------------------------------------------------------------
Reading the OPT-File .... done
Getting information on internals .... done
Copying old internal coords+grads .... done
Making the new internal coordinates .... (2022 redundants) done
Validating the new internal coordinates .... (2022 redundants) done
Calculating the B-matrix .... done
Calculating the G,G- and P matrices .... done
Transforming gradient to internals .... done
Projecting the internal gradient .... done
Number of atoms .... 16
Number of internal coordinates .... 78
Current Energy .... -234.162986266 Eh
Current gradient norm .... 0.003234038 Eh/bohr
Maximum allowed component of the step .... 0.300
Current trust radius .... 0.700
Updating the Hessian (BFGS) .... done
Forming the augmented Hessian .... done
Diagonalizing the augmented Hessian .... done
Last element of RFO vector .... 0.996545640
Lowest eigenvalues of augmented Hessian:
-0.000053602 0.003004979 0.005591802 0.025061062 0.029562407
Length of the computed step .... 0.083334762
The final length of the internal step .... 0.083334762
Converting the step to Cartesian space:
Initial RMS(Int)= 0.0094358037
Transforming coordinates:
Iter 0: RMS(Cart)= 0.0136430573 RMS(Int)= 0.7096103152
done
Storing new coordinates .... done
The predicted energy change is .... -0.000026987
Previously predicted energy change .... -0.000173568
Actually observed energy change .... -0.000199439
Ratio of predicted to observed change .... 1.149058163
New trust radius .... 0.700000000
.--------------------.
----------------------|Geometry convergence|-------------------------
Item value Tolerance Converged
---------------------------------------------------------------------
Energy change -0.0001994392 0.0000050000 NO
RMS gradient 0.0002538902 0.0001000000 NO
MAX gradient 0.0011501300 0.0003000000 NO
RMS step 0.0094358037 0.0020000000 NO
MAX step 0.0287541170 0.0040000000 NO
-------------------------------------------------------------------------
........................................................
Max(Bonds) 0.0021 Max(Angles) 0.31
Max(Dihed) 1.65 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) 1.5072 -0.000343 0.0006 1.5077
2. B(C 2,C 1) 1.5351 -0.000403 0.0001 1.5352
3. B(C 3,C 2) 1.5362 0.001150 -0.0021 1.5341
4. B(C 4,C 3) 1.5369 0.000336 -0.0008 1.5360
5. B(C 5,C 4) 1.5086 0.000109 -0.0005 1.5081
6. B(C 5,C 0) 1.3488 -0.000234 0.0002 1.3490
7. B(H 6,C 0) 1.1039 0.000018 -0.0001 1.1038
8. B(H 7,C 1) 1.1165 0.000204 -0.0003 1.1162
9. B(H 8,C 1) 1.1121 -0.000067 -0.0000 1.1121
10. B(H 9,C 2) 1.1133 0.000295 -0.0005 1.1128
11. B(H 10,C 2) 1.1096 -0.000117 0.0004 1.1099
12. B(H 11,C 3) 1.1132 0.000305 -0.0006 1.1127
13. B(H 12,C 3) 1.1093 -0.000162 0.0005 1.1098
14. B(H 13,C 4) 1.1161 0.000143 -0.0002 1.1159
15. B(H 14,C 4) 1.1115 -0.000166 0.0005 1.1120
16. B(H 15,C 5) 1.1038 0.000008 -0.0000 1.1038
17. A(C 1,C 0,C 5) 123.45 0.000315 -0.12 123.33
18. A(C 1,C 0,H 6) 117.14 -0.000489 0.15 117.29
19. A(C 5,C 0,H 6) 119.41 0.000174 -0.03 119.38
20. A(C 0,C 1,H 8) 109.89 0.000255 0.01 109.90
21. A(C 0,C 1,C 2) 112.29 -0.000175 -0.05 112.24
22. A(C 2,C 1,H 8) 110.47 0.000060 -0.02 110.45
23. A(C 0,C 1,H 7) 109.00 -0.000141 0.05 109.05
24. A(H 7,C 1,H 8) 104.65 -0.000127 0.09 104.74
25. A(C 2,C 1,H 7) 110.25 0.000132 -0.06 110.19
26. A(C 3,C 2,H 9) 108.89 0.000002 0.09 108.98
27. A(C 1,C 2,H 9) 108.95 -0.000269 0.20 109.15
28. A(C 1,C 2,C 3) 111.15 0.000253 -0.03 111.12
29. A(H 9,C 2,H 10) 106.51 0.000175 -0.05 106.46
30. A(C 3,C 2,H 10) 110.83 -0.000077 -0.14 110.70
31. A(C 1,C 2,H 10) 110.38 -0.000093 -0.05 110.33
32. A(C 2,C 3,C 4) 110.84 -0.000175 0.13 110.98
33. A(H 11,C 3,H 12) 106.81 0.000447 -0.26 106.55
34. A(C 4,C 3,H 12) 110.22 -0.000620 -0.02 110.20
35. A(C 2,C 3,H 12) 110.99 0.000435 -0.22 110.78
36. A(C 4,C 3,H 11) 108.85 -0.000189 0.27 109.11
37. A(C 2,C 3,H 11) 109.01 0.000120 0.09 109.10
38. A(H 13,C 4,H 14) 105.33 0.000547 -0.31 105.02
39. A(C 3,C 4,H 14) 110.52 -0.000020 -0.11 110.41
40. A(C 5,C 4,H 13) 109.03 -0.000143 0.09 109.13
41. A(C 3,C 4,H 13) 109.97 0.000114 0.12 110.08
42. A(C 5,C 4,H 14) 109.86 -0.000138 -0.04 109.82
43. A(C 3,C 4,C 5) 111.92 -0.000311 0.23 112.14
44. A(C 4,C 5,H 15) 117.46 -0.000110 -0.05 117.41
45. A(C 0,C 5,H 15) 119.25 -0.000142 0.04 119.29
46. A(C 0,C 5,C 4) 123.30 0.000251 0.01 123.31
47. D(H 7,C 1,C 0,C 5) -109.15 0.000020 0.53 -108.62
48. D(H 7,C 1,C 0,H 6) 70.59 0.000010 0.78 71.37
49. D(C 2,C 1,C 0,H 6) -166.94 -0.000039 0.70 -166.23
50. D(H 8,C 1,C 0,C 5) 136.70 0.000111 0.40 137.10
51. D(C 2,C 1,C 0,C 5) 13.32 -0.000029 0.46 13.78
52. D(C 3,C 2,C 1,H 7) 78.41 0.000003 -0.49 77.92
53. D(C 3,C 2,C 1,C 0) -43.35 0.000210 -0.49 -43.84
54. D(H 9,C 2,C 1,H 8) -46.42 -0.000054 -0.24 -46.66
55. D(H 9,C 2,C 1,H 7) -161.60 -0.000011 -0.28 -161.88
56. D(H 9,C 2,C 1,C 0) 76.64 0.000196 -0.28 76.36
57. D(C 3,C 2,C 1,H 8) -166.41 -0.000040 -0.45 -166.86
58. D(C 4,C 3,C 2,H 10) -176.26 -0.000131 -0.41 -176.68
59. D(C 4,C 3,C 2,H 9) -59.43 0.000040 -0.50 -59.92
60. D(H 11,C 3,C 2,C 1) -59.19 0.000129 -0.67 -59.86
61. D(C 4,C 3,C 2,C 1) 60.60 -0.000136 -0.23 60.36
62. D(H 11,C 3,C 2,H 10) 63.95 0.000134 -0.85 63.10
63. D(H 11,C 3,C 2,H 9) -179.21 0.000304 -0.93 -180.15
64. D(H 13,C 4,C 3,H 11) -164.09 -0.000206 1.65 -162.44
65. D(H 13,C 4,C 3,C 2) 76.02 -0.000127 1.30 77.32
66. D(C 5,C 4,C 3,H 12) -168.60 0.000182 1.11 -167.50
67. D(C 5,C 4,C 3,H 11) 74.57 0.000105 1.29 75.86
68. D(H 13,C 4,C 3,H 12) -47.26 -0.000129 1.46 -45.80
69. D(C 5,C 4,C 3,C 2) -45.32 0.000184 0.94 -44.38
70. D(C 0,C 5,C 4,H 14) 138.63 -0.000054 -1.05 137.58
71. D(C 0,C 5,C 4,H 13) -106.41 0.000445 -1.40 -107.81
72. D(C 0,C 5,C 4,C 3) 15.47 0.000287 -1.04 14.43
73. D(H 15,C 5,C 0,H 6) 1.36 0.000044 -0.08 1.29
74. D(H 15,C 5,C 0,C 1) -178.89 0.000033 0.17 -178.72
75. D(C 4,C 5,C 0,H 6) -178.81 -0.000171 0.07 -178.75
76. D(H 15,C 5,C 4,C 3) -164.70 0.000075 -0.90 -165.60
77. D(C 4,C 5,C 0,C 1) 0.93 -0.000183 0.32 1.25
78. D(H 15,C 5,C 4,H 13) 73.42 0.000234 -1.26 72.16
----------------------------------------------------------------------------
Geometry step timings:
Preparation and reading OPT file: 0.000 s ( 0.951 %)
Internal coordinates : 0.000 s ( 1.327 %)
B/P matrices and projection : 0.001 s (31.291 %)
Hessian update/contruction : 0.001 s (11.300 %)
Making the step : 0.001 s (31.269 %)
Converting the step to Cartesian: 0.000 s ( 2.256 %)
Storing new data : 0.000 s ( 0.752 %)
Checking convergence : 0.000 s ( 0.951 %)
Final printing : 0.001 s (19.836 %)
Total time : 0.005 s
Time for energy+gradient : 4.119 s
Time for complete geometry iter : 4.781 s
*************************************************************
* GEOMETRY OPTIMIZATION CYCLE 17 *
*************************************************************
---------------------------------
CARTESIAN COORDINATES (ANGSTROEM)
---------------------------------
C -0.702395 1.349530 -0.347469
C -1.485642 0.063973 -0.263395
C -0.693881 -1.055061 0.427748
C 0.756150 -1.096896 -0.071642
C 1.477007 0.227865 0.219532
C 0.624905 1.425331 -0.118775
H -1.259545 2.265267 -0.610832
H -1.779865 -0.251537 -1.292862
H -2.448474 0.241285 0.264102
H -0.693208 -0.876291 1.526066
H -1.191762 -2.034238 0.268929
H 0.758112 -1.278511 -1.169373
H 1.307190 -1.942582 0.389752
H 1.766894 0.277638 1.296016
H 2.436761 0.278098 -0.339780
H 1.127753 2.406129 -0.178018
----------------------------
CARTESIAN COORDINATES (A.U.)
----------------------------
NO LB ZA FRAG MASS X Y Z
0 C 6.0000 0 12.011 -1.327334 2.550243 -0.656621
1 C 6.0000 0 12.011 -2.807456 0.120891 -0.497745
2 C 6.0000 0 12.011 -1.311245 -1.993777 0.808327
3 C 6.0000 0 12.011 1.428917 -2.072834 -0.135384
4 C 6.0000 0 12.011 2.791139 0.430603 0.414856
5 C 6.0000 0 12.011 1.180900 2.693485 -0.224453
6 H 1.0000 0 1.008 -2.380195 4.280735 -1.154304
7 H 1.0000 0 1.008 -3.363458 -0.475335 -2.443156
8 H 1.0000 0 1.008 -4.626946 0.455962 0.499081
9 H 1.0000 0 1.008 -1.309973 -1.655949 2.883848
10 H 1.0000 0 1.008 -2.252104 -3.844153 0.508203
11 H 1.0000 0 1.008 1.432624 -2.416036 -2.209794
12 H 1.0000 0 1.008 2.470232 -3.670948 0.736525
13 H 1.0000 0 1.008 3.338946 0.524660 2.449115
14 H 1.0000 0 1.008 4.604811 0.525528 -0.642092
15 H 1.0000 0 1.008 2.131144 4.546925 -0.336405
--------------------------------
INTERNAL COORDINATES (ANGSTROEM)
--------------------------------
C 0 0 0 0.000000000000 0.00000000 0.00000000
C 1 0 0 1.507714296715 0.00000000 0.00000000
C 2 1 0 1.535187686902 112.25310063 0.00000000
C 3 2 1 1.534187344471 111.14836666 316.15327553
C 4 3 2 1.536037136969 110.99777619 60.36344927
C 1 2 3 1.348989316207 123.33945422 13.78175489
H 1 2 3 1.103789196295 117.28854463 193.77577069
H 2 1 3 1.116206190694 109.05756176 237.59709551
H 2 1 3 1.112087976234 109.89352625 123.31972428
H 3 2 1 1.112772435808 109.12082789 76.35399763
H 3 2 1 1.109908396720 110.32197116 192.97366377
H 4 3 2 1.112654252495 109.10251382 300.12749440
H 4 3 2 1.109826292609 110.77677403 183.13479819
H 5 4 3 1.115943125320 110.07408901 77.30611107
H 5 4 3 1.111971994045 110.40580000 192.78263849
H 6 1 2 1.103779988597 119.27978931 181.27926923
---------------------------
INTERNAL COORDINATES (A.U.)
---------------------------
C 0 0 0 0.000000000000 0.00000000 0.00000000
C 1 0 0 2.849167108989 0.00000000 0.00000000
C 2 1 0 2.901084292413 112.25310063 0.00000000
C 3 2 1 2.899193919179 111.14836666 316.15327553
C 4 3 2 2.902689520403 110.99777619 60.36344927
C 1 2 3 2.549220365218 123.33945422 13.78175489
H 1 2 3 2.085859290578 117.28854463 193.77577069
H 2 1 3 2.109324009399 109.05756176 237.59709551
H 2 1 3 2.101541711909 109.89352625 123.31972428
H 3 2 1 2.102835153054 109.12082789 76.35399763
H 3 2 1 2.097422903540 110.32197116 192.97366377
H 4 3 2 2.102611818958 109.10251382 300.12749440
H 4 3 2 2.097267749257 110.77677403 183.13479819
H 5 4 3 2.108826887886 110.07408901 77.30611107
H 5 4 3 2.101322537335 110.40580000 192.78263849
H 6 1 2 2.085841890551 119.27978931 181.27926923
************************************************************
* 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 ... 16
Number of basis functions ... 134
Number of shells ... 66
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 ... 404
# of shells in Aux-J ... 140
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 = 66
=> 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 ... 2211
Shell pairs after pre-screening ... 2181
Total number of primitive shell pairs ... 7611
Primitive shell pairs kept ... 5927
la=0 lb=0: 732 shell pairs
la=1 lb=0: 818 shell pairs
la=1 lb=1: 250 shell pairs
la=2 lb=0: 228 shell pairs
la=2 lb=1: 132 shell pairs
la=2 lb=2: 21 shell pairs
Checking whether 4 symmetric matrices of dimension 134 fit in memory
:Max Core in MB = 4096.00
MB in use = 6.25
MB left = 4089.75
MB needed = 0.28
Data fit in memory = YES
Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.0 sec)
Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 235.393303696440 Eh
Diagonalization of the overlap matrix:
Smallest eigenvalue ... 1.081e-03
Time for diagonalization ... 0.002 sec
Threshold for overlap eigenvalues ... 1.000e-07
Number of eigenvalues below threshold ... 0
Time for construction of square roots ... 0.000 sec
Total time needed ... 0.003 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 ... 68099
Total number of batches ... 1073
Average number of points per batch ... 63
Average number of grid points per atom ... 4256
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: 18.1 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: 8.7 MB
************************************************************
* Program running with 10 parallel MPI-processes *
* working on a common directory *
************************************************************
----------------------------------------D-I-I-S--------------------------------------------
Iteration Energy (Eh) Delta-E RMSDP MaxDP DIISErr Damp Time(sec)
-------------------------------------------------------------------------------------------
*** Starting incremental Fock matrix formation ***
1 -234.1496638235739454 0.00e+00 1.89e-04 1.47e-03 4.97e-03 0.700 0.1
2 -234.1497002778637864 -3.65e-05 1.78e-04 1.34e-03 3.84e-03 0.700 0.1
***Turning on AO-DIIS***
*** Initializing SOSCF ***
---------------------------------------S-O-S-C-F--------------------------------------
Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec)
--------------------------------------------------------------------------------------
3 -234.1497285500105079 -2.83e-05 4.68e-04 3.37e-03 2.79e-03 0.1
*** Restarting incremental Fock matrix formation ***
4 -234.1497956416990007 -6.71e-05 7.02e-05 2.77e-04 1.19e-04 0.1
5 -234.1497957523220350 -1.11e-07 4.16e-05 3.02e-04 1.39e-04 0.1
6 -234.1497958396535921 -8.73e-08 3.35e-05 2.00e-04 1.09e-04 0.1
7 -234.1497958937763144 -5.41e-08 1.67e-05 1.17e-04 3.41e-05 0.1
8 -234.1497959158161564 -2.20e-08 1.28e-05 4.65e-05 1.71e-05 0.1
9 -234.1497959299815363 -1.42e-08 2.83e-06 1.03e-05 4.35e-06 0.1
10 -234.1497959291332620 8.48e-10 1.21e-06 6.24e-06 2.24e-06 0.1
**** Energy Check signals convergence ****
*****************************************************
* SUCCESS *
* SCF CONVERGED AFTER 10 CYCLES *
*****************************************************
**** ENERGY FILE WAS UPDATED (orca.en.tmp) ****
----------------
TOTAL SCF ENERGY
----------------
Total Energy : -234.14979592947262 Eh -6371.53987 eV
Components:
Nuclear Repulsion : 235.39330369644026 Eh 6405.37744 eV
Electronic Energy : -469.54309962591287 Eh -12776.91731 eV
One Electron Energy: -780.40596674503865 Eh -21235.92597 eV
Two Electron Energy: 310.86286711912578 Eh 8459.00866 eV
Virial components:
Potential Energy : -465.36093489519408 Eh -12663.11482 eV
Kinetic Energy : 231.21113896572149 Eh 6291.57495 eV
Virial Ratio : 2.01270984164905
DFT components:
N(Alpha) : 22.999997560376 electrons
N(Beta) : 22.999997560376 electrons
N(Total) : 45.999995120752 electrons
E(X) : -34.355845817719 Eh
E(C) : -1.507077962043 Eh
E(XC) : -35.862923779762 Eh
---------------
SCF CONVERGENCE
---------------
Last Energy change ... -8.4827e-10 Tolerance : 1.0000e-08
Last MAX-Density change ... 6.2383e-06 Tolerance : 1.0000e-07
Last RMS-Density change ... 1.2114e-06 Tolerance : 5.0000e-09
Last DIIS Error ... 2.7897e-03 Tolerance : 5.0000e-07
Last Orbital Gradient ... 2.2413e-06 Tolerance : 1.0000e-05
Last Orbital Rotation ... 3.0575e-06 Tolerance : 1.0000e-05
Total SCF time: 0 days 0 hours 0 min 1 sec
Finished LeanSCF after 1.2 sec
Maximum memory used throughout the entire LEANSCF-calculation: 9.2 MB
-------------------------------------------------------------------------------
DFT DISPERSION CORRECTION
DFTD4 V3.4.0
-------------------------------------------------------------------------------
------------------------- ----------------
Dispersion correction -0.013222629
------------------------- ----------------
------------------------- --------------------
FINAL SINGLE POINT ENERGY -234.163018558109
------------------------- --------------------
************************************************************
* 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 : -0.000185525 0.000310050 -0.000084181
2 C : -0.000353214 -0.000014209 -0.000060282
3 C : -0.000164571 -0.000264947 0.000103584
4 C : 0.000180401 -0.000274631 -0.000013828
5 C : 0.000352321 0.000025410 0.000059533
6 C : 0.000167561 0.000330090 -0.000023357
7 H : -0.000052598 0.000101949 -0.000027991
8 H : -0.000102179 -0.000006082 -0.000045329
9 H : -0.000110076 0.000006455 0.000005552
10 H : -0.000047711 -0.000071314 0.000055041
11 H : -0.000055199 -0.000098098 0.000018336
12 H : 0.000052279 -0.000082393 -0.000029545
13 H : 0.000060722 -0.000095475 0.000013622
14 H : 0.000101651 0.000014482 0.000044205
15 H : 0.000109478 0.000010428 -0.000007880
16 H : 0.000046658 0.000108286 -0.000007480
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 ... 0.0009340025
RMS gradient ... 0.0001348117
MAX gradient ... 0.0003532143
------------------
CARTESIAN GRADIENT
------------------
1 C : 0.000362316 0.000025441 0.000074578
2 C : -0.000099801 0.000010934 0.000458045
3 C : -0.000150494 0.000546802 0.000165074
4 C : -0.000150368 -0.000398478 -0.000522512
5 C : 0.000580830 0.000020702 0.000245042
6 C : -0.000216113 -0.000140228 -0.000239970
7 H : -0.000156657 -0.000069969 0.000080704
8 H : 0.000016480 0.000073124 -0.000093600
9 H : -0.000033160 -0.000178264 -0.000099493
10 H : -0.000030709 0.000017589 0.000003681
11 H : 0.000082831 -0.000057336 -0.000191692
12 H : 0.000091172 0.000105167 0.000007426
13 H : 0.000117311 0.000166291 0.000232186
14 H : -0.000313999 -0.000030269 0.000077618
15 H : -0.000116279 -0.000076233 -0.000118732
16 H : 0.000016641 -0.000015274 -0.000078354
Difference to translation invariance:
: -0.0000000000 0.0000000000 -0.0000000000
Difference to rotation invariance:
: 0.0000672370 0.0000703247 0.0000401644
Norm of the Cartesian gradient ... 0.0014436404
RMS gradient ... 0.0002083715
MAX gradient ... 0.0005808299
-------
TIMINGS
-------
Total SCF gradient time .... 0.401 sec
Densities .... 0.000 sec ( 0.1%)
One electron gradient .... 0.019 sec ( 4.9%)
RI-J Coulomb gradient .... 0.095 sec ( 23.8%)
XC gradient .... 0.245 sec ( 61.1%)
Maximum memory used throughout the entire SCFGRAD-calculation: 28.5 MB
------------------------------------------------------------------------------
ORCA GEOMETRY RELAXATION STEP
------------------------------------------------------------------------------
Reading the OPT-File .... done
Getting information on internals .... done
Copying old internal coords+grads .... done
Making the new internal coordinates .... (2022 redundants) done
Validating the new internal coordinates .... (2022 redundants) done
Calculating the B-matrix .... done
Calculating the G,G- and P matrices .... done
Transforming gradient to internals .... done
Projecting the internal gradient .... done
Number of atoms .... 16
Number of internal coordinates .... 78
Current Energy .... -234.163018558 Eh
Current gradient norm .... 0.001443640 Eh/bohr
Maximum allowed component of the step .... 0.300
Current trust radius .... 0.700
Updating the Hessian (BFGS) .... done
Forming the augmented Hessian .... done
Diagonalizing the augmented Hessian .... done
Last element of RFO vector .... 0.999594728
Lowest eigenvalues of augmented Hessian:
-0.000010107 0.002804005 0.005821441 0.022678449 0.029532362
Length of the computed step .... 0.028478729
The final length of the internal step .... 0.028478729
Converting the step to Cartesian space:
Initial RMS(Int)= 0.0032245811
Transforming coordinates:
Iter 0: RMS(Cart)= 0.0051264278 RMS(Int)= 0.0032234392
done
Storing new coordinates .... done
The predicted energy change is .... -0.000005057
Previously predicted energy change .... -0.000026987
Actually observed energy change .... -0.000032292
Ratio of predicted to observed change .... 1.196572634
New trust radius .... 0.700000000
.--------------------.
----------------------|Geometry convergence|-------------------------
Item value Tolerance Converged
---------------------------------------------------------------------
Energy change -0.0000322920 0.0000050000 NO
RMS gradient 0.0001161360 0.0001000000 NO
MAX gradient 0.0003762220 0.0003000000 NO
RMS step 0.0032245811 0.0020000000 NO
MAX step 0.0108344053 0.0040000000 NO
-------------------------------------------------------------------------
........................................................
Max(Bonds) 0.0006 Max(Angles) 0.15
Max(Dihed) 0.62 Max(Improp) 0.00
---------------------------------------------------------------------
The optimization has not yet converged - more geometry cycles are needed
---------------------------------------------------------------------------
Redundant Internal Coordinates
(Angstroem and degrees)
Definition Value dE/dq Step New-Value
----------------------------------------------------------------------------
1. B(C 1,C 0) 1.5077 -0.000064 0.0002 1.5080
2. B(C 2,C 1) 1.5352 -0.000281 0.0002 1.5354
3. B(C 3,C 2) 1.5342 0.000127 -0.0006 1.5336
4. B(C 4,C 3) 1.5360 -0.000072 -0.0001 1.5359
5. B(C 5,C 4) 1.5081 0.000066 -0.0001 1.5080
6. B(C 5,C 0) 1.3490 -0.000112 0.0001 1.3491
7. B(H 6,C 0) 1.1038 0.000002 -0.0000 1.1038
8. B(H 7,C 1) 1.1162 0.000062 -0.0001 1.1161
9. B(H 8,C 1) 1.1121 -0.000048 0.0001 1.1122
10. B(H 9,C 2) 1.1128 0.000007 -0.0000 1.1127
11. B(H 10,C 2) 1.1099 0.000041 -0.0000 1.1099
12. B(H 11,C 3) 1.1127 -0.000026 0.0000 1.1127
13. B(H 12,C 3) 1.1098 0.000029 0.0000 1.1099
14. B(H 13,C 4) 1.1159 -0.000007 0.0000 1.1160
15. B(H 14,C 4) 1.1120 -0.000045 0.0002 1.1121
16. B(H 15,C 5) 1.1038 -0.000002 -0.0000 1.1038
17. A(C 1,C 0,C 5) 123.34 0.000043 -0.03 123.31
18. A(C 1,C 0,H 6) 117.29 -0.000192 0.07 117.36
19. A(C 5,C 0,H 6) 119.37 0.000149 -0.04 119.33
20. A(C 0,C 1,H 8) 109.89 0.000216 -0.07 109.82
21. A(C 0,C 1,C 2) 112.25 -0.000091 -0.01 112.24
22. A(C 2,C 1,H 8) 110.44 -0.000031 -0.00 110.44
23. A(C 0,C 1,H 7) 109.06 -0.000118 0.06 109.12
24. A(H 7,C 1,H 8) 104.73 -0.000055 0.04 104.77
25. A(C 2,C 1,H 7) 110.19 0.000082 -0.01 110.18
26. A(C 3,C 2,H 9) 108.97 0.000005 0.00 108.97
27. A(C 1,C 2,H 9) 109.12 -0.000050 0.02 109.14
28. A(C 1,C 2,C 3) 111.15 0.000187 -0.05 111.10
29. A(H 9,C 2,H 10) 106.45 0.000154 -0.04 106.41
30. A(C 3,C 2,H 10) 110.69 -0.000283 0.06 110.75
31. A(C 1,C 2,H 10) 110.32 -0.000013 0.01 110.34
32. A(C 2,C 3,C 4) 111.00 -0.000080 0.03 111.03
33. A(H 11,C 3,H 12) 106.55 0.000249 -0.12 106.43
34. A(C 4,C 3,H 12) 110.20 -0.000376 0.09 110.30
35. A(C 2,C 3,H 12) 110.78 0.000129 -0.01 110.77
36. A(C 4,C 3,H 11) 109.08 -0.000079 0.04 109.13
37. A(C 2,C 3,H 11) 109.10 0.000174 -0.05 109.05
38. A(H 13,C 4,H 14) 105.01 0.000258 -0.15 104.86
39. A(C 3,C 4,H 14) 110.41 -0.000124 0.01 110.41
40. A(C 5,C 4,H 13) 109.13 -0.000074 0.04 109.17
41. A(C 3,C 4,H 13) 110.07 0.000045 0.05 110.12
42. A(C 5,C 4,H 14) 109.81 0.000015 -0.03 109.78
43. A(C 3,C 4,C 5) 112.16 -0.000096 0.07 112.22
44. A(C 4,C 5,H 15) 117.40 -0.000040 -0.01 117.39
45. A(C 0,C 5,H 15) 119.28 -0.000031 0.01 119.29
46. A(C 0,C 5,C 4) 123.32 0.000071 -0.00 123.32
47. D(H 7,C 1,C 0,C 5) -108.62 0.000004 0.13 -108.49
48. D(H 7,C 1,C 0,H 6) 71.37 0.000028 0.21 71.59
49. D(C 2,C 1,C 0,H 6) -166.22 -0.000012 0.24 -165.98
50. D(H 8,C 1,C 0,C 5) 137.10 0.000018 0.09 137.19
51. D(C 2,C 1,C 0,C 5) 13.78 -0.000035 0.16 13.94
52. D(C 3,C 2,C 1,H 7) 77.91 -0.000089 -0.24 77.67
53. D(C 3,C 2,C 1,C 0) -43.85 0.000066 -0.31 -44.16
54. D(H 9,C 2,C 1,H 8) -46.66 -0.000035 -0.23 -46.89
55. D(H 9,C 2,C 1,H 7) -161.89 0.000002 -0.27 -162.16
56. D(H 9,C 2,C 1,C 0) 76.35 0.000157 -0.34 76.02
57. D(C 3,C 2,C 1,H 8) -166.86 -0.000126 -0.20 -167.06
58. D(C 4,C 3,C 2,H 10) -176.67 -0.000077 0.11 -176.56
59. D(C 4,C 3,C 2,H 9) -59.93 -0.000050 0.09 -59.84
60. D(H 11,C 3,C 2,C 1) -59.87 0.000044 0.04 -59.83
61. D(C 4,C 3,C 2,C 1) 60.36 0.000008 0.07 60.43
62. D(H 11,C 3,C 2,H 10) 63.09 -0.000042 0.08 63.17
63. D(H 11,C 3,C 2,H 9) 179.84 -0.000014 0.06 179.90
64. D(H 13,C 4,C 3,H 11) -162.45 -0.000005 0.41 -162.04
65. D(H 13,C 4,C 3,C 2) 77.31 -0.000120 0.43 77.74
66. D(C 5,C 4,C 3,H 12) -167.50 0.000162 0.20 -167.30
67. D(C 5,C 4,C 3,H 11) 75.85 0.000123 0.28 76.12
68. D(H 13,C 4,C 3,H 12) -45.80 0.000034 0.34 -45.46
69. D(C 5,C 4,C 3,C 2) -44.40 0.000008 0.30 -44.10
70. D(C 0,C 5,C 4,H 14) 137.58 -0.000034 -0.45 137.12
71. D(C 0,C 5,C 4,H 13) -107.82 0.000242 -0.62 -108.44
72. D(C 0,C 5,C 4,C 3) 14.42 0.000182 -0.48 13.94
73. D(H 15,C 5,C 0,H 6) 1.29 -0.000008 0.02 1.31
74. D(H 15,C 5,C 0,C 1) -178.72 0.000016 0.11 -178.61
75. D(C 4,C 5,C 0,H 6) -178.74 -0.000141 0.17 -178.57
76. D(H 15,C 5,C 4,C 3) -165.60 0.000052 -0.34 -165.94
77. D(C 4,C 5,C 0,C 1) 1.25 -0.000117 0.25 1.51
78. D(H 15,C 5,C 4,H 13) 72.16 0.000111 -0.48 71.68
----------------------------------------------------------------------------
Geometry step timings:
Preparation and reading OPT file: 0.000 s ( 0.733 %)
Internal coordinates : 0.000 s ( 0.984 %)
B/P matrices and projection : 0.001 s (23.807 %)
Hessian update/contruction : 0.000 s ( 8.124 %)
Making the step : 0.001 s (24.372 %)
Converting the step to Cartesian: 0.000 s ( 1.570 %)
Storing new data : 0.000 s ( 0.733 %)
Checking convergence : 0.000 s ( 0.754 %)
Final printing : 0.002 s (38.924 %)
Total time : 0.005 s
Time for energy+gradient : 4.311 s
Time for complete geometry iter : 4.968 s
*************************************************************
* GEOMETRY OPTIMIZATION CYCLE 18 *
*************************************************************
---------------------------------
CARTESIAN COORDINATES (ANGSTROEM)
---------------------------------
C -0.703007 1.349835 -0.346977
C -1.484987 0.063045 -0.266269
C -0.694074 -1.054364 0.428839
C 0.755264 -1.097123 -0.070568
C 1.476783 0.227754 0.217943
C 0.623884 1.426024 -0.115138
H -1.259762 2.266190 -0.608904
H -1.775047 -0.253748 -1.296373
H -2.449656 0.240119 0.258087
H -0.693195 -0.872163 1.526543
H -1.192534 -2.033857 0.273933
H 0.756138 -1.281141 -1.167912
H 1.305605 -1.943645 0.390185
H 1.774285 0.276877 1.292387
H 2.434138 0.278845 -0.345709
H 1.126167 2.407353 -0.170068
----------------------------
CARTESIAN COORDINATES (A.U.)
----------------------------
NO LB ZA FRAG MASS X Y Z
0 C 6.0000 0 12.011 -1.328492 2.550818 -0.655692
1 C 6.0000 0 12.011 -2.806220 0.119137 -0.503176
2 C 6.0000 0 12.011 -1.311610 -1.992459 0.810388
3 C 6.0000 0 12.011 1.427241 -2.073262 -0.133354
4 C 6.0000 0 12.011 2.790715 0.430393 0.411853
5 C 6.0000 0 12.011 1.178970 2.694794 -0.217579
6 H 1.0000 0 1.008 -2.380606 4.282479 -1.150662
7 H 1.0000 0 1.008 -3.354353 -0.479515 -2.449790
8 H 1.0000 0 1.008 -4.629180 0.453759 0.487715
9 H 1.0000 0 1.008 -1.309948 -1.648150 2.884749
10 H 1.0000 0 1.008 -2.253563 -3.843433 0.517659
11 H 1.0000 0 1.008 1.428894 -2.421005 -2.207034
12 H 1.0000 0 1.008 2.467236 -3.672957 0.737343
13 H 1.0000 0 1.008 3.352913 0.523222 2.442258
14 H 1.0000 0 1.008 4.599854 0.526940 -0.653295
15 H 1.0000 0 1.008 2.128147 4.549238 -0.321382
--------------------------------
INTERNAL COORDINATES (ANGSTROEM)
--------------------------------
C 0 0 0 0.000000000000 0.00000000 0.00000000
C 1 0 0 1.507924019195 0.00000000 0.00000000
C 2 1 0 1.535356866408 112.21912023 0.00000000
C 3 2 1 1.533563010436 111.08179076 315.84774788
C 4 3 2 1.535945406804 111.02256012 60.43196960
C 1 2 3 1.349146424594 123.29976915 13.94361412
H 1 2 3 1.103761314049 117.36023272 194.01802397
H 2 1 3 1.116067640317 109.12304577 237.57067613
H 2 1 3 1.112156064693 109.82667484 123.25072617
H 3 2 1 1.112723484181 109.13896696 76.01743597
H 3 2 1 1.109893876960 110.34919560 192.61340929
H 4 3 2 1.112666581082 109.05773841 300.16640493
H 4 3 2 1.109850636334 110.77559920 183.34729446
H 5 4 3 1.115952914607 110.12412004 77.73140403
H 5 4 3 1.112134223804 110.41416115 193.06020885
H 6 1 2 1.103772058834 119.28862308 181.38446034
---------------------------
INTERNAL COORDINATES (A.U.)
---------------------------
C 0 0 0 0.000000000000 0.00000000 0.00000000
C 1 0 0 2.849563427041 0.00000000 0.00000000
C 2 1 0 2.901403995346 112.21912023 0.00000000
C 3 2 1 2.898014098836 111.08179076 315.84774788
C 4 3 2 2.902516175514 111.02256012 60.43196960
C 1 2 3 2.549517257042 123.29976915 13.94361412
H 1 2 3 2.085806600770 117.36023272 194.01802397
H 2 1 3 2.109062187131 109.12304577 237.57067613
H 2 1 3 2.101670380449 109.82667484 123.25072617
H 3 2 1 2.102742647885 109.13896696 76.01743597
H 3 2 1 2.097395465170 110.34919560 192.61340929
H 4 3 2 2.102635116611 109.05773841 300.16640493
H 4 3 2 2.097313752230 110.77559920 183.34729446
H 5 4 3 2.108845386958 110.12412004 77.73140403
H 5 4 3 2.101629107151 110.41416115 193.06020885
H 6 1 2 2.085826905471 119.28862308 181.38446034
************************************************************
* 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 ... 16
Number of basis functions ... 134
Number of shells ... 66
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 ... 404
# of shells in Aux-J ... 140
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 = 66
=> 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 ... 2211
Shell pairs after pre-screening ... 2181
Total number of primitive shell pairs ... 7611
Primitive shell pairs kept ... 5927
la=0 lb=0: 732 shell pairs
la=1 lb=0: 818 shell pairs
la=1 lb=1: 250 shell pairs
la=2 lb=0: 228 shell pairs
la=2 lb=1: 132 shell pairs
la=2 lb=2: 21 shell pairs
Checking whether 4 symmetric matrices of dimension 134 fit in memory
:Max Core in MB = 4096.00
MB in use = 6.25
MB left = 4089.75
MB needed = 0.28
Data fit in memory = YES
Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.0 sec)
Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 235.399454649857 Eh
Diagonalization of the overlap matrix:
Smallest eigenvalue ... 1.079e-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 ... 68099
Total number of batches ... 1072
Average number of points per batch ... 63
Average number of grid points per atom ... 4256
Grids setup in 0.2 sec
Initializing property integral containers ... done ( 0.0 sec)
SHARK setup successfully completed in 0.3 seconds
Maximum memory used throughout the entire STARTUP-calculation: 18.1 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: 8.7 MB
************************************************************
* Program running with 10 parallel MPI-processes *
* working on a common directory *
************************************************************
----------------------------------------D-I-I-S--------------------------------------------
Iteration Energy (Eh) Delta-E RMSDP MaxDP DIISErr Damp Time(sec)
-------------------------------------------------------------------------------------------
*** Starting incremental Fock matrix formation ***
*** Initializing SOSCF ***
---------------------------------------S-O-S-C-F--------------------------------------
Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec)
--------------------------------------------------------------------------------------
1 -234.1497813639028607 0.00e+00 2.54e-04 1.80e-03 1.88e-04 0.1
*** Restarting incremental Fock matrix formation ***
2 -234.1498006285385998 -1.93e-05 1.27e-04 5.41e-04 1.88e-04 0.1
3 -234.1498023585797057 -1.73e-06 3.24e-05 2.79e-04 6.02e-05 0.1
4 -234.1498022349464065 1.24e-07 2.22e-05 2.15e-04 1.54e-04 0.1
5 -234.1498023910732229 -1.56e-07 1.02e-05 6.36e-05 1.48e-05 0.1
6 -234.1498023811143128 9.96e-09 6.35e-06 4.37e-05 1.53e-05 0.1
**** Energy Check signals convergence ****
*****************************************************
* SUCCESS *
* SCF CONVERGED AFTER 6 CYCLES *
*****************************************************
**** ENERGY FILE WAS UPDATED (orca.en.tmp) ****
----------------
TOTAL SCF ENERGY
----------------
Total Energy : -234.14980239371167 Eh -6371.54005 eV
Components:
Nuclear Repulsion : 235.39945464985706 Eh 6405.54481 eV
Electronic Energy : -469.54925704356873 Eh -12777.08486 eV
One Electron Energy: -780.41806356988843 Eh -21236.25514 eV
Two Electron Energy: 310.86880652631970 Eh 8459.17028 eV
Virial components:
Potential Energy : -465.36088861401004 Eh -12663.11356 eV
Kinetic Energy : 231.21108622029834 Eh 6291.57351 eV
Virial Ratio : 2.01271010063338
DFT components:
N(Alpha) : 22.999998912121 electrons
N(Beta) : 22.999998912121 electrons
N(Total) : 45.999997824241 electrons
E(X) : -34.355835153103 Eh
E(C) : -1.507085988685 Eh
E(XC) : -35.862921141788 Eh
---------------
SCF CONVERGENCE
---------------
Last Energy change ... -9.9589e-09 Tolerance : 1.0000e-08
Last MAX-Density change ... 4.3662e-05 Tolerance : 1.0000e-07
Last RMS-Density change ... 6.3491e-06 Tolerance : 5.0000e-09
Last DIIS Error ... 1.7686e-03 Tolerance : 5.0000e-07
Last Orbital Gradient ... 1.5312e-05 Tolerance : 1.0000e-05
Last Orbital Rotation ... 2.0967e-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: 9.2 MB
-------------------------------------------------------------------------------
DFT DISPERSION CORRECTION
DFTD4 V3.4.0
-------------------------------------------------------------------------------
------------------------- ----------------
Dispersion correction -0.013222908
------------------------- ----------------
------------------------- --------------------
FINAL SINGLE POINT ENERGY -234.163025302143
------------------------- --------------------
************************************************************
* 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 ( 0.3 sec)
Dispersion correction ... done ( 0.0 sec)
-------------------
DISPERSION GRADIENT
-------------------
1 C : -0.000185661 0.000310050 -0.000084011
2 C : -0.000352820 -0.000014458 -0.000060870
3 C : -0.000164650 -0.000264769 0.000103761
4 C : 0.000180118 -0.000274742 -0.000013756
5 C : 0.000352434 0.000025421 0.000059038
6 C : 0.000167351 0.000330268 -0.000022604
7 H : -0.000052594 0.000102009 -0.000027912
8 H : -0.000102062 -0.000006198 -0.000045564
9 H : -0.000110045 0.000006418 0.000005268
10 H : -0.000047656 -0.000071129 0.000054971
11 H : -0.000055212 -0.000098076 0.000018552
12 H : 0.000052136 -0.000082495 -0.000029510
13 H : 0.000060680 -0.000095565 0.000013718
14 H : 0.000101819 0.000014473 0.000044166
15 H : 0.000109556 0.000010462 -0.000008105
16 H : 0.000046605 0.000108332 -0.000007141
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 ... 0.0009339006
RMS gradient ... 0.0001347969
MAX gradient ... 0.0003528202
------------------
CARTESIAN GRADIENT
------------------
1 C : 0.000115860 0.000104585 0.000012755
2 C : -0.000027476 -0.000122236 0.000179547
3 C : 0.000113654 0.000371758 0.000116581
4 C : -0.000281473 -0.000114015 -0.000243437
5 C : 0.000220985 -0.000017549 0.000070157
6 C : -0.000066639 0.000006981 -0.000046425
7 H : -0.000069112 -0.000032783 0.000042727
8 H : 0.000030466 0.000083878 -0.000038913
9 H : -0.000036532 -0.000111925 -0.000047904
10 H : 0.000014006 -0.000054795 -0.000034587
11 H : 0.000049925 -0.000051223 -0.000078083
12 H : 0.000082966 -0.000007556 0.000056997
13 H : 0.000011133 0.000022131 0.000096568
14 H : -0.000135886 -0.000022643 0.000005492
15 H : -0.000024090 -0.000049162 -0.000028313
16 H : 0.000002214 -0.000005445 -0.000063162
Difference to translation invariance:
: 0.0000000000 0.0000000000 -0.0000000000
Difference to rotation invariance:
: 0.0000711055 0.0000693760 0.0000378616
Norm of the Cartesian gradient ... 0.0007384074
RMS gradient ... 0.0001065799
MAX gradient ... 0.0003717580
-------
TIMINGS
-------
Total SCF gradient time .... 0.466 sec
Densities .... 0.000 sec ( 0.1%)
One electron gradient .... 0.019 sec ( 4.1%)
RI-J Coulomb gradient .... 0.116 sec ( 24.9%)
XC gradient .... 0.289 sec ( 62.1%)
Maximum memory used throughout the entire SCFGRAD-calculation: 28.5 MB
------------------------------------------------------------------------------
ORCA GEOMETRY RELAXATION STEP
------------------------------------------------------------------------------
Reading the OPT-File .... done
Getting information on internals .... done
Copying old internal coords+grads .... done
Making the new internal coordinates .... (2022 redundants) done
Validating the new internal coordinates .... (2022 redundants) done
Calculating the B-matrix .... done
Calculating the G,G- and P matrices .... done
Transforming gradient to internals .... done
Projecting the internal gradient .... done
Number of atoms .... 16
Number of internal coordinates .... 78
Current Energy .... -234.163025302 Eh
Current gradient norm .... 0.000738407 Eh/bohr
Maximum allowed component of the step .... 0.300
Current trust radius .... 0.700
Updating the Hessian (BFGS) .... done
Forming the augmented Hessian .... done
Diagonalizing the augmented Hessian .... done
Last element of RFO vector .... 0.999914646
Lowest eigenvalues of augmented Hessian:
-0.000003576 0.003075143 0.005751632 0.016402830 0.029756649
Length of the computed step .... 0.013066358
The final length of the internal step .... 0.013066358
Converting the step to Cartesian space:
Initial RMS(Int)= 0.0014794737
Transforming coordinates:
Iter 0: RMS(Cart)= 0.0018957545 RMS(Int)= 0.7112105625
done
Storing new coordinates .... done
The predicted energy change is .... -0.000001788
Previously predicted energy change .... -0.000005057
Actually observed energy change .... -0.000006744
Ratio of predicted to observed change .... 1.333498403
New trust radius .... 0.700000000
.--------------------.
----------------------|Geometry convergence|-------------------------
Item value Tolerance Converged
---------------------------------------------------------------------
Energy change -0.0000067440 0.0000050000 NO
RMS gradient 0.0000579427 0.0001000000 YES
MAX gradient 0.0001686459 0.0003000000 YES
RMS step 0.0014794737 0.0020000000 YES
MAX step 0.0051821813 0.0040000000 NO
-------------------------------------------------------------------------
........................................................
Max(Bonds) 0.0003 Max(Angles) 0.08
Max(Dihed) 0.30 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) 1.5079 0.000046 -0.0000 1.5079
2. B(C 2,C 1) 1.5354 -0.000134 0.0003 1.5357
3. B(C 3,C 2) 1.5336 -0.000169 0.0000 1.5336
4. B(C 4,C 3) 1.5359 -0.000030 -0.0000 1.5359
5. B(C 5,C 4) 1.5081 0.000092 -0.0002 1.5079
6. B(C 5,C 0) 1.3491 -0.000008 0.0001 1.3492
7. B(H 6,C 0) 1.1038 -0.000002 -0.0000 1.1038
8. B(H 7,C 1) 1.1161 0.000005 -0.0001 1.1160
9. B(H 8,C 1) 1.1122 -0.000010 0.0000 1.1122
10. B(H 9,C 2) 1.1127 -0.000042 0.0001 1.1128
11. B(H 10,C 2) 1.1099 0.000033 -0.0001 1.1098
12. B(H 11,C 3) 1.1127 -0.000057 0.0001 1.1128
13. B(H 12,C 3) 1.1099 0.000030 -0.0000 1.1098
14. B(H 13,C 4) 1.1160 -0.000031 0.0001 1.1160
15. B(H 14,C 4) 1.1121 -0.000009 0.0001 1.1122
16. B(H 15,C 5) 1.1038 -0.000001 -0.0000 1.1038
17. A(C 1,C 0,C 5) 123.30 -0.000033 -0.00 123.29
18. A(C 1,C 0,H 6) 117.36 -0.000059 0.03 117.39
19. A(C 5,C 0,H 6) 119.34 0.000092 -0.03 119.31
20. A(C 0,C 1,H 8) 109.83 0.000102 -0.08 109.75
21. A(C 0,C 1,C 2) 112.22 -0.000014 -0.00 112.22
22. A(C 2,C 1,H 8) 110.44 -0.000038 -0.01 110.43
23. A(C 0,C 1,H 7) 109.12 -0.000087 0.08 109.20
24. A(H 7,C 1,H 8) 104.77 -0.000023 0.02 104.79
25. A(C 2,C 1,H 7) 110.19 0.000058 -0.00 110.19
26. A(C 3,C 2,H 9) 108.97 -0.000002 -0.01 108.96
27. A(C 1,C 2,H 9) 109.14 0.000011 -0.01 109.13
28. A(C 1,C 2,C 3) 111.08 0.000102 -0.04 111.04
29. A(H 9,C 2,H 10) 106.41 0.000047 -0.02 106.40
30. A(C 3,C 2,H 10) 110.76 -0.000164 0.06 110.82
31. A(C 1,C 2,H 10) 110.35 0.000005 0.02 110.37
32. A(C 2,C 3,C 4) 111.02 -0.000026 0.01 111.03
33. A(H 11,C 3,H 12) 106.43 0.000063 -0.05 106.39
34. A(C 4,C 3,H 12) 110.30 -0.000092 0.08 110.38
35. A(C 2,C 3,H 12) 110.78 -0.000006 0.03 110.80
36. A(C 4,C 3,H 11) 109.12 -0.000036 -0.00 109.12
37. A(C 2,C 3,H 11) 109.06 0.000102 -0.06 108.99
38. A(H 13,C 4,H 14) 104.86 0.000077 -0.08 104.78
39. A(C 3,C 4,H 14) 110.41 -0.000068 -0.00 110.41
40. A(C 5,C 4,H 13) 109.17 -0.000043 0.05 109.23
41. A(C 3,C 4,H 13) 110.12 -0.000003 0.04 110.16
42. A(C 5,C 4,H 14) 109.78 0.000050 -0.03 109.75
43. A(C 3,C 4,C 5) 112.22 -0.000007 0.01 112.24
44. A(C 4,C 5,H 15) 117.39 0.000018 -0.00 117.39
45. A(C 0,C 5,H 15) 119.29 -0.000001 0.01 119.29
46. A(C 0,C 5,C 4) 123.32 -0.000017 -0.00 123.32
47. D(H 7,C 1,C 0,C 5) -108.49 -0.000014 -0.16 -108.65
48. D(H 7,C 1,C 0,H 6) 71.59 -0.000006 -0.06 71.53
49. D(C 2,C 1,C 0,H 6) -165.98 -0.000003 -0.01 -165.99
50. D(H 8,C 1,C 0,C 5) 137.19 0.000005 -0.19 137.01
51. D(C 2,C 1,C 0,C 5) 13.94 -0.000011 -0.11 13.83
52. D(C 3,C 2,C 1,H 7) 77.67 -0.000088 0.09 77.76
53. D(C 3,C 2,C 1,C 0) -44.15 -0.000008 -0.01 -44.16
54. D(H 9,C 2,C 1,H 8) -46.89 -0.000034 0.05 -46.84
55. D(H 9,C 2,C 1,H 7) -162.16 -0.000019 0.03 -162.13
56. D(H 9,C 2,C 1,C 0) 76.02 0.000061 -0.06 75.95
57. D(C 3,C 2,C 1,H 8) -167.06 -0.000103 0.11 -166.95
58. D(C 4,C 3,C 2,H 10) -176.57 -0.000019 0.06 -176.51
59. D(C 4,C 3,C 2,H 9) -59.84 -0.000057 0.07 -59.77
60. D(H 11,C 3,C 2,C 1) -59.83 0.000014 0.06 -59.77
61. D(C 4,C 3,C 2,C 1) 60.43 0.000019 0.02 60.45
62. D(H 11,C 3,C 2,H 10) 63.17 -0.000024 0.11 63.27
63. D(H 11,C 3,C 2,H 9) 179.90 -0.000062 0.11 180.01
64. D(H 13,C 4,C 3,H 11) -162.04 0.000016 0.09 -161.95
65. D(H 13,C 4,C 3,C 2) 77.73 -0.000070 0.17 77.90
66. D(C 5,C 4,C 3,H 12) -167.30 0.000082 -0.03 -167.33
67. D(C 5,C 4,C 3,H 11) 76.12 0.000079 -0.01 76.10
68. D(H 13,C 4,C 3,H 12) -45.46 0.000020 0.08 -45.38
69. D(C 5,C 4,C 3,C 2) -44.11 -0.000008 0.07 -44.05
70. D(C 0,C 5,C 4,H 14) 137.12 0.000008 -0.22 136.91
71. D(C 0,C 5,C 4,H 13) -108.44 0.000104 -0.30 -108.74
72. D(C 0,C 5,C 4,C 3) 13.94 0.000065 -0.20 13.73
73. D(H 15,C 5,C 0,H 6) 1.31 -0.000023 0.04 1.35
74. D(H 15,C 5,C 0,C 1) -178.62 -0.000014 0.14 -178.48
75. D(C 4,C 5,C 0,H 6) -178.57 -0.000067 0.13 -178.44
76. D(H 15,C 5,C 4,C 3) -165.94 0.000021 -0.11 -166.05
77. D(C 4,C 5,C 0,C 1) 1.51 -0.000059 0.23 1.74
78. D(H 15,C 5,C 4,H 13) 71.68 0.000060 -0.21 71.47
----------------------------------------------------------------------------
Geometry step timings:
Preparation and reading OPT file: 0.000 s ( 1.797 %)
Internal coordinates : 0.000 s ( 1.537 %)
B/P matrices and projection : 0.002 s (36.841 %)
Hessian update/contruction : 0.000 s ( 5.935 %)
Making the step : 0.000 s ( 9.624 %)
Converting the step to Cartesian: 0.000 s ( 0.851 %)
Storing new data : 0.000 s ( 0.568 %)
Checking convergence : 0.000 s ( 0.615 %)
Final printing : 0.002 s (42.185 %)
Total time : 0.004 s
Time for energy+gradient : 4.126 s
Time for complete geometry iter : 4.711 s
*************************************************************
* GEOMETRY OPTIMIZATION CYCLE 19 *
*************************************************************
---------------------------------
CARTESIAN COORDINATES (ANGSTROEM)
---------------------------------
C -0.702913 1.349430 -0.348204
C -1.484843 0.062662 -0.267328
C -0.694178 -1.054631 0.429006
C 0.755281 -1.097051 -0.070171
C 1.476605 0.227925 0.218220
C 0.623506 1.426160 -0.113517
H -1.259002 2.265914 -0.611070
H -1.775705 -0.255340 -1.296754
H -2.448899 0.241128 0.257784
H -0.693207 -0.871032 1.526540
H -1.192989 -2.034107 0.275635
H 0.755101 -1.280469 -1.167729
H 1.305539 -1.944540 0.388797
H 1.776996 0.276503 1.291951
H 2.433301 0.279667 -0.346641
H 1.125409 2.407782 -0.166520
----------------------------
CARTESIAN COORDINATES (A.U.)
----------------------------
NO LB ZA FRAG MASS X Y Z
0 C 6.0000 0 12.011 -1.328314 2.550054 -0.658010
1 C 6.0000 0 12.011 -2.805947 0.118413 -0.505176
2 C 6.0000 0 12.011 -1.311806 -1.992963 0.810704
3 C 6.0000 0 12.011 1.427274 -2.073126 -0.132604
4 C 6.0000 0 12.011 2.790380 0.430715 0.412376
5 C 6.0000 0 12.011 1.178255 2.695053 -0.214517
6 H 1.0000 0 1.008 -2.379169 4.281958 -1.154754
7 H 1.0000 0 1.008 -3.355597 -0.482523 -2.450510
8 H 1.0000 0 1.008 -4.627749 0.455666 0.487142
9 H 1.0000 0 1.008 -1.309972 -1.646012 2.884743
10 H 1.0000 0 1.008 -2.254423 -3.843905 0.520874
11 H 1.0000 0 1.008 1.426934 -2.419736 -2.206687
12 H 1.0000 0 1.008 2.467111 -3.674649 0.734721
13 H 1.0000 0 1.008 3.358035 0.522515 2.441434
14 H 1.0000 0 1.008 4.598272 0.528493 -0.655057
15 H 1.0000 0 1.008 2.126715 4.550048 -0.314677
--------------------------------
INTERNAL COORDINATES (ANGSTROEM)
--------------------------------
C 0 0 0 0.000000000000 0.00000000 0.00000000
C 1 0 0 1.507889008007 0.00000000 0.00000000
C 2 1 0 1.535699877710 112.22182805 0.00000000
C 3 2 1 1.533592896943 111.04776782 315.83866388
C 4 3 2 1.535916550253 111.03233257 60.45202863
C 1 2 3 1.349204479187 123.29863650 13.83708484
H 1 2 3 1.103755151834 117.39269730 194.00885479
H 2 1 3 1.115995005722 109.19844133 237.51813078
H 2 1 3 1.112203642314 109.74765032 123.17164975
H 3 2 1 1.112785136016 109.12482925 75.95537854
H 3 2 1 1.109824196123 110.36699350 192.53590389
H 4 3 2 1.112777641282 108.99283442 300.22809790
H 4 3 2 1.109808377848 110.80110632 183.49025575
H 5 4 3 1.116016837733 110.15798507 77.90134411
H 5 4 3 1.112209928391 110.41043901 193.14832890
H 6 1 2 1.103765145711 119.29226403 181.52184513
---------------------------
INTERNAL COORDINATES (A.U.)
---------------------------
C 0 0 0 0.000000000000 0.00000000 0.00000000
C 1 0 0 2.849497265484 0.00000000 0.00000000
C 2 1 0 2.902052192769 112.22182805 0.00000000
C 3 2 1 2.898070576150 111.04776782 315.83866388
C 4 3 2 2.902461644536 111.03233257 60.45202863
C 1 2 3 2.549626964324 123.29863650 13.83708484
H 1 2 3 2.085794955871 117.39269730 194.00885479
H 2 1 3 2.108924927639 109.19844133 237.51813078
H 2 1 3 2.101760289124 109.74765032 123.17164975
H 3 2 1 2.102859152968 109.12482925 75.95537854
H 3 2 1 2.097263787471 110.36699350 192.53590389
H 4 3 2 2.102844989974 108.99283442 300.22809790
H 4 3 2 2.097233895265 110.80110632 183.49025575
H 5 4 3 2.108966184160 110.15798507 77.90134411
H 5 4 3 2.101772168087 110.41043901 193.14832890
H 6 1 2 2.085813841561 119.29226403 181.52184513
************************************************************
* 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 ... 16
Number of basis functions ... 134
Number of shells ... 66
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 ... 404
# of shells in Aux-J ... 140
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 = 66
=> 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 ... 2211
Shell pairs after pre-screening ... 2181
Total number of primitive shell pairs ... 7611
Primitive shell pairs kept ... 5925
la=0 lb=0: 732 shell pairs
la=1 lb=0: 818 shell pairs
la=1 lb=1: 250 shell pairs
la=2 lb=0: 228 shell pairs
la=2 lb=1: 132 shell pairs
la=2 lb=2: 21 shell pairs
Checking whether 4 symmetric matrices of dimension 134 fit in memory
:Max Core in MB = 4096.00
MB in use = 6.25
MB left = 4089.75
MB needed = 0.28
Data fit in memory = YES
Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.0 sec)
Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 235.396288621987 Eh
Diagonalization of the overlap matrix:
Smallest eigenvalue ... 1.076e-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 ... 68099
Total number of batches ... 1073
Average number of points per batch ... 63
Average number of grid points per atom ... 4256
Grids setup in 0.2 sec
Initializing property integral containers ... done ( 0.0 sec)
SHARK setup successfully completed in 0.3 seconds
Maximum memory used throughout the entire STARTUP-calculation: 18.1 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: 8.7 MB
************************************************************
* Program running with 10 parallel MPI-processes *
* working on a common directory *
************************************************************
----------------------------------------D-I-I-S--------------------------------------------
Iteration Energy (Eh) Delta-E RMSDP MaxDP DIISErr Damp Time(sec)
-------------------------------------------------------------------------------------------
*** Starting incremental Fock matrix formation ***
*** Initializing SOSCF ***
---------------------------------------S-O-S-C-F--------------------------------------
Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec)
--------------------------------------------------------------------------------------
1 -234.1498002195239110 0.00e+00 1.42e-04 8.21e-04 1.26e-04 0.1
*** Restarting incremental Fock matrix formation ***
2 -234.1498042739231096 -4.05e-06 6.23e-05 3.38e-04 1.22e-04 0.1
3 -234.1498046708333618 -3.97e-07 1.49e-05 9.39e-05 2.16e-05 0.1
4 -234.1498046522712571 1.86e-08 9.53e-06 8.17e-05 5.64e-05 0.1
5 -234.1498046778838216 -2.56e-08 6.14e-06 3.84e-05 1.22e-05 0.1
6 -234.1498046741546091 3.73e-09 3.60e-06 2.84e-05 1.31e-05 0.1
**** Energy Check signals convergence ****
*****************************************************
* SUCCESS *
* SCF CONVERGED AFTER 6 CYCLES *
*****************************************************
**** ENERGY FILE WAS UPDATED (orca.en.tmp) ****
----------------
TOTAL SCF ENERGY
----------------
Total Energy : -234.14980467984060 Eh -6371.54011 eV
Components:
Nuclear Repulsion : 235.39628862198663 Eh 6405.45866 eV
Electronic Energy : -469.54609330182723 Eh -12776.99877 eV
One Electron Energy: -780.41163182355365 Eh -21236.08012 eV
Two Electron Energy: 310.86553852172642 Eh 8459.08135 eV
Virial components:
Potential Energy : -465.36021915104277 Eh -12663.09534 eV
Kinetic Energy : 231.21041447120217 Eh 6291.55523 eV
Virial Ratio : 2.01271305280673
DFT components:
N(Alpha) : 22.999999888256 electrons
N(Beta) : 22.999999888256 electrons
N(Total) : 45.999999776512 electrons
E(X) : -34.355668487241 Eh
E(C) : -1.507078342663 Eh
E(XC) : -35.862746829904 Eh
---------------
SCF CONVERGENCE
---------------
Last Energy change ... -3.7292e-09 Tolerance : 1.0000e-08
Last MAX-Density change ... 2.8360e-05 Tolerance : 1.0000e-07
Last RMS-Density change ... 3.5998e-06 Tolerance : 5.0000e-09
Last DIIS Error ... 8.9252e-04 Tolerance : 5.0000e-07
Last Orbital Gradient ... 1.3095e-05 Tolerance : 1.0000e-05
Last Orbital Rotation ... 1.8244e-05 Tolerance : 1.0000e-05
Total SCF time: 0 days 0 hours 0 min 0 sec
Finished LeanSCF after 0.9 sec
Maximum memory used throughout the entire LEANSCF-calculation: 9.2 MB
-------------------------------------------------------------------------------
DFT DISPERSION CORRECTION
DFTD4 V3.4.0
-------------------------------------------------------------------------------
------------------------- ----------------
Dispersion correction -0.013222747
------------------------- ----------------
------------------------- --------------------
FINAL SINGLE POINT ENERGY -234.163027426606
------------------------- --------------------
************************************************************
* 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 ( 0.3 sec)
Dispersion correction ... done ( 0.0 sec)
-------------------
DISPERSION GRADIENT
-------------------
1 C : -0.000185642 0.000309950 -0.000084218
2 C : -0.000352717 -0.000014537 -0.000060974
3 C : -0.000164721 -0.000264758 0.000103808
4 C : 0.000180086 -0.000274685 -0.000013813
5 C : 0.000352447 0.000025490 0.000058987
6 C : 0.000167300 0.000330290 -0.000022304
7 H : -0.000052569 0.000102010 -0.000028010
8 H : -0.000102080 -0.000006279 -0.000045662
9 H : -0.000110020 0.000006446 0.000005197
10 H : -0.000047631 -0.000071098 0.000054922
11 H : -0.000055223 -0.000098096 0.000018627
12 H : 0.000052052 -0.000082422 -0.000029412
13 H : 0.000060697 -0.000095633 0.000013706
14 H : 0.000101887 0.000014479 0.000044242
15 H : 0.000109561 0.000010497 -0.000008109
16 H : 0.000046574 0.000108348 -0.000006988
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 ... 0.0009338467
RMS gradient ... 0.0001347892
MAX gradient ... 0.0003527167
------------------
CARTESIAN GRADIENT
------------------
1 C : -0.000020613 0.000084217 -0.000033166
2 C : -0.000008113 -0.000047873 0.000006971
3 C : 0.000095583 0.000085002 0.000006883
4 C : -0.000122689 -0.000007707 0.000020856
5 C : -0.000003292 0.000074684 -0.000052532
6 C : 0.000009082 0.000027336 0.000046791
7 H : -0.000006062 -0.000005577 0.000010073
8 H : 0.000022201 0.000044692 -0.000000713
9 H : -0.000009093 -0.000043483 0.000004954
10 H : 0.000037031 -0.000050171 -0.000014279
11 H : 0.000020168 -0.000022059 -0.000002478
12 H : 0.000029003 -0.000041949 0.000026596
13 H : -0.000037306 -0.000041712 -0.000006409
14 H : -0.000015299 -0.000024573 -0.000005828
15 H : 0.000014743 -0.000029675 0.000020797
16 H : -0.000005345 -0.000001153 -0.000028516
Difference to translation invariance:
: 0.0000000000 0.0000000000 0.0000000000
Difference to rotation invariance:
: 0.0000740416 0.0000657500 0.0000398681
Norm of the Cartesian gradient ... 0.0002715196
RMS gradient ... 0.0000391905
MAX gradient ... 0.0001226894
-------
TIMINGS
-------
Total SCF gradient time .... 0.507 sec
Densities .... 0.000 sec ( 0.1%)
One electron gradient .... 0.019 sec ( 3.7%)
RI-J Coulomb gradient .... 0.113 sec ( 22.2%)
XC gradient .... 0.343 sec ( 67.7%)
Maximum memory used throughout the entire SCFGRAD-calculation: 28.5 MB
------------------------------------------------------------------------------
ORCA GEOMETRY RELAXATION STEP
------------------------------------------------------------------------------
Reading the OPT-File .... done
Getting information on internals .... done
Copying old internal coords+grads .... done
Making the new internal coordinates .... (2022 redundants) done
Validating the new internal coordinates .... (2022 redundants) done
Calculating the B-matrix .... done
Calculating the G,G- and P matrices .... done
Transforming gradient to internals .... done
Projecting the internal gradient .... done
Number of atoms .... 16
Number of internal coordinates .... 78
Current Energy .... -234.163027427 Eh
Current gradient norm .... 0.000271520 Eh/bohr
Maximum allowed component of the step .... 0.300
Current trust radius .... 0.700
Updating the Hessian (BFGS) .... done
Forming the augmented Hessian .... done
Diagonalizing the augmented Hessian .... done
Last element of RFO vector .... 0.999990312
Lowest eigenvalues of augmented Hessian:
-0.000000470 0.003080278 0.005956774 0.013687298 0.029665096
Length of the computed step .... 0.004401947
The final length of the internal step .... 0.004401947
Converting the step to Cartesian space:
Initial RMS(Int)= 0.0004984223
Transforming coordinates:
Iter 0: RMS(Cart)= 0.0007320778 RMS(Int)= 0.0004981445
done
Storing new coordinates .... done
The predicted energy change is .... -0.000000235
Previously predicted energy change .... -0.000001788
Actually observed energy change .... -0.000002124
Ratio of predicted to observed change .... 1.188059110
New trust radius .... 0.700000000
.--------------------.
----------------------|Geometry convergence|-------------------------
Item value Tolerance Converged
---------------------------------------------------------------------
Energy change -0.0000021245 0.0000050000 YES
RMS gradient 0.0000304606 0.0001000000 YES
MAX gradient 0.0001543065 0.0003000000 YES
RMS step 0.0004984223 0.0020000000 YES
MAX step 0.0016766328 0.0040000000 YES
-------------------------------------------------------------------------
........................................................
Max(Bonds) 0.0002 Max(Angles) 0.03
Max(Dihed) 0.10 Max(Improp) 0.00
---------------------------------------------------------------------
***********************HURRAY********************
*** THE OPTIMIZATION HAS CONVERGED ***
*************************************************
---------------------------------------------------------------------------
Redundant Internal Coordinates
--- Optimized Parameters ---
(Angstroem and degrees)
Definition OldVal dE/dq Step FinalVal
----------------------------------------------------------------------------
1. B(C 1,C 0) 1.5079 0.000054 -0.0001 1.5078
2. B(C 2,C 1) 1.5357 0.000013 0.0000 1.5357
3. B(C 3,C 2) 1.5336 -0.000154 0.0002 1.5338
4. B(C 4,C 3) 1.5359 0.000036 -0.0000 1.5359
5. B(C 5,C 4) 1.5078 0.000044 -0.0001 1.5078
6. B(C 5,C 0) 1.3492 0.000027 -0.0000 1.3492
7. B(H 6,C 0) 1.1038 -0.000004 0.0000 1.1038
8. B(H 7,C 1) 1.1160 -0.000017 0.0000 1.1160
9. B(H 8,C 1) 1.1122 0.000002 0.0000 1.1122
10. B(H 9,C 2) 1.1128 -0.000022 0.0000 1.1128
11. B(H 10,C 2) 1.1098 0.000010 -0.0000 1.1098
12. B(H 11,C 3) 1.1128 -0.000021 0.0000 1.1128
13. B(H 12,C 3) 1.1098 0.000012 -0.0000 1.1098
14. B(H 13,C 4) 1.1160 -0.000010 0.0000 1.1160
15. B(H 14,C 4) 1.1122 0.000000 0.0000 1.1122
16. B(H 15,C 5) 1.1038 -0.000002 0.0000 1.1038
17. A(C 1,C 0,C 5) 123.30 -0.000046 0.01 123.31
18. A(C 1,C 0,H 6) 117.39 0.000016 0.00 117.39
19. A(C 5,C 0,H 6) 119.31 0.000030 -0.01 119.30
20. A(C 0,C 1,H 8) 109.75 0.000020 -0.03 109.72
21. A(C 0,C 1,C 2) 112.22 0.000027 -0.00 112.22
22. A(C 2,C 1,H 8) 110.42 -0.000033 0.00 110.42
23. A(C 0,C 1,H 7) 109.20 -0.000036 0.03 109.23
24. A(H 7,C 1,H 8) 104.79 0.000007 0.00 104.80
25. A(C 2,C 1,H 7) 110.19 0.000014 -0.00 110.19
26. A(C 3,C 2,H 9) 108.95 -0.000016 -0.00 108.95
27. A(C 1,C 2,H 9) 109.12 0.000025 -0.02 109.11
28. A(C 1,C 2,C 3) 111.05 0.000026 -0.01 111.04
29. A(H 9,C 2,H 10) 106.40 -0.000009 0.00 106.40
30. A(C 3,C 2,H 10) 110.82 -0.000045 0.03 110.84
31. A(C 1,C 2,H 10) 110.37 0.000019 0.00 110.37
32. A(C 2,C 3,C 4) 111.03 -0.000010 -0.00 111.03
33. A(H 11,C 3,H 12) 106.39 -0.000034 0.01 106.39
34. A(C 4,C 3,H 12) 110.38 0.000072 0.01 110.39
35. A(C 2,C 3,H 12) 110.80 -0.000046 0.02 110.82
36. A(C 4,C 3,H 11) 109.11 -0.000004 -0.01 109.10
37. A(C 2,C 3,H 11) 108.99 0.000021 -0.02 108.97
38. A(H 13,C 4,H 14) 104.78 -0.000023 -0.00 104.77
39. A(C 3,C 4,H 14) 110.41 -0.000033 0.00 110.41
40. A(C 5,C 4,H 13) 109.23 -0.000005 0.01 109.24
41. A(C 3,C 4,H 13) 110.16 -0.000032 0.02 110.17
42. A(C 5,C 4,H 14) 109.75 0.000056 -0.02 109.73
43. A(C 3,C 4,C 5) 112.24 0.000033 -0.01 112.23
44. A(C 4,C 5,H 15) 117.39 0.000022 -0.00 117.39
45. A(C 0,C 5,H 15) 119.29 0.000002 0.00 119.29
46. A(C 0,C 5,C 4) 123.32 -0.000024 0.00 123.32
47. D(H 7,C 1,C 0,C 5) -108.64 -0.000018 -0.05 -108.69
48. D(H 7,C 1,C 0,H 6) 71.53 -0.000014 -0.02 71.50
49. D(C 2,C 1,C 0,H 6) -165.99 -0.000004 -0.01 -166.00
50. D(H 8,C 1,C 0,C 5) 137.01 -0.000018 -0.05 136.96
51. D(C 2,C 1,C 0,C 5) 13.84 -0.000008 -0.03 13.80
52. D(C 3,C 2,C 1,H 7) 77.76 -0.000035 0.03 77.78
53. D(C 3,C 2,C 1,C 0) -44.16 -0.000017 -0.00 -44.17
54. D(H 9,C 2,C 1,H 8) -46.84 -0.000025 0.01 -46.83
55. D(H 9,C 2,C 1,H 7) -162.13 -0.000023 0.01 -162.12
56. D(H 9,C 2,C 1,C 0) 75.96 -0.000005 -0.03 75.93
57. D(C 3,C 2,C 1,H 8) -166.95 -0.000037 0.03 -166.92
58. D(C 4,C 3,C 2,H 10) -176.50 0.000001 0.04 -176.46
59. D(C 4,C 3,C 2,H 9) -59.77 -0.000045 0.06 -59.71
60. D(H 11,C 3,C 2,C 1) -59.77 -0.000011 0.07 -59.71
61. D(C 4,C 3,C 2,C 1) 60.45 -0.000009 0.03 60.48
62. D(H 11,C 3,C 2,H 10) 63.27 -0.000001 0.08 63.35
63. D(H 11,C 3,C 2,H 9) -179.99 -0.000048 0.10 -179.90
64. D(H 13,C 4,C 3,H 11) -161.95 0.000008 -0.04 -161.99
65. D(H 13,C 4,C 3,C 2) 77.90 -0.000010 0.00 77.90
66. D(C 5,C 4,C 3,H 12) -167.33 0.000012 -0.05 -167.38
67. D(C 5,C 4,C 3,H 11) 76.10 0.000014 -0.06 76.04
68. D(H 13,C 4,C 3,H 12) -45.38 0.000006 -0.03 -45.41
69. D(C 5,C 4,C 3,C 2) -44.05 -0.000004 -0.02 -44.07
70. D(C 0,C 5,C 4,H 14) 136.91 0.000021 -0.04 136.87
71. D(C 0,C 5,C 4,H 13) -108.74 0.000021 -0.04 -108.79
72. D(C 0,C 5,C 4,C 3) 13.73 -0.000000 -0.02 13.71
73. D(H 15,C 5,C 0,H 6) 1.35 -0.000016 0.02 1.37
74. D(H 15,C 5,C 0,C 1) -178.48 -0.000012 0.05 -178.43
75. D(C 4,C 5,C 0,H 6) -178.44 -0.000013 0.02 -178.41
76. D(H 15,C 5,C 4,C 3) -166.05 0.000002 -0.02 -166.07
77. D(C 4,C 5,C 0,C 1) 1.74 -0.000009 0.05 1.79
78. D(H 15,C 5,C 4,H 13) 71.47 0.000024 -0.04 71.43
----------------------------------------------------------------------------
Geometry step timings:
Preparation and reading OPT file: 0.000 s ( 0.841 %)
Internal coordinates : 0.000 s ( 1.173 %)
B/P matrices and projection : 0.001 s (28.999 %)
Hessian update/contruction : 0.001 s (10.677 %)
Making the step : 0.002 s (32.343 %)
Converting the step to Cartesian: 0.000 s ( 2.874 %)
Storing new data : 0.000 s ( 1.819 %)
Checking convergence : 0.000 s ( 1.975 %)
Final printing : 0.001 s (19.241 %)
Total time : 0.005 s
*******************************************************
*** FINAL ENERGY EVALUATION AT THE STATIONARY POINT ***
*** (AFTER 19 CYCLES) ***
*******************************************************
---------------------------------
CARTESIAN COORDINATES (ANGSTROEM)
---------------------------------
C -0.702780 1.349067 -0.348642
C -1.484823 0.062473 -0.267559
C -0.694234 -1.054700 0.429140
C 0.755359 -1.097025 -0.070272
C 1.476625 0.227852 0.218527
C 0.623492 1.425968 -0.113232
H -1.258693 2.265561 -0.611875
H -1.776100 -0.256012 -1.296736
H -2.448648 0.241560 0.257783
H -0.693134 -0.870301 1.526581
H -1.193269 -2.034128 0.276421
H 0.754585 -1.279497 -1.168033
H 1.305897 -1.944777 0.387800
H 1.777243 0.276328 1.292219
H 2.433228 0.279934 -0.346476
H 1.125252 2.407698 -0.165646
----------------------------
CARTESIAN COORDINATES (A.U.)
----------------------------
NO LB ZA FRAG MASS X Y Z
0 C 6.0000 0 12.011 -1.328063 2.549366 -0.658837
1 C 6.0000 0 12.011 -2.805909 0.118057 -0.505613
2 C 6.0000 0 12.011 -1.311911 -1.993095 0.810958
3 C 6.0000 0 12.011 1.427422 -2.073077 -0.132795
4 C 6.0000 0 12.011 2.790417 0.430577 0.412955
5 C 6.0000 0 12.011 1.178229 2.694689 -0.213978
6 H 1.0000 0 1.008 -2.378585 4.281289 -1.156276
7 H 1.0000 0 1.008 -3.356342 -0.483793 -2.450477
8 H 1.0000 0 1.008 -4.627274 0.456483 0.487139
9 H 1.0000 0 1.008 -1.309833 -1.644631 2.884821
10 H 1.0000 0 1.008 -2.254953 -3.843944 0.522360
11 H 1.0000 0 1.008 1.425958 -2.417899 -2.207262
12 H 1.0000 0 1.008 2.467787 -3.675095 0.732835
13 H 1.0000 0 1.008 3.358503 0.522184 2.441940
14 H 1.0000 0 1.008 4.598134 0.528998 -0.654745
15 H 1.0000 0 1.008 2.126419 4.549890 -0.313026
--------------------------------
INTERNAL COORDINATES (ANGSTROEM)
--------------------------------
C 0 0 0 0.000000000000 0.00000000 0.00000000
C 1 0 0 1.507808962561 0.00000000 0.00000000
C 2 1 0 1.535740131809 112.21697069 0.00000000
C 3 2 1 1.533793704669 111.03224458 315.83656398
C 4 3 2 1.535879988868 111.02662590 60.48391808
C 1 2 3 1.349196329575 123.30542410 13.80368264
H 1 2 3 1.103762617019 117.39451343 194.00245513
H 2 1 3 1.116011493113 109.22554283 237.50303084
H 2 1 3 1.112211557694 109.72270684 123.15229522
H 3 2 1 1.112825719987 109.10819248 75.93051864
H 3 2 1 1.109791680472 110.37018544 192.50941310
H 4 3 2 1.112823438022 108.96955495 300.29373493
H 4 3 2 1.109776568515 110.82582618 183.54468405
H 5 4 3 1.116036162324 110.17351872 77.90295553
H 5 4 3 1.112218132630 110.41261168 193.15570907
H 6 1 2 1.103768349991 119.29294008 181.57290983
---------------------------
INTERNAL COORDINATES (A.U.)
---------------------------
C 0 0 0 0.000000000000 0.00000000 0.00000000
C 1 0 0 2.849346001512 0.00000000 0.00000000
C 2 1 0 2.902128261990 112.21697069 0.00000000
C 3 2 1 2.898450047758 111.03224458 315.83656398
C 4 3 2 2.902392553531 111.02662590 60.48391808
C 1 2 3 2.549611563789 123.30542410 13.80368264
H 1 2 3 2.085809063026 117.39451343 194.00245513
H 2 1 3 2.108956084292 109.22554283 237.50303084
H 2 1 3 2.101775247023 109.72270684 123.15229522
H 3 2 1 2.102935845560 109.10819248 75.93051864
H 3 2 1 2.097202341796 110.37018544 192.50941310
H 4 3 2 2.102931533271 108.96955495 300.29373493
H 4 3 2 2.097173784336 110.82582618 183.54468405
H 5 4 3 2.109002702346 110.17351872 77.90295553
H 5 4 3 2.101787671852 110.41261168 193.15570907
H 6 1 2 2.085819896773 119.29294008 181.57290983
---------------------
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
Atom 14H basis set group => 2
Atom 15H 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
Atom 14H basis set group => 2
Atom 15H 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 ... 16
Number of basis functions ... 134
Number of shells ... 66
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 ... 404
# of shells in Aux-J ... 140
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 = 66
=> 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 ... 2211
Shell pairs after pre-screening ... 2181
Total number of primitive shell pairs ... 7611
Primitive shell pairs kept ... 5925
la=0 lb=0: 732 shell pairs
la=1 lb=0: 818 shell pairs
la=1 lb=1: 250 shell pairs
la=2 lb=0: 228 shell pairs
la=2 lb=1: 132 shell pairs
la=2 lb=2: 21 shell pairs
Checking whether 4 symmetric matrices of dimension 134 fit in memory
:Max Core in MB = 4096.00
MB in use = 6.25
MB left = 4089.75
MB needed = 0.28
Data fit in memory = YES
Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.0 sec)
Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 235.398910355596 Eh
Diagonalization of the overlap matrix:
Smallest eigenvalue ... 1.076e-03
Time for diagonalization ... 0.002 sec
Threshold for overlap eigenvalues ... 1.000e-07
Number of eigenvalues below threshold ... 0
Time for construction of square roots ... 0.000 sec
Total time needed ... 0.002 sec
-------------------
DFT GRID GENERATION
-------------------
General Integration Accuracy IntAcc ... 4.388
Radial Grid Type RadialGrid ... OptM3 with GC (2021)
Angular Grid (max. ang.) AngularGrid ... 4 (Lebedev-302)
Angular grid pruning method GridPruning ... 4 (adaptive)
Weight generation scheme WeightScheme... mBecke (2022)
Basis function cutoff BFCut ... 1.0000e-11
Integration weight cutoff WCut ... 1.0000e-14
Partially contracted basis set ... off
Rotationally invariant grid construction ... off
Angular grids for H and He will be reduced by one unit
Total number of grid points ... 68099
Total number of batches ... 1073
Average number of points per batch ... 63
Average number of grid points per atom ... 4256
Grids setup in 0.2 sec
Initializing property integral containers ... done ( 0.0 sec)
SHARK setup successfully completed in 0.3 seconds
Maximum memory used throughout the entire STARTUP-calculation: 18.1 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 .... 404
General Settings:
Integral files IntName .... orca
Hartree-Fock type HFTyp .... RHF
Total Charge Charge .... 0
Multiplicity Mult .... 1
Number of Electrons NEL .... 46
Basis Dimension Dim .... 134
Nuclear Repulsion ENuc .... 235.3989103556 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: 8.7 MB
************************************************************
* Program running with 10 parallel MPI-processes *
* working on a common directory *
************************************************************
-------------------------------------------------------------------------------------------
ORCA LEAN-SCF
memory conserving SCF solver
-------------------------------------------------------------------------------------------
----------------------------------------D-I-I-S--------------------------------------------
Iteration Energy (Eh) Delta-E RMSDP MaxDP DIISErr Damp Time(sec)
-------------------------------------------------------------------------------------------
*** Starting incremental Fock matrix formation ***
*** Initializing SOSCF ***
---------------------------------------S-O-S-C-F--------------------------------------
Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec)
--------------------------------------------------------------------------------------
1 -234.1498041454742349 0.00e+00 4.11e-05 2.22e-04 3.42e-05 0.1
*** Restarting incremental Fock matrix formation ***
2 -234.1498045896179008 -4.44e-07 1.85e-05 9.04e-05 3.40e-05 0.1
3 -234.1498046287520935 -3.91e-08 4.63e-06 3.35e-05 5.27e-06 0.1
4 -234.1498046290883224 -3.36e-10 2.66e-06 1.92e-05 7.66e-06 0.1
**** Energy Check signals convergence ****
*****************************************************
* SUCCESS *
* SCF CONVERGED AFTER 4 CYCLES *
*****************************************************
**** ENERGY FILE WAS UPDATED (orca.en.tmp) ****
----------------
TOTAL SCF ENERGY
----------------
Total Energy : -234.14980463249154 Eh -6371.54011 eV
Components:
Nuclear Repulsion : 235.39891035559620 Eh 6405.53000 eV
Electronic Energy : -469.54871498808774 Eh -12777.07011 eV
One Electron Energy: -780.41688429179510 Eh -21236.22305 eV
Two Electron Energy: 310.86816930370736 Eh 8459.15294 eV
Virial components:
Potential Energy : -465.36009102537776 Eh -12663.09186 eV
Kinetic Energy : 231.21028639288619 Eh 6291.55175 eV
Virial Ratio : 2.01271361359161
DFT components:
N(Alpha) : 23.000000315064 electrons
N(Beta) : 23.000000315064 electrons
N(Total) : 46.000000630129 electrons
E(X) : -34.355626988439 Eh
E(C) : -1.507078838692 Eh
E(XC) : -35.862705827130 Eh
---------------
SCF CONVERGENCE
---------------
Last Energy change ... 3.3623e-10 Tolerance : 1.0000e-08
Last MAX-Density change ... 1.9231e-05 Tolerance : 1.0000e-07
Last RMS-Density change ... 2.6619e-06 Tolerance : 5.0000e-09
Last DIIS Error ... 2.4604e-04 Tolerance : 5.0000e-07
Last Orbital Gradient ... 7.6595e-06 Tolerance : 1.0000e-05
Last Orbital Rotation ... 1.2342e-05 Tolerance : 1.0000e-05
----------------
ORBITAL ENERGIES
----------------
NO OCC E(Eh) E(eV)
0 2.0000 -9.895883 -269.2807
1 2.0000 -9.895864 -269.2801
2 2.0000 -9.892732 -269.1949
3 2.0000 -9.892699 -269.1940
4 2.0000 -9.888753 -269.0866
5 2.0000 -9.888333 -269.0752
6 2.0000 -0.745083 -20.2747
7 2.0000 -0.659702 -17.9514
8 2.0000 -0.655577 -17.8391
9 2.0000 -0.544761 -14.8237
10 2.0000 -0.527142 -14.3443
11 2.0000 -0.446809 -12.1583
12 2.0000 -0.436425 -11.8757
13 2.0000 -0.389431 -10.5969
14 2.0000 -0.374030 -10.1779
15 2.0000 -0.356888 -9.7114
16 2.0000 -0.341444 -9.2912
17 2.0000 -0.333208 -9.0671
18 2.0000 -0.329533 -8.9670
19 2.0000 -0.280753 -7.6397
20 2.0000 -0.273644 -7.4462
21 2.0000 -0.263102 -7.1594
22 2.0000 -0.206446 -5.6177
23 0.0000 -0.011105 -0.3022
24 0.0000 0.033196 0.9033
25 0.0000 0.065773 1.7898
26 0.0000 0.071479 1.9450
27 0.0000 0.076217 2.0740
28 0.0000 0.103140 2.8066
29 0.0000 0.106611 2.9010
30 0.0000 0.111378 3.0308
31 0.0000 0.127202 3.4613
32 0.0000 0.131069 3.5666
33 0.0000 0.142064 3.8658
*Only the first 10 virtual orbitals were printed.
********************************
* MULLIKEN POPULATION ANALYSIS *
********************************
-----------------------
MULLIKEN ATOMIC CHARGES
-----------------------
0 C : -0.086790
1 C : 0.040311
2 C : -0.032769
3 C : -0.032613
4 C : 0.040013
5 C : -0.086543
6 H : -0.000285
7 H : 0.026536
8 H : 0.020308
9 H : 0.020175
10 H : 0.012435
11 H : 0.020154
12 H : 0.012448
13 H : 0.026544
14 H : 0.020359
15 H : -0.000283
Sum of atomic charges: -0.0000000
--------------------------------
MULLIKEN REDUCED ORBITAL CHARGES
--------------------------------
0 C s : 3.166289 s : 3.166289
pz : 1.009425 p : 2.888920
px : 0.971256
py : 0.908240
dz2 : 0.002291 d : 0.031581
dxz : 0.006367
dyz : 0.002930
dx2y2 : 0.008752
dxy : 0.011241
1 C s : 2.965868 s : 2.965868
pz : 0.995697 p : 2.960787
px : 1.000643
py : 0.964447
dz2 : 0.006813 d : 0.033034
dxz : 0.005861
dyz : 0.005838
dx2y2 : 0.007673
dxy : 0.006850
2 C s : 3.040421 s : 3.040421
pz : 1.002487 p : 2.959683
px : 0.966807
py : 0.990389
dz2 : 0.009466 d : 0.032665
dxz : 0.005094
dyz : 0.003194
dx2y2 : 0.006729
dxy : 0.008182
3 C s : 3.040280 s : 3.040280
pz : 0.998496 p : 2.959673
px : 0.967648
py : 0.993529
dz2 : 0.008365 d : 0.032659
dxz : 0.004826
dyz : 0.004246
dx2y2 : 0.006626
dxy : 0.008596
4 C s : 2.965946 s : 2.965946
pz : 0.999423 p : 2.961011
px : 1.000850
py : 0.960738
dz2 : 0.007110 d : 0.033030
dxz : 0.005931
dyz : 0.004890
dx2y2 : 0.008034
dxy : 0.007065
5 C s : 3.166155 s : 3.166155
pz : 1.009863 p : 2.888808
px : 0.975785
py : 0.903160
dz2 : 0.002883 d : 0.031580
dxz : 0.006549
dyz : 0.002127
dx2y2 : 0.009094
dxy : 0.010927
6 H s : 0.978200 s : 0.978200
pz : 0.005450 p : 0.022085
px : 0.006271
py : 0.010364
7 H s : 0.951325 s : 0.951325
pz : 0.011743 p : 0.022139
px : 0.005475
py : 0.004921
8 H s : 0.957740 s : 0.957740
pz : 0.006955 p : 0.021952
px : 0.010615
py : 0.004381
9 H s : 0.958196 s : 0.958196
pz : 0.012484 p : 0.021629
px : 0.004238
py : 0.004907
10 H s : 0.965985 s : 0.965985
pz : 0.004955 p : 0.021580
px : 0.005744
py : 0.010881
11 H s : 0.958216 s : 0.958216
pz : 0.012671 p : 0.021630
px : 0.004272
py : 0.004687
12 H s : 0.965973 s : 0.965973
pz : 0.006312 p : 0.021579
px : 0.006130
py : 0.009138
13 H s : 0.951320 s : 0.951320
pz : 0.012471 p : 0.022137
px : 0.005519
py : 0.004147
14 H s : 0.957688 s : 0.957688
pz : 0.007344 p : 0.021953
px : 0.010538
py : 0.004071
15 H s : 0.978196 s : 0.978196
pz : 0.004932 p : 0.022087
px : 0.005791
py : 0.011364
*******************************
* LOEWDIN POPULATION ANALYSIS *
*******************************
----------------------
LOEWDIN ATOMIC CHARGES
----------------------
0 C : -0.052528
1 C : -0.050688
2 C : -0.045226
3 C : -0.045230
4 C : -0.050717
5 C : -0.052531
6 H : 0.025764
7 H : 0.035084
8 H : 0.034150
9 H : 0.026913
10 H : 0.026540
11 H : 0.026893
12 H : 0.026550
13 H : 0.035086
14 H : 0.034173
15 H : 0.025767
-------------------------------
LOEWDIN REDUCED ORBITAL CHARGES
-------------------------------
0 C s : 2.881570 s : 2.881570
pz : 0.992470 p : 3.086928
px : 1.073737
py : 1.020721
dz2 : 0.005615 d : 0.084030
dxz : 0.013780
dyz : 0.005799
dx2y2 : 0.026050
dxy : 0.032787
1 C s : 2.844230 s : 2.844230
pz : 1.052939 p : 3.120417
px : 1.034949
py : 1.032529
dz2 : 0.017192 d : 0.086041
dxz : 0.015815
dyz : 0.014583
dx2y2 : 0.018199
dxy : 0.020252
2 C s : 2.848096 s : 2.848096
pz : 1.051531 p : 3.113234
px : 1.025397
py : 1.036305
dz2 : 0.024615 d : 0.083896
dxz : 0.011997
dyz : 0.008277
dx2y2 : 0.018386
dxy : 0.020621
3 C s : 2.848114 s : 2.848114
pz : 1.058486 p : 3.113236
px : 1.026347
py : 1.028403
dz2 : 0.022682 d : 0.083880
dxz : 0.011258
dyz : 0.010049
dx2y2 : 0.018345
dxy : 0.021546
4 C s : 2.844249 s : 2.844249
pz : 1.056395 p : 3.120439
px : 1.035119
py : 1.028925
dz2 : 0.019662 d : 0.086029
dxz : 0.015770
dyz : 0.010055
dx2y2 : 0.019473
dxy : 0.021068
5 C s : 2.881556 s : 2.881556
pz : 0.992392 p : 3.086943
px : 1.073383
py : 1.021168
dz2 : 0.006661 d : 0.084033
dxz : 0.013984
dyz : 0.004188
dx2y2 : 0.026878
dxy : 0.032322
6 H s : 0.907649 s : 0.907649
pz : 0.016126 p : 0.066587
px : 0.017919
py : 0.032542
7 H s : 0.900811 s : 0.900811
pz : 0.035240 p : 0.064106
px : 0.014216
py : 0.014650
8 H s : 0.901624 s : 0.901624
pz : 0.018572 p : 0.064227
px : 0.032316
py : 0.013338
9 H s : 0.909032 s : 0.909032
pz : 0.038448 p : 0.064054
px : 0.012639
py : 0.012968
10 H s : 0.909213 s : 0.909213
pz : 0.012832 p : 0.064246
px : 0.018230
py : 0.033184
11 H s : 0.909052 s : 0.909052
pz : 0.038531 p : 0.064056
px : 0.012611
py : 0.012913
12 H s : 0.909200 s : 0.909200
pz : 0.016855 p : 0.064250
px : 0.019381
py : 0.028014
13 H s : 0.900812 s : 0.900812
pz : 0.037169 p : 0.064102
px : 0.014358
py : 0.012575
14 H s : 0.901598 s : 0.901598
pz : 0.019541 p : 0.064229
px : 0.032008
py : 0.012680
15 H s : 0.907648 s : 0.907648
pz : 0.014622 p : 0.066585
px : 0.016600
py : 0.035363
*****************************
* 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 6.0868 6.0000 -0.0868 4.0270 4.0270 0.0000
1 C 5.9597 6.0000 0.0403 3.9959 3.9959 0.0000
2 C 6.0328 6.0000 -0.0328 4.1032 4.1032 0.0000
3 C 6.0326 6.0000 -0.0326 4.1030 4.1030 0.0000
4 C 5.9600 6.0000 0.0400 3.9961 3.9961 -0.0000
5 C 6.0865 6.0000 -0.0865 4.0269 4.0269 -0.0000
6 H 1.0003 1.0000 -0.0003 0.9805 0.9805 -0.0000
7 H 0.9735 1.0000 0.0265 0.9783 0.9783 -0.0000
8 H 0.9797 1.0000 0.0203 0.9765 0.9765 0.0000
9 H 0.9798 1.0000 0.0202 0.9753 0.9753 -0.0000
10 H 0.9876 1.0000 0.0124 0.9737 0.9737 0.0000
11 H 0.9798 1.0000 0.0202 0.9753 0.9753 0.0000
12 H 0.9876 1.0000 0.0124 0.9737 0.9737 0.0000
13 H 0.9735 1.0000 0.0265 0.9783 0.9783 0.0000
14 H 0.9796 1.0000 0.0204 0.9765 0.9765 -0.0000
15 H 1.0003 1.0000 -0.0003 0.9805 0.9805 -0.0000
Mayer bond orders larger than 0.100000
B( 0-C , 1-C ) : 1.0438 B( 0-C , 5-C ) : 1.9299 B( 0-C , 6-H ) : 0.9534
B( 1-C , 2-C ) : 1.0943 B( 1-C , 7-H ) : 0.9126 B( 1-C , 8-H ) : 0.9221
B( 2-C , 3-C ) : 1.0872 B( 2-C , 9-H ) : 0.9400 B( 2-C , 10-H ) : 0.9305
B( 3-C , 4-C ) : 1.0942 B( 3-C , 11-H ) : 0.9400 B( 3-C , 12-H ) : 0.9305
B( 4-C , 5-C ) : 1.0439 B( 4-C , 13-H ) : 0.9126 B( 4-C , 14-H ) : 0.9221
B( 5-C , 15-H ) : 0.9534
-------
TIMINGS
-------
Total SCF time: 0 days 0 hours 0 min 0 sec
Total time .... 0.767 sec
Sum of individual times .... 0.704 sec ( 91.8%)
SCF preparation .... 0.389 sec ( 50.7%)
Fock matrix formation .... 0.257 sec ( 33.5%)
Startup .... 0.001 sec ( 0.4% of F)
Split-RI-J .... 0.085 sec ( 33.3% of F)
XC integration .... 0.207 sec ( 80.7% of F)
XC Preparation .... 0.000 sec ( 0.0% of XC)
Basis function eval. .... 0.061 sec ( 29.5% of XC)
Density eval. .... 0.031 sec ( 15.1% of XC)
XC-Functional eval. .... 0.011 sec ( 5.4% of XC)
XC-Potential eval. .... 0.040 sec ( 19.5% of XC)
Diagonalization .... 0.000 sec ( 0.0%)
Density matrix formation .... 0.003 sec ( 0.4%)
Total Energy calculation .... 0.002 sec ( 0.3%)
Population analysis .... 0.033 sec ( 4.3%)
Orbital Transformation .... 0.003 sec ( 0.4%)
Orbital Orthonormalization .... 0.000 sec ( 0.0%)
DIIS solution .... 0.004 sec ( 0.5%)
SOSCF solution .... 0.013 sec ( 1.7%)
Finished LeanSCF after 0.8 sec
Maximum memory used throughout the entire LEANSCF-calculation: 9.3 MB
-------------------------------------------------------------------------------
DFT DISPERSION CORRECTION
DFTD4 V3.4.0
-------------------------------------------------------------------------------
The PBE functional is recognized
Active option DFTDOPT ... 5
------------------------- ----------------
Dispersion correction -0.013223094
------------------------- ----------------
------------------------- --------------------
FINAL SINGLE POINT ENERGY -234.163027726581
------------------------- --------------------
*** OPTIMIZATION RUN DONE ***
************************************************************
* Program running with 10 parallel MPI-processes *
* working on a common directory *
************************************************************
------------------------------------------------------------------------------
ORCA PROPERTY CALCULATIONS
------------------------------------------------------------------------------
GBWName ... orca.gbw
Number of atoms ... 16
Number of basis functions ... 134
Max core memory ... 4096 MB
Electric properties:
Dipole moment ... YES
Quadrupole moment ... NO
Static polarizability (Dipole/Dipole) ... NO
Static polarizability (Dipole/Quad.) ... NO
Static polarizability (Quad./Quad.) ... NO
Static polarizability (Velocity) ... NO
Static hyperpolarizability ... NO
Atomic electric properties:
Dipole moment ... NO
Quadrupole moment ... NO
Static polarizability ... NO
Choice of electric origin ... Center of mass
Position of electric origin ... -0.006672 0.231257 -0.038483
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 : -234.1498046324915379 Eh
Basis : AO
X Y Z
Electronic contribution: -0.054434823 1.888127557 -0.314345066
Nuclear contribution : 0.057856495 -2.005254000 0.333693739
-----------------------------------------
Total Dipole Moment : 0.003421671 -0.117126443 0.019348672
-----------------------------------------
Magnitude (a.u.) : 0.118763136
Magnitude (Debye) : 0.301871903
--------------------
Rotational spectrum
--------------------
Rotational constants in cm-1: 0.156633 0.150076 0.084424
Rotational constants in MHz : 4695.726087 4499.179341 2530.957020
Dipole components along the rotational axes:
x,y,z [a.u.] : 0.000233 -0.118763 -0.000165
x,y,z [Debye]: 0.000591 -0.301871 -0.000420
Dipole moment calculation done in 0.0 sec
Maximum memory used throughout the entire PROP-calculation: 7.4 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 ... 79.732 sec (= 1.329 min)
Startup calculation ... 18.180 sec (= 0.303 min) 22.8 %
SCF iterations ... 40.347 sec (= 0.672 min) 50.6 %
Property calculations ... 0.634 sec (= 0.011 min) 0.8 %
SCF Gradient evaluation ... 20.471 sec (= 0.341 min) 25.7 %
Geometry relaxation ... 0.100 sec (= 0.002 min) 0.1 %
****ORCA TERMINATED NORMALLY****
TOTAL RUN TIME: 0 days 0 hours 1 minutes 32 seconds 937 msec
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