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*****************
* O R C A *
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,#####'' ,,,,##########,,,, '''####''' '####
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' ,,###'''' '''############,,,
,,##'' '''############,,,, ,,,,,,###''
,#'' '''#######################'''
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,#' '#, ## ## ,#' '#, #''# ,####, ,#,
## ## ## ,#' ## #' '# #' ,# #
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'#, ,#' ## ## '#, ,#' ,# #, #, # #
'#######' ## ## '#######' #' '# '####' # #
#########################################################
# -***- #
# Department of theory and spectroscopy #
# #
# Frank Neese #
# #
# Directorship, Architecture, Infrastructure #
# SHARK, DRIVERS #
# Core code/Algorithms in most modules #
# #
# Max Planck Institute fuer Kohlenforschung #
# Kaiser Wilhelm Platz 1 #
# D-45470 Muelheim/Ruhr #
# Germany #
# #
# All rights reserved #
# -***- #
#########################################################
Program Version 6.1.0 - RELEASE -
(GIT: $679e74b$)
($2025-06-10 18:02:51 +0200$)
With contributions from (in alphabetic order):
[Max-Planck-Institut fuer Kohlenforschung]
Daniel Aravena : Magnetic Suceptibility
Michael Atanasov : Ab Initio Ligand Field Theory (pilot matlab implementation)
Alexander A. Auer : GIAO ZORA, VPT2 properties, NMR spectrum
Ute Becker : All parallelization in ORCA, NUMFREQ, NUMCALC
Giovanni Bistoni : ED, misc. LED, open-shell LED, HFLD
Dmytro Bykov : pre 5.0 version of the SCF Hessian
Marcos Casanova-Páez : Triplet and SCS-CIS(D). UHF-(DLPNO)-IP/EA/STEOM-CCSD. UHF-CVS-IP/STEOM-CCSD
Vijay G. Chilkuri : MRCI spin determinant printing, contributions to CSF-ICE
Pauline Colinet : FMM embedding
Dipayan Datta : RHF DLPNO-CCSD density
Achintya Kumar Dutta : EOM-CC, STEOM-CC
Nicolas Foglia : Exact transition moments, OPA infrastructure, MCD improvements
Dmitry Ganyushin : Spin-Orbit,Spin-Spin,Magnetic field MRCI
Miquel Garcia-Rates : C-PCM and meta-GGA Hessian, CCSD/C-PCM, Gaussian charge scheme
Tiago L. C. Gouveia : GS-ROHF, GS-ROCIS
Yang Guo : DLPNO-NEVPT2, F12-NEVPT2, CIM, IAO-localization
Andreas Hansen : Spin unrestricted coupled pair/coupled cluster methods
Ingolf Harden : AUTO-CI MPn and infrastructure
Benjamin Helmich-Paris : MC-RPA, TRAH-(SCF,CASSCF), AVAS, COSX integrals, SCF dyn. polar., MC-PDFT, srDFT
Lee Huntington : MR-EOM, pCC
Robert Izsak : Overlap fitted RIJCOSX, COSX-SCS-MP3, EOM
Riya Kayal : Wick's Theorem for AUTO-CI, AUTO-CI UHF-CCSDT
Emily Kempfer : AUTO-CI RHF CISDT and CCSDT, approximate NEVPT4
Christian Kollmar : KDIIS, OOCD, Brueckner-CCSD(T), CCSD density, CASPT2, CASPT2-K, improved NEVPT2
Axel Koslowski : Symmetry handling
Simone Kossmann : meta-GGA functionals, TD-DFT gradient, OOMP2, (MP2 Hessian; deprecated post 5.0)
Lucas Lang : DCDCAS, Hyperfine gauge corrections, ICE-SOC+SSC
Marvin Lechner : AUTO-CI (C++ implementation), FIC-MRCC
Spencer Leger : CASSCF response
Dagmar Lenk : GEPOL surface, SMD, ORCA-2-JSON
Dimitrios Liakos : Extrapolation schemes; Compound Job, Property file
Dimitrios Manganas : Further ROCIS development; embedding schemes. LFT, Crystal Embedding
Dimitrios Pantazis : SARC Basis sets
Anastasios Papadopoulos: AUTO-CI, single reference methods and gradients
Taras Petrenko : pre 6.0 DFT Hessian and TD-DFT gradient, ECA, NRVS
Petra Pikulova : Analytic Raman intensities
Peter Pinski : DLPNO-MP2, DLPNO-MP2 Gradient
Shashank Vittal Rao : ES-AILFT, MagRelax
Christoph Reimann : Effective Core Potentials
Marius Retegan : Local ZFS, SOC
Christoph Riplinger : Optimizer, TS searches, QM/MM, DLPNO-CCSD(T), (RO)-DLPNO pert. Triples
Michael Roemelt : Original ROCIS implementation, recursive CI coupling coefficients
Masaaki Saitow : Open-shell DLPNO-CCSD energy and density
Barbara Sandhoefer : DKH picture change effects
Yorick L. A. Schmerwitz: GMF and freeze-and-release deltaSCF, NEB S-IDPP initial path
Kantharuban Sivalingam : CASSCF convergence/infrastructure, NEVPT2, NEVPT3, NEVPT4(SD), FIC-MRCI and CEPA variants
Bernardo de Souza : ESD, SOC TD-DFT
Georgi L. Stoychev : AutoAux, RI-MP2 NMR, DLPNO-MP2 response, X2C
Van Anh Tran : RI-MP2 g-tensors
Willem Van den Heuvel : Paramagnetic NMR
Zikuan Wang : NOTCH, Electric field optimization
Frank Wennmohs : Technical directorship and infrastructure
Hang Xu : AUTO-CI-Response properties
[FACCTs GmbH]
Markus Bursch, Nicolas Foglia, Miquel Garcia-Rates, Ingolf Harden, Hagen Neugebauer, Anastasios Papadopoulos,
Christoph Riplinger, Bernardo de Souza, Georgi L. Stoychev
APM, various basis sets, CI-OPT, improved COSX, DLPNO-Multilevel,
DOCKER, DRACO, updates on ESD, Fragmentator, GOAT, IRC, LR-CPCM, L-BFGS, MBIS, meta-GGA TD-DFT gradient, ML-optimized integration grids,
MM, NACMEs, nearIR, NEB, NEB-TS, NL-DFT gradient (VV10), 2- and 3-layer-ONIOM, interface openCOSMO-RS, QMMM,
Crystal-QMMM, RESP, rigid body optimization, SF, symmetry and pop. for TD-DFT, various functionals, SOLVATOR
[Other institutions]
V. Asgeirsson : NEB
Christoph Bannwarth : sTDA-DFT, sTD-DFT, PBEh-3c, B97-3c, D3
Giovanni Bistoni : ETS/NOCV, ADLD/ADEX, COVALED
Martin Brehm : Molecular dynamics
Ronald Cardenas : ETS/NOCV
Martina Colucci : COVALED
Sebastian Ehlert : rSCAN, r2SCAN, r2SCAN-3c, D4, dhf basis sets
Marvin Friede : D4 for Fr, Ra, Ac-Lr
Lars Goerigk : TD-DFT with DH, B97 family of functionals
Stefan Grimme : VdW corrections, initial TS optimization, DFT functionals, gCP, sTDA/sTD-DF
Waldemar Hujo : DFT-NL
H. Jonsson : NEB
Holger Kruse : gCP
Marcel Mueller : wB97X-3c, vDZP basis set
Hagen Neugebauer : wr2SCAN, Native XTB
Gianluca Regni : ADLD/ADEX
Tobias Risthaus : pre 6.0 range-separated hybrid DFT and stability analysis
Lukas Wittmann : regularized MP2, r2SCAN double-hybrids, wr2SCAN
We gratefully acknowledge several colleagues who have allowed us to
interface, adapt or use parts of their codes:
Ed Valeev, F. Pavosevic, A. Kumar : LibInt (2-el integral package), F12 methods
Garnet Chan, S. Sharma, J. Yang, R. Olivares : DMRG
Ulf Ekstrom : XCFun DFT Library
Mihaly Kallay : mrcc (arbitrary order and MRCC methods)
Frank Weinhold : gennbo (NPA and NBO analysis)
Simon Mueller : openCOSMO-RS
Christopher J. Cramer and Donald G. Truhlar : smd solvation model
S Lehtola, MJT Oliveira, MAL Marques : LibXC Library
Liviu Ungur et al : ANISO software
Your calculation uses the libint2 library for the computation of 2-el integrals
For citations please refer to: http://libint.valeyev.net
Your ORCA version has been built with support for libXC version: 7.0.0
For citations please refer to: https://libxc.gitlab.io
This ORCA versions uses:
CBLAS interface : Fast vector & matrix operations
LAPACKE interface : Fast linear algebra routines
SCALAPACK package : Parallel linear algebra routines
Shared memory : Shared parallel matrices
BLAS/LAPACK : OpenBLAS 0.3.29 USE64BITINT DYNAMIC_ARCH NO_AFFINITY SapphireRapids SINGLE_THREADED
Core in use : SapphireRapids
Copyright (c) 2011-2014, The OpenBLAS Project
***********************************
* Starting time: Thu Jul 16 11:45:32 2026
* Host name: algochem-pc1
* Process ID: 10590
* Working dir.: /home/kilian/NMRProject/Vanilla/3-Hydroxybenzaldehyd
***********************************
***************************************
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 .... 67
-----------------------------------------------------------------
Redundant Internal Coordinates
-----------------------------------------------------------------
Definition Initial Value Approx d2E/dq
-----------------------------------------------------------------
1. B(C 1,O 0) 1.3736 0.594382
2. B(C 2,C 1) 1.3793 0.649754
3. B(C 3,C 2) 1.3839 0.639052
4. B(C 4,C 3) 1.3807 0.646551
5. B(C 5,C 4) 1.3789 0.650761
6. B(C 6,C 5) 1.4574 0.487794
7. B(O 7,C 6) 1.2357 0.986353
8. B(C 8,C 5) 1.3800 0.648209
9. B(C 8,C 1) 1.3849 0.636694
10. B(H 9,O 0) 0.9961 0.455391
11. B(H 10,C 2) 1.0918 0.357714
12. B(H 11,C 3) 1.0820 0.370796
13. B(H 12,C 4) 1.0860 0.365401
14. B(H 13,C 6) 1.0852 0.366447
15. B(H 14,C 8) 1.0903 0.359741
16. A(C 1,O 0,H 9) 128.3710 0.359212
17. A(O 0,C 1,C 8) 118.3082 0.430018
18. A(C 2,C 1,C 8) 119.4505 0.439850
19. A(O 0,C 1,C 2) 122.2413 0.431589
20. A(C 1,C 2,C 3) 121.0634 0.440144
21. A(C 3,C 2,H 10) 121.9328 0.354324
22. A(C 1,C 2,H 10) 117.0038 0.355323
23. A(C 2,C 3,H 11) 118.5231 0.356489
24. A(C 2,C 3,C 4) 118.0098 0.439751
25. A(C 4,C 3,H 11) 123.4670 0.357197
26. A(C 5,C 4,H 12) 120.3306 0.356701
27. A(C 3,C 4,C 5) 122.3153 0.441196
28. A(C 3,C 4,H 12) 117.3541 0.356308
29. A(C 4,C 5,C 6) 120.5925 0.419436
30. A(C 4,C 5,C 8) 118.4291 0.441400
31. A(C 6,C 5,C 8) 120.9784 0.419143
32. A(C 5,C 6,O 7) 121.6494 0.449063
33. A(O 7,C 6,H 13) 119.4602 0.380892
34. A(C 5,C 6,H 13) 118.8903 0.339956
35. A(C 5,C 8,H 14) 119.5172 0.355520
36. A(C 1,C 8,C 5) 120.7319 0.439661
37. A(C 1,C 8,H 14) 119.7510 0.354441
38. D(C 2,C 1,O 0,H 9) 88.4993 0.025771
39. D(C 8,C 1,O 0,H 9) -91.5009 0.025771
40. D(C 3,C 2,C 1,C 8) -0.0001 0.029394
41. D(H 10,C 2,C 1,O 0) -0.0001 0.029394
42. D(C 3,C 2,C 1,O 0) 179.9998 0.029394
43. D(H 10,C 2,C 1,C 8) 180.0000 0.029394
44. D(C 4,C 3,C 2,C 1) 0.0001 0.028369
45. D(H 11,C 3,C 2,H 10) 0.0002 0.028369
46. D(H 11,C 3,C 2,C 1) -179.9998 0.028369
47. D(C 4,C 3,C 2,H 10) -180.0000 0.028369
48. D(H 12,C 4,C 3,C 2) 180.0000 0.029084
49. D(H 12,C 4,C 3,H 11) -0.0002 0.029084
50. D(C 5,C 4,C 3,H 11) 179.9998 0.029084
51. D(C 5,C 4,C 3,C 2) 0.0000 0.029084
52. D(C 6,C 5,C 4,C 3) 179.9999 0.029491
53. D(C 8,C 5,C 4,H 12) 179.9999 0.029491
54. D(C 8,C 5,C 4,C 3) -0.0001 0.029491
55. D(C 6,C 5,C 4,H 12) -0.0001 0.029491
56. D(H 13,C 6,C 5,C 8) 0.0001 0.016201
57. D(H 13,C 6,C 5,C 4) -179.9999 0.016201
58. D(O 7,C 6,C 5,C 8) -179.9995 0.016201
59. D(O 7,C 6,C 5,C 4) 0.0005 0.016201
60. D(H 14,C 8,C 5,C 6) 0.0003 0.029244
61. D(H 14,C 8,C 5,C 4) -179.9997 0.029244
62. D(C 1,C 8,C 5,C 6) -179.9999 0.029244
63. D(C 1,C 8,C 5,C 4) 0.0001 0.029244
64. D(H 14,C 8,C 1,C 2) 179.9998 0.028146
65. D(H 14,C 8,C 1,O 0) -0.0001 0.028146
66. D(C 5,C 8,C 1,C 2) -0.0001 0.028146
67. D(C 5,C 8,C 1,O 0) -180.0000 0.028146
-----------------------------------------------------------------
Number of atoms .... 15
Number of degrees of freedom .... 67
*************************************************************
* GEOMETRY OPTIMIZATION CYCLE 1 *
*************************************************************
---------------------------------
CARTESIAN COORDINATES (ANGSTROEM)
---------------------------------
O -2.290556 -1.486182 0.526978
C -1.304018 -0.571228 0.250688
C -1.586306 0.736674 -0.084394
C -0.572828 1.638338 -0.358127
C 0.731002 1.189895 -0.285930
C 1.045807 -0.110893 0.046123
C 2.435780 -0.544128 0.111258
O 3.368363 0.231031 -0.126231
C 0.015001 -0.988385 0.314094
H -2.775549 -2.082753 -0.106334
H -2.639367 1.022429 -0.122539
H -0.840966 2.654238 -0.616666
H 1.517852 1.906335 -0.502780
H 2.652066 -1.574278 0.375391
H 0.243720 -2.021093 0.578469
----------------------------
CARTESIAN COORDINATES (A.U.)
----------------------------
NO LB ZA FRAG MASS X Y Z
0 O 8.0000 0 15.999 -4.328524 -2.808477 0.995844
1 C 6.0000 0 12.011 -2.464237 -1.079464 0.473732
2 C 6.0000 0 12.011 -2.997684 1.392112 -0.159482
3 C 6.0000 0 12.011 -1.082488 3.096010 -0.676762
4 C 6.0000 0 12.011 1.381394 2.248576 -0.540329
5 C 6.0000 0 12.011 1.976289 -0.209557 0.087160
6 C 6.0000 0 12.011 4.602957 -1.028253 0.210247
7 O 8.0000 0 15.999 6.365284 0.436585 -0.238542
8 C 6.0000 0 12.011 0.028348 -1.867777 0.593552
9 H 1.0000 0 1.008 -5.245027 -3.935833 -0.200942
10 H 1.0000 0 1.008 -4.987681 1.932111 -0.231565
11 H 1.0000 0 1.008 -1.589195 5.015783 -1.165330
12 H 1.0000 0 1.008 2.868325 3.602451 -0.950117
13 H 1.0000 0 1.008 5.011678 -2.974954 0.709386
14 H 1.0000 0 1.008 0.460564 -3.819312 1.093148
--------------------------------
INTERNAL COORDINATES (ANGSTROEM)
--------------------------------
O 0 0 0 0.000000000000 0.00000000 0.00000000
C 1 0 0 1.373584439217 0.00000000 0.00000000
C 2 1 0 1.379338284567 122.24127581 0.00000000
C 3 2 1 1.383858873104 121.06336522 179.99983286
C 4 3 2 1.380683236647 118.00984379 0.00000000
C 5 4 3 1.378916532564 122.31529753 0.00000000
C 6 5 4 1.457381238448 120.59246057 179.99987539
O 7 6 5 1.235711759388 121.64941223 0.00000000
C 6 5 4 1.379986114619 118.42910814 0.00000000
H 1 2 3 0.996091992456 128.37097257 88.49925227
H 3 2 1 1.091809704468 117.00381800 0.00000000
H 4 3 2 1.082031982690 118.52313881 180.00023594
H 5 4 3 1.086021693430 117.35407561 179.99996960
H 7 6 5 1.085244165147 118.89034337 180.00012210
H 9 6 5 1.090271679376 119.51716353 180.00028030
---------------------------
INTERNAL COORDINATES (A.U.)
---------------------------
O 0 0 0 0.000000000000 0.00000000 0.00000000
C 1 0 0 2.595698411937 0.00000000 0.00000000
C 2 1 0 2.606571603864 122.24127581 0.00000000
C 3 2 1 2.615114278164 121.06336522 179.99983286
C 4 3 2 2.609113194959 118.00984379 0.00000000
C 5 4 3 2.605774608082 122.31529753 0.00000000
C 6 5 4 2.754051413381 120.59246057 179.99987539
O 7 6 5 2.335156805710 121.64941223 0.00000000
C 6 5 4 2.607795825244 118.42910814 0.00000000
H 1 2 3 1.882341069933 128.37097257 88.49925227
H 3 2 1 2.063221331802 117.00381800 0.00000000
H 4 3 2 2.044744115429 118.52313881 180.00023594
H 5 4 3 2.052283576080 117.35407561 179.99996960
H 7 6 5 2.050814260563 118.89034337 180.00012210
H 9 6 5 2.060314885592 119.51716353 180.00028030
---------------------
BASIS SET INFORMATION
---------------------
There are 3 groups of distinct atoms
Group 1 Type O : 7s4p1d contracted to 3s2p1d pattern {511/31/1}
Group 2 Type C : 7s4p1d contracted to 3s2p1d pattern {511/31/1}
Group 3 Type H : 4s1p contracted to 2s1p pattern {31/1}
Atom 0O basis set group => 1
Atom 1C basis set group => 2
Atom 2C basis set group => 2
Atom 3C basis set group => 2
Atom 4C basis set group => 2
Atom 5C basis set group => 2
Atom 6C basis set group => 2
Atom 7O basis set group => 1
Atom 8C basis set group => 2
Atom 9H basis set group => 3
Atom 10H basis set group => 3
Atom 11H basis set group => 3
Atom 12H basis set group => 3
Atom 13H basis set group => 3
Atom 14H basis set group => 3
---------------------------------
AUXILIARY/J BASIS SET INFORMATION
---------------------------------
There are 3 groups of distinct atoms
Group 1 Type O : 12s5p4d2f1g contracted to 6s4p3d1f1g pattern {711111/2111/211/2/1}
Group 2 Type C : 12s5p4d2f1g contracted to 6s4p3d1f1g pattern {711111/2111/211/2/1}
Group 3 Type H : 5s2p1d contracted to 3s1p1d pattern {311/2/1}
Atom 0O basis set group => 1
Atom 1C basis set group => 2
Atom 2C basis set group => 2
Atom 3C basis set group => 2
Atom 4C basis set group => 2
Atom 5C basis set group => 2
Atom 6C basis set group => 2
Atom 7O basis set group => 1
Atom 8C basis set group => 2
Atom 9H basis set group => 3
Atom 10H basis set group => 3
Atom 11H basis set group => 3
Atom 12H basis set group => 3
Atom 13H basis set group => 3
Atom 14H basis set group => 3
************************************************************
* Program running with 10 parallel MPI-processes *
* working on a common directory *
************************************************************
------------------------------------------------------------------------------
ORCA STARTUP CALCULATIONS
-- RI-GTO INTEGRALS CHOSEN --
------------------------------------------------------------------------------
------------------------------------------------------------------------------
___
/ \ - P O W E R E D B Y -
/ \
| | | _ _ __ _____ __ __
| | | | | | | / \ | _ \ | | / |
\ \/ | | | | / \ | | | | | | / /
/ \ \ | |__| | / /\ \ | |_| | | |/ /
| | | | __ | / /__\ \ | / | \
| | | | | | | | __ | | \ | |\ \
\ / | | | | | | | | | |\ \ | | \ \
\___/ |_| |_| |__| |__| |_| \__\ |__| \__/
- O R C A' S B I G F R I E N D -
&
- I N T E G R A L F E E D E R -
v1 FN, 2020, v2 2021, v3 2022-2024
------------------------------------------------------------------------------
----------------------
SHARK INTEGRAL PACKAGE
----------------------
Number of atoms ... 15
Number of basis functions ... 156
Number of shells ... 72
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 ... 507
# of shells in Aux-J ... 165
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 = 72
=> 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 ... 2628
Shell pairs after pre-screening ... 2435
Total number of primitive shell pairs ... 9726
Primitive shell pairs kept ... 6559
la=0 lb=0: 718 shell pairs
la=1 lb=0: 876 shell pairs
la=1 lb=1: 282 shell pairs
la=2 lb=0: 318 shell pairs
la=2 lb=1: 200 shell pairs
la=2 lb=2: 41 shell pairs
Checking whether 4 symmetric matrices of dimension 156 fit in memory
:Max Core in MB = 4096.00
MB in use = 6.49
MB left = 4089.51
MB needed = 0.37
Data fit in memory = YES
Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.0 sec)
Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 401.303242903820 Eh
Diagonalization of the overlap matrix:
Smallest eigenvalue ... 2.324e-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 ... 0.001 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 ... 73586
Total number of batches ... 1157
Average number of points per batch ... 63
Average number of grid points per atom ... 4906
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: 19.8 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 .... 507
General Settings:
Integral files IntName .... orca
Hartree-Fock type HFTyp .... RHF
Total Charge Charge .... 0
Multiplicity Mult .... 1
Number of Electrons NEL .... 64
Basis Dimension Dim .... 156
Nuclear Repulsion ENuc .... 401.3032429038 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 ( 0.1 sec)
Mapping shells ... done
Starting the XC term evaluation ... done ( 0.0 sec)
promolecular density results
# of electrons = 63.996695414
EX = -53.869746833
EC = -2.132927321
EX+EC = -56.002674155
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: 9.1 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 -419.7744623628875047 0.00e+00 1.62e-02 1.89e-01 2.14e-01 0.700 0.1
Warning: op=0 Small HOMO/LUMO gap ( 0.096) - skipping pre-diagonalization
Will do a full diagonalization
2 -419.8725513894306118 -9.81e-02 9.06e-03 8.85e-02 8.07e-02 0.700 0.1
***Turning on AO-DIIS***
3 -419.9047392876312301 -3.22e-02 3.51e-03 1.78e-02 2.24e-02 0.700 0.1
4 -419.9249480534815007 -2.02e-02 6.09e-03 3.29e-02 1.20e-02 0.000 0.1
5 -419.9706697946884901 -4.57e-02 1.50e-03 9.10e-03 5.68e-03 0.000 0.1
*** Initializing SOSCF ***
---------------------------------------S-O-S-C-F--------------------------------------
Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec)
--------------------------------------------------------------------------------------
6 -419.9710304315973985 -3.61e-04 6.13e-04 3.79e-03 1.64e-03 0.1
*** Restarting incremental Fock matrix formation ***
7 -419.9710600610388269 -2.96e-05 4.89e-04 3.93e-03 3.68e-04 0.1
8 -419.9710455757422665 1.45e-05 2.83e-04 3.38e-03 9.56e-04 0.1
9 -419.9710658513657222 -2.03e-05 1.59e-04 1.01e-03 1.67e-04 0.1
10 -419.9710639921619872 1.86e-06 8.47e-05 6.50e-04 3.58e-04 0.1
11 -419.9710663684683709 -2.38e-06 6.81e-05 4.24e-04 7.72e-05 0.1
12 -419.9710662602026900 1.08e-07 3.41e-05 2.68e-04 7.71e-05 0.1
13 -419.9710665092932800 -2.49e-07 1.35e-05 7.46e-05 1.12e-05 0.1
14 -419.9710664973497956 1.19e-08 7.63e-06 4.79e-05 1.73e-05 0.1
15 -419.9710665148957673 -1.75e-08 2.59e-06 1.54e-05 2.41e-06 0.1
*** Gradient check signals convergence ***
*****************************************************
* SUCCESS *
* SCF CONVERGED AFTER 15 CYCLES *
*****************************************************
**** ENERGY FILE WAS UPDATED (orca.en.tmp) ****
----------------
TOTAL SCF ENERGY
----------------
Total Energy : -419.97106651241069 Eh -11427.99371 eV
Components:
Nuclear Repulsion : 401.30324290381981 Eh 10920.01640 eV
Electronic Energy : -821.27430941623049 Eh -22348.01011 eV
One Electron Energy: -1366.05253140284822 Eh -37172.17918 eV
Two Electron Energy: 544.77822198661772 Eh 14824.16907 eV
Virial components:
Potential Energy : -836.39588744807963 Eh -22759.48917 eV
Kinetic Energy : 416.42482093566895 Eh 11331.49546 eV
Virial Ratio : 2.00851593228466
DFT components:
N(Alpha) : 31.999987208835 electrons
N(Beta) : 31.999987208835 electrons
N(Total) : 63.999974417670 electrons
E(X) : -54.709274824698 Eh
E(C) : -2.150979496905 Eh
E(XC) : -56.860254321602 Eh
---------------
SCF CONVERGENCE
---------------
Last Energy change ... 1.7546e-08 Tolerance : 1.0000e-08
Last MAX-Density change ... 1.5383e-05 Tolerance : 1.0000e-07
Last RMS-Density change ... 2.5925e-06 Tolerance : 5.0000e-09
Last DIIS Error ... 1.6393e-03 Tolerance : 5.0000e-07
Last Orbital Gradient ... 2.4102e-06 Tolerance : 1.0000e-05
Last Orbital Rotation ... 1.4476e-05 Tolerance : 1.0000e-05
----------------
ORBITAL ENERGIES
----------------
NO OCC E(Eh) E(eV)
0 2.0000 -18.776875 -510.9447
1 2.0000 -18.747880 -510.1558
2 2.0000 -9.972655 -271.3697
3 2.0000 -9.965061 -271.1631
4 2.0000 -9.911091 -269.6945
5 2.0000 -9.909670 -269.6558
6 2.0000 -9.909608 -269.6541
7 2.0000 -9.908940 -269.6360
8 2.0000 -9.904369 -269.5116
9 2.0000 -0.941408 -25.6170
10 2.0000 -0.929333 -25.2884
11 2.0000 -0.791894 -21.5485
12 2.0000 -0.701263 -19.0823
13 2.0000 -0.678790 -18.4708
14 2.0000 -0.591914 -16.1068
15 2.0000 -0.567760 -15.4495
16 2.0000 -0.540708 -14.7134
17 2.0000 -0.482368 -13.1259
18 2.0000 -0.452077 -12.3017
19 2.0000 -0.443063 -12.0564
20 2.0000 -0.411816 -11.2061
21 2.0000 -0.393894 -10.7184
22 2.0000 -0.380840 -10.3632
23 2.0000 -0.367287 -9.9944
24 2.0000 -0.352886 -9.6025
25 2.0000 -0.330387 -8.9903
26 2.0000 -0.323872 -8.8130
27 2.0000 -0.307753 -8.3744
28 2.0000 -0.252871 -6.8810
29 2.0000 -0.247833 -6.7439
30 2.0000 -0.224447 -6.1075
31 2.0000 -0.205527 -5.5927
32 0.0000 -0.097754 -2.6600
33 0.0000 -0.047128 -1.2824
34 0.0000 -0.006538 -0.1779
35 0.0000 0.020626 0.5613
36 0.0000 0.046055 1.2532
37 0.0000 0.063636 1.7316
38 0.0000 0.098036 2.6677
39 0.0000 0.110361 3.0031
40 0.0000 0.119102 3.2409
41 0.0000 0.128157 3.4873
42 0.0000 0.181823 4.9477
*Only the first 10 virtual orbitals were printed.
********************************
* MULLIKEN POPULATION ANALYSIS *
********************************
-----------------------
MULLIKEN ATOMIC CHARGES
-----------------------
0 O : -0.276657
1 C : 0.197834
2 C : -0.031230
3 C : 0.028656
4 C : 0.007766
5 C : 0.032627
6 C : 0.149115
7 O : -0.186534
8 C : -0.048929
9 H : 0.212070
10 H : -0.015613
11 H : -0.007013
12 H : -0.007546
13 H : -0.025603
14 H : -0.028943
Sum of atomic charges: -0.0000000
--------------------------------
MULLIKEN REDUCED ORBITAL CHARGES
--------------------------------
0 O s : 3.666371 s : 3.666371
pz : 1.579864 p : 4.600002
px : 1.526862
py : 1.493277
dz2 : 0.001415 d : 0.010283
dxz : 0.002551
dyz : 0.002710
dx2y2 : 0.001458
dxy : 0.002149
1 C s : 2.932402 s : 2.932402
pz : 0.990068 p : 2.795405
px : 0.892075
py : 0.913262
dz2 : 0.005427 d : 0.074358
dxz : 0.010896
dyz : 0.010158
dx2y2 : 0.024803
dxy : 0.023073
2 C s : 3.254395 s : 3.254395
pz : 0.983321 p : 2.744778
px : 0.783035
py : 0.978422
dz2 : 0.003033 d : 0.032057
dxz : 0.003085
dyz : 0.006003
dx2y2 : 0.011971
dxy : 0.007965
3 C s : 3.179181 s : 3.179181
pz : 0.973350 p : 2.758186
px : 0.947942
py : 0.836894
dz2 : 0.002391 d : 0.033977
dxz : 0.006525
dyz : 0.003015
dx2y2 : 0.011102
dxy : 0.010944
4 C s : 3.241189 s : 3.241189
pz : 0.943527 p : 2.717756
px : 0.847396
py : 0.926833
dz2 : 0.002577 d : 0.033289
dxz : 0.004828
dyz : 0.004569
dx2y2 : 0.009786
dxy : 0.011529
5 C s : 3.038448 s : 3.038448
pz : 1.006318 p : 2.888932
px : 0.905628
py : 0.976986
dz2 : 0.003720 d : 0.039993
dxz : 0.005005
dyz : 0.006487
dx2y2 : 0.012400
dxy : 0.012381
6 C s : 3.169580 s : 3.169580
pz : 0.811743 p : 2.601602
px : 0.906309
py : 0.883550
dz2 : 0.004649 d : 0.079703
dxz : 0.012649
dyz : 0.006992
dx2y2 : 0.037188
dxy : 0.018225
7 O s : 3.770943 s : 3.770943
pz : 1.291130 p : 4.399140
px : 1.546368
py : 1.561642
dz2 : 0.001954 d : 0.016452
dxz : 0.003246
dyz : 0.002131
dx2y2 : 0.003853
dxy : 0.005268
8 C s : 3.331253 s : 3.331253
pz : 0.976900 p : 2.686266
px : 0.930091
py : 0.779275
dz2 : 0.002513 d : 0.031410
dxz : 0.006628
dyz : 0.002848
dx2y2 : 0.010592
dxy : 0.008829
9 H s : 0.722177 s : 0.722177
pz : 0.021685 p : 0.065753
px : 0.020693
py : 0.023376
10 H s : 0.992860 s : 0.992860
pz : 0.004707 p : 0.022753
px : 0.013588
py : 0.004457
11 H s : 0.983767 s : 0.983767
pz : 0.005517 p : 0.023246
px : 0.004283
py : 0.013446
12 H s : 0.983834 s : 0.983834
pz : 0.005065 p : 0.023712
px : 0.010462
py : 0.008186
13 H s : 1.005309 s : 1.005309
pz : 0.003606 p : 0.020294
px : 0.003278
py : 0.013410
14 H s : 1.005906 s : 1.005906
pz : 0.005495 p : 0.023037
px : 0.004089
py : 0.013452
*******************************
* LOEWDIN POPULATION ANALYSIS *
*******************************
----------------------
LOEWDIN ATOMIC CHARGES
----------------------
0 O : -0.098477
1 C : 0.032483
2 C : -0.029667
3 C : -0.018700
4 C : 0.004403
5 C : -0.083445
6 C : 0.101892
7 O : -0.134198
8 C : -0.021506
9 H : 0.119541
10 H : 0.033931
11 H : 0.034638
12 H : 0.033746
13 H : -0.006036
14 H : 0.031394
-------------------------------
LOEWDIN REDUCED ORBITAL CHARGES
-------------------------------
0 O s : 3.398381 s : 3.398381
pz : 1.609265 p : 4.679068
px : 1.547115
py : 1.522687
dz2 : 0.002324 d : 0.021028
dxz : 0.005060
dyz : 0.005776
dx2y2 : 0.002952
dxy : 0.004916
1 C s : 2.834580 s : 2.834580
pz : 0.979554 p : 2.955951
px : 0.974885
py : 1.001512
dz2 : 0.011643 d : 0.176987
dxz : 0.021849
dyz : 0.021409
dx2y2 : 0.064527
dxy : 0.057558
2 C s : 2.866566 s : 2.866566
pz : 0.970244 p : 3.073588
px : 1.044410
py : 1.058934
dz2 : 0.007781 d : 0.089513
dxz : 0.006376
dyz : 0.014218
dx2y2 : 0.035264
dxy : 0.025874
3 C s : 2.854666 s : 2.854666
pz : 0.966315 p : 3.071251
px : 1.068882
py : 1.036053
dz2 : 0.006211 d : 0.092784
dxz : 0.014985
dyz : 0.006167
dx2y2 : 0.032598
dxy : 0.032823
4 C s : 2.852559 s : 2.852559
pz : 0.947068 p : 3.050904
px : 1.056965
py : 1.046872
dz2 : 0.006577 d : 0.092133
dxz : 0.010479
dyz : 0.010460
dx2y2 : 0.029336
dxy : 0.035282
5 C s : 2.853194 s : 2.853194
pz : 0.986308 p : 3.116937
px : 1.053877
py : 1.076752
dz2 : 0.010051 d : 0.113314
dxz : 0.011059
dyz : 0.015372
dx2y2 : 0.038459
dxy : 0.038373
6 C s : 2.886569 s : 2.886569
pz : 0.805650 p : 2.820045
px : 1.009835
py : 1.004560
dz2 : 0.011288 d : 0.191494
dxz : 0.025196
dyz : 0.014352
dx2y2 : 0.092588
dxy : 0.048071
7 O s : 3.571121 s : 3.571121
pz : 1.294462 p : 4.534590
px : 1.607759
py : 1.632369
dz2 : 0.003809 d : 0.028487
dxz : 0.004406
dyz : 0.003030
dx2y2 : 0.006210
dxy : 0.011032
8 C s : 2.863897 s : 2.863897
pz : 0.973758 p : 3.067916
px : 1.056720
py : 1.037439
dz2 : 0.006728 d : 0.089693
dxz : 0.015008
dyz : 0.006034
dx2y2 : 0.033879
dxy : 0.028045
9 H s : 0.713345 s : 0.713345
pz : 0.060839 p : 0.167114
px : 0.049635
py : 0.056640
10 H s : 0.897074 s : 0.897074
pz : 0.014211 p : 0.068994
px : 0.040906
py : 0.013877
11 H s : 0.896171 s : 0.896171
pz : 0.016065 p : 0.069191
px : 0.013715
py : 0.039411
12 H s : 0.894455 s : 0.894455
pz : 0.015042 p : 0.071800
px : 0.031527
py : 0.025230
13 H s : 0.936018 s : 0.936018
pz : 0.012258 p : 0.070018
px : 0.012114
py : 0.045647
14 H s : 0.898393 s : 0.898393
pz : 0.016455 p : 0.070213
px : 0.013072
py : 0.040686
*****************************
* 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 O 8.2767 8.0000 -0.2767 2.1284 2.1284 -0.0000
1 C 5.8022 6.0000 0.1978 3.9283 3.9283 -0.0000
2 C 6.0312 6.0000 -0.0312 3.8204 3.8204 -0.0000
3 C 5.9713 6.0000 0.0287 3.7665 3.7665 -0.0000
4 C 5.9922 6.0000 0.0078 3.8224 3.8224 0.0000
5 C 5.9674 6.0000 0.0326 3.6292 3.6292 0.0000
6 C 5.8509 6.0000 0.1491 4.0672 4.0672 0.0000
7 O 8.1865 8.0000 -0.1865 2.2841 2.2841 -0.0000
8 C 6.0489 6.0000 -0.0489 3.7714 3.7714 -0.0000
9 H 0.7879 1.0000 0.2121 0.9842 0.9842 -0.0000
10 H 1.0156 1.0000 -0.0156 0.9983 0.9983 -0.0000
11 H 1.0070 1.0000 -0.0070 0.9793 0.9793 -0.0000
12 H 1.0075 1.0000 -0.0075 1.0131 1.0131 0.0000
13 H 1.0256 1.0000 -0.0256 0.9819 0.9819 0.0000
14 H 1.0289 1.0000 -0.0289 1.0086 1.0086 -0.0000
Mayer bond orders larger than 0.100000
B( 0-O , 1-C ) : 1.0837 B( 0-O , 9-H ) : 0.9288 B( 1-C , 2-C ) : 1.3764
B( 1-C , 8-C ) : 1.3290 B( 2-C , 3-C ) : 1.3199 B( 2-C , 10-H ) : 0.9827
B( 3-C , 4-C ) : 1.3718 B( 3-C , 11-H ) : 0.9898 B( 4-C , 5-C ) : 1.3362
B( 4-C , 12-H ) : 0.9867 B( 5-C , 6-C ) : 0.9957 B( 5-C , 8-C ) : 1.2830
B( 6-C , 7-O ) : 2.1172 B( 6-C , 13-H ) : 0.9490 B( 8-C , 14-H ) : 0.9922
-------
TIMINGS
-------
Total SCF time: 0 days 0 hours 0 min 1 sec
Total time .... 1.577 sec
Sum of individual times .... 1.505 sec ( 95.4%)
SCF preparation .... 0.400 sec ( 25.4%)
Fock matrix formation .... 0.983 sec ( 62.4%)
Startup .... 0.002 sec ( 0.2% of F)
Split-RI-J .... 0.310 sec ( 31.6% of F)
XC integration .... 0.684 sec ( 69.6% of F)
XC Preparation .... 0.000 sec ( 0.0% of XC)
Basis function eval. .... 0.178 sec ( 26.1% of XC)
Density eval. .... 0.089 sec ( 13.0% of XC)
XC-Functional eval. .... 0.036 sec ( 5.2% of XC)
XC-Potential eval. .... 0.123 sec ( 18.0% of XC)
Diagonalization .... 0.000 sec ( 0.0%)
Density matrix formation .... 0.014 sec ( 0.9%)
Total Energy calculation .... 0.008 sec ( 0.5%)
Population analysis .... 0.005 sec ( 0.3%)
Orbital Transformation .... 0.010 sec ( 0.6%)
Orbital Orthonormalization .... 0.000 sec ( 0.0%)
DIIS solution .... 0.045 sec ( 2.9%)
SOSCF solution .... 0.039 sec ( 2.5%)
Finished LeanSCF after 1.6 sec
Maximum memory used throughout the entire LEANSCF-calculation: 9.1 MB
-------------------------------------------------------------------------------
DFT DISPERSION CORRECTION
DFTD4 V3.4.0
-------------------------------------------------------------------------------
The PBE functional is recognized
Active option DFTDOPT ... 5
------------------------- ----------------
Dispersion correction -0.015430630
------------------------- ----------------
------------------------- --------------------
FINAL SINGLE POINT ENERGY -419.986497142788
------------------------- --------------------
************************************************************
* 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 O : -0.000293746 -0.000256631 0.000068053
2 C : -0.000257731 -0.000122760 0.000043139
3 C : -0.000258207 0.000144237 -0.000022353
4 C : -0.000134752 0.000358089 -0.000087784
5 C : 0.000077459 0.000240708 -0.000065286
6 C : 0.000222563 -0.000026744 0.000001857
7 C : 0.000372287 -0.000134611 0.000022158
8 O : 0.000349959 0.000000331 -0.000012809
9 C : -0.000049511 -0.000224280 0.000068333
10 H : -0.000064612 -0.000058157 0.000000567
11 H : -0.000105698 0.000045498 -0.000005429
12 H : -0.000032157 0.000113000 -0.000028586
13 H : 0.000068541 0.000091506 -0.000026595
14 H : 0.000108251 -0.000042065 0.000007365
15 H : -0.000002647 -0.000128121 0.000037369
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 ... 0.0010092120
RMS gradient ... 0.0001504444
MAX gradient ... 0.0003722870
------------------
CARTESIAN GRADIENT
------------------
1 O : 0.018430367 0.008427269 -0.016380057
2 C : 0.015520265 0.036528487 0.012953944
3 C : 0.024778461 -0.007737369 0.000809151
4 C : 0.003322959 0.005752875 -0.003234502
5 C : -0.009098636 -0.034318040 0.009616226
6 C : -0.001624171 0.007804242 -0.003632259
7 C : -0.026116560 -0.040783797 0.011611274
8 O : 0.007009671 0.012459025 -0.003428227
9 C : -0.002620894 0.018498280 -0.005472743
10 H : -0.022490151 -0.023200189 0.000324485
11 H : 0.005992226 -0.003203260 0.001099495
12 H : -0.001623457 -0.012388007 0.003292812
13 H : -0.012047970 -0.002269091 0.001160496
14 H : -0.000148093 0.026346931 -0.006996032
15 H : 0.000715982 0.008082643 -0.001724063
Difference to translation invariance:
: -0.0000000000 0.0000000000 -0.0000000000
Difference to rotation invariance:
: 0.0000281675 0.0000253510 -0.0000144450
Norm of the Cartesian gradient ... 0.0993893259
RMS gradient ... 0.0148160859
MAX gradient ... 0.0407837973
-------
TIMINGS
-------
Total SCF gradient time .... 0.445 sec
Densities .... 0.000 sec ( 0.1%)
One electron gradient .... 0.020 sec ( 4.5%)
RI-J Coulomb gradient .... 0.119 sec ( 26.8%)
XC gradient .... 0.264 sec ( 59.4%)
Maximum memory used throughout the entire SCFGRAD-calculation: 29.0 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 .... 15
Number of internal coordinates .... 67
Current Energy .... -419.986497143 Eh
Current gradient norm .... 0.099389326 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 .... 0.977214604
Lowest eigenvalues of augmented Hessian:
-0.017610470 0.016201174 0.016201856 0.025151553 0.025786260
Length of the computed step .... 0.217202715
The final length of the internal step .... 0.217202715
Converting the step to Cartesian space:
Initial RMS(Int)= 0.0265355350
Transforming coordinates:
Iter 0: RMS(Cart)= 0.0390978621 RMS(Int)= 2.0297576052
Iter 5: RMS(Cart)= 0.0000000171 RMS(Int)= 0.0000000131
done
Storing new coordinates .... done
.--------------------.
----------------------|Geometry convergence|-------------------------
Item value Tolerance Converged
---------------------------------------------------------------------
RMS gradient 0.0113571410 0.0001000000 NO
MAX gradient 0.0393210598 0.0003000000 NO
RMS step 0.0265355350 0.0020000000 NO
MAX step 0.1043490109 0.0040000000 NO
-------------------------------------------------------------------------
........................................................
Max(Bonds) 0.0368 Max(Angles) 5.98
Max(Dihed) 2.94 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,O 0) 1.3736 0.009527 -0.0082 1.3653
2. B(C 2,C 1) 1.3793 -0.026893 0.0212 1.4005
3. B(C 3,C 2) 1.3839 -0.025049 0.0200 1.4039
4. B(C 4,C 3) 1.3807 -0.018790 0.0149 1.3956
5. B(C 5,C 4) 1.3789 -0.029754 0.0237 1.4026
6. B(C 6,C 5) 1.4574 -0.017723 0.0186 1.4759
7. B(O 7,C 6) 1.2357 0.013765 -0.0073 1.2285
8. B(C 8,C 5) 1.3800 -0.030407 0.0243 1.4043
9. B(C 8,C 1) 1.3849 -0.021364 0.0173 1.4022
10. B(H 9,O 0) 0.9961 0.024639 -0.0276 0.9685
11. B(H 10,C 2) 1.0918 -0.006656 0.0094 1.1012
12. B(H 11,C 3) 1.0820 -0.012015 0.0164 1.0984
13. B(H 12,C 4) 1.0860 -0.010458 0.0144 1.1005
14. B(H 13,C 6) 1.0852 -0.026742 0.0368 1.1221
15. B(H 14,C 8) 1.0903 -0.007924 0.0111 1.1014
16. A(C 1,O 0,H 9) 128.37 0.039321 -5.98 122.39
17. A(O 0,C 1,C 8) 118.31 -0.007653 0.98 119.29
18. A(C 2,C 1,C 8) 119.45 0.000409 -0.06 119.39
19. A(O 0,C 1,C 2) 122.24 0.007244 -0.92 121.32
20. A(C 1,C 2,C 3) 121.06 0.002103 -0.33 120.74
21. A(C 3,C 2,H 10) 121.93 0.000695 -0.11 121.83
22. A(C 1,C 2,H 10) 117.00 -0.002798 0.43 117.43
23. A(C 2,C 3,H 11) 118.52 -0.000485 0.18 118.70
24. A(C 2,C 3,C 4) 118.01 -0.008745 1.13 119.14
25. A(C 4,C 3,H 11) 123.47 0.009230 -1.31 122.16
26. A(C 5,C 4,H 12) 120.33 0.001948 -0.40 119.93
27. A(C 3,C 4,C 5) 122.32 0.009446 -1.24 121.07
28. A(C 3,C 4,H 12) 117.35 -0.011395 1.64 119.00
29. A(C 4,C 5,C 6) 120.59 0.001858 -0.26 120.33
30. A(C 4,C 5,C 8) 118.43 -0.004945 0.68 119.11
31. A(C 6,C 5,C 8) 120.98 0.003088 -0.42 120.56
32. A(C 5,C 6,O 7) 121.65 -0.011654 1.55 123.20
33. A(O 7,C 6,H 13) 119.46 0.000400 0.09 119.55
34. A(C 5,C 6,H 13) 118.89 0.011254 -1.64 117.25
35. A(C 5,C 8,H 14) 119.52 -0.003358 0.48 119.99
36. A(C 1,C 8,C 5) 120.73 0.001732 -0.19 120.55
37. A(C 1,C 8,H 14) 119.75 0.001626 -0.29 119.46
38. D(C 2,C 1,O 0,H 9) 88.50 -0.000557 0.65 89.15
39. D(C 8,C 1,O 0,H 9) -91.50 0.001812 -2.31 -93.81
40. D(C 3,C 2,C 1,C 8) -0.00 -0.000030 0.06 0.06
41. D(H 10,C 2,C 1,O 0) -0.00 0.001959 -2.43 -2.43
42. D(C 3,C 2,C 1,O 0) 180.00 0.002366 -2.94 177.06
43. D(H 10,C 2,C 1,C 8) 180.00 -0.000437 0.56 180.56
44. D(C 4,C 3,C 2,C 1) 0.00 -0.000102 0.11 0.11
45. D(H 11,C 3,C 2,H 10) 0.00 0.000337 -0.42 -0.42
46. D(H 11,C 3,C 2,C 1) -180.00 -0.000091 0.11 -179.89
47. D(C 4,C 3,C 2,H 10) -180.00 0.000326 -0.42 -180.42
48. D(H 12,C 4,C 3,C 2) 180.00 0.000070 -0.08 179.92
49. D(H 12,C 4,C 3,H 11) -0.00 0.000058 -0.08 -0.08
50. D(C 5,C 4,C 3,H 11) 180.00 0.000232 -0.29 179.71
51. D(C 5,C 4,C 3,C 2) 0.00 0.000244 -0.30 -0.30
52. D(C 6,C 5,C 4,C 3) 180.00 -0.000218 0.27 180.27
53. D(C 8,C 5,C 4,H 12) 180.00 -0.000068 0.09 180.09
54. D(C 8,C 5,C 4,C 3) -0.00 -0.000246 0.31 0.31
55. D(C 6,C 5,C 4,H 12) -0.00 -0.000039 0.04 0.04
56. D(H 13,C 6,C 5,C 8) 0.00 0.000057 -0.09 -0.09
57. D(H 13,C 6,C 5,C 4) -180.00 0.000028 -0.05 -180.05
58. D(O 7,C 6,C 5,C 8) -180.00 0.000118 -0.20 -180.20
59. D(O 7,C 6,C 5,C 4) 0.00 0.000089 -0.15 -0.15
60. D(H 14,C 8,C 5,C 6) 0.00 -0.000342 0.42 0.42
61. D(H 14,C 8,C 5,C 4) -180.00 -0.000313 0.38 -179.62
62. D(C 1,C 8,C 5,C 6) -180.00 0.000077 -0.09 -180.09
63. D(C 1,C 8,C 5,C 4) 0.00 0.000105 -0.13 -0.13
64. D(H 14,C 8,C 1,C 2) 180.00 0.000448 -0.56 179.44
65. D(H 14,C 8,C 1,O 0) -0.00 -0.001854 2.32 2.32
66. D(C 5,C 8,C 1,C 2) -0.00 0.000028 -0.05 -0.05
67. D(C 5,C 8,C 1,O 0) -180.00 -0.002273 2.83 -177.17
----------------------------------------------------------------------------
Geometry step timings:
Preparation and reading OPT file: 0.000 s ( 0.387 %)
Internal coordinates : 0.000 s ( 0.367 %)
B/P matrices and projection : 0.000 s ( 7.293 %)
Hessian update/contruction : 0.000 s ( 2.832 %)
Making the step : 0.000 s ( 6.396 %)
Converting the step to Cartesian: 0.000 s ( 0.917 %)
Storing new data : 0.000 s ( 0.509 %)
Checking convergence : 0.000 s ( 0.428 %)
Final printing : 0.004 s (80.872 %)
Total time : 0.005 s
Time for energy+gradient : 4.747 s
Time for complete geometry iter : 5.340 s
*************************************************************
* GEOMETRY OPTIMIZATION CYCLE 2 *
*************************************************************
---------------------------------
CARTESIAN COORDINATES (ANGSTROEM)
---------------------------------
O -2.308742 -1.489391 0.561139
C -1.322057 -0.601819 0.240448
C -1.618126 0.725860 -0.093024
C -0.591087 1.644455 -0.361750
C 0.736231 1.218482 -0.295367
C 1.055700 -0.105318 0.040311
C 2.465362 -0.536803 0.111503
O 3.410967 0.214026 -0.114757
C 0.017108 -1.012357 0.306288
H -2.756965 -2.030198 -0.105695
H -2.679923 1.015880 -0.126266
H -0.861355 2.677740 -0.618194
H 1.539385 1.940181 -0.507805
H 2.661842 -1.607009 0.385625
H 0.251660 -2.053727 0.577544
----------------------------
CARTESIAN COORDINATES (A.U.)
----------------------------
NO LB ZA FRAG MASS X Y Z
0 O 8.0000 0 15.999 -4.362890 -2.814540 1.060399
1 C 6.0000 0 12.011 -2.498326 -1.137274 0.454381
2 C 6.0000 0 12.011 -3.057815 1.371676 -0.175790
3 C 6.0000 0 12.011 -1.116992 3.107570 -0.683609
4 C 6.0000 0 12.011 1.391276 2.302598 -0.558163
5 C 6.0000 0 12.011 1.994985 -0.199022 0.076177
6 C 6.0000 0 12.011 4.658859 -1.014411 0.210709
7 O 8.0000 0 15.999 6.445793 0.404450 -0.216859
8 C 6.0000 0 12.011 0.032329 -1.913078 0.578801
9 H 1.0000 0 1.008 -5.209908 -3.836519 -0.199735
10 H 1.0000 0 1.008 -5.064320 1.919735 -0.238608
11 H 1.0000 0 1.008 -1.627726 5.060196 -1.168218
12 H 1.0000 0 1.008 2.909017 3.666410 -0.959612
13 H 1.0000 0 1.008 5.030152 -3.036807 0.728725
14 H 1.0000 0 1.008 0.475569 -3.880982 1.091399
--------------------------------
INTERNAL COORDINATES (ANGSTROEM)
--------------------------------
O 0 0 0 0.000000000000 0.00000000 0.00000000
C 1 0 0 1.365346837735 0.00000000 0.00000000
C 2 1 0 1.400568033579 121.29189166 0.00000000
C 3 2 1 1.403866328030 120.74420065 177.08923985
C 4 3 2 1.395576328891 119.14158234 0.11786090
C 5 4 3 1.402564630050 121.07157684 359.69919631
C 6 5 4 1.475938372069 120.33267302 180.26807856
O 7 6 5 1.228456614448 123.20385367 359.84462915
C 2 1 3 1.402226562179 119.26231643 177.03753923
H 1 2 3 0.968526898449 122.39221457 89.15140680
H 3 2 1 1.101194583049 117.43090188 357.59085557
H 4 3 2 1.098402013475 118.69996066 180.10680691
H 5 4 3 1.100470244342 118.99782287 179.91741224
H 7 6 5 1.122090525011 117.24848276 179.94781571
H 9 2 1 1.101383566768 119.45707334 2.34040987
---------------------------
INTERNAL COORDINATES (A.U.)
---------------------------
O 0 0 0 0.000000000000 0.00000000 0.00000000
C 1 0 0 2.580131601134 0.00000000 0.00000000
C 2 1 0 2.646690015389 121.29189166 0.00000000
C 3 2 1 2.652922888610 120.74420065 177.08923985
C 4 3 2 2.637257060587 119.14158234 0.11786090
C 5 4 3 2.650463035919 121.07157684 359.69919631
C 6 5 4 2.789119313756 120.33267302 180.26807856
O 7 6 5 2.321446568711 123.20385367 359.84462915
C 2 1 3 2.649824180228 119.26231643 177.03753923
H 1 2 3 1.830250591404 122.39221457 89.15140680
H 3 2 1 2.080956182121 117.43090188 357.59085557
H 4 3 2 2.075678990416 118.69996066 180.10680691
H 5 4 3 2.079587380336 118.99782287 179.91741224
H 7 6 5 2.120443789739 117.24848276 179.94781571
H 9 2 1 2.081313309593 119.45707334 2.34040987
************************************************************
* 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 ... 15
Number of basis functions ... 156
Number of shells ... 72
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 ... 507
# of shells in Aux-J ... 165
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 = 72
=> 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 ... 2628
Shell pairs after pre-screening ... 2432
Total number of primitive shell pairs ... 9726
Primitive shell pairs kept ... 6547
la=0 lb=0: 718 shell pairs
la=1 lb=0: 875 shell pairs
la=1 lb=1: 282 shell pairs
la=2 lb=0: 317 shell pairs
la=2 lb=1: 199 shell pairs
la=2 lb=2: 41 shell pairs
Checking whether 4 symmetric matrices of dimension 156 fit in memory
:Max Core in MB = 4096.00
MB in use = 6.68
MB left = 4089.32
MB needed = 0.37
Data fit in memory = YES
Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.0 sec)
Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 397.289832437895 Eh
Diagonalization of the overlap matrix:
Smallest eigenvalue ... 2.691e-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 ... 73636
Total number of batches ... 1158
Average number of points per batch ... 63
Average number of grid points per atom ... 4909
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: 20.0 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: 9.3 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 -419.9800782711505462 0.00e+00 2.78e-03 2.50e-02 1.63e-02 0.700 0.1
2 -419.9809500658358274 -8.72e-04 2.30e-03 2.00e-02 1.21e-02 0.700 0.1
***Turning on AO-DIIS***
3 -419.9815466841887428 -5.97e-04 1.62e-03 1.18e-02 8.51e-03 0.700 0.1
4 -419.9819529093625761 -4.06e-04 3.97e-03 3.43e-02 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 -419.9829222214873425 -9.69e-04 2.29e-04 1.81e-03 8.84e-04 0.1
*** Restarting incremental Fock matrix formation ***
6 -419.9829278355215365 -5.61e-06 2.03e-04 1.77e-03 2.83e-04 0.1
7 -419.9829210061983531 6.83e-06 1.57e-04 1.62e-03 8.14e-04 0.1
8 -419.9829291263586128 -8.12e-06 1.15e-04 1.10e-03 1.16e-04 0.1
9 -419.9829277310581119 1.40e-06 7.96e-05 7.26e-04 1.91e-04 0.1
10 -419.9829294970724050 -1.77e-06 2.22e-05 1.46e-04 2.69e-05 0.1
11 -419.9829294597595890 3.73e-08 1.38e-05 1.01e-04 4.33e-05 0.1
12 -419.9829295148734900 -5.51e-08 6.31e-06 4.01e-05 8.45e-06 0.1
13 -419.9829295078923224 6.98e-09 4.33e-06 3.16e-05 1.98e-05 0.1
**** Energy Check signals convergence ****
*****************************************************
* SUCCESS *
* SCF CONVERGED AFTER 13 CYCLES *
*****************************************************
**** ENERGY FILE WAS UPDATED (orca.en.tmp) ****
----------------
TOTAL SCF ENERGY
----------------
Total Energy : -419.98292951568123 Eh -11428.31652 eV
Components:
Nuclear Repulsion : 397.28983243789514 Eh 10810.80595 eV
Electronic Energy : -817.27276195357638 Eh -22239.12247 eV
One Electron Energy: -1358.01498939522162 Eh -36953.46654 eV
Two Electron Energy: 540.74222744164524 Eh 14714.34407 eV
Virial components:
Potential Energy : -836.06510586712784 Eh -22750.48814 eV
Kinetic Energy : 416.08217635144666 Eh 11322.17163 eV
Virial Ratio : 2.00937495856814
DFT components:
N(Alpha) : 31.999988000206 electrons
N(Beta) : 31.999988000206 electrons
N(Total) : 63.999976000413 electrons
E(X) : -54.628938564462 Eh
E(C) : -2.145462675644 Eh
E(XC) : -56.774401240106 Eh
---------------
SCF CONVERGENCE
---------------
Last Energy change ... -6.9812e-09 Tolerance : 1.0000e-08
Last MAX-Density change ... 3.1610e-05 Tolerance : 1.0000e-07
Last RMS-Density change ... 4.3293e-06 Tolerance : 5.0000e-09
Last DIIS Error ... 8.8379e-04 Tolerance : 5.0000e-07
Last Orbital Gradient ... 1.9766e-05 Tolerance : 1.0000e-05
Last Orbital Rotation ... 2.9845e-05 Tolerance : 1.0000e-05
Total SCF time: 0 days 0 hours 0 min 1 sec
Finished LeanSCF after 1.4 sec
Maximum memory used throughout the entire LEANSCF-calculation: 9.1 MB
-------------------------------------------------------------------------------
DFT DISPERSION CORRECTION
DFTD4 V3.4.0
-------------------------------------------------------------------------------
------------------------- ----------------
Dispersion correction -0.015274070
------------------------- ----------------
------------------------- --------------------
FINAL SINGLE POINT ENERGY -419.998203585246
------------------------- --------------------
************************************************************
* 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 O : -0.000289184 -0.000251578 0.000070776
2 C : -0.000260551 -0.000131765 0.000042881
3 C : -0.000265385 0.000141140 -0.000023610
4 C : -0.000131484 0.000360433 -0.000089079
5 C : 0.000081321 0.000255680 -0.000069431
6 C : 0.000227616 -0.000026506 0.000000775
7 C : 0.000368944 -0.000131066 0.000022541
8 O : 0.000346021 -0.000002788 -0.000010231
9 C : -0.000048190 -0.000237366 0.000068571
10 H : -0.000063029 -0.000055882 0.000001806
11 H : -0.000104887 0.000044788 -0.000005457
12 H : -0.000031291 0.000111134 -0.000027663
13 H : 0.000065391 0.000092736 -0.000026249
14 H : 0.000106227 -0.000041590 0.000007775
15 H : -0.000001520 -0.000127369 0.000036595
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 ... 0.0010148038
RMS gradient ... 0.0001512780
MAX gradient ... 0.0003689438
------------------
CARTESIAN GRADIENT
------------------
1 O : 0.007248314 0.000322585 -0.023282532
2 C : 0.000789117 0.012425927 0.009944563
3 C : 0.007453965 -0.003622404 0.000690778
4 C : 0.004338575 0.006652436 -0.002081192
5 C : -0.003415222 -0.016327480 0.004228199
6 C : 0.005329553 0.004102149 -0.001621156
7 C : -0.015462502 -0.014468836 0.004411466
8 O : 0.006175088 0.006592384 -0.001934828
9 C : -0.003828708 0.004283891 -0.001232662
10 H : -0.007348642 -0.005842242 0.012264919
11 H : -0.000440706 -0.001208753 0.000442350
12 H : -0.002613139 -0.001644823 0.000486032
13 H : -0.003092026 0.003065778 -0.000734940
14 H : 0.003786488 0.005121017 -0.001554400
15 H : 0.001079845 0.000548370 -0.000026597
Difference to translation invariance:
: -0.0000000000 -0.0000000000 -0.0000000000
Difference to rotation invariance:
: -0.0000273631 0.0000617475 -0.0000288445
Norm of the Cartesian gradient ... 0.0472344017
RMS gradient ... 0.0070412889
MAX gradient ... 0.0232825322
-------
TIMINGS
-------
Total SCF gradient time .... 0.517 sec
Densities .... 0.000 sec ( 0.1%)
One electron gradient .... 0.020 sec ( 3.8%)
RI-J Coulomb gradient .... 0.138 sec ( 26.7%)
XC gradient .... 0.327 sec ( 63.2%)
Maximum memory used throughout the entire SCFGRAD-calculation: 29.0 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 .... 15
Number of internal coordinates .... 67
Current Energy .... -419.998203585 Eh
Current gradient norm .... 0.047234402 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 .... 0.986164552
Lowest eigenvalues of augmented Hessian:
-0.005748920 0.016201593 0.016202944 0.025151960 0.025774081
Length of the computed step .... 0.168095015
The final length of the internal step .... 0.168095015
Converting the step to Cartesian space:
Initial RMS(Int)= 0.0205360746
Transforming coordinates:
Iter 0: RMS(Cart)= 0.0300988554 RMS(Int)= 0.7675870146
Iter 5: RMS(Cart)= 0.0000001895 RMS(Int)= 0.0000001458
done
Storing new coordinates .... done
The predicted energy change is .... -0.002955680
Previously predicted energy change .... -0.009220640
Actually observed energy change .... -0.011706442
Ratio of predicted to observed change .... 1.269591105
New trust radius .... 0.300000000
.--------------------.
----------------------|Geometry convergence|-------------------------
Item value Tolerance Converged
---------------------------------------------------------------------
Energy change -0.0117064425 0.0000050000 NO
RMS gradient 0.0044696713 0.0001000000 NO
MAX gradient 0.0280519128 0.0003000000 NO
RMS step 0.0205360746 0.0020000000 NO
MAX step 0.1286244524 0.0040000000 NO
-------------------------------------------------------------------------
........................................................
Max(Bonds) 0.0148 Max(Angles) 7.37
Max(Dihed) 1.89 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,O 0) 1.3653 0.001072 -0.0026 1.3627
2. B(C 2,C 1) 1.4006 -0.007100 0.0117 1.4122
3. B(C 3,C 2) 1.4039 -0.003589 0.0073 1.4111
4. B(C 4,C 3) 1.3956 -0.002868 0.0056 1.4012
5. B(C 5,C 4) 1.4026 -0.006451 0.0112 1.4138
6. B(C 6,C 5) 1.4759 -0.004404 0.0097 1.4856
7. B(O 7,C 6) 1.2285 0.009139 -0.0084 1.2201
8. B(C 8,C 5) 1.4043 -0.004749 0.0094 1.4137
9. B(C 8,C 1) 1.4022 -0.003887 0.0074 1.4096
10. B(H 9,O 0) 0.9685 -0.001780 -0.0009 0.9677
11. B(H 10,C 2) 1.1012 0.000093 0.0011 1.1023
12. B(H 11,C 3) 1.0984 -0.001018 0.0044 1.1028
13. B(H 12,C 4) 1.1005 -0.000104 0.0022 1.1027
14. B(H 13,C 6) 1.1221 -0.004601 0.0148 1.1369
15. B(H 14,C 8) 1.1014 -0.000295 0.0022 1.1035
16. A(C 1,O 0,H 9) 122.39 0.028052 -7.37 115.02
17. A(O 0,C 1,C 8) 119.26 -0.003855 0.87 120.13
18. A(C 2,C 1,C 8) 119.38 0.000659 -0.13 119.25
19. A(O 0,C 1,C 2) 121.29 0.003226 -0.78 120.51
20. A(C 1,C 2,C 3) 120.74 0.001050 -0.27 120.48
21. A(C 3,C 2,H 10) 121.82 0.000884 -0.24 121.59
22. A(C 1,C 2,H 10) 117.43 -0.001934 0.50 117.93
23. A(C 2,C 3,H 11) 118.70 -0.001003 0.33 119.03
24. A(C 2,C 3,C 4) 119.14 -0.004129 0.98 120.13
25. A(C 4,C 3,H 11) 122.16 0.005132 -1.31 120.84
26. A(C 5,C 4,H 12) 119.93 0.002126 -0.63 119.30
27. A(C 3,C 4,C 5) 121.07 0.004929 -1.18 119.89
28. A(C 3,C 4,H 12) 119.00 -0.007055 1.81 120.81
29. A(C 4,C 5,C 6) 120.33 0.001321 -0.30 120.03
30. A(C 4,C 5,C 8) 119.11 -0.003418 0.78 119.89
31. A(C 6,C 5,C 8) 120.56 0.002097 -0.48 120.08
32. A(C 5,C 6,O 7) 123.20 -0.005386 1.34 124.54
33. A(O 7,C 6,H 13) 119.55 -0.002257 0.63 120.18
34. A(C 5,C 6,H 13) 117.25 0.007643 -1.97 115.28
35. A(C 5,C 8,H 14) 119.99 -0.001665 0.43 120.42
36. A(C 1,C 8,C 5) 120.55 0.000909 -0.18 120.37
37. A(C 1,C 8,H 14) 119.46 0.000758 -0.25 119.21
38. D(C 2,C 1,O 0,H 9) 89.15 0.000160 -0.59 88.56
39. D(C 8,C 1,O 0,H 9) -93.81 0.000845 -1.89 -95.71
40. D(C 3,C 2,C 1,C 8) 0.06 0.000035 -0.07 -0.01
41. D(H 10,C 2,C 1,O 0) -2.41 0.000462 -1.09 -3.50
42. D(C 3,C 2,C 1,O 0) 177.09 0.000590 -1.37 175.72
43. D(H 10,C 2,C 1,C 8) -179.44 -0.000093 0.21 -179.24
44. D(C 4,C 3,C 2,C 1) 0.12 -0.000015 -0.05 0.07
45. D(H 11,C 3,C 2,H 10) -0.42 0.000056 -0.16 -0.58
46. D(H 11,C 3,C 2,C 1) -179.89 -0.000063 0.12 -179.77
47. D(C 4,C 3,C 2,H 10) 179.59 0.000104 -0.33 179.26
48. D(H 12,C 4,C 3,C 2) 179.92 -0.000051 0.14 180.06
49. D(H 12,C 4,C 3,H 11) -0.07 -0.000001 -0.04 -0.11
50. D(C 5,C 4,C 3,H 11) 179.71 0.000028 -0.07 179.64
51. D(C 5,C 4,C 3,C 2) -0.30 -0.000022 0.11 -0.19
52. D(C 6,C 5,C 4,C 3) -179.73 -0.000015 0.01 -179.72
53. D(C 8,C 5,C 4,H 12) -179.91 0.000024 -0.08 -179.99
54. D(C 8,C 5,C 4,C 3) 0.31 0.000015 -0.05 0.26
55. D(C 6,C 5,C 4,H 12) 0.05 -0.000006 -0.02 0.03
56. D(H 13,C 6,C 5,C 8) -0.09 0.000075 -0.30 -0.39
57. D(H 13,C 6,C 5,C 4) 179.95 0.000107 -0.37 179.58
58. D(O 7,C 6,C 5,C 8) 179.81 -0.000024 0.11 179.91
59. D(O 7,C 6,C 5,C 4) -0.16 0.000009 0.05 -0.11
60. D(H 14,C 8,C 5,C 6) 0.43 -0.000115 0.17 0.59
61. D(H 14,C 8,C 5,C 4) -179.61 -0.000145 0.23 -179.38
62. D(C 1,C 8,C 5,C 6) 179.91 0.000059 -0.14 179.77
63. D(C 1,C 8,C 5,C 4) -0.13 0.000029 -0.08 -0.20
64. D(H 14,C 8,C 1,C 2) 179.44 0.000116 -0.17 179.27
65. D(H 14,C 8,C 1,O 0) 2.34 -0.000636 1.11 3.45
66. D(C 5,C 8,C 1,C 2) -0.05 -0.000044 0.13 0.08
67. D(C 5,C 8,C 1,O 0) -177.14 -0.000797 1.42 -175.73
----------------------------------------------------------------------------
Geometry step timings:
Preparation and reading OPT file: 0.000 s ( 0.245 %)
Internal coordinates : 0.000 s ( 0.326 %)
B/P matrices and projection : 0.000 s ( 7.178 %)
Hessian update/contruction : 0.000 s ( 3.487 %)
Making the step : 0.000 s ( 5.791 %)
Converting the step to Cartesian: 0.000 s ( 0.836 %)
Storing new data : 0.000 s ( 0.489 %)
Checking convergence : 0.000 s ( 0.510 %)
Final printing : 0.004 s (81.138 %)
Total time : 0.005 s
Time for energy+gradient : 4.354 s
Time for complete geometry iter : 4.950 s
*************************************************************
* GEOMETRY OPTIMIZATION CYCLE 3 *
*************************************************************
---------------------------------
CARTESIAN COORDINATES (ANGSTROEM)
---------------------------------
O -2.317130 -1.492716 0.594918
C -1.328016 -0.622301 0.246973
C -1.635248 0.714116 -0.090698
C -0.604569 1.638427 -0.363996
C 0.735996 1.235218 -0.303699
C 1.055784 -0.099451 0.035769
C 2.476277 -0.528681 0.106780
O 3.430619 0.199023 -0.113002
C 0.021710 -1.024221 0.307923
H -2.719599 -1.971342 -0.143517
H -2.697148 1.008288 -0.119612
H -0.871554 2.676969 -0.621426
H 1.550228 1.948376 -0.514208
H 2.641032 -1.616279 0.393958
H 0.261621 -2.065426 0.583837
----------------------------
CARTESIAN COORDINATES (A.U.)
----------------------------
NO LB ZA FRAG MASS X Y Z
0 O 8.0000 0 15.999 -4.378741 -2.820825 1.124232
1 C 6.0000 0 12.011 -2.509587 -1.175978 0.466712
2 C 6.0000 0 12.011 -3.090171 1.349483 -0.171394
3 C 6.0000 0 12.011 -1.142470 3.096178 -0.687853
4 C 6.0000 0 12.011 1.390830 2.334224 -0.573909
5 C 6.0000 0 12.011 1.995142 -0.187936 0.067593
6 C 6.0000 0 12.011 4.679486 -0.999063 0.201785
7 O 8.0000 0 15.999 6.482930 0.376100 -0.213542
8 C 6.0000 0 12.011 0.041026 -1.935496 0.581891
9 H 1.0000 0 1.008 -5.139297 -3.725296 -0.271207
10 H 1.0000 0 1.008 -5.096872 1.905389 -0.226034
11 H 1.0000 0 1.008 -1.646999 5.058738 -1.174325
12 H 1.0000 0 1.008 2.929507 3.681897 -0.971712
13 H 1.0000 0 1.008 4.990826 -3.054325 0.744474
14 H 1.0000 0 1.008 0.494392 -3.903089 1.103291
--------------------------------
INTERNAL COORDINATES (ANGSTROEM)
--------------------------------
O 0 0 0 0.000000000000 0.00000000 0.00000000
C 1 0 0 1.362730709610 0.00000000 0.00000000
C 2 1 0 1.412239926304 120.50283690 0.00000000
C 3 2 1 1.411149253435 120.48091539 175.74810270
C 4 3 2 1.401187721712 120.12992406 0.07674302
C 5 4 3 1.413805428610 119.89360440 359.80337706
C 6 5 4 1.485625142800 120.03309607 180.28421112
O 7 6 5 1.220092448501 124.53867463 359.88952540
C 2 1 3 1.409615283426 120.12148479 175.72859863
H 1 2 3 0.967651484537 115.02257605 88.56339183
H 3 2 1 1.102273016556 117.93066739 356.52328930
H 4 3 2 1.102779037831 119.02785666 180.23422824
H 5 4 3 1.102670742665 120.80673085 180.05746704
H 7 6 5 1.136875066206 115.27974109 179.58081228
H 9 2 1 1.103537017532 119.20912263 3.47811732
---------------------------
INTERNAL COORDINATES (A.U.)
---------------------------
O 0 0 0 0.000000000000 0.00000000 0.00000000
C 1 0 0 2.575187835447 0.00000000 0.00000000
C 2 1 0 2.668746696103 120.50283690 0.00000000
C 3 2 1 2.666685623079 120.48091539 175.74810270
C 4 3 2 2.647861056248 120.12992406 0.07674302
C 5 4 3 2.671705066724 119.89360440 359.80337706
C 6 5 4 2.807424657560 120.03309607 180.28421112
O 7 6 5 2.305640585732 124.53867463 359.88952540
C 2 1 3 2.663786839865 120.12148479 175.72859863
H 1 2 3 1.828596298858 115.02257605 88.56339183
H 3 2 1 2.082994126102 117.93066739 356.52328930
H 4 3 2 2.083950367729 119.02785666 180.23422824
H 5 4 3 2.083745719525 120.80673085 180.05746704
H 7 6 5 2.148382523613 115.27974109 179.58081228
H 9 2 1 2.085382741780 119.20912263 3.47811732
************************************************************
* 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 ... 15
Number of basis functions ... 156
Number of shells ... 72
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 ... 507
# of shells in Aux-J ... 165
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 = 72
=> 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 ... 2628
Shell pairs after pre-screening ... 2432
Total number of primitive shell pairs ... 9726
Primitive shell pairs kept ... 6553
la=0 lb=0: 720 shell pairs
la=1 lb=0: 874 shell pairs
la=1 lb=1: 281 shell pairs
la=2 lb=0: 317 shell pairs
la=2 lb=1: 199 shell pairs
la=2 lb=2: 41 shell pairs
Checking whether 4 symmetric matrices of dimension 156 fit in memory
:Max Core in MB = 4096.00
MB in use = 6.68
MB left = 4089.32
MB needed = 0.37
Data fit in memory = YES
Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.0 sec)
Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 395.754699300382 Eh
Diagonalization of the overlap matrix:
Smallest eigenvalue ... 2.883e-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 ... 73642
Total number of batches ... 1156
Average number of points per batch ... 63
Average number of grid points per atom ... 4909
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: 19.9 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: 9.3 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 -419.9844508089677788 0.00e+00 1.28e-03 9.95e-03 1.90e-02 0.700 0.1
2 -419.9850973531756040 -6.47e-04 1.10e-03 7.88e-03 1.43e-02 0.700 0.1
***Turning on AO-DIIS***
3 -419.9855653849121495 -4.68e-04 7.89e-04 5.56e-03 1.01e-02 0.700 0.1
4 -419.9858876102625231 -3.22e-04 1.94e-03 1.32e-02 7.08e-03 0.000 0.1
*** Initializing SOSCF ***
---------------------------------------S-O-S-C-F--------------------------------------
Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec)
--------------------------------------------------------------------------------------
5 -419.9866568157423785 -7.69e-04 1.24e-04 8.25e-04 5.93e-04 0.1
*** Restarting incremental Fock matrix formation ***
6 -419.9866578922670328 -1.08e-06 1.65e-04 1.59e-03 2.43e-04 0.1
7 -419.9866532033557291 4.69e-06 1.29e-04 1.44e-03 7.10e-04 0.1
8 -419.9866587201739208 -5.52e-06 9.53e-05 8.61e-04 9.87e-05 0.1
9 -419.9866579051420672 8.15e-07 6.34e-05 5.30e-04 1.23e-04 0.1
10 -419.9866590097781796 -1.10e-06 1.34e-05 9.45e-05 1.70e-05 0.1
11 -419.9866589934380841 1.63e-08 8.67e-06 5.56e-05 3.03e-05 0.1
12 -419.9866590205627404 -2.71e-08 3.44e-06 2.10e-05 4.36e-06 0.1
13 -419.9866590164570539 4.11e-09 2.45e-06 1.39e-05 1.16e-05 0.1
**** Energy Check signals convergence ****
*****************************************************
* SUCCESS *
* SCF CONVERGED AFTER 13 CYCLES *
*****************************************************
**** ENERGY FILE WAS UPDATED (orca.en.tmp) ****
----------------
TOTAL SCF ENERGY
----------------
Total Energy : -419.98665902004956 Eh -11428.41800 eV
Components:
Nuclear Repulsion : 395.75469930038167 Eh 10769.03286 eV
Electronic Energy : -815.74135832043123 Eh -22197.45086 eV
One Electron Energy: -1354.89890348847734 Eh -36868.67353 eV
Two Electron Energy: 539.15754516804611 Eh 14671.22267 eV
Virial components:
Potential Energy : -835.96580973002710 Eh -22747.78616 eV
Kinetic Energy : 415.97915070997749 Eh 11319.36816 eV
Virial Ratio : 2.00963391627497
DFT components:
N(Alpha) : 31.999990055661 electrons
N(Beta) : 31.999990055661 electrons
N(Total) : 63.999980111321 electrons
E(X) : -54.599756346169 Eh
E(C) : -2.143400931016 Eh
E(XC) : -56.743157277186 Eh
---------------
SCF CONVERGENCE
---------------
Last Energy change ... -4.1057e-09 Tolerance : 1.0000e-08
Last MAX-Density change ... 1.3940e-05 Tolerance : 1.0000e-07
Last RMS-Density change ... 2.4467e-06 Tolerance : 5.0000e-09
Last DIIS Error ... 5.9318e-04 Tolerance : 5.0000e-07
Last Orbital Gradient ... 1.1614e-05 Tolerance : 1.0000e-05
Last Orbital Rotation ... 1.9857e-05 Tolerance : 1.0000e-05
Total SCF time: 0 days 0 hours 0 min 1 sec
Finished LeanSCF after 1.4 sec
Maximum memory used throughout the entire LEANSCF-calculation: 9.2 MB
-------------------------------------------------------------------------------
DFT DISPERSION CORRECTION
DFTD4 V3.4.0
-------------------------------------------------------------------------------
------------------------- ----------------
Dispersion correction -0.015221608
------------------------- ----------------
------------------------- --------------------
FINAL SINGLE POINT ENERGY -420.001880628485
------------------------- --------------------
************************************************************
* 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 O : -0.000288195 -0.000250605 0.000067559
2 C : -0.000262507 -0.000137034 0.000044663
3 C : -0.000268821 0.000138049 -0.000023302
4 C : -0.000130238 0.000360473 -0.000090232
5 C : 0.000082035 0.000263709 -0.000072531
6 C : 0.000228630 -0.000024808 -0.000000568
7 C : 0.000367352 -0.000128662 0.000021787
8 O : 0.000345019 -0.000004972 -0.000009527
9 C : -0.000045929 -0.000242607 0.000069431
10 H : -0.000061119 -0.000052766 0.000006995
11 H : -0.000104767 0.000044483 -0.000005052
12 H : -0.000031086 0.000110376 -0.000027598
13 H : 0.000064227 0.000092960 -0.000026385
14 H : 0.000105753 -0.000041368 0.000007927
15 H : -0.000000352 -0.000127227 0.000036832
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 ... 0.0010177323
RMS gradient ... 0.0001517146
MAX gradient ... 0.0003673518
------------------
CARTESIAN GRADIENT
------------------
1 O : 0.005911566 0.004444553 -0.014189886
2 C : -0.006984863 -0.004063510 0.005995633
3 C : -0.002639982 0.000186099 0.000297670
4 C : 0.003077048 0.004289737 -0.000919649
5 C : 0.001265566 -0.002537151 0.000567475
6 C : 0.004811831 0.000852048 0.000041742
7 C : -0.003222737 0.000796523 -0.000749184
8 O : 0.000849829 -0.000308277 0.000291337
9 C : -0.001760900 -0.002762905 0.000527435
10 H : -0.001763166 -0.001378585 0.008276042
11 H : -0.001252665 -0.000501364 0.000055846
12 H : -0.001478294 0.001063777 -0.000222800
13 H : -0.000196031 0.002611210 -0.000750238
14 H : 0.002896020 -0.001679138 0.000566044
15 H : 0.000486778 -0.001013018 0.000212533
Difference to translation invariance:
: -0.0000000000 0.0000000000 -0.0000000000
Difference to rotation invariance:
: -0.0000704355 0.0000686146 -0.0000328898
Norm of the Cartesian gradient ... 0.0234050453
RMS gradient ... 0.0034890182
MAX gradient ... 0.0141898859
-------
TIMINGS
-------
Total SCF gradient time .... 0.399 sec
Densities .... 0.000 sec ( 0.1%)
One electron gradient .... 0.014 sec ( 3.5%)
RI-J Coulomb gradient .... 0.105 sec ( 26.4%)
XC gradient .... 0.248 sec ( 62.3%)
Maximum memory used throughout the entire SCFGRAD-calculation: 29.0 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 .... 15
Number of internal coordinates .... 67
Current Energy .... -420.001880628 Eh
Current gradient norm .... 0.023405045 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 .... 0.994449775
Lowest eigenvalues of augmented Hessian:
-0.001435863 0.016200397 0.016240966 0.025151244 0.025543049
Length of the computed step .... 0.105799591
The final length of the internal step .... 0.105799591
Converting the step to Cartesian space:
Initial RMS(Int)= 0.0129254773
Transforming coordinates:
Iter 0: RMS(Cart)= 0.0225226095 RMS(Int)= 1.0843430497
Iter 5: RMS(Cart)= 0.0000000423 RMS(Int)= 0.0000000304
done
Storing new coordinates .... done
The predicted energy change is .... -0.000725968
Previously predicted energy change .... -0.002955680
Actually observed energy change .... -0.003677043
Ratio of predicted to observed change .... 1.244059860
New trust radius .... 0.450000000
.--------------------.
----------------------|Geometry convergence|-------------------------
Item value Tolerance Converged
---------------------------------------------------------------------
Energy change -0.0036770432 0.0000050000 NO
RMS gradient 0.0023093196 0.0001000000 NO
MAX gradient 0.0128017718 0.0003000000 NO
RMS step 0.0129254773 0.0020000000 NO
MAX step 0.0798544164 0.0040000000 NO
-------------------------------------------------------------------------
........................................................
Max(Bonds) 0.0065 Max(Angles) 4.58
Max(Dihed) 1.88 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,O 0) 1.3627 -0.006480 0.0065 1.3692
2. B(C 2,C 1) 1.4122 0.002215 0.0018 1.4140
3. B(C 3,C 2) 1.4111 0.004429 -0.0015 1.4096
4. B(C 4,C 3) 1.4012 0.002780 -0.0005 1.4007
5. B(C 5,C 4) 1.4138 0.003123 0.0010 1.4148
6. B(C 6,C 5) 1.4856 0.000849 0.0024 1.4880
7. B(O 7,C 6) 1.2201 0.000429 -0.0025 1.2176
8. B(C 8,C 5) 1.4137 0.004979 -0.0013 1.4124
9. B(C 8,C 1) 1.4096 0.003320 -0.0006 1.4090
10. B(H 9,O 0) 0.9677 -0.004897 0.0045 0.9721
11. B(H 10,C 2) 1.1023 0.001072 -0.0009 1.1014
12. B(H 11,C 3) 1.1028 0.001412 -0.0002 1.1026
13. B(H 12,C 4) 1.1027 0.001687 -0.0013 1.1013
14. B(H 13,C 6) 1.1369 0.002169 0.0022 1.1391
15. B(H 14,C 8) 1.1035 0.001115 -0.0006 1.1029
16. A(C 1,O 0,H 9) 115.02 0.012802 -4.58 110.45
17. A(O 0,C 1,C 8) 120.12 -0.000424 0.31 120.43
18. A(C 2,C 1,C 8) 119.24 0.000345 -0.09 119.15
19. A(O 0,C 1,C 2) 120.50 0.000063 -0.25 120.26
20. A(C 1,C 2,C 3) 120.48 -0.000046 -0.06 120.42
21. A(C 3,C 2,H 10) 121.58 0.000868 -0.24 121.34
22. A(C 1,C 2,H 10) 117.93 -0.000823 0.30 118.23
23. A(C 2,C 3,H 11) 119.03 -0.001020 0.29 119.32
24. A(C 2,C 3,C 4) 120.13 -0.000403 0.36 120.49
25. A(C 4,C 3,H 11) 120.84 0.001423 -0.66 120.18
26. A(C 5,C 4,H 12) 119.30 0.001679 -0.52 118.78
27. A(C 3,C 4,C 5) 119.89 0.001096 -0.53 119.36
28. A(C 3,C 4,H 12) 120.81 -0.002775 1.05 121.86
29. A(C 4,C 5,C 6) 120.03 0.000103 -0.09 119.94
30. A(C 4,C 5,C 8) 119.89 -0.001188 0.40 120.29
31. A(C 6,C 5,C 8) 120.08 0.001085 -0.32 119.76
32. A(C 5,C 6,O 7) 124.54 -0.000611 0.51 125.05
33. A(O 7,C 6,H 13) 120.18 -0.002493 0.65 120.83
34. A(C 5,C 6,H 13) 115.28 0.003102 -1.16 114.12
35. A(C 5,C 8,H 14) 120.42 -0.000362 0.20 120.62
36. A(C 1,C 8,C 5) 120.37 0.000196 -0.09 120.28
37. A(C 1,C 8,H 14) 119.21 0.000166 -0.11 119.10
38. D(C 2,C 1,O 0,H 9) 88.56 0.000669 -1.88 86.68
39. D(C 8,C 1,O 0,H 9) -95.71 0.000430 -1.63 -97.34
40. D(C 3,C 2,C 1,C 8) -0.02 -0.000029 0.07 0.05
41. D(H 10,C 2,C 1,O 0) -3.48 -0.000267 0.33 -3.15
42. D(C 3,C 2,C 1,O 0) 175.75 -0.000298 0.35 176.10
43. D(H 10,C 2,C 1,C 8) -179.24 0.000002 0.05 -179.20
44. D(C 4,C 3,C 2,C 1) 0.08 0.000051 -0.12 -0.04
45. D(H 11,C 3,C 2,H 10) -0.57 -0.000040 0.03 -0.54
46. D(H 11,C 3,C 2,C 1) -179.77 0.000006 -0.00 -179.77
47. D(C 4,C 3,C 2,H 10) 179.27 0.000005 -0.09 179.18
48. D(H 12,C 4,C 3,C 2) -179.94 -0.000065 0.15 -179.79
49. D(H 12,C 4,C 3,H 11) -0.10 -0.000023 0.03 -0.07
50. D(C 5,C 4,C 3,H 11) 179.64 -0.000015 -0.00 179.64
51. D(C 5,C 4,C 3,C 2) -0.20 -0.000057 0.12 -0.08
52. D(C 6,C 5,C 4,C 3) -179.72 0.000016 -0.01 -179.72
53. D(C 8,C 5,C 4,H 12) -179.99 0.000031 -0.10 -180.09
54. D(C 8,C 5,C 4,C 3) 0.26 0.000034 -0.06 0.19
55. D(C 6,C 5,C 4,H 12) 0.03 0.000013 -0.04 -0.01
56. D(H 13,C 6,C 5,C 8) -0.39 -0.000195 0.84 0.44
57. D(H 13,C 6,C 5,C 4) 179.58 -0.000178 0.78 180.36
58. D(O 7,C 6,C 5,C 8) 179.92 0.000204 -0.93 178.99
59. D(O 7,C 6,C 5,C 4) -0.11 0.000221 -0.98 -1.10
60. D(H 14,C 8,C 5,C 6) 0.60 0.000050 -0.08 0.53
61. D(H 14,C 8,C 5,C 4) -179.37 0.000032 -0.02 -179.39
62. D(C 1,C 8,C 5,C 6) 179.77 0.000008 -0.05 179.73
63. D(C 1,C 8,C 5,C 4) -0.20 -0.000010 0.01 -0.19
64. D(H 14,C 8,C 1,C 2) 179.26 -0.000037 0.02 179.28
65. D(H 14,C 8,C 1,O 0) 3.48 0.000211 -0.21 3.26
66. D(C 5,C 8,C 1,C 2) 0.08 0.000010 -0.02 0.06
67. D(C 5,C 8,C 1,O 0) -175.70 0.000257 -0.25 -175.95
----------------------------------------------------------------------------
Geometry step timings:
Preparation and reading OPT file: 0.000 s ( 0.674 %)
Internal coordinates : 0.000 s ( 0.771 %)
B/P matrices and projection : 0.000 s (17.582 %)
Hessian update/contruction : 0.000 s ( 7.466 %)
Making the step : 0.000 s (13.632 %)
Converting the step to Cartesian: 0.000 s ( 1.830 %)
Storing new data : 0.000 s ( 1.060 %)
Checking convergence : 0.000 s ( 1.156 %)
Final printing : 0.001 s (55.780 %)
Total time : 0.002 s
Time for energy+gradient : 4.260 s
Time for complete geometry iter : 4.856 s
*************************************************************
* GEOMETRY OPTIMIZATION CYCLE 4 *
*************************************************************
---------------------------------
CARTESIAN COORDINATES (ANGSTROEM)
---------------------------------
O -2.319600 -1.503233 0.607913
C -1.325181 -0.629236 0.258598
C -1.638058 0.706360 -0.084541
C -0.611206 1.630508 -0.364756
C 0.732499 1.239363 -0.306308
C 1.052352 -0.094852 0.039001
C 2.475705 -0.522611 0.110985
O 3.433213 0.191120 -0.126520
C 0.025996 -1.024169 0.317961
H -2.692729 -1.926993 -0.183414
H -2.698551 1.002176 -0.113259
H -0.875548 2.668401 -0.626622
H 1.552602 1.943478 -0.517467
H 2.619024 -1.617376 0.391052
H 0.269483 -2.062936 0.597377
----------------------------
CARTESIAN COORDINATES (A.U.)
----------------------------
NO LB ZA FRAG MASS X Y Z
0 O 8.0000 0 15.999 -4.383408 -2.840698 1.148790
1 C 6.0000 0 12.011 -2.504229 -1.189085 0.488679
2 C 6.0000 0 12.011 -3.095481 1.334828 -0.159759
3 C 6.0000 0 12.011 -1.155012 3.081215 -0.689288
4 C 6.0000 0 12.011 1.384223 2.342056 -0.578839
5 C 6.0000 0 12.011 1.988658 -0.179244 0.073702
6 C 6.0000 0 12.011 4.678404 -0.987592 0.209730
7 O 8.0000 0 15.999 6.487832 0.361164 -0.239089
8 C 6.0000 0 12.011 0.049125 -1.935399 0.600860
9 H 1.0000 0 1.008 -5.088520 -3.641490 -0.346602
10 H 1.0000 0 1.008 -5.099522 1.893839 -0.214029
11 H 1.0000 0 1.008 -1.654545 5.042547 -1.184144
12 H 1.0000 0 1.008 2.933992 3.672642 -0.977870
13 H 1.0000 0 1.008 4.949238 -3.056398 0.738980
14 H 1.0000 0 1.008 0.509249 -3.898384 1.128880
--------------------------------
INTERNAL COORDINATES (ANGSTROEM)
--------------------------------
O 0 0 0 0.000000000000 0.00000000 0.00000000
C 1 0 0 1.369218420758 0.00000000 0.00000000
C 2 1 0 1.414020918638 120.27335464 0.00000000
C 3 2 1 1.409607826319 120.41766035 176.08796974
C 4 3 2 1.400698308452 120.49427521 359.95230699
C 5 4 3 1.414804642636 119.36721530 359.92263845
C 6 5 4 1.487982626886 119.94471896 180.27831724
O 7 6 5 1.217637842845 125.04826839 358.90648754
C 2 1 3 1.408962178372 120.45166901 175.98169728
H 1 2 3 0.972109937430 110.44725445 86.68153855
H 3 2 1 1.101352706812 118.23459610 356.83953446
H 4 3 2 1.102574779178 119.32148173 180.23360803
H 5 4 3 1.101333092953 121.85778209 180.21395841
H 7 6 5 1.139073532304 114.11339707 180.36007466
H 9 2 1 1.102903160377 119.10354024 3.25312676
---------------------------
INTERNAL COORDINATES (A.U.)
---------------------------
O 0 0 0 0.000000000000 0.00000000 0.00000000
C 1 0 0 2.587447832752 0.00000000 0.00000000
C 2 1 0 2.672112283862 120.27335464 0.00000000
C 3 2 1 2.663772747975 120.41766035 176.08796974
C 4 3 2 2.646936199221 120.49427521 359.95230699
C 5 4 3 2.673593307583 119.36721530 359.92263845
C 6 5 4 2.811879656848 119.94471896 180.27831724
O 7 6 5 2.301002053276 125.04826839 358.90648754
C 2 1 3 2.662552650177 120.45166901 175.98169728
H 1 2 3 1.837021553806 110.44725445 86.68153855
H 3 2 1 2.081254992728 118.23459610 356.83953446
H 4 3 2 2.083564374816 119.32148173 180.23360803
H 5 4 3 2.081217927906 121.85778209 180.21395841
H 7 6 5 2.152537022452 114.11339707 180.36007466
H 9 2 1 2.084184925349 119.10354024 3.25312676
************************************************************
* 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 ... 15
Number of basis functions ... 156
Number of shells ... 72
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 ... 507
# of shells in Aux-J ... 165
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 = 72
=> 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 ... 2628
Shell pairs after pre-screening ... 2432
Total number of primitive shell pairs ... 9726
Primitive shell pairs kept ... 6555
la=0 lb=0: 720 shell pairs
la=1 lb=0: 874 shell pairs
la=1 lb=1: 281 shell pairs
la=2 lb=0: 317 shell pairs
la=2 lb=1: 199 shell pairs
la=2 lb=2: 41 shell pairs
Checking whether 4 symmetric matrices of dimension 156 fit in memory
:Max Core in MB = 4096.00
MB in use = 6.68
MB left = 4089.32
MB needed = 0.37
Data fit in memory = YES
Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.0 sec)
Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 395.664528903821 Eh
Diagonalization of the overlap matrix:
Smallest eigenvalue ... 2.888e-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 ... 0.001 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 ... 73650
Total number of batches ... 1157
Average number of points per batch ... 63
Average number of grid points per atom ... 4910
Grids setup in 0.3 sec
Initializing property integral containers ... done ( 0.0 sec)
SHARK setup successfully completed in 0.4 seconds
Maximum memory used throughout the entire STARTUP-calculation: 19.9 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: 9.3 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 -419.9863462327708135 0.00e+00 6.54e-04 6.51e-03 1.43e-02 0.700 0.1
2 -419.9866860492904266 -3.40e-04 5.82e-04 5.78e-03 1.03e-02 0.700 0.1
***Turning on AO-DIIS***
3 -419.9869383707008978 -2.52e-04 4.43e-04 4.27e-03 7.39e-03 0.700 0.1
4 -419.9871143493251680 -1.76e-04 1.09e-03 1.02e-02 5.17e-03 0.000 0.1
*** Initializing SOSCF ***
---------------------------------------S-O-S-C-F--------------------------------------
Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec)
--------------------------------------------------------------------------------------
5 -419.9875270389954380 -4.13e-04 7.16e-05 6.72e-04 5.29e-04 0.1
*** Restarting incremental Fock matrix formation ***
6 -419.9875268898543368 1.49e-07 1.86e-04 2.32e-03 2.66e-04 0.1
7 -419.9875204054960136 6.48e-06 1.46e-04 1.89e-03 8.74e-04 0.1
8 -419.9875276849541592 -7.28e-06 2.47e-05 2.04e-04 2.53e-05 0.1
9 -419.9875276193742479 6.56e-08 1.54e-05 1.49e-04 5.33e-05 0.1
10 -419.9875277041998629 -8.48e-08 8.87e-06 5.79e-05 1.05e-05 0.1
11 -419.9875276946877989 9.51e-09 6.04e-06 4.16e-05 1.99e-05 0.1
**** Energy Check signals convergence ****
*****************************************************
* SUCCESS *
* SCF CONVERGED AFTER 11 CYCLES *
*****************************************************
**** ENERGY FILE WAS UPDATED (orca.en.tmp) ****
----------------
TOTAL SCF ENERGY
----------------
Total Energy : -419.98752770806271 Eh -11428.44164 eV
Components:
Nuclear Repulsion : 395.66452890382146 Eh 10766.57919 eV
Electronic Energy : -815.65205661188418 Eh -22195.02083 eV
One Electron Energy: -1354.68262845154504 Eh -36862.78839 eV
Two Electron Energy: 539.03057183966087 Eh 14667.76755 eV
Virial components:
Potential Energy : -835.97411274870012 Eh -22748.01209 eV
Kinetic Energy : 415.98658504063741 Eh 11319.57045 eV
Virial Ratio : 2.00961796079803
DFT components:
N(Alpha) : 31.999989476813 electrons
N(Beta) : 31.999989476813 electrons
N(Total) : 63.999978953626 electrons
E(X) : -54.597815611402 Eh
E(C) : -2.143296059563 Eh
E(XC) : -56.741111670965 Eh
---------------
SCF CONVERGENCE
---------------
Last Energy change ... -9.5121e-09 Tolerance : 1.0000e-08
Last MAX-Density change ... 4.1564e-05 Tolerance : 1.0000e-07
Last RMS-Density change ... 6.0443e-06 Tolerance : 5.0000e-09
Last DIIS Error ... 5.2878e-04 Tolerance : 5.0000e-07
Last Orbital Gradient ... 1.9913e-05 Tolerance : 1.0000e-05
Last Orbital Rotation ... 4.0167e-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: 9.2 MB
-------------------------------------------------------------------------------
DFT DISPERSION CORRECTION
DFTD4 V3.4.0
-------------------------------------------------------------------------------
------------------------- ----------------
Dispersion correction -0.015229371
------------------------- ----------------
------------------------- --------------------
FINAL SINGLE POINT ENERGY -420.002757078748
------------------------- --------------------
************************************************************
* 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 O : -0.000288096 -0.000251274 0.000062369
2 C : -0.000263091 -0.000138400 0.000046299
3 C : -0.000269518 0.000136374 -0.000022843
4 C : -0.000130513 0.000359433 -0.000090926
5 C : 0.000081068 0.000265771 -0.000073548
6 C : 0.000227535 -0.000023064 -0.000000354
7 C : 0.000367338 -0.000127403 0.000022003
8 O : 0.000345431 -0.000005727 -0.000011635
9 C : -0.000044127 -0.000242501 0.000071537
10 H : -0.000060535 -0.000051637 0.000011255
11 H : -0.000104993 0.000044543 -0.000004824
12 H : -0.000031267 0.000110260 -0.000028060
13 H : 0.000064389 0.000092698 -0.000026709
14 H : 0.000106001 -0.000041879 0.000007693
15 H : 0.000000378 -0.000127193 0.000037743
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 ... 0.0010179611
RMS gradient ... 0.0001517487
MAX gradient ... 0.0003673377
------------------
CARTESIAN GRADIENT
------------------
1 O : 0.002848141 0.004790167 -0.004399331
2 C : -0.005702650 -0.007115939 0.002688791
3 C : -0.003572918 0.001923960 0.000015978
4 C : 0.001439763 0.001033501 -0.000006931
5 C : 0.002007543 0.002252094 -0.000716611
6 C : 0.001648154 -0.001028903 -0.000448507
7 C : 0.001382252 0.005383410 0.001423697
8 O : -0.000835344 -0.002181674 -0.000418680
9 C : 0.000136244 -0.002665077 0.000226186
10 H : 0.000369883 -0.000653032 0.002472256
11 H : -0.000616091 -0.000268038 -0.000099462
12 H : -0.000417930 0.000972037 -0.000224460
13 H : 0.000199044 0.001098120 -0.000312988
14 H : 0.001050439 -0.002857479 -0.000260439
15 H : 0.000063468 -0.000683149 0.000060501
Difference to translation invariance:
: 0.0000000000 0.0000000000 0.0000000000
Difference to rotation invariance:
: -0.0000569528 0.0000434749 -0.0000266204
Norm of the Cartesian gradient ... 0.0154655522
RMS gradient ... 0.0023054684
MAX gradient ... 0.0071159386
-------
TIMINGS
-------
Total SCF gradient time .... 0.422 sec
Densities .... 0.000 sec ( 0.1%)
One electron gradient .... 0.014 sec ( 3.4%)
RI-J Coulomb gradient .... 0.113 sec ( 26.9%)
XC gradient .... 0.261 sec ( 61.9%)
Maximum memory used throughout the entire SCFGRAD-calculation: 29.0 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 .... 15
Number of internal coordinates .... 67
Current Energy .... -420.002757079 Eh
Current gradient norm .... 0.015465552 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 .... 0.987529676
Lowest eigenvalues of augmented Hessian:
-0.000732113 0.016199373 0.017698641 0.023673612 0.025160997
Length of the computed step .... 0.159421000
The final length of the internal step .... 0.159421000
Converting the step to Cartesian space:
Initial RMS(Int)= 0.0194763750
Transforming coordinates:
Iter 0: RMS(Cart)= 0.0254011744 RMS(Int)= 1.0748593703
Iter 5: RMS(Cart)= 0.0000000231 RMS(Int)= 0.0000000177
done
Storing new coordinates .... done
The predicted energy change is .... -0.000375360
Previously predicted energy change .... -0.000725968
Actually observed energy change .... -0.000876450
Ratio of predicted to observed change .... 1.207285727
New trust radius .... 0.675000000
.--------------------.
----------------------|Geometry convergence|-------------------------
Item value Tolerance Converged
---------------------------------------------------------------------
Energy change -0.0008764503 0.0000050000 NO
RMS gradient 0.0014736202 0.0001000000 NO
MAX gradient 0.0054703991 0.0003000000 NO
RMS step 0.0194763750 0.0020000000 NO
MAX step 0.0654148367 0.0040000000 NO
-------------------------------------------------------------------------
........................................................
Max(Bonds) 0.0084 Max(Angles) 2.73
Max(Dihed) 3.75 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,O 0) 1.3692 -0.005470 0.0084 1.3777
2. B(C 2,C 1) 1.4140 0.003593 -0.0020 1.4120
3. B(C 3,C 2) 1.4096 0.003646 -0.0035 1.4061
4. B(C 4,C 3) 1.4007 0.002203 -0.0018 1.3989
5. B(C 5,C 4) 1.4148 0.003564 -0.0022 1.4126
6. B(C 6,C 5) 1.4880 0.001465 -0.0002 1.4878
7. B(O 7,C 6) 1.2176 -0.001854 -0.0001 1.2176
8. B(C 8,C 5) 1.4124 0.004324 -0.0039 1.4085
9. B(C 8,C 1) 1.4090 0.003390 -0.0031 1.4059
10. B(H 9,O 0) 0.9721 -0.001867 0.0033 0.9754
11. B(H 10,C 2) 1.1014 0.000524 -0.0009 1.1004
12. B(H 11,C 3) 1.1026 0.001068 -0.0012 1.1013
13. B(H 12,C 4) 1.1013 0.000910 -0.0015 1.0998
14. B(H 13,C 6) 1.1391 0.002814 -0.0025 1.1366
15. B(H 14,C 8) 1.1029 0.000673 -0.0010 1.1019
16. A(C 1,O 0,H 9) 110.45 0.002805 -2.73 107.72
17. A(O 0,C 1,C 8) 120.45 0.001109 0.00 120.46
18. A(C 2,C 1,C 8) 119.15 -0.000304 0.01 119.16
19. A(O 0,C 1,C 2) 120.27 -0.000823 0.01 120.28
20. A(C 1,C 2,C 3) 120.42 -0.000246 0.01 120.42
21. A(C 3,C 2,H 10) 121.34 0.000526 -0.21 121.13
22. A(C 1,C 2,H 10) 118.23 -0.000280 0.20 118.44
23. A(C 2,C 3,H 11) 119.32 -0.000645 0.24 119.56
24. A(C 2,C 3,C 4) 120.49 0.000941 0.05 120.54
25. A(C 4,C 3,H 11) 120.18 -0.000296 -0.29 119.89
26. A(C 5,C 4,H 12) 118.77 0.001017 -0.44 118.34
27. A(C 3,C 4,C 5) 119.37 -0.000541 -0.17 119.19
28. A(C 3,C 4,H 12) 121.86 -0.000477 0.61 122.47
29. A(C 4,C 5,C 6) 119.94 -0.000433 0.03 119.97
30. A(C 4,C 5,C 8) 120.29 0.000104 0.18 120.47
31. A(C 6,C 5,C 8) 119.76 0.000329 -0.20 119.56
32. A(C 5,C 6,O 7) 125.05 0.001099 0.09 125.14
33. A(O 7,C 6,H 13) 120.82 -0.001353 0.51 121.33
34. A(C 5,C 6,H 13) 114.11 0.000213 -0.62 113.50
35. A(C 5,C 8,H 14) 120.62 0.000062 0.10 120.72
36. A(C 1,C 8,C 5) 120.27 0.000046 -0.07 120.21
37. A(C 1,C 8,H 14) 119.10 -0.000109 -0.03 119.07
38. D(C 2,C 1,O 0,H 9) 86.68 0.000947 -3.19 83.49
39. D(C 8,C 1,O 0,H 9) -97.34 0.000634 -2.62 -99.96
40. D(C 3,C 2,C 1,C 8) 0.05 -0.000092 0.24 0.30
41. D(H 10,C 2,C 1,O 0) -3.16 -0.000299 0.72 -2.44
42. D(C 3,C 2,C 1,O 0) 176.09 -0.000345 0.83 176.91
43. D(H 10,C 2,C 1,C 8) -179.19 -0.000047 0.14 -179.05
44. D(C 4,C 3,C 2,C 1) -0.05 0.000066 -0.18 -0.22
45. D(H 11,C 3,C 2,H 10) -0.54 -0.000009 0.01 -0.53
46. D(H 11,C 3,C 2,C 1) -179.77 0.000044 -0.10 -179.87
47. D(C 4,C 3,C 2,H 10) 179.18 0.000013 -0.07 179.11
48. D(H 12,C 4,C 3,C 2) -179.79 -0.000006 0.05 -179.74
49. D(H 12,C 4,C 3,H 11) -0.07 0.000015 -0.02 -0.09
50. D(C 5,C 4,C 3,H 11) 179.64 -0.000008 0.00 179.64
51. D(C 5,C 4,C 3,C 2) -0.08 -0.000030 0.08 -0.00
52. D(C 6,C 5,C 4,C 3) -179.72 0.000067 -0.14 -179.86
53. D(C 8,C 5,C 4,H 12) 179.91 -0.000007 -0.02 179.90
54. D(C 8,C 5,C 4,C 3) 0.20 0.000020 -0.05 0.15
55. D(C 6,C 5,C 4,H 12) -0.00 0.000040 -0.11 -0.12
56. D(H 13,C 6,C 5,C 8) 0.44 0.000934 -3.65 -3.21
57. D(H 13,C 6,C 5,C 4) -179.64 0.000887 -3.55 -183.19
58. D(O 7,C 6,C 5,C 8) 178.99 -0.000929 3.65 182.64
59. D(O 7,C 6,C 5,C 4) -1.09 -0.000976 3.75 2.65
60. D(H 14,C 8,C 5,C 6) 0.52 0.000010 0.01 0.54
61. D(H 14,C 8,C 5,C 4) -179.39 0.000057 -0.08 -179.48
62. D(C 1,C 8,C 5,C 6) 179.73 -0.000095 0.21 179.94
63. D(C 1,C 8,C 5,C 4) -0.19 -0.000048 0.12 -0.07
64. D(H 14,C 8,C 1,C 2) 179.28 -0.000020 -0.01 179.26
65. D(H 14,C 8,C 1,O 0) 3.25 0.000312 -0.58 2.68
66. D(C 5,C 8,C 1,C 2) 0.06 0.000082 -0.21 -0.15
67. D(C 5,C 8,C 1,O 0) -175.96 0.000414 -0.78 -176.74
----------------------------------------------------------------------------
Geometry step timings:
Preparation and reading OPT file: 0.000 s ( 1.601 %)
Internal coordinates : 0.000 s ( 2.954 %)
B/P matrices and projection : 0.001 s (18.670 %)
Hessian update/contruction : 0.000 s ( 5.727 %)
Making the step : 0.000 s (10.755 %)
Converting the step to Cartesian: 0.000 s ( 1.240 %)
Storing new data : 0.000 s ( 0.676 %)
Checking convergence : 0.000 s ( 0.789 %)
Final printing : 0.003 s (57.565 %)
Total time : 0.004 s
Time for energy+gradient : 4.126 s
Time for complete geometry iter : 4.700 s
*************************************************************
* GEOMETRY OPTIMIZATION CYCLE 5 *
*************************************************************
---------------------------------
CARTESIAN COORDINATES (ANGSTROEM)
---------------------------------
O -2.315560 -1.517909 0.613939
C -1.318129 -0.633281 0.266766
C -1.635288 0.700184 -0.072396
C -0.614943 1.622619 -0.364118
C 0.728397 1.234874 -0.318198
C 1.049752 -0.097126 0.025389
C 2.472836 -0.527377 0.082411
O 3.431436 0.199862 -0.103743
C 0.031042 -1.025523 0.315328
H -2.692044 -1.879218 -0.210181
H -2.694379 0.998378 -0.091370
H -0.878276 2.659734 -0.624830
H 1.551568 1.930874 -0.536176
H 2.606228 -1.602808 0.425105
H 0.277361 -2.063283 0.592073
----------------------------
CARTESIAN COORDINATES (A.U.)
----------------------------
NO LB ZA FRAG MASS X Y Z
0 O 8.0000 0 15.999 -4.375775 -2.868433 1.160177
1 C 6.0000 0 12.011 -2.490903 -1.196727 0.504114
2 C 6.0000 0 12.011 -3.090246 1.323156 -0.136809
3 C 6.0000 0 12.011 -1.162073 3.066305 -0.688083
4 C 6.0000 0 12.011 1.376471 2.333573 -0.601306
5 C 6.0000 0 12.011 1.983744 -0.183542 0.047979
6 C 6.0000 0 12.011 4.672983 -0.996598 0.155735
7 O 8.0000 0 15.999 6.484474 0.377684 -0.196045
8 C 6.0000 0 12.011 0.058660 -1.937957 0.595883
9 H 1.0000 0 1.008 -5.087225 -3.551207 -0.397185
10 H 1.0000 0 1.008 -5.091638 1.886661 -0.172664
11 H 1.0000 0 1.008 -1.659701 5.026169 -1.180757
12 H 1.0000 0 1.008 2.932038 3.648823 -1.013227
13 H 1.0000 0 1.008 4.925057 -3.028868 0.803333
14 H 1.0000 0 1.008 0.524137 -3.899040 1.118856
--------------------------------
INTERNAL COORDINATES (ANGSTROEM)
--------------------------------
O 0 0 0 0.000000000000 0.00000000 0.00000000
C 1 0 0 1.377666886547 0.00000000 0.00000000
C 2 1 0 1.412001729445 120.28580532 0.00000000
C 3 2 1 1.406090921484 120.42285702 176.90412437
C 4 3 2 1.398934514671 120.54267445 359.77380277
C 5 4 3 1.412637294230 119.19471652 0.00000000
C 6 5 4 1.487795738308 119.97301317 180.13494429
O 7 6 5 1.217555673536 125.06332561 2.65455647
C 2 1 3 1.405871331308 120.46036696 176.56041311
H 1 2 3 0.975427012759 107.72073885 83.48501619
H 3 2 1 1.100433190004 118.43920323 357.55337079
H 4 3 2 1.101327525526 119.56314208 180.13323059
H 5 4 3 1.099791277366 122.46744302 180.26450160
H 7 6 5 1.136566862374 113.41862612 176.80981061
H 9 2 1 1.101911081338 119.07526677 2.66712066
---------------------------
INTERNAL COORDINATES (A.U.)
---------------------------
O 0 0 0 0.000000000000 0.00000000 0.00000000
C 1 0 0 2.603413119346 0.00000000 0.00000000
C 2 1 0 2.668296569274 120.28580532 0.00000000
C 3 2 1 2.657126760997 120.42285702 176.90412437
C 4 3 2 2.643603112018 120.54267445 359.77380277
C 5 4 3 2.669497612659 119.19471652 0.00000000
C 6 5 4 2.811526488618 119.97301317 180.13494429
O 7 6 5 2.300846775785 125.06332561 2.65455647
C 2 1 3 2.656711795704 120.46036696 176.56041311
H 1 2 3 1.843289917744 107.72073885 83.48501619
H 3 2 1 2.079517357785 118.43920323 357.55337079
H 4 3 2 2.081207406994 119.56314208 180.13323059
H 5 4 3 2.078304318698 122.46744302 180.26450160
H 7 6 5 2.147800102776 113.41862612 176.80981061
H 9 2 1 2.082310167661 119.07526677 2.66712066
************************************************************
* 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 ... 15
Number of basis functions ... 156
Number of shells ... 72
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 ... 507
# of shells in Aux-J ... 165
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 = 72
=> 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 ... 2628
Shell pairs after pre-screening ... 2436
Total number of primitive shell pairs ... 9726
Primitive shell pairs kept ... 6562
la=0 lb=0: 721 shell pairs
la=1 lb=0: 874 shell pairs
la=1 lb=1: 282 shell pairs
la=2 lb=0: 318 shell pairs
la=2 lb=1: 200 shell pairs
la=2 lb=2: 41 shell pairs
Checking whether 4 symmetric matrices of dimension 156 fit in memory
:Max Core in MB = 4096.00
MB in use = 6.68
MB left = 4089.32
MB needed = 0.37
Data fit in memory = YES
Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.0 sec)
Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 396.012799248809 Eh
Diagonalization of the overlap matrix:
Smallest eigenvalue ... 2.835e-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 ... 73661
Total number of batches ... 1156
Average number of points per batch ... 63
Average number of grid points per atom ... 4911
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: 19.9 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: 9.3 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 -419.9850917154403760 0.00e+00 8.18e-04 8.15e-03 1.74e-02 0.700 0.1
2 -419.9857400383001504 -6.48e-04 7.42e-04 7.26e-03 1.35e-02 0.700 0.1
***Turning on AO-DIIS***
3 -419.9862349522214799 -4.95e-04 5.62e-04 5.30e-03 9.78e-03 0.700 0.1
4 -419.9865838327151550 -3.49e-04 1.39e-03 1.26e-02 7.01e-03 0.000 0.1
*** Initializing SOSCF ***
---------------------------------------S-O-S-C-F--------------------------------------
Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec)
--------------------------------------------------------------------------------------
5 -419.9873994918028757 -8.16e-04 6.57e-05 3.63e-04 2.72e-04 0.1
*** Restarting incremental Fock matrix formation ***
6 -419.9874008891473522 -1.40e-06 1.17e-04 5.11e-04 2.06e-04 0.1
7 -419.9874014444045542 -5.55e-07 6.09e-05 4.80e-04 1.23e-04 0.1
8 -419.9874015602753161 -1.16e-07 5.06e-05 3.95e-04 1.01e-04 0.1
9 -419.9874017278492602 -1.68e-07 3.70e-05 2.55e-04 7.33e-05 0.1
10 -419.9874016763837972 5.15e-08 2.95e-05 1.41e-04 6.23e-05 0.1
11 -419.9874018240744817 -1.48e-07 7.81e-06 6.93e-05 1.14e-05 0.1
12 -419.9874018211228304 2.95e-09 4.95e-06 4.86e-05 2.30e-05 0.1
**** Energy Check signals convergence ****
*****************************************************
* SUCCESS *
* SCF CONVERGED AFTER 12 CYCLES *
*****************************************************
**** ENERGY FILE WAS UPDATED (orca.en.tmp) ****
----------------
TOTAL SCF ENERGY
----------------
Total Energy : -419.98740182928191 Eh -11428.43821 eV
Components:
Nuclear Repulsion : 396.01279924880885 Eh 10776.05611 eV
Electronic Energy : -816.00020107809075 Eh -22204.49433 eV
One Electron Energy: -1355.35432031002756 Eh -36881.06605 eV
Two Electron Energy: 539.35411923193681 Eh 14676.57173 eV
Virial components:
Potential Energy : -836.01120090901486 Eh -22749.02131 eV
Kinetic Energy : 416.02379907973301 Eh 11320.58310 eV
Virial Ratio : 2.00952734617182
DFT components:
N(Alpha) : 31.999983424037 electrons
N(Beta) : 31.999983424037 electrons
N(Total) : 63.999966848075 electrons
E(X) : -54.604030473083 Eh
E(C) : -2.143767884486 Eh
E(XC) : -56.747798357569 Eh
---------------
SCF CONVERGENCE
---------------
Last Energy change ... -2.9517e-09 Tolerance : 1.0000e-08
Last MAX-Density change ... 4.8585e-05 Tolerance : 1.0000e-07
Last RMS-Density change ... 4.9527e-06 Tolerance : 5.0000e-09
Last DIIS Error ... 2.7220e-04 Tolerance : 5.0000e-07
Last Orbital Gradient ... 2.2992e-05 Tolerance : 1.0000e-05
Last Orbital Rotation ... 3.8171e-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: 9.3 MB
-------------------------------------------------------------------------------
DFT DISPERSION CORRECTION
DFTD4 V3.4.0
-------------------------------------------------------------------------------
------------------------- ----------------
Dispersion correction -0.015252826
------------------------- ----------------
------------------------- --------------------
FINAL SINGLE POINT ENERGY -420.002654655769
------------------------- --------------------
************************************************************
* 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 O : -0.000288447 -0.000251608 0.000059150
2 C : -0.000262868 -0.000138270 0.000048243
3 C : -0.000269404 0.000135673 -0.000020101
4 C : -0.000131479 0.000358664 -0.000090146
5 C : 0.000079623 0.000264908 -0.000076407
6 C : 0.000226139 -0.000022578 -0.000003112
7 C : 0.000367699 -0.000127597 0.000017950
8 O : 0.000346245 -0.000003732 -0.000007893
9 C : -0.000042608 -0.000241960 0.000070470
10 H : -0.000060299 -0.000051561 0.000014438
11 H : -0.000105185 0.000044898 -0.000003567
12 H : -0.000031591 0.000110496 -0.000027945
13 H : 0.000064876 0.000092177 -0.000027580
14 H : 0.000106487 -0.000041991 0.000008929
15 H : 0.000000815 -0.000127520 0.000037570
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 ... 0.0010173531
RMS gradient ... 0.0001516580
MAX gradient ... 0.0003676988
------------------
CARTESIAN GRADIENT
------------------
1 O : -0.001119094 0.002696754 0.002165938
2 C : -0.001592846 -0.004929298 -0.000477941
3 C : -0.001493651 0.002239783 0.000132947
4 C : -0.000157797 -0.001545223 0.000407072
5 C : 0.001290836 0.003119717 -0.000664958
6 C : -0.000979203 -0.000607696 0.003707633
7 C : 0.002267555 0.000601788 -0.011968055
8 O : -0.001085812 -0.000498004 0.004319035
9 C : 0.001235644 -0.000368028 -0.000286067
10 H : 0.001745739 -0.000352711 -0.001319656
11 H : 0.000084577 -0.000142973 -0.000110140
12 H : 0.000317708 0.000251898 -0.000107334
13 H : 0.000058973 -0.000239258 0.000074358
14 H : -0.000436513 -0.000201709 0.004064307
15 H : -0.000136116 -0.000025040 0.000062860
Difference to translation invariance:
: 0.0000000000 -0.0000000000 -0.0000000000
Difference to rotation invariance:
: -0.0000682767 -0.0000073578 -0.0000101817
Norm of the Cartesian gradient ... 0.0164186123
RMS gradient ... 0.0024475422
MAX gradient ... 0.0119680554
-------
TIMINGS
-------
Total SCF gradient time .... 0.453 sec
Densities .... 0.000 sec ( 0.1%)
One electron gradient .... 0.020 sec ( 4.4%)
RI-J Coulomb gradient .... 0.145 sec ( 32.1%)
XC gradient .... 0.255 sec ( 56.3%)
Maximum memory used throughout the entire SCFGRAD-calculation: 29.0 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 .... 15
Number of internal coordinates .... 67
Current Energy .... -420.002654656 Eh
Current gradient norm .... 0.016418612 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 .... 0.992499706
Lowest eigenvalues of augmented Hessian:
-0.000991594 0.016201021 0.017517879 0.025142903 0.028502090
Length of the computed step .... 0.123170836
The final length of the internal step .... 0.123170836
Converting the step to Cartesian space:
Initial RMS(Int)= 0.0150477126
Transforming coordinates:
Iter 0: RMS(Cart)= 0.0167917737 RMS(Int)= 0.7612724426
done
Storing new coordinates .... done
The predicted energy change is .... -0.000503319
Previously predicted energy change .... -0.000375360
Actually observed energy change .... 0.000102423
Ratio of predicted to observed change .... 0.272866262
New trust radius .... 0.450000000
.--------------------.
----------------------|Geometry convergence|-------------------------
Item value Tolerance Converged
---------------------------------------------------------------------
Energy change 0.0001024230 0.0000050000 NO
RMS gradient 0.0012256636 0.0001000000 NO
MAX gradient 0.0038972591 0.0003000000 NO
RMS step 0.0150477126 0.0020000000 NO
MAX step 0.0536263879 0.0040000000 NO
-------------------------------------------------------------------------
........................................................
Max(Bonds) 0.0037 Max(Angles) 0.20
Max(Dihed) 3.07 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,O 0) 1.3777 -0.001746 0.0037 1.3814
2. B(C 2,C 1) 1.4120 0.002110 -0.0027 1.4093
3. B(C 3,C 2) 1.4061 0.000642 -0.0020 1.4041
4. B(C 4,C 3) 1.3989 0.000310 -0.0011 1.3979
5. B(C 5,C 4) 1.4126 0.001407 -0.0022 1.4104
6. B(C 6,C 5) 1.4878 0.000604 -0.0012 1.4865
7. B(O 7,C 6) 1.2176 -0.001812 0.0012 1.2188
8. B(C 8,C 5) 1.4085 0.000898 -0.0024 1.4061
9. B(C 8,C 1) 1.4059 0.001298 -0.0022 1.4036
10. B(H 9,O 0) 0.9754 0.000573 0.0004 0.9758
11. B(H 10,C 2) 1.1004 -0.000118 -0.0002 1.1002
12. B(H 11,C 3) 1.1013 0.000187 -0.0009 1.1004
13. B(H 12,C 4) 1.0998 -0.000122 -0.0005 1.0993
14. B(H 13,C 6) 1.1366 0.001365 -0.0033 1.1333
15. B(H 14,C 8) 1.1019 0.000009 -0.0004 1.1015
16. A(C 1,O 0,H 9) 107.72 -0.002990 0.06 107.78
17. A(O 0,C 1,C 8) 120.46 0.001625 -0.20 120.26
18. A(C 2,C 1,C 8) 119.17 -0.000701 0.07 119.24
19. A(O 0,C 1,C 2) 120.29 -0.000933 0.14 120.43
20. A(C 1,C 2,C 3) 120.42 -0.000129 0.03 120.46
21. A(C 3,C 2,H 10) 121.13 0.000149 -0.06 121.08
22. A(C 1,C 2,H 10) 118.44 -0.000021 0.03 118.47
23. A(C 2,C 3,H 11) 119.56 -0.000167 0.06 119.62
24. A(C 2,C 3,C 4) 120.54 0.001113 -0.16 120.38
25. A(C 4,C 3,H 11) 119.89 -0.000946 0.10 120.00
26. A(C 5,C 4,H 12) 118.34 0.000310 -0.11 118.22
27. A(C 3,C 4,C 5) 119.19 -0.001089 0.14 119.34
28. A(C 3,C 4,H 12) 122.47 0.000780 -0.03 122.44
29. A(C 4,C 5,C 6) 119.97 -0.000495 0.08 120.05
30. A(C 4,C 5,C 8) 120.47 0.000718 -0.07 120.40
31. A(C 6,C 5,C 8) 119.56 -0.000224 -0.01 119.55
32. A(C 5,C 6,O 7) 125.06 0.000940 -0.19 124.87
33. A(O 7,C 6,H 13) 121.26 0.000063 0.07 121.33
34. A(C 5,C 6,H 13) 113.42 -0.001682 0.10 113.52
35. A(C 5,C 8,H 14) 120.72 0.000104 -0.01 120.70
36. A(C 1,C 8,C 5) 120.20 0.000089 -0.02 120.19
37. A(C 1,C 8,H 14) 119.08 -0.000192 0.03 119.11
38. D(C 2,C 1,O 0,H 9) 83.49 0.001329 -2.58 80.90
39. D(C 8,C 1,O 0,H 9) -99.95 0.001128 -2.21 -102.16
40. D(C 3,C 2,C 1,C 8) 0.30 -0.000052 0.16 0.46
41. D(H 10,C 2,C 1,O 0) -2.45 -0.000162 0.47 -1.97
42. D(C 3,C 2,C 1,O 0) 176.90 -0.000170 0.53 177.44
43. D(H 10,C 2,C 1,C 8) -179.05 -0.000044 0.10 -178.95
44. D(C 4,C 3,C 2,C 1) -0.23 0.000051 -0.10 -0.33
45. D(H 11,C 3,C 2,H 10) -0.53 0.000000 -0.00 -0.54
46. D(H 11,C 3,C 2,C 1) -179.87 0.000010 -0.07 -179.93
47. D(C 4,C 3,C 2,H 10) 179.11 0.000042 -0.04 179.07
48. D(H 12,C 4,C 3,C 2) -179.74 -0.000079 0.04 -179.69
49. D(H 12,C 4,C 3,H 11) -0.10 -0.000035 0.00 -0.09
50. D(C 5,C 4,C 3,H 11) 179.64 0.000089 -0.07 179.57
51. D(C 5,C 4,C 3,C 2) -0.00 0.000045 -0.03 -0.03
52. D(C 6,C 5,C 4,C 3) -179.87 -0.000247 0.13 -179.73
53. D(C 8,C 5,C 4,H 12) 179.90 -0.000021 0.03 179.93
54. D(C 8,C 5,C 4,C 3) 0.15 -0.000141 0.10 0.26
55. D(C 6,C 5,C 4,H 12) -0.12 -0.000127 0.06 -0.06
56. D(H 13,C 6,C 5,C 8) -3.21 -0.003770 2.99 -0.22
57. D(H 13,C 6,C 5,C 4) 176.81 -0.003666 2.96 179.77
58. D(O 7,C 6,C 5,C 8) -177.36 0.003793 -3.04 -180.41
59. D(O 7,C 6,C 5,C 4) 2.65 0.003897 -3.07 -0.42
60. D(H 14,C 8,C 5,C 6) 0.54 0.000199 -0.13 0.41
61. D(H 14,C 8,C 5,C 4) -179.48 0.000094 -0.10 -179.58
62. D(C 1,C 8,C 5,C 6) 179.94 0.000249 -0.07 179.87
63. D(C 1,C 8,C 5,C 4) -0.08 0.000144 -0.04 -0.12
64. D(H 14,C 8,C 1,C 2) 179.27 0.000004 -0.03 179.23
65. D(H 14,C 8,C 1,O 0) 2.67 0.000211 -0.40 2.26
66. D(C 5,C 8,C 1,C 2) -0.15 -0.000047 -0.09 -0.24
67. D(C 5,C 8,C 1,O 0) -176.75 0.000161 -0.46 -177.20
----------------------------------------------------------------------------
Geometry step timings:
Preparation and reading OPT file: 0.000 s ( 1.110 %)
Internal coordinates : 0.000 s ( 1.457 %)
B/P matrices and projection : 0.001 s (27.706 %)
Hessian update/contruction : 0.000 s ( 3.538 %)
Making the step : 0.000 s ( 7.169 %)
Converting the step to Cartesian: 0.000 s ( 0.809 %)
Storing new data : 0.000 s ( 0.509 %)
Checking convergence : 0.000 s ( 0.578 %)
Final printing : 0.002 s (57.123 %)
Total time : 0.004 s
Time for energy+gradient : 4.193 s
Time for complete geometry iter : 4.782 s
*************************************************************
* GEOMETRY OPTIMIZATION CYCLE 6 *
*************************************************************
---------------------------------
CARTESIAN COORDINATES (ANGSTROEM)
---------------------------------
O -2.311404 -1.526651 0.607317
C -1.313782 -0.632878 0.269349
C -1.632531 0.696318 -0.073937
C -0.615515 1.619565 -0.365311
C 0.726790 1.233102 -0.311734
C 1.050225 -0.094199 0.038781
C 2.472669 -0.520713 0.106369
O 3.428991 0.197118 -0.129303
C 0.033634 -1.021986 0.326460
H -2.705296 -1.860616 -0.220646
H -2.691963 0.992131 -0.097742
H -0.879941 2.654296 -0.630638
H 1.549852 1.928905 -0.528317
H 2.607543 -1.606436 0.401954
H 0.280729 -2.057958 0.607397
----------------------------
CARTESIAN COORDINATES (A.U.)
----------------------------
NO LB ZA FRAG MASS X Y Z
0 O 8.0000 0 15.999 -4.367921 -2.884952 1.147662
1 C 6.0000 0 12.011 -2.482689 -1.195966 0.508996
2 C 6.0000 0 12.011 -3.085036 1.315851 -0.139720
3 C 6.0000 0 12.011 -1.163155 3.060534 -0.690338
4 C 6.0000 0 12.011 1.373434 2.330225 -0.589093
5 C 6.0000 0 12.011 1.984638 -0.178011 0.073286
6 C 6.0000 0 12.011 4.672667 -0.984004 0.201009
7 O 8.0000 0 15.999 6.479853 0.372500 -0.244347
8 C 6.0000 0 12.011 0.063560 -1.931273 0.616920
9 H 1.0000 0 1.008 -5.112269 -3.516055 -0.416961
10 H 1.0000 0 1.008 -5.087072 1.874856 -0.184705
11 H 1.0000 0 1.008 -1.662847 5.015893 -1.191732
12 H 1.0000 0 1.008 2.928796 3.645102 -0.998374
13 H 1.0000 0 1.008 4.927542 -3.035723 0.759583
14 H 1.0000 0 1.008 0.530502 -3.888977 1.147814
--------------------------------
INTERNAL COORDINATES (ANGSTROEM)
--------------------------------
O 0 0 0 0.000000000000 0.00000000 0.00000000
C 1 0 0 1.381413158830 0.00000000 0.00000000
C 2 1 0 1.409328927051 120.42896225 0.00000000
C 3 2 1 1.404138352935 120.45511868 177.43063158
C 4 3 2 1.397858201961 120.38301821 359.67088016
C 5 4 3 1.410390237618 119.33500896 359.96901735
C 6 5 4 1.486548953345 120.04933599 180.26474235
O 7 6 5 1.218759357545 124.96320165 359.58740478
C 2 1 3 1.403637572695 120.26086004 176.93821475
H 1 2 3 0.975810245111 107.77961384 80.90141078
H 3 2 1 1.100212474574 118.46610119 358.02188599
H 4 3 2 1.100449012678 119.61988594 180.07009116
H 5 4 3 1.099308810706 122.43981557 180.30962715
H 7 6 5 1.133294425916 113.61623618 179.76403535
H 9 2 1 1.101462676624 119.10799353 2.25881325
---------------------------
INTERNAL COORDINATES (A.U.)
---------------------------
O 0 0 0 0.000000000000 0.00000000 0.00000000
C 1 0 0 2.610492547983 0.00000000 0.00000000
C 2 1 0 2.663245704740 120.42896225 0.00000000
C 3 2 1 2.653436941183 120.45511868 177.43063158
C 4 3 2 2.641569175761 120.38301821 359.67088016
C 5 4 3 2.665251291055 119.33500896 359.96901735
C 6 5 4 2.809170406489 120.04933599 180.26474235
O 7 6 5 2.303121408914 124.96320165 359.58740478
C 2 1 3 2.652490603676 120.26086004 176.93821475
H 1 2 3 1.844014121934 107.77961384 80.90141078
H 3 2 1 2.079100266069 118.46610119 358.02188599
H 4 3 2 2.079547258305 119.61988594 180.07009116
H 5 4 3 2.077392588840 122.43981557 180.30962715
H 7 6 5 2.141616094081 113.61623618 179.76403535
H 9 2 1 2.081462805555 119.10799353 2.25881325
************************************************************
* 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 ... 15
Number of basis functions ... 156
Number of shells ... 72
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 ... 507
# of shells in Aux-J ... 165
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 = 72
=> 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 ... 2628
Shell pairs after pre-screening ... 2436
Total number of primitive shell pairs ... 9726
Primitive shell pairs kept ... 6563
la=0 lb=0: 721 shell pairs
la=1 lb=0: 874 shell pairs
la=1 lb=1: 282 shell pairs
la=2 lb=0: 318 shell pairs
la=2 lb=1: 200 shell pairs
la=2 lb=2: 41 shell pairs
Checking whether 4 symmetric matrices of dimension 156 fit in memory
:Max Core in MB = 4096.00
MB in use = 6.68
MB left = 4089.32
MB needed = 0.37
Data fit in memory = YES
Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.0 sec)
Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 396.290836805184 Eh
Diagonalization of the overlap matrix:
Smallest eigenvalue ... 2.791e-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 ... 73650
Total number of batches ... 1157
Average number of points per batch ... 63
Average number of grid points per atom ... 4910
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: 19.9 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: 9.3 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 -419.9864289822064620 0.00e+00 5.83e-04 5.22e-03 1.66e-02 0.700 0.1
2 -419.9868486586075278 -4.20e-04 5.38e-04 4.82e-03 1.28e-02 0.700 0.1
***Turning on AO-DIIS***
3 -419.9871719715176823 -3.23e-04 4.10e-04 3.79e-03 9.41e-03 0.700 0.1
4 -419.9874003042590402 -2.28e-04 1.02e-03 9.48e-03 6.70e-03 0.000 0.1
*** Initializing SOSCF ***
---------------------------------------S-O-S-C-F--------------------------------------
Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec)
--------------------------------------------------------------------------------------
5 -419.9879335139423802 -5.33e-04 7.17e-05 6.05e-04 3.98e-04 0.1
*** Restarting incremental Fock matrix formation ***
6 -419.9879339591710732 -4.45e-07 1.74e-04 2.00e-03 2.29e-04 0.1
7 -419.9879295750347410 4.38e-06 1.28e-04 1.67e-03 7.60e-04 0.1
8 -419.9879348575130962 -5.28e-06 2.87e-05 1.38e-04 2.86e-05 0.1
9 -419.9879348333599864 2.42e-08 1.48e-05 9.79e-05 4.69e-05 0.1
10 -419.9879348952034661 -6.18e-08 8.78e-06 4.92e-05 1.01e-05 0.1
11 -419.9879348884571755 6.75e-09 4.86e-06 3.23e-05 1.86e-05 0.1
**** Energy Check signals convergence ****
*****************************************************
* SUCCESS *
* SCF CONVERGED AFTER 11 CYCLES *
*****************************************************
**** ENERGY FILE WAS UPDATED (orca.en.tmp) ****
----------------
TOTAL SCF ENERGY
----------------
Total Energy : -419.98793489436628 Eh -11428.45272 eV
Components:
Nuclear Repulsion : 396.29083680518374 Eh 10783.62190 eV
Electronic Energy : -816.27877169955002 Eh -22212.07462 eV
One Electron Energy: -1355.90778762755644 Eh -36896.12666 eV
Two Electron Energy: 539.62901592800642 Eh 14684.05205 eV
Virial components:
Potential Energy : -836.03545960472206 Eh -22749.68143 eV
Kinetic Energy : 416.04752471035573 Eh 11321.22871 eV
Virial Ratio : 2.00947105787194
DFT components:
N(Alpha) : 31.999987423606 electrons
N(Beta) : 31.999987423606 electrons
N(Total) : 63.999974847213 electrons
E(X) : -54.609758489616 Eh
E(C) : -2.144134759416 Eh
E(XC) : -56.753893249032 Eh
---------------
SCF CONVERGENCE
---------------
Last Energy change ... -6.7463e-09 Tolerance : 1.0000e-08
Last MAX-Density change ... 3.2330e-05 Tolerance : 1.0000e-07
Last RMS-Density change ... 4.8575e-06 Tolerance : 5.0000e-09
Last DIIS Error ... 3.9787e-04 Tolerance : 5.0000e-07
Last Orbital Gradient ... 1.8587e-05 Tolerance : 1.0000e-05
Last Orbital Rotation ... 3.3938e-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: 9.3 MB
-------------------------------------------------------------------------------
DFT DISPERSION CORRECTION
DFTD4 V3.4.0
-------------------------------------------------------------------------------
------------------------- ----------------
Dispersion correction -0.015265240
------------------------- ----------------
------------------------- --------------------
FINAL SINGLE POINT ENERGY -420.003200134828
------------------------- --------------------
************************************************************
* 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 O : -0.000288888 -0.000252228 0.000057490
2 C : -0.000262220 -0.000137842 0.000047746
3 C : -0.000269052 0.000134964 -0.000021274
4 C : -0.000132082 0.000357998 -0.000090922
5 C : 0.000078805 0.000264121 -0.000074764
6 C : 0.000225538 -0.000021765 -0.000000667
7 C : 0.000368219 -0.000126526 0.000021024
8 O : 0.000346364 -0.000004042 -0.000012210
9 C : -0.000042058 -0.000240338 0.000072919
10 H : -0.000060102 -0.000051954 0.000014223
11 H : -0.000105309 0.000044799 -0.000004089
12 H : -0.000031796 0.000110481 -0.000028511
13 H : 0.000065151 0.000092091 -0.000027463
14 H : 0.000106636 -0.000042403 0.000008040
15 H : 0.000000795 -0.000127358 0.000038458
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 ... 0.0010165338
RMS gradient ... 0.0001515359
MAX gradient ... 0.0003682185
------------------
CARTESIAN GRADIENT
------------------
1 O : -0.002910544 0.001248189 0.002466670
2 C : 0.001506260 -0.001209713 -0.000564717
3 C : 0.000588404 0.001415950 0.000348011
4 C : -0.000652936 -0.001829033 0.000568911
5 C : 0.000245122 0.001232482 -0.000359319
6 C : -0.001942672 -0.001084429 0.000084128
7 C : 0.000850936 0.000837079 0.000105677
8 O : 0.000003976 -0.000218014 -0.000070320
9 C : 0.001046464 0.001274092 -0.001111899
10 H : 0.001566633 -0.000975221 -0.001522499
11 H : 0.000300878 -0.000160046 -0.000069122
12 H : 0.000369770 -0.000242928 0.000049002
13 H : -0.000175321 -0.000541851 0.000206717
14 H : -0.000728177 -0.000000234 -0.000095718
15 H : -0.000068794 0.000253676 -0.000035521
Difference to translation invariance:
: 0.0000000000 0.0000000000 0.0000000000
Difference to rotation invariance:
: -0.0000664653 0.0000154193 0.0000000069
Norm of the Cartesian gradient ... 0.0067720104
RMS gradient ... 0.0010095117
MAX gradient ... 0.0029105441
-------
TIMINGS
-------
Total SCF gradient time .... 0.446 sec
Densities .... 0.000 sec ( 0.1%)
One electron gradient .... 0.019 sec ( 4.3%)
RI-J Coulomb gradient .... 0.131 sec ( 29.3%)
XC gradient .... 0.260 sec ( 58.2%)
Maximum memory used throughout the entire SCFGRAD-calculation: 29.0 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 .... 15
Number of internal coordinates .... 67
Current Energy .... -420.003200135 Eh
Current gradient norm .... 0.006772010 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 .... 0.993688600
Lowest eigenvalues of augmented Hessian:
-0.000284556 0.014447990 0.016202074 0.025138837 0.028493492
Length of the computed step .... 0.112886292
The final length of the internal step .... 0.112886292
Converting the step to Cartesian space:
Initial RMS(Int)= 0.0137912556
Transforming coordinates:
Iter 0: RMS(Cart)= 0.0175689765 RMS(Int)= 1.0847832594
Iter 5: RMS(Cart)= 0.0000000229 RMS(Int)= 0.0000000208
done
Storing new coordinates .... done
The predicted energy change is .... -0.000144091
Previously predicted energy change .... -0.000503319
Actually observed energy change .... -0.000545479
Ratio of predicted to observed change .... 1.083764948
New trust radius .... 0.675000000
.--------------------.
----------------------|Geometry convergence|-------------------------
Item value Tolerance Converged
---------------------------------------------------------------------
Energy change -0.0005454791 0.0000050000 NO
RMS gradient 0.0006046054 0.0001000000 NO
MAX gradient 0.0022802521 0.0003000000 NO
RMS step 0.0137912556 0.0020000000 NO
MAX step 0.0788401036 0.0040000000 NO
-------------------------------------------------------------------------
........................................................
Max(Bonds) 0.0014 Max(Angles) 0.42
Max(Dihed) 4.52 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,O 0) 1.3814 0.001024 0.0004 1.3818
2. B(C 2,C 1) 1.4093 0.000092 -0.0012 1.4081
3. B(C 3,C 2) 1.4041 -0.001319 0.0002 1.4043
4. B(C 4,C 3) 1.3979 -0.000838 0.0001 1.3980
5. B(C 5,C 4) 1.4104 -0.000547 -0.0006 1.4098
6. B(C 6,C 5) 1.4865 -0.000059 -0.0006 1.4860
7. B(O 7,C 6) 1.2188 -0.000112 0.0005 1.2193
8. B(C 8,C 5) 1.4061 -0.001466 0.0001 1.4062
9. B(C 8,C 1) 1.4036 -0.000437 -0.0006 1.4030
10. B(H 9,O 0) 0.9758 0.000995 -0.0005 0.9753
11. B(H 10,C 2) 1.1002 -0.000331 0.0003 1.1005
12. B(H 11,C 3) 1.1004 -0.000329 -0.0001 1.1004
13. B(H 12,C 4) 1.0993 -0.000515 0.0004 1.0997
14. B(H 13,C 6) 1.1333 -0.000111 -0.0014 1.1319
15. B(H 14,C 8) 1.1015 -0.000263 0.0001 1.1015
16. A(C 1,O 0,H 9) 107.78 -0.002280 0.42 108.20
17. A(O 0,C 1,C 8) 120.26 0.001307 -0.25 120.01
18. A(C 2,C 1,C 8) 119.24 -0.000619 0.10 119.35
19. A(O 0,C 1,C 2) 120.43 -0.000686 0.16 120.59
20. A(C 1,C 2,C 3) 120.46 0.000049 0.00 120.46
21. A(C 3,C 2,H 10) 121.08 0.000029 -0.02 121.05
22. A(C 1,C 2,H 10) 118.47 -0.000077 0.02 118.49
23. A(C 2,C 3,H 11) 119.62 0.000042 0.01 119.63
24. A(C 2,C 3,C 4) 120.38 0.000538 -0.14 120.24
25. A(C 4,C 3,H 11) 120.00 -0.000580 0.13 120.13
26. A(C 5,C 4,H 12) 118.22 0.000007 -0.03 118.19
27. A(C 3,C 4,C 5) 119.34 -0.000669 0.16 119.49
28. A(C 3,C 4,H 12) 122.44 0.000661 -0.13 122.31
29. A(C 4,C 5,C 6) 120.05 -0.000175 0.05 120.10
30. A(C 4,C 5,C 8) 120.40 0.000494 -0.09 120.31
31. A(C 6,C 5,C 8) 119.55 -0.000320 0.04 119.60
32. A(C 5,C 6,O 7) 124.96 0.000749 -0.16 124.80
33. A(O 7,C 6,H 13) 121.42 0.000392 -0.02 121.40
34. A(C 5,C 6,H 13) 113.62 -0.001142 0.25 113.87
35. A(C 5,C 8,H 14) 120.70 -0.000092 0.01 120.71
36. A(C 1,C 8,C 5) 120.19 0.000207 -0.04 120.15
37. A(C 1,C 8,H 14) 119.11 -0.000115 0.03 119.14
38. D(C 2,C 1,O 0,H 9) 80.90 0.001562 -4.52 76.38
39. D(C 8,C 1,O 0,H 9) -102.16 0.001585 -4.46 -106.62
40. D(C 3,C 2,C 1,C 8) 0.46 -0.000048 0.14 0.60
41. D(H 10,C 2,C 1,O 0) -1.98 0.000012 0.20 -1.78
42. D(C 3,C 2,C 1,O 0) 177.43 0.000034 0.18 177.61
43. D(H 10,C 2,C 1,C 8) -178.95 -0.000069 0.15 -178.80
44. D(C 4,C 3,C 2,C 1) -0.33 0.000044 -0.12 -0.45
45. D(H 11,C 3,C 2,H 10) -0.54 0.000043 -0.08 -0.61
46. D(H 11,C 3,C 2,C 1) -179.93 0.000021 -0.06 -179.99
47. D(C 4,C 3,C 2,H 10) 179.06 0.000065 -0.13 178.93
48. D(H 12,C 4,C 3,C 2) -179.69 0.000010 -0.00 -179.70
49. D(H 12,C 4,C 3,H 11) -0.09 0.000035 -0.06 -0.15
50. D(C 5,C 4,C 3,H 11) 179.57 0.000026 -0.07 179.50
51. D(C 5,C 4,C 3,C 2) -0.03 0.000001 -0.01 -0.04
52. D(C 6,C 5,C 4,C 3) -179.74 0.000000 0.03 -179.71
53. D(C 8,C 5,C 4,H 12) 179.93 -0.000048 0.11 180.04
54. D(C 8,C 5,C 4,C 3) 0.26 -0.000042 0.11 0.37
55. D(C 6,C 5,C 4,H 12) -0.06 -0.000006 0.03 -0.04
56. D(H 13,C 6,C 5,C 8) -0.23 0.000138 0.38 0.15
57. D(H 13,C 6,C 5,C 4) 179.76 0.000096 0.47 180.23
58. D(O 7,C 6,C 5,C 8) 179.60 -0.000098 -0.49 179.11
59. D(O 7,C 6,C 5,C 4) -0.41 -0.000140 -0.40 -0.82
60. D(H 14,C 8,C 5,C 6) 0.41 -0.000001 -0.02 0.39
61. D(H 14,C 8,C 5,C 4) -179.58 0.000041 -0.11 -179.69
62. D(C 1,C 8,C 5,C 6) 179.87 -0.000002 -0.01 179.86
63. D(C 1,C 8,C 5,C 4) -0.12 0.000040 -0.09 -0.21
64. D(H 14,C 8,C 1,C 2) 179.23 0.000004 -0.01 179.22
65. D(H 14,C 8,C 1,O 0) 2.26 -0.000016 -0.07 2.19
66. D(C 5,C 8,C 1,C 2) -0.24 0.000005 -0.03 -0.27
67. D(C 5,C 8,C 1,O 0) -177.21 -0.000015 -0.09 -177.30
----------------------------------------------------------------------------
Geometry step timings:
Preparation and reading OPT file: 0.000 s ( 0.302 %)
Internal coordinates : 0.000 s ( 0.323 %)
B/P matrices and projection : 0.000 s ( 7.260 %)
Hessian update/contruction : 0.000 s ( 3.065 %)
Making the step : 0.000 s ( 5.868 %)
Converting the step to Cartesian: 0.000 s ( 0.746 %)
Storing new data : 0.000 s ( 0.504 %)
Checking convergence : 0.000 s ( 0.484 %)
Final printing : 0.004 s (81.428 %)
Total time : 0.005 s
Time for energy+gradient : 4.139 s
Time for complete geometry iter : 4.708 s
*************************************************************
* GEOMETRY OPTIMIZATION CYCLE 7 *
*************************************************************
---------------------------------
CARTESIAN COORDINATES (ANGSTROEM)
---------------------------------
O -2.302111 -1.538024 0.602679
C -1.308847 -0.637773 0.267425
C -1.630808 0.689474 -0.075380
C -0.616181 1.615530 -0.367098
C 0.726434 1.230063 -0.310719
C 1.053839 -0.095057 0.041974
C 2.476727 -0.517537 0.112361
O 3.429150 0.203925 -0.130531
C 0.038379 -1.024907 0.327510
H -2.744967 -1.822712 -0.218344
H -2.691141 0.983086 -0.098701
H -0.883343 2.649288 -0.633245
H 1.548037 1.928074 -0.527574
H 2.618026 -1.602869 0.400952
H 0.286807 -2.060563 0.608691
----------------------------
CARTESIAN COORDINATES (A.U.)
----------------------------
NO LB ZA FRAG MASS X Y Z
0 O 8.0000 0 15.999 -4.350359 -2.906443 1.138897
1 C 6.0000 0 12.011 -2.473363 -1.205215 0.505360
2 C 6.0000 0 12.011 -3.081781 1.302916 -0.142447
3 C 6.0000 0 12.011 -1.164414 3.052910 -0.693714
4 C 6.0000 0 12.011 1.372761 2.324482 -0.587173
5 C 6.0000 0 12.011 1.991467 -0.179632 0.079320
6 C 6.0000 0 12.011 4.680336 -0.978003 0.212331
7 O 8.0000 0 15.999 6.480155 0.385362 -0.246668
8 C 6.0000 0 12.011 0.072526 -1.936794 0.618905
9 H 1.0000 0 1.008 -5.187236 -3.444426 -0.412611
10 H 1.0000 0 1.008 -5.085519 1.857764 -0.186518
11 H 1.0000 0 1.008 -1.669277 5.006429 -1.196660
12 H 1.0000 0 1.008 2.925367 3.643533 -0.996971
13 H 1.0000 0 1.008 4.947352 -3.028983 0.757690
14 H 1.0000 0 1.008 0.541986 -3.893900 1.150258
--------------------------------
INTERNAL COORDINATES (ANGSTROEM)
--------------------------------
O 0 0 0 0.000000000000 0.00000000 0.00000000
C 1 0 0 1.381817616159 0.00000000 0.00000000
C 2 1 0 1.408103836266 120.58376405 0.00000000
C 3 2 1 1.404332106889 120.45992201 177.61170970
C 4 3 2 1.397991145845 120.24360427 359.55270826
C 5 4 3 1.409797604263 119.49146310 359.96218869
C 6 5 4 1.485951939458 120.09719396 180.29162549
O 7 6 5 1.219267749996 124.77262994 359.18383023
C 2 1 3 1.403033126754 120.00412812 176.99420758
H 1 2 3 0.975319075333 108.19887974 76.38354902
H 3 2 1 1.100480549192 118.48636954 358.21673611
H 4 3 2 1.100393228375 119.62523290 180.00921324
H 5 4 3 1.099672151769 122.31469984 180.30420955
H 7 6 5 1.131899351162 113.84296629 180.23081042
H 9 2 1 1.101526857233 119.13820441 2.18621641
---------------------------
INTERNAL COORDINATES (A.U.)
---------------------------
O 0 0 0 0.000000000000 0.00000000 0.00000000
C 1 0 0 2.611256861568 0.00000000 0.00000000
C 2 1 0 2.660930618666 120.58376405 0.00000000
C 3 2 1 2.653803083092 120.45992201 177.61170970
C 4 3 2 2.641820403294 120.24360427 359.55270826
C 5 4 3 2.664131376316 119.49146310 359.96218869
C 6 5 4 2.808042213745 120.09719396 180.29162549
O 7 6 5 2.304082131414 124.77262994 359.18383023
C 2 1 3 2.651348366383 120.00412812 176.99420758
H 1 2 3 1.843085945568 108.19887974 76.38354902
H 3 2 1 2.079606853680 118.48636954 358.21673611
H 4 3 2 2.079441841250 119.62523290 180.00921324
H 5 4 3 2.078079203943 122.31469984 180.30420955
H 7 6 5 2.138979784859 113.84296629 180.23081042
H 9 2 1 2.081584089330 119.13820441 2.18621641
************************************************************
* 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 ... 15
Number of basis functions ... 156
Number of shells ... 72
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 ... 507
# of shells in Aux-J ... 165
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 = 72
=> 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 ... 2628
Shell pairs after pre-screening ... 2435
Total number of primitive shell pairs ... 9726
Primitive shell pairs kept ... 6563
la=0 lb=0: 721 shell pairs
la=1 lb=0: 874 shell pairs
la=1 lb=1: 282 shell pairs
la=2 lb=0: 317 shell pairs
la=2 lb=1: 200 shell pairs
la=2 lb=2: 41 shell pairs
Checking whether 4 symmetric matrices of dimension 156 fit in memory
:Max Core in MB = 4096.00
MB in use = 6.68
MB left = 4089.32
MB needed = 0.37
Data fit in memory = YES
Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.0 sec)
Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 396.363671515973 Eh
Diagonalization of the overlap matrix:
Smallest eigenvalue ... 2.782e-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 ... 73653
Total number of batches ... 1156
Average number of points per batch ... 63
Average number of grid points per atom ... 4910
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: 19.9 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: 9.3 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 -419.9874189017719459 0.00e+00 5.61e-04 7.41e-03 1.38e-02 0.700 0.1
2 -419.9876544464053154 -2.36e-04 5.04e-04 6.65e-03 1.03e-02 0.700 0.1
***Turning on AO-DIIS***
3 -419.9878314923268476 -1.77e-04 3.87e-04 4.84e-03 7.39e-03 0.700 0.1
4 -419.9879553951778348 -1.24e-04 9.50e-04 1.15e-02 5.22e-03 0.000 0.1
*** Initializing SOSCF ***
---------------------------------------S-O-S-C-F--------------------------------------
Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec)
--------------------------------------------------------------------------------------
5 -419.9882428000854020 -2.87e-04 4.36e-05 2.93e-04 1.31e-04 0.1
*** Restarting incremental Fock matrix formation ***
6 -419.9882430949676859 -2.95e-07 6.08e-05 5.96e-04 6.85e-05 0.1
7 -419.9882427522847479 3.43e-07 4.40e-05 5.61e-04 2.19e-04 0.1
8 -419.9882432500359641 -4.98e-07 1.95e-05 1.32e-04 2.12e-05 0.1
9 -419.9882432328110440 1.72e-08 1.14e-05 9.17e-05 4.22e-05 0.1
10 -419.9882432689358325 -3.61e-08 5.19e-06 3.01e-05 5.89e-06 0.1
11 -419.9882432702978008 -1.36e-09 2.40e-06 1.95e-05 1.03e-05 0.1
**** Energy Check signals convergence ****
*****************************************************
* SUCCESS *
* SCF CONVERGED AFTER 11 CYCLES *
*****************************************************
**** ENERGY FILE WAS UPDATED (orca.en.tmp) ****
----------------
TOTAL SCF ENERGY
----------------
Total Energy : -419.98824327029791 Eh -11428.46111 eV
Components:
Nuclear Repulsion : 396.36367151597273 Eh 10785.60383 eV
Electronic Energy : -816.35191478627064 Eh -22214.06494 eV
One Electron Energy: -1356.05660328990393 Eh -36900.17614 eV
Two Electron Energy: 539.70468850363329 Eh 14686.11120 eV
Virial components:
Potential Energy : -836.03806963371539 Eh -22749.75245 eV
Kinetic Energy : 416.04982636341748 Eh 11321.29134 eV
Virial Ratio : 2.00946621451884
DFT components:
N(Alpha) : 31.999988487173 electrons
N(Beta) : 31.999988487173 electrons
N(Total) : 63.999976974346 electrons
E(X) : -54.610566693719 Eh
E(C) : -2.144195121259 Eh
E(XC) : -56.754761814978 Eh
---------------
SCF CONVERGENCE
---------------
Last Energy change ... 1.3620e-09 Tolerance : 1.0000e-08
Last MAX-Density change ... 1.9463e-05 Tolerance : 1.0000e-07
Last RMS-Density change ... 2.3989e-06 Tolerance : 5.0000e-09
Last DIIS Error ... 1.3088e-04 Tolerance : 5.0000e-07
Last Orbital Gradient ... 1.0333e-05 Tolerance : 1.0000e-05
Last Orbital Rotation ... 2.1214e-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: 9.3 MB
-------------------------------------------------------------------------------
DFT DISPERSION CORRECTION
DFTD4 V3.4.0
-------------------------------------------------------------------------------
------------------------- ----------------
Dispersion correction -0.015266866
------------------------- ----------------
------------------------- --------------------
FINAL SINGLE POINT ENERGY -420.003510136748
------------------------- --------------------
************************************************************
* 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 ( 0.4 sec)
Dispersion correction ... done ( 0.0 sec)
-------------------
DISPERSION GRADIENT
-------------------
1 O : -0.000289478 -0.000251968 0.000057540
2 C : -0.000261521 -0.000138243 0.000047322
3 C : -0.000269343 0.000133885 -0.000021631
4 C : -0.000132845 0.000357924 -0.000091275
5 C : 0.000078329 0.000263595 -0.000074457
6 C : 0.000225710 -0.000021619 -0.000000057
7 C : 0.000368552 -0.000125559 0.000021928
8 O : 0.000346186 -0.000002909 -0.000012541
9 C : -0.000041308 -0.000240520 0.000073160
10 H : -0.000059422 -0.000052183 0.000013875
11 H : -0.000105306 0.000044650 -0.000004159
12 H : -0.000032007 0.000110438 -0.000028647
13 H : 0.000065095 0.000092095 -0.000027446
14 H : 0.000106662 -0.000042127 0.000008012
15 H : 0.000000697 -0.000127459 0.000038376
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 ... 0.0010163326
RMS gradient ... 0.0001515059
MAX gradient ... 0.0003685519
------------------
CARTESIAN GRADIENT
------------------
1 O : -0.003902612 0.001306216 0.001769118
2 C : 0.002721585 0.000595536 -0.000608103
3 C : 0.000959033 0.000361190 0.000863475
4 C : -0.000559842 -0.001005868 0.000389537
5 C : -0.000283235 -0.000070017 -0.000031234
6 C : -0.001091777 -0.000600732 -0.000646543
7 C : 0.000207493 -0.000154286 0.002166835
8 O : 0.000093795 0.000096653 -0.000790292
9 C : 0.000378233 0.001372419 -0.001425539
10 H : 0.001661156 -0.001722560 -0.001083032
11 H : 0.000186539 -0.000200890 -0.000010673
12 H : 0.000223295 -0.000244038 0.000059317
13 H : -0.000079989 -0.000368691 0.000132648
14 H : -0.000576790 0.000443775 -0.000817059
15 H : 0.000063119 0.000191292 0.000031546
Difference to translation invariance:
: -0.0000000000 0.0000000000 0.0000000000
Difference to rotation invariance:
: -0.0000562965 0.0000294226 0.0000048920
Norm of the Cartesian gradient ... 0.0071747848
RMS gradient ... 0.0010695538
MAX gradient ... 0.0039026122
-------
TIMINGS
-------
Total SCF gradient time .... 0.560 sec
Densities .... 0.000 sec ( 0.1%)
One electron gradient .... 0.019 sec ( 3.5%)
RI-J Coulomb gradient .... 0.136 sec ( 24.2%)
XC gradient .... 0.364 sec ( 65.0%)
Maximum memory used throughout the entire SCFGRAD-calculation: 29.0 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 .... 15
Number of internal coordinates .... 67
Current Energy .... -420.003510137 Eh
Current gradient norm .... 0.007174785 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 .... 0.987731122
Lowest eigenvalues of augmented Hessian:
-0.000458188 0.014627702 0.016202072 0.025138798 0.028493274
Length of the computed step .... 0.158103872
The final length of the internal step .... 0.158103872
Converting the step to Cartesian space:
Initial RMS(Int)= 0.0193154622
Transforming coordinates:
Iter 0: RMS(Cart)= 0.0247033933 RMS(Int)= 0.7677204569
Iter 5: RMS(Cart)= 0.0000001928 RMS(Int)= 0.0000001710
done
Storing new coordinates .... done
The predicted energy change is .... -0.000234820
Previously predicted energy change .... -0.000144091
Actually observed energy change .... -0.000310002
Ratio of predicted to observed change .... 2.151426614
New trust radius .... 0.450000000
.--------------------.
----------------------|Geometry convergence|-------------------------
Item value Tolerance Converged
---------------------------------------------------------------------
Energy change -0.0003100019 0.0000050000 NO
RMS gradient 0.0006477938 0.0001000000 NO
MAX gradient 0.0022037399 0.0003000000 NO
RMS step 0.0193154622 0.0020000000 NO
MAX step 0.1125180717 0.0040000000 NO
-------------------------------------------------------------------------
........................................................
Max(Bonds) 0.0014 Max(Angles) 0.46
Max(Dihed) 6.45 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,O 0) 1.3818 0.002048 0.0014 1.3832
2. B(C 2,C 1) 1.4081 -0.000920 -0.0007 1.4074
3. B(C 3,C 2) 1.4043 -0.001274 -0.0005 1.4038
4. B(C 4,C 3) 1.3980 -0.000726 -0.0002 1.3978
5. B(C 5,C 4) 1.4098 -0.000965 -0.0006 1.4092
6. B(C 6,C 5) 1.4860 -0.000347 -0.0001 1.4858
7. B(O 7,C 6) 1.2193 0.000288 0.0002 1.2195
8. B(C 8,C 5) 1.4062 -0.001571 -0.0005 1.4057
9. B(C 8,C 1) 1.4030 -0.000821 -0.0009 1.4022
10. B(H 9,O 0) 0.9753 0.000662 0.0004 0.9758
11. B(H 10,C 2) 1.1005 -0.000233 -0.0000 1.1005
12. B(H 11,C 3) 1.1004 -0.000298 -0.0003 1.1001
13. B(H 12,C 4) 1.0997 -0.000320 -0.0002 1.0995
14. B(H 13,C 6) 1.1319 -0.000706 -0.0009 1.1310
15. B(H 14,C 8) 1.1015 -0.000158 -0.0002 1.1013
16. A(C 1,O 0,H 9) 108.20 -0.001052 -0.46 107.73
17. A(O 0,C 1,C 8) 120.00 0.001116 -0.22 119.78
18. A(C 2,C 1,C 8) 119.34 -0.000269 0.07 119.41
19. A(O 0,C 1,C 2) 120.58 -0.000844 0.17 120.75
20. A(C 1,C 2,C 3) 120.46 0.000116 -0.01 120.45
21. A(C 3,C 2,H 10) 121.05 0.000083 -0.08 120.97
22. A(C 1,C 2,H 10) 118.49 -0.000198 0.09 118.58
23. A(C 2,C 3,H 11) 119.63 0.000142 0.05 119.68
24. A(C 2,C 3,C 4) 120.24 0.000040 -0.05 120.19
25. A(C 4,C 3,H 11) 120.13 -0.000182 -0.00 120.13
26. A(C 5,C 4,H 12) 118.19 -0.000147 -0.12 118.08
27. A(C 3,C 4,C 5) 119.49 -0.000201 0.04 119.53
28. A(C 3,C 4,H 12) 122.31 0.000348 0.08 122.40
29. A(C 4,C 5,C 6) 120.10 0.000078 0.02 120.12
30. A(C 4,C 5,C 8) 120.31 0.000111 0.00 120.31
31. A(C 6,C 5,C 8) 119.60 -0.000188 -0.03 119.57
32. A(C 5,C 6,O 7) 124.77 0.000069 -0.05 124.72
33. A(O 7,C 6,H 13) 121.38 0.000460 0.07 121.45
34. A(C 5,C 6,H 13) 113.84 -0.000551 -0.01 113.83
35. A(C 5,C 8,H 14) 120.71 -0.000204 0.05 120.76
36. A(C 1,C 8,C 5) 120.15 0.000203 -0.05 120.10
37. A(C 1,C 8,H 14) 119.14 0.000001 0.00 119.14
38. D(C 2,C 1,O 0,H 9) 76.38 0.002135 -6.45 69.94
39. D(C 8,C 1,O 0,H 9) -106.62 0.002204 -6.29 -112.92
40. D(C 3,C 2,C 1,C 8) 0.60 -0.000023 0.14 0.74
41. D(H 10,C 2,C 1,O 0) -1.78 0.000063 0.28 -1.51
42. D(C 3,C 2,C 1,O 0) 177.61 0.000087 0.29 177.90
43. D(H 10,C 2,C 1,C 8) -178.80 -0.000047 0.13 -178.67
44. D(C 4,C 3,C 2,C 1) -0.45 0.000049 -0.17 -0.61
45. D(H 11,C 3,C 2,H 10) -0.61 0.000037 -0.05 -0.67
46. D(H 11,C 3,C 2,C 1) -179.99 0.000014 -0.06 -180.05
47. D(C 4,C 3,C 2,H 10) 178.93 0.000072 -0.16 178.77
48. D(H 12,C 4,C 3,C 2) -179.70 0.000001 0.05 -179.64
49. D(H 12,C 4,C 3,H 11) -0.15 0.000038 -0.05 -0.21
50. D(C 5,C 4,C 3,H 11) 179.50 0.000004 -0.05 179.45
51. D(C 5,C 4,C 3,C 2) -0.04 -0.000032 0.06 0.02
52. D(C 6,C 5,C 4,C 3) -179.71 0.000054 -0.02 -179.73
53. D(C 8,C 5,C 4,H 12) -179.96 -0.000041 0.08 -179.88
54. D(C 8,C 5,C 4,C 3) 0.37 -0.000010 0.08 0.44
55. D(C 6,C 5,C 4,H 12) -0.04 0.000024 -0.01 -0.05
56. D(H 13,C 6,C 5,C 8) 0.16 0.000712 0.09 0.24
57. D(H 13,C 6,C 5,C 4) -179.77 0.000647 0.18 -179.58
58. D(O 7,C 6,C 5,C 8) 179.11 -0.000660 -0.23 178.88
59. D(O 7,C 6,C 5,C 4) -0.82 -0.000725 -0.13 -0.95
60. D(H 14,C 8,C 5,C 6) 0.39 -0.000016 -0.06 0.33
61. D(H 14,C 8,C 5,C 4) -179.69 0.000049 -0.16 -179.85
62. D(C 1,C 8,C 5,C 6) 179.86 -0.000028 -0.01 179.85
63. D(C 1,C 8,C 5,C 4) -0.21 0.000037 -0.10 -0.32
64. D(H 14,C 8,C 1,C 2) 179.22 -0.000032 0.05 179.27
65. D(H 14,C 8,C 1,O 0) 2.19 -0.000082 -0.10 2.08
66. D(C 5,C 8,C 1,C 2) -0.27 -0.000020 -0.00 -0.27
67. D(C 5,C 8,C 1,O 0) -177.30 -0.000070 -0.15 -177.45
----------------------------------------------------------------------------
Geometry step timings:
Preparation and reading OPT file: 0.000 s ( 0.282 %)
Internal coordinates : 0.000 s ( 0.326 %)
B/P matrices and projection : 0.000 s ( 7.379 %)
Hessian update/contruction : 0.000 s ( 2.445 %)
Making the step : 0.000 s ( 6.431 %)
Converting the step to Cartesian: 0.000 s ( 0.741 %)
Storing new data : 0.000 s ( 0.370 %)
Checking convergence : 0.000 s ( 0.459 %)
Final printing : 0.006 s (81.553 %)
Total time : 0.007 s
Time for energy+gradient : 4.310 s
Time for complete geometry iter : 4.904 s
*************************************************************
* GEOMETRY OPTIMIZATION CYCLE 8 *
*************************************************************
---------------------------------
CARTESIAN COORDINATES (ANGSTROEM)
---------------------------------
O -2.290117 -1.556039 0.597560
C -1.301872 -0.646821 0.265870
C -1.629027 0.678490 -0.076658
C -0.618459 1.607886 -0.369476
C 0.725159 1.227190 -0.310655
C 1.057347 -0.095597 0.044068
C 2.481551 -0.512794 0.116496
O 3.430970 0.212113 -0.128949
C 0.045698 -1.029354 0.327867
H -2.791085 -1.759982 -0.214560
H -2.690017 0.969677 -0.099513
H -0.888645 2.640321 -0.636583
H 1.545577 1.926471 -0.527064
H 2.625915 -1.597278 0.403366
H 0.297005 -2.064286 0.608231
----------------------------
CARTESIAN COORDINATES (A.U.)
----------------------------
NO LB ZA FRAG MASS X Y Z
0 O 8.0000 0 15.999 -4.327694 -2.940487 1.129225
1 C 6.0000 0 12.011 -2.460182 -1.222314 0.502422
2 C 6.0000 0 12.011 -3.078414 1.282161 -0.144862
3 C 6.0000 0 12.011 -1.168718 3.038464 -0.698208
4 C 6.0000 0 12.011 1.370352 2.319054 -0.587052
5 C 6.0000 0 12.011 1.998096 -0.180652 0.083276
6 C 6.0000 0 12.011 4.689452 -0.969039 0.220145
7 O 8.0000 0 15.999 6.483594 0.400836 -0.243678
8 C 6.0000 0 12.011 0.086357 -1.945197 0.619579
9 H 1.0000 0 1.008 -5.274386 -3.325883 -0.405459
10 H 1.0000 0 1.008 -5.083395 1.832424 -0.188053
11 H 1.0000 0 1.008 -1.679296 4.989484 -1.202967
12 H 1.0000 0 1.008 2.920718 3.640503 -0.996007
13 H 1.0000 0 1.008 4.962259 -3.018418 0.762250
14 H 1.0000 0 1.008 0.561258 -3.900936 1.149389
--------------------------------
INTERNAL COORDINATES (ANGSTROEM)
--------------------------------
O 0 0 0 0.000000000000 0.00000000 0.00000000
C 1 0 0 1.383229351938 0.00000000 0.00000000
C 2 1 0 1.407410433832 120.74763514 0.00000000
C 3 2 1 1.403839683873 120.45430225 177.89540119
C 4 3 2 1.397747730727 120.19133824 359.38437023
C 5 4 3 1.409234976240 119.52753962 0.00000000
C 6 5 4 1.485818747636 120.11770881 180.27031839
O 7 6 5 1.219479167121 124.71805789 359.05128545
C 2 1 3 1.402184517255 119.78150852 177.14701712
H 1 2 3 0.975756227571 107.73489858 69.93669039
H 3 2 1 1.100460051711 118.57689567 358.49223210
H 4 3 2 1.100122473238 119.67988821 179.94658625
H 5 4 3 1.099505672345 122.39604954 180.35641902
H 7 6 5 1.131035893116 113.82459062 180.41490341
H 9 2 1 1.101291714283 119.13931442 2.08025892
---------------------------
INTERNAL COORDINATES (A.U.)
---------------------------
O 0 0 0 0.000000000000 0.00000000 0.00000000
C 1 0 0 2.613924655564 0.00000000 0.00000000
C 2 1 0 2.659620277966 120.74763514 0.00000000
C 3 2 1 2.652872538450 120.45430225 177.89540119
C 4 3 2 2.641360415384 120.19133824 359.38437023
C 5 4 3 2.663068163437 119.52753962 0.00000000
C 6 5 4 2.807790517677 120.11770881 180.27031839
O 7 6 5 2.304481651881 124.71805789 359.05128545
C 2 1 3 2.649744726836 119.78150852 177.14701712
H 1 2 3 1.843912043578 107.73489858 69.93669039
H 3 2 1 2.079568119054 118.57689567 358.49223210
H 4 3 2 2.078930188193 119.67988821 179.94658625
H 5 4 3 2.077764603425 122.39604954 180.35641902
H 7 6 5 2.137348085624 113.82459062 180.41490341
H 9 2 1 2.081139733551 119.13931442 2.08025892
************************************************************
* 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 ... 15
Number of basis functions ... 156
Number of shells ... 72
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 ... 507
# of shells in Aux-J ... 165
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 = 72
=> 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 ... 2628
Shell pairs after pre-screening ... 2436
Total number of primitive shell pairs ... 9726
Primitive shell pairs kept ... 6564
la=0 lb=0: 721 shell pairs
la=1 lb=0: 875 shell pairs
la=1 lb=1: 282 shell pairs
la=2 lb=0: 317 shell pairs
la=2 lb=1: 200 shell pairs
la=2 lb=2: 41 shell pairs
Checking whether 4 symmetric matrices of dimension 156 fit in memory
:Max Core in MB = 4096.00
MB in use = 6.68
MB left = 4089.32
MB needed = 0.37
Data fit in memory = YES
Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.0 sec)
Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 396.455210513333 Eh
Diagonalization of the overlap matrix:
Smallest eigenvalue ... 2.771e-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 ... 73648
Total number of batches ... 1156
Average number of points per batch ... 63
Average number of grid points per atom ... 4910
Grids setup in 0.3 sec
Initializing property integral containers ... done ( 0.0 sec)
SHARK setup successfully completed in 0.4 seconds
Maximum memory used throughout the entire STARTUP-calculation: 19.9 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: 9.3 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 -419.9871620294204604 0.00e+00 7.83e-04 1.16e-02 2.23e-02 0.700 0.1
2 -419.9876223477624535 -4.60e-04 7.05e-04 1.04e-02 1.65e-02 0.700 0.1
***Turning on AO-DIIS***
3 -419.9879674111115264 -3.45e-04 5.39e-04 7.59e-03 1.18e-02 0.700 0.1
4 -419.9882084967181299 -2.41e-04 1.32e-03 1.81e-02 8.35e-03 0.000 0.1
*** Initializing SOSCF ***
---------------------------------------S-O-S-C-F--------------------------------------
Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec)
--------------------------------------------------------------------------------------
5 -419.9887680933526326 -5.60e-04 5.89e-05 4.20e-04 1.89e-04 0.1
*** Restarting incremental Fock matrix formation ***
6 -419.9887686733995906 -5.80e-07 5.92e-05 3.83e-04 9.02e-05 0.1
7 -419.9887686480554976 2.53e-08 3.99e-05 2.72e-04 9.68e-05 0.1
8 -419.9887688887472450 -2.41e-07 3.08e-05 2.96e-04 5.87e-05 0.1
9 -419.9887688357921434 5.30e-08 2.14e-05 1.93e-04 7.02e-05 0.1
10 -419.9887689348802269 -9.91e-08 1.19e-05 8.28e-05 1.11e-05 0.1
11 -419.9887689381157543 -3.24e-09 4.61e-06 4.33e-05 1.43e-05 0.1
**** Energy Check signals convergence ****
*****************************************************
* SUCCESS *
* SCF CONVERGED AFTER 11 CYCLES *
*****************************************************
**** ENERGY FILE WAS UPDATED (orca.en.tmp) ****
----------------
TOTAL SCF ENERGY
----------------
Total Energy : -419.98876894186662 Eh -11428.47542 eV
Components:
Nuclear Repulsion : 396.45521051333333 Eh 10788.09473 eV
Electronic Energy : -816.44397945519995 Eh -22216.57015 eV
One Electron Energy: -1356.23073040520990 Eh -36904.91438 eV
Two Electron Energy: 539.78675095000995 Eh 14688.34423 eV
Virial components:
Potential Energy : -836.04448795270355 Eh -22749.92710 eV
Kinetic Energy : 416.05571901083687 Eh 11321.45169 eV
Virial Ratio : 2.00945318079122
DFT components:
N(Alpha) : 31.999985957542 electrons
N(Beta) : 31.999985957542 electrons
N(Total) : 63.999971915083 electrons
E(X) : -54.611431333788 Eh
E(C) : -2.144293023394 Eh
E(XC) : -56.755724357182 Eh
---------------
SCF CONVERGENCE
---------------
Last Energy change ... 3.2355e-09 Tolerance : 1.0000e-08
Last MAX-Density change ... 4.3279e-05 Tolerance : 1.0000e-07
Last RMS-Density change ... 4.6082e-06 Tolerance : 5.0000e-09
Last DIIS Error ... 1.8871e-04 Tolerance : 5.0000e-07
Last Orbital Gradient ... 1.4336e-05 Tolerance : 1.0000e-05
Last Orbital Rotation ... 3.4297e-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: 9.4 MB
-------------------------------------------------------------------------------
DFT DISPERSION CORRECTION
DFTD4 V3.4.0
-------------------------------------------------------------------------------
------------------------- ----------------
Dispersion correction -0.015271718
------------------------- ----------------
------------------------- --------------------
FINAL SINGLE POINT ENERGY -420.004040659424
------------------------- --------------------
************************************************************
* 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 O : -0.000290294 -0.000251429 0.000056673
2 C : -0.000260745 -0.000139209 0.000047054
3 C : -0.000269925 0.000132058 -0.000021931
4 C : -0.000133754 0.000357556 -0.000091609
5 C : 0.000077436 0.000263502 -0.000074366
6 C : 0.000225500 -0.000021006 0.000000380
7 C : 0.000369015 -0.000124118 0.000022631
8 O : 0.000346175 -0.000001465 -0.000012428
9 C : -0.000039880 -0.000240869 0.000073197
10 H : -0.000058357 -0.000052527 0.000014539
11 H : -0.000105378 0.000044459 -0.000004206
12 H : -0.000032320 0.000110393 -0.000028811
13 H : 0.000064998 0.000092154 -0.000027428
14 H : 0.000106782 -0.000041833 0.000008137
15 H : 0.000000747 -0.000127665 0.000038166
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 ... 0.0010161044
RMS gradient ... 0.0001514719
MAX gradient ... 0.0003690148
------------------
CARTESIAN GRADIENT
------------------
1 O : -0.005516691 0.000833536 0.003348389
2 C : 0.004255451 0.001908107 -0.001441207
3 C : 0.001332928 -0.000027919 0.001290237
4 C : -0.000758341 -0.000992602 0.000391139
5 C : -0.000752571 -0.000406248 0.000070163
6 C : -0.001108850 -0.000475758 -0.000937500
7 C : 0.000142317 -0.000689435 0.002981911
8 O : 0.000178887 0.000325320 -0.001097960
9 C : 0.000159979 0.001698789 -0.001866540
10 H : 0.002193880 -0.002013180 -0.001983185
11 H : 0.000295886 -0.000269431 0.000018204
12 H : 0.000331871 -0.000371602 0.000099523
13 H : -0.000045935 -0.000586262 0.000191525
14 H : -0.000766946 0.000769300 -0.001116519
15 H : 0.000058135 0.000297385 0.000051821
Difference to translation invariance:
: 0.0000000000 -0.0000000000 0.0000000000
Difference to rotation invariance:
: -0.0000608258 0.0000639179 0.0000188226
Norm of the Cartesian gradient ... 0.0103750310
RMS gradient ... 0.0015466183
MAX gradient ... 0.0055166912
-------
TIMINGS
-------
Total SCF gradient time .... 0.412 sec
Densities .... 0.000 sec ( 0.1%)
One electron gradient .... 0.021 sec ( 5.0%)
RI-J Coulomb gradient .... 0.112 sec ( 27.2%)
XC gradient .... 0.246 sec ( 59.6%)
Maximum memory used throughout the entire SCFGRAD-calculation: 29.0 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 .... 15
Number of internal coordinates .... 67
Current Energy .... -420.004040659 Eh
Current gradient norm .... 0.010375031 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 .... 0.981137978
Lowest eigenvalues of augmented Hessian:
-0.000775997 0.014825531 0.016202117 0.025138804 0.028493294
Length of the computed step .... 0.197025029
The final length of the internal step .... 0.197025029
Converting the step to Cartesian space:
Initial RMS(Int)= 0.0240704383
Transforming coordinates:
Iter 0: RMS(Cart)= 0.0307652970 RMS(Int)= 0.7675530850
Iter 5: RMS(Cart)= 0.0000007210 RMS(Int)= 0.0000006354
done
Storing new coordinates .... done
The predicted energy change is .... -0.000403060
Previously predicted energy change .... -0.000234820
Actually observed energy change .... -0.000530523
Ratio of predicted to observed change .... 2.259270114
New trust radius .... 0.300000000
.--------------------.
----------------------|Geometry convergence|-------------------------
Item value Tolerance Converged
---------------------------------------------------------------------
Energy change -0.0005305227 0.0000050000 NO
RMS gradient 0.0009346220 0.0001000000 NO
MAX gradient 0.0034755951 0.0003000000 NO
RMS step 0.0240704383 0.0020000000 NO
MAX step 0.1403686984 0.0040000000 NO
-------------------------------------------------------------------------
........................................................
Max(Bonds) 0.0007 Max(Angles) 0.29
Max(Dihed) 8.04 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,O 0) 1.3832 0.003476 0.0004 1.3837
2. B(C 2,C 1) 1.4074 -0.001634 -0.0004 1.4070
3. B(C 3,C 2) 1.4038 -0.001669 -0.0004 1.4034
4. B(C 4,C 3) 1.3977 -0.001012 -0.0002 1.3976
5. B(C 5,C 4) 1.4092 -0.001461 -0.0004 1.4088
6. B(C 6,C 5) 1.4858 -0.000504 -0.0001 1.4857
7. B(O 7,C 6) 1.2195 0.000553 0.0002 1.2197
8. B(C 8,C 5) 1.4057 -0.002062 -0.0004 1.4053
9. B(C 8,C 1) 1.4022 -0.001370 -0.0006 1.4016
10. B(H 9,O 0) 0.9758 0.000948 0.0003 0.9761
11. B(H 10,C 2) 1.1005 -0.000357 0.0001 1.1005
12. B(H 11,C 3) 1.1001 -0.000454 -0.0002 1.0999
13. B(H 12,C 4) 1.0995 -0.000445 -0.0001 1.0994
14. B(H 13,C 6) 1.1310 -0.001118 -0.0007 1.1303
15. B(H 14,C 8) 1.1013 -0.000253 -0.0002 1.1011
16. A(C 1,O 0,H 9) 107.73 -0.001954 -0.29 107.45
17. A(O 0,C 1,C 8) 119.78 0.001277 -0.26 119.52
18. A(C 2,C 1,C 8) 119.41 -0.000146 0.06 119.47
19. A(O 0,C 1,C 2) 120.75 -0.001127 0.22 120.96
20. A(C 1,C 2,C 3) 120.45 0.000170 -0.01 120.44
21. A(C 3,C 2,H 10) 120.97 0.000101 -0.09 120.87
22. A(C 1,C 2,H 10) 118.58 -0.000270 0.10 118.68
23. A(C 2,C 3,H 11) 119.68 0.000328 0.03 119.71
24. A(C 2,C 3,C 4) 120.19 -0.000183 -0.04 120.15
25. A(C 4,C 3,H 11) 120.13 -0.000145 0.01 120.13
26. A(C 5,C 4,H 12) 118.08 -0.000428 -0.08 118.00
27. A(C 3,C 4,C 5) 119.53 -0.000037 0.03 119.55
28. A(C 3,C 4,H 12) 122.40 0.000464 0.05 122.45
29. A(C 4,C 5,C 6) 120.12 0.000193 0.01 120.13
30. A(C 4,C 5,C 8) 120.31 -0.000007 0.01 120.32
31. A(C 6,C 5,C 8) 119.57 -0.000185 -0.02 119.55
32. A(C 5,C 6,O 7) 124.72 -0.000120 -0.04 124.68
33. A(O 7,C 6,H 13) 121.44 0.000688 0.05 121.49
34. A(C 5,C 6,H 13) 113.82 -0.000606 0.02 113.84
35. A(C 5,C 8,H 14) 120.76 -0.000221 0.05 120.81
36. A(C 1,C 8,C 5) 120.10 0.000203 -0.05 120.05
37. A(C 1,C 8,H 14) 119.14 0.000018 0.00 119.14
38. D(C 2,C 1,O 0,H 9) 69.94 0.002839 -8.04 61.89
39. D(C 8,C 1,O 0,H 9) -112.92 0.002930 -7.87 -120.79
40. D(C 3,C 2,C 1,C 8) 0.74 -0.000012 0.13 0.86
41. D(H 10,C 2,C 1,O 0) -1.51 0.000092 0.27 -1.23
42. D(C 3,C 2,C 1,O 0) 177.90 0.000120 0.29 178.18
43. D(H 10,C 2,C 1,C 8) -178.67 -0.000039 0.11 -178.55
44. D(C 4,C 3,C 2,C 1) -0.62 0.000050 -0.17 -0.79
45. D(H 11,C 3,C 2,H 10) -0.66 0.000043 -0.06 -0.72
46. D(H 11,C 3,C 2,C 1) 179.95 0.000017 -0.07 179.88
47. D(C 4,C 3,C 2,H 10) 178.77 0.000076 -0.16 178.61
48. D(H 12,C 4,C 3,C 2) -179.64 0.000005 0.05 -179.59
49. D(H 12,C 4,C 3,H 11) -0.21 0.000041 -0.05 -0.26
50. D(C 5,C 4,C 3,H 11) 179.46 -0.000007 -0.03 179.42
51. D(C 5,C 4,C 3,C 2) 0.02 -0.000043 0.07 0.09
52. D(C 6,C 5,C 4,C 3) -179.73 0.000080 -0.05 -179.78
53. D(C 8,C 5,C 4,H 12) -179.88 -0.000047 0.10 -179.78
54. D(C 8,C 5,C 4,C 3) 0.45 -0.000004 0.07 0.52
55. D(C 6,C 5,C 4,H 12) -0.05 0.000037 -0.03 -0.08
56. D(H 13,C 6,C 5,C 8) 0.24 0.000928 0.11 0.35
57. D(H 13,C 6,C 5,C 4) -179.59 0.000845 0.23 -179.35
58. D(O 7,C 6,C 5,C 8) 178.88 -0.000869 -0.26 178.61
59. D(O 7,C 6,C 5,C 4) -0.95 -0.000952 -0.14 -1.09
60. D(H 14,C 8,C 5,C 6) 0.33 -0.000016 -0.08 0.25
61. D(H 14,C 8,C 5,C 4) -179.85 0.000068 -0.20 -180.05
62. D(C 1,C 8,C 5,C 6) 179.85 -0.000043 -0.00 179.85
63. D(C 1,C 8,C 5,C 4) -0.32 0.000041 -0.12 -0.45
64. D(H 14,C 8,C 1,C 2) 179.27 -0.000060 0.10 179.37
65. D(H 14,C 8,C 1,O 0) 2.08 -0.000122 -0.07 2.01
66. D(C 5,C 8,C 1,C 2) -0.27 -0.000033 0.03 -0.24
67. D(C 5,C 8,C 1,O 0) -177.45 -0.000094 -0.14 -177.60
----------------------------------------------------------------------------
Geometry step timings:
Preparation and reading OPT file: 0.000 s ( 0.396 %)
Internal coordinates : 0.000 s ( 0.458 %)
B/P matrices and projection : 0.000 s ( 9.583 %)
Hessian update/contruction : 0.000 s ( 3.792 %)
Making the step : 0.000 s ( 8.146 %)
Converting the step to Cartesian: 0.000 s ( 1.271 %)
Storing new data : 0.000 s ( 0.604 %)
Checking convergence : 0.000 s ( 0.750 %)
Final printing : 0.004 s (74.958 %)
Total time : 0.005 s
Time for energy+gradient : 4.238 s
Time for complete geometry iter : 4.827 s
*************************************************************
* GEOMETRY OPTIMIZATION CYCLE 9 *
*************************************************************
---------------------------------
CARTESIAN COORDINATES (ANGSTROEM)
---------------------------------
O -2.275340 -1.577896 0.586920
C -1.294028 -0.658479 0.260995
C -1.627037 0.665172 -0.080683
C -0.620782 1.598939 -0.372450
C 0.724173 1.224305 -0.309601
C 1.061741 -0.096316 0.046347
C 2.487519 -0.507020 0.121918
O 3.433574 0.222238 -0.124556
C 0.054356 -1.035295 0.326044
H -2.848311 -1.684349 -0.196084
H -2.688937 0.953286 -0.104393
H -0.894854 2.629986 -0.640120
H 1.542668 1.926288 -0.523971
H 2.636084 -1.591098 0.405448
H 0.309173 -2.069762 0.604186
----------------------------
CARTESIAN COORDINATES (A.U.)
----------------------------
NO LB ZA FRAG MASS X Y Z
0 O 8.0000 0 15.999 -4.299769 -2.981792 1.109118
1 C 6.0000 0 12.011 -2.445358 -1.244345 0.493209
2 C 6.0000 0 12.011 -3.074654 1.256993 -0.152468
3 C 6.0000 0 12.011 -1.173107 3.021558 -0.703829
4 C 6.0000 0 12.011 1.368489 2.313601 -0.585061
5 C 6.0000 0 12.011 2.006399 -0.182011 0.087583
6 C 6.0000 0 12.011 4.700730 -0.958129 0.230392
7 O 8.0000 0 15.999 6.488515 0.419969 -0.235376
8 C 6.0000 0 12.011 0.102718 -1.956423 0.616134
9 H 1.0000 0 1.008 -5.382527 -3.182958 -0.370546
10 H 1.0000 0 1.008 -5.081354 1.801450 -0.197273
11 H 1.0000 0 1.008 -1.691029 4.969953 -1.209652
12 H 1.0000 0 1.008 2.915221 3.640156 -0.990163
13 H 1.0000 0 1.008 4.981477 -3.006740 0.766186
14 H 1.0000 0 1.008 0.584253 -3.911283 1.141745
--------------------------------
INTERNAL COORDINATES (ANGSTROEM)
--------------------------------
O 0 0 0 0.000000000000 0.00000000 0.00000000
C 1 0 0 1.383665019750 0.00000000 0.00000000
C 2 1 0 1.407014571817 120.96113059 0.00000000
C 3 2 1 1.403424344342 120.44530582 178.18088855
C 4 3 2 1.397570649118 120.15246465 359.21001725
C 5 4 3 1.408790482963 119.55382865 0.09514562
C 6 5 4 1.485675665978 120.12896572 180.22271557
O 7 6 5 1.219666826996 124.66841999 358.91026953
C 2 1 3 1.401556442383 119.51981873 177.31758402
H 1 2 3 0.976075170659 107.44730433 61.89458177
H 3 2 1 1.100546550684 118.67752926 358.76620184
H 4 3 2 1.099917870366 119.71078266 179.87709169
H 5 4 3 1.099394843539 122.44819389 180.40999716
H 7 6 5 1.130348027627 113.82971775 180.64505960
H 9 2 1 1.101097936362 119.14038642 2.01019629
---------------------------
INTERNAL COORDINATES (A.U.)
---------------------------
O 0 0 0 0.000000000000 0.00000000 0.00000000
C 1 0 0 2.614747948415 0.00000000 0.00000000
C 2 1 0 2.658872207171 120.96113059 0.00000000
C 3 2 1 2.652087660484 120.44530582 178.18088855
C 4 3 2 2.641025779639 120.15246465 359.21001725
C 5 4 3 2.662228192876 119.55382865 0.09514562
C 6 5 4 2.807520132530 120.12896572 180.22271557
O 7 6 5 2.304836277652 124.66841999 358.91026953
C 2 1 3 2.648557837337 119.51981873 177.31758402
H 1 2 3 1.844514758665 107.44730433 61.89458177
H 3 2 1 2.079731578425 118.67752926 358.76620184
H 4 3 2 2.078543544797 119.71078266 179.87709169
H 5 4 3 2.077555167334 122.44819389 180.40999716
H 7 6 5 2.136048208232 113.82971775 180.64505960
H 9 2 1 2.080773546349 119.14038642 2.01019629
************************************************************
* 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 ... 15
Number of basis functions ... 156
Number of shells ... 72
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 ... 507
# of shells in Aux-J ... 165
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 = 72
=> 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 ... 2628
Shell pairs after pre-screening ... 2435
Total number of primitive shell pairs ... 9726
Primitive shell pairs kept ... 6562
la=0 lb=0: 721 shell pairs
la=1 lb=0: 874 shell pairs
la=1 lb=1: 282 shell pairs
la=2 lb=0: 317 shell pairs
la=2 lb=1: 200 shell pairs
la=2 lb=2: 41 shell pairs
Checking whether 4 symmetric matrices of dimension 156 fit in memory
:Max Core in MB = 4096.00
MB in use = 6.68
MB left = 4089.32
MB needed = 0.37
Data fit in memory = YES
Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.0 sec)
Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 396.548353942841 Eh
Diagonalization of the overlap matrix:
Smallest eigenvalue ... 2.763e-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 ... 73648
Total number of batches ... 1157
Average number of points per batch ... 63
Average number of grid points per atom ... 4910
Grids setup in 0.3 sec
Initializing property integral containers ... done ( 0.0 sec)
SHARK setup successfully completed in 0.4 seconds
Maximum memory used throughout the entire STARTUP-calculation: 19.9 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: 9.3 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 -419.9871569639916515 0.00e+00 9.56e-04 1.41e-02 2.69e-02 0.700 0.1
2 -419.9878688304570460 -7.12e-04 8.67e-04 1.26e-02 1.99e-02 0.700 0.1
***Turning on AO-DIIS***
3 -419.9884016881984508 -5.33e-04 6.63e-04 9.16e-03 1.43e-02 0.700 0.1
4 -419.9887735047288970 -3.72e-04 1.62e-03 2.18e-02 1.01e-02 0.000 0.1
*** Initializing SOSCF ***
---------------------------------------S-O-S-C-F--------------------------------------
Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec)
--------------------------------------------------------------------------------------
5 -419.9896362744937051 -8.63e-04 7.43e-05 4.95e-04 2.45e-04 0.1
*** Restarting incremental Fock matrix formation ***
6 -419.9896370387423303 -7.64e-07 7.03e-05 4.54e-04 9.42e-05 0.1
7 -419.9896368978886585 1.41e-07 4.70e-05 3.08e-04 1.30e-04 0.1
8 -419.9896373403541929 -4.42e-07 3.48e-05 3.54e-04 6.07e-05 0.1
9 -419.9896372326778646 1.08e-07 2.39e-05 2.41e-04 9.28e-05 0.1
10 -419.9896373882180569 -1.56e-07 1.02e-05 6.64e-05 8.42e-06 0.1
11 -419.9896373879801104 2.38e-10 4.26e-06 3.80e-05 1.35e-05 0.1
**** Energy Check signals convergence ****
*****************************************************
* SUCCESS *
* SCF CONVERGED AFTER 11 CYCLES *
*****************************************************
**** ENERGY FILE WAS UPDATED (orca.en.tmp) ****
----------------
TOTAL SCF ENERGY
----------------
Total Energy : -419.98963739258829 Eh -11428.49905 eV
Components:
Nuclear Repulsion : 396.54835394284055 Eh 10790.62930 eV
Electronic Energy : -816.53799133542884 Eh -22219.12834 eV
One Electron Energy: -1356.40462741743272 Eh -36909.64636 eV
Two Electron Energy: 539.86663608200388 Eh 14690.51802 eV
Virial components:
Potential Energy : -836.04855410047799 Eh -22750.03775 eV
Kinetic Energy : 416.05891670788964 Eh 11321.53870 eV
Virial Ratio : 2.00944750978011
DFT components:
N(Alpha) : 31.999987834773 electrons
N(Beta) : 31.999987834773 electrons
N(Total) : 63.999975669546 electrons
E(X) : -54.611787763184 Eh
E(C) : -2.144384007407 Eh
E(XC) : -56.756171770592 Eh
---------------
SCF CONVERGENCE
---------------
Last Energy change ... -2.3795e-10 Tolerance : 1.0000e-08
Last MAX-Density change ... 3.7982e-05 Tolerance : 1.0000e-07
Last RMS-Density change ... 4.2588e-06 Tolerance : 5.0000e-09
Last DIIS Error ... 2.4540e-04 Tolerance : 5.0000e-07
Last Orbital Gradient ... 1.3458e-05 Tolerance : 1.0000e-05
Last Orbital Rotation ... 3.7283e-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: 9.4 MB
-------------------------------------------------------------------------------
DFT DISPERSION CORRECTION
DFTD4 V3.4.0
-------------------------------------------------------------------------------
------------------------- ----------------
Dispersion correction -0.015276065
------------------------- ----------------
------------------------- --------------------
FINAL SINGLE POINT ENERGY -420.004913457362
------------------------- --------------------
************************************************************
* 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 O : -0.000291264 -0.000250712 0.000056178
2 C : -0.000259851 -0.000140531 0.000046331
3 C : -0.000270768 0.000129870 -0.000022601
4 C : -0.000134722 0.000357187 -0.000091881
5 C : 0.000076533 0.000263588 -0.000073923
6 C : 0.000225329 -0.000020246 0.000001030
7 C : 0.000369537 -0.000122375 0.000023677
8 O : 0.000346147 0.000000258 -0.000011921
9 C : -0.000038279 -0.000241541 0.000072793
10 H : -0.000056991 -0.000053006 0.000014943
11 H : -0.000105463 0.000044190 -0.000004459
12 H : -0.000032667 0.000110340 -0.000028933
13 H : 0.000064807 0.000092334 -0.000027232
14 H : 0.000106903 -0.000041427 0.000008316
15 H : 0.000000749 -0.000127930 0.000037681
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 ... 0.0010159719
RMS gradient ... 0.0001514522
MAX gradient ... 0.0003695368
------------------
CARTESIAN GRADIENT
------------------
1 O : -0.006902288 0.000154408 0.004885304
2 C : 0.005784997 0.003200270 -0.002150808
3 C : 0.001605503 -0.000287927 0.001661300
4 C : -0.000904686 -0.000908149 0.000343905
5 C : -0.001165370 -0.000803860 0.000175529
6 C : -0.000968214 -0.000353552 -0.001227293
7 C : 0.000034289 -0.001051217 0.003857786
8 O : 0.000254191 0.000482460 -0.001427607
9 C : -0.000105702 0.001991300 -0.002266719
10 H : 0.002443252 -0.002243382 -0.002921796
11 H : 0.000370550 -0.000379905 0.000071568
12 H : 0.000412059 -0.000454994 0.000135654
13 H : -0.000005841 -0.000723923 0.000230981
14 H : -0.000883852 0.001010522 -0.001429493
15 H : 0.000031112 0.000367950 0.000061690
Difference to translation invariance:
: -0.0000000000 0.0000000000 0.0000000000
Difference to rotation invariance:
: -0.0001051924 0.0000761477 0.0000771964
Norm of the Cartesian gradient ... 0.0135600287
RMS gradient ... 0.0020214097
MAX gradient ... 0.0069022878
-------
TIMINGS
-------
Total SCF gradient time .... 0.395 sec
Densities .... 0.000 sec ( 0.1%)
One electron gradient .... 0.014 sec ( 3.4%)
RI-J Coulomb gradient .... 0.101 sec ( 25.6%)
XC gradient .... 0.246 sec ( 62.2%)
Maximum memory used throughout the entire SCFGRAD-calculation: 29.0 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 .... 15
Number of internal coordinates .... 67
Current Energy .... -420.004913457 Eh
Current gradient norm .... 0.013560029 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 .... 0.973632301
Lowest eigenvalues of augmented Hessian:
-0.001159666 0.015066387 0.016202233 0.025138792 0.028493252
Length of the computed step .... 0.234301066
The final length of the internal step .... 0.234301066
Converting the step to Cartesian space:
Initial RMS(Int)= 0.0286244310
Transforming coordinates:
Iter 0: RMS(Cart)= 0.0363931121 RMS(Int)= 0.0284646762
Iter 5: RMS(Cart)= 0.0000020636 RMS(Int)= 0.0000017952
done
Storing new coordinates .... done
The predicted energy change is .... -0.000611664
Previously predicted energy change .... -0.000403060
Actually observed energy change .... -0.000872798
Ratio of predicted to observed change .... 2.165428429
New trust radius .... 0.200000000
.--------------------.
----------------------|Geometry convergence|-------------------------
Item value Tolerance Converged
---------------------------------------------------------------------
Energy change -0.0008727979 0.0000050000 NO
RMS gradient 0.0012032279 0.0001000000 NO
MAX gradient 0.0050110639 0.0003000000 NO
RMS step 0.0286244310 0.0020000000 NO
MAX step 0.1671789285 0.0040000000 NO
-------------------------------------------------------------------------
........................................................
Max(Bonds) 0.0006 Max(Angles) 0.30
Max(Dihed) 9.58 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,O 0) 1.3837 0.005011 -0.0004 1.3832
2. B(C 2,C 1) 1.4070 -0.002196 -0.0002 1.4068
3. B(C 3,C 2) 1.4034 -0.001949 -0.0005 1.4030
4. B(C 4,C 3) 1.3976 -0.001202 -0.0002 1.3974
5. B(C 5,C 4) 1.4088 -0.001861 -0.0004 1.4084
6. B(C 6,C 5) 1.4857 -0.000642 -0.0001 1.4856
7. B(O 7,C 6) 1.2197 0.000773 0.0002 1.2198
8. B(C 8,C 5) 1.4053 -0.002371 -0.0005 1.4048
9. B(C 8,C 1) 1.4016 -0.001842 -0.0005 1.4011
10. B(H 9,O 0) 0.9761 0.001158 0.0003 0.9764
11. B(H 10,C 2) 1.1005 -0.000459 0.0002 1.1007
12. B(H 11,C 3) 1.0999 -0.000562 -0.0002 1.0997
13. B(H 12,C 4) 1.0994 -0.000511 -0.0001 1.0993
14. B(H 13,C 6) 1.1303 -0.001443 -0.0006 1.1297
15. B(H 14,C 8) 1.1011 -0.000323 -0.0002 1.1009
16. A(C 1,O 0,H 9) 107.45 -0.002474 -0.27 107.18
17. A(O 0,C 1,C 8) 119.52 0.001490 -0.30 119.22
18. A(C 2,C 1,C 8) 119.47 -0.000032 0.05 119.51
19. A(O 0,C 1,C 2) 120.96 -0.001454 0.27 121.23
20. A(C 1,C 2,C 3) 120.45 0.000219 -0.01 120.43
21. A(C 3,C 2,H 10) 120.87 0.000177 -0.11 120.76
22. A(C 1,C 2,H 10) 118.68 -0.000396 0.13 118.80
23. A(C 2,C 3,H 11) 119.71 0.000494 0.02 119.73
24. A(C 2,C 3,C 4) 120.15 -0.000404 -0.02 120.13
25. A(C 4,C 3,H 11) 120.13 -0.000090 0.00 120.14
26. A(C 5,C 4,H 12) 118.00 -0.000662 -0.06 117.94
27. A(C 3,C 4,C 5) 119.55 0.000155 0.00 119.56
28. A(C 3,C 4,H 12) 122.45 0.000506 0.06 122.50
29. A(C 4,C 5,C 6) 120.13 0.000286 0.00 120.13
30. A(C 4,C 5,C 8) 120.32 -0.000160 0.03 120.36
31. A(C 6,C 5,C 8) 119.55 -0.000125 -0.04 119.51
32. A(C 5,C 6,O 7) 124.67 -0.000289 -0.02 124.64
33. A(O 7,C 6,H 13) 121.48 0.000835 0.04 121.52
34. A(C 5,C 6,H 13) 113.83 -0.000608 0.01 113.84
35. A(C 5,C 8,H 14) 120.81 -0.000219 0.05 120.85
36. A(C 1,C 8,C 5) 120.05 0.000223 -0.05 120.00
37. A(C 1,C 8,H 14) 119.14 -0.000004 0.01 119.15
38. D(C 2,C 1,O 0,H 9) 61.89 0.003514 -9.58 52.32
39. D(C 8,C 1,O 0,H 9) -120.79 0.003616 -9.36 -130.15
40. D(C 3,C 2,C 1,C 8) 0.86 0.000002 0.11 0.97
41. D(H 10,C 2,C 1,O 0) -1.23 0.000120 0.29 -0.94
42. D(C 3,C 2,C 1,O 0) 178.18 0.000144 0.32 178.50
43. D(H 10,C 2,C 1,C 8) -178.55 -0.000023 0.08 -178.47
44. D(C 4,C 3,C 2,C 1) -0.79 0.000046 -0.17 -0.96
45. D(H 11,C 3,C 2,H 10) -0.72 0.000047 -0.05 -0.78
46. D(H 11,C 3,C 2,C 1) 179.88 0.000025 -0.09 179.79
47. D(C 4,C 3,C 2,H 10) 178.61 0.000067 -0.14 178.47
48. D(H 12,C 4,C 3,C 2) -179.59 0.000015 0.05 -179.54
49. D(H 12,C 4,C 3,H 11) -0.26 0.000040 -0.04 -0.30
50. D(C 5,C 4,C 3,H 11) 179.43 -0.000025 -0.00 179.42
51. D(C 5,C 4,C 3,C 2) 0.10 -0.000050 0.08 0.18
52. D(C 6,C 5,C 4,C 3) -179.78 0.000103 -0.06 -179.84
53. D(C 8,C 5,C 4,H 12) -179.78 -0.000052 0.10 -179.68
54. D(C 8,C 5,C 4,C 3) 0.52 0.000007 0.07 0.59
55. D(C 6,C 5,C 4,H 12) -0.08 0.000044 -0.02 -0.10
56. D(H 13,C 6,C 5,C 8) 0.35 0.001177 0.10 0.45
57. D(H 13,C 6,C 5,C 4) -179.35 0.001081 0.23 -179.13
58. D(O 7,C 6,C 5,C 8) 178.61 -0.001121 -0.24 178.38
59. D(O 7,C 6,C 5,C 4) -1.09 -0.001217 -0.11 -1.20
60. D(H 14,C 8,C 5,C 6) 0.25 -0.000020 -0.10 0.15
61. D(H 14,C 8,C 5,C 4) 179.95 0.000077 -0.23 179.72
62. D(C 1,C 8,C 5,C 6) 179.85 -0.000060 0.00 179.85
63. D(C 1,C 8,C 5,C 4) -0.45 0.000037 -0.13 -0.57
64. D(H 14,C 8,C 1,C 2) 179.37 -0.000080 0.14 179.51
65. D(H 14,C 8,C 1,O 0) 2.01 -0.000141 -0.08 1.93
66. D(C 5,C 8,C 1,C 2) -0.24 -0.000040 0.04 -0.20
67. D(C 5,C 8,C 1,O 0) -177.60 -0.000101 -0.18 -177.78
----------------------------------------------------------------------------
Geometry step timings:
Preparation and reading OPT file: 0.000 s ( 0.320 %)
Internal coordinates : 0.000 s ( 0.363 %)
B/P matrices and projection : 0.000 s ( 7.385 %)
Hessian update/contruction : 0.000 s ( 3.159 %)
Making the step : 0.000 s ( 6.489 %)
Converting the step to Cartesian: 0.000 s ( 0.896 %)
Storing new data : 0.000 s ( 0.534 %)
Checking convergence : 0.000 s ( 0.512 %)
Final printing : 0.004 s (80.342 %)
Total time : 0.005 s
Time for energy+gradient : 4.067 s
Time for complete geometry iter : 4.639 s
*************************************************************
* GEOMETRY OPTIMIZATION CYCLE 10 *
*************************************************************
---------------------------------
CARTESIAN COORDINATES (ANGSTROEM)
---------------------------------
O -2.258394 -1.603394 0.568632
C -1.285731 -0.672333 0.251822
C -1.624994 0.650001 -0.087932
C -0.623229 1.589052 -0.375908
C 0.723247 1.221634 -0.307566
C 1.066349 -0.097164 0.048299
C 2.493822 -0.500637 0.128344
O 3.436534 0.233808 -0.116322
C 0.063751 -1.042511 0.321219
H -2.910638 -1.597738 -0.157915
H -2.687903 0.934757 -0.114209
H -0.901655 2.618729 -0.643542
H 1.539490 1.927226 -0.517899
H 2.646753 -1.584660 0.407329
H 0.322599 -2.076769 0.595650
----------------------------
CARTESIAN COORDINATES (A.U.)
----------------------------
NO LB ZA FRAG MASS X Y Z
0 O 8.0000 0 15.999 -4.267747 -3.029975 1.074559
1 C 6.0000 0 12.011 -2.429680 -1.270525 0.475874
2 C 6.0000 0 12.011 -3.070794 1.228323 -0.166167
3 C 6.0000 0 12.011 -1.177732 3.002873 -0.710364
4 C 6.0000 0 12.011 1.366739 2.308554 -0.581215
5 C 6.0000 0 12.011 2.015107 -0.183614 0.091271
6 C 6.0000 0 12.011 4.712641 -0.946067 0.242535
7 O 8.0000 0 15.999 6.494108 0.441833 -0.219817
8 C 6.0000 0 12.011 0.120472 -1.970061 0.607015
9 H 1.0000 0 1.008 -5.500308 -3.019288 -0.298417
10 H 1.0000 0 1.008 -5.079401 1.766435 -0.215825
11 H 1.0000 0 1.008 -1.703880 4.948682 -1.216119
12 H 1.0000 0 1.008 2.909215 3.641929 -0.978688
13 H 1.0000 0 1.008 5.001639 -2.994574 0.769741
14 H 1.0000 0 1.008 0.609624 -3.924525 1.125616
--------------------------------
INTERNAL COORDINATES (ANGSTROEM)
--------------------------------
O 0 0 0 0.000000000000 0.00000000 0.00000000
C 1 0 0 1.383226662564 0.00000000 0.00000000
C 2 1 0 1.406804186032 121.22679651 0.00000000
C 3 2 1 1.402954466389 120.43263352 178.50036497
C 4 3 2 1.397377755305 120.13232455 359.03863405
C 5 4 3 1.408399151985 119.55779634 0.17746572
C 6 5 4 1.485556279277 120.13369961 180.16059247
O 7 6 5 1.219826514446 124.63000588 358.80214145
C 2 1 3 1.401053596605 119.21653746 177.53503215
H 1 2 3 0.976383341776 107.18217038 52.31675959
H 3 2 1 1.100705734180 118.80388099 359.05602618
H 4 3 2 1.099720056915 119.72794633 179.79089669
H 5 4 3 1.099251015992 122.50446799 180.45631695
H 7 6 5 1.129746105423 113.82760205 180.87328179
H 9 2 1 1.100910543479 119.14569830 1.92868742
---------------------------
INTERNAL COORDINATES (A.U.)
---------------------------
O 0 0 0 0.000000000000 0.00000000 0.00000000
C 1 0 0 2.613919573383 0.00000000 0.00000000
C 2 1 0 2.658474635654 121.22679651 0.00000000
C 3 2 1 2.651199719838 120.43263352 178.50036497
C 4 3 2 2.640661263161 120.13232455 359.03863405
C 5 4 3 2.661488684499 119.55779634 0.17746572
C 6 5 4 2.807294524360 120.13369961 180.16059247
O 7 6 5 2.305138043198 124.63000588 358.80214145
C 2 1 3 2.647607596529 119.21653746 177.53503215
H 1 2 3 1.845097117680 107.18217038 52.31675959
H 3 2 1 2.080032391637 118.80388099 359.05602618
H 4 3 2 2.078169731551 119.72794633 179.79089669
H 5 4 3 2.077283372659 122.50446799 180.45631695
H 7 6 5 2.134910740113 113.82760205 180.87328179
H 9 2 1 2.080419425122 119.14569830 1.92868742
************************************************************
* 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 ... 15
Number of basis functions ... 156
Number of shells ... 72
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 ... 507
# of shells in Aux-J ... 165
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 = 72
=> 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 ... 2628
Shell pairs after pre-screening ... 2434
Total number of primitive shell pairs ... 9726
Primitive shell pairs kept ... 6559
la=0 lb=0: 720 shell pairs
la=1 lb=0: 874 shell pairs
la=1 lb=1: 282 shell pairs
la=2 lb=0: 317 shell pairs
la=2 lb=1: 200 shell pairs
la=2 lb=2: 41 shell pairs
Checking whether 4 symmetric matrices of dimension 156 fit in memory
:Max Core in MB = 4096.00
MB in use = 6.68
MB left = 4089.32
MB needed = 0.37
Data fit in memory = YES
Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.0 sec)
Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 396.666230453096 Eh
Diagonalization of the overlap matrix:
Smallest eigenvalue ... 2.755e-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 ... 73643
Total number of batches ... 1158
Average number of points per batch ... 63
Average number of grid points per atom ... 4910
Grids setup in 0.3 sec
Initializing property integral containers ... done ( 0.0 sec)
SHARK setup successfully completed in 0.4 seconds
Maximum memory used throughout the entire STARTUP-calculation: 19.9 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: 9.3 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 -419.9873771928437236 0.00e+00 1.12e-03 1.61e-02 3.08e-02 0.700 0.1
2 -419.9883810283048433 -1.00e-03 1.02e-03 1.44e-02 2.27e-02 0.700 0.1
***Turning on AO-DIIS***
3 -419.9891308639126919 -7.50e-04 7.77e-04 1.04e-02 1.63e-02 0.700 0.1
4 -419.9896532960339073 -5.22e-04 1.90e-03 2.48e-02 1.15e-02 0.000 0.1
*** Initializing SOSCF ***
---------------------------------------S-O-S-C-F--------------------------------------
Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec)
--------------------------------------------------------------------------------------
5 -419.9908654812043096 -1.21e-03 8.75e-05 5.61e-04 3.13e-04 0.1
*** Restarting incremental Fock matrix formation ***
6 -419.9908663615077558 -8.80e-07 8.07e-05 5.24e-04 8.94e-05 0.1
7 -419.9908659924701624 3.69e-07 5.33e-05 3.44e-04 1.76e-04 0.1
8 -419.9908667482887950 -7.56e-07 3.60e-05 3.91e-04 5.82e-05 0.1
9 -419.9908665908749299 1.57e-07 2.52e-05 2.78e-04 1.14e-04 0.1
10 -419.9908667907218387 -2.00e-07 7.94e-06 4.50e-05 9.11e-06 0.1
11 -419.9908667872440446 3.48e-09 4.05e-06 3.96e-05 1.74e-05 0.1
**** Energy Check signals convergence ****
*****************************************************
* SUCCESS *
* SCF CONVERGED AFTER 11 CYCLES *
*****************************************************
**** ENERGY FILE WAS UPDATED (orca.en.tmp) ****
----------------
TOTAL SCF ENERGY
----------------
Total Energy : -419.99086679564004 Eh -11428.53250 eV
Components:
Nuclear Repulsion : 396.66623045309575 Eh 10793.83688 eV
Electronic Energy : -816.65709724873579 Eh -22222.36938 eV
One Electron Energy: -1356.62233152850945 Eh -36915.57039 eV
Two Electron Energy: 539.96523427977365 Eh 14693.20101 eV
Virial components:
Potential Energy : -836.05251264794708 Eh -22750.14546 eV
Kinetic Energy : 416.06164585230704 Eh 11321.61296 eV
Virial Ratio : 2.00944384319608
DFT components:
N(Alpha) : 31.999995826528 electrons
N(Beta) : 31.999995826528 electrons
N(Total) : 63.999991653055 electrons
E(X) : -54.612034530039 Eh
E(C) : -2.144501477184 Eh
E(XC) : -56.756536007223 Eh
---------------
SCF CONVERGENCE
---------------
Last Energy change ... -3.4778e-09 Tolerance : 1.0000e-08
Last MAX-Density change ... 3.9594e-05 Tolerance : 1.0000e-07
Last RMS-Density change ... 4.0499e-06 Tolerance : 5.0000e-09
Last DIIS Error ... 3.1299e-04 Tolerance : 5.0000e-07
Last Orbital Gradient ... 1.7372e-05 Tolerance : 1.0000e-05
Last Orbital Rotation ... 4.1531e-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: 9.4 MB
-------------------------------------------------------------------------------
DFT DISPERSION CORRECTION
DFTD4 V3.4.0
-------------------------------------------------------------------------------
------------------------- ----------------
Dispersion correction -0.015281207
------------------------- ----------------
------------------------- --------------------
FINAL SINGLE POINT ENERGY -420.006148002949
------------------------- --------------------
************************************************************
* 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 O : -0.000292251 -0.000249970 0.000055951
2 C : -0.000258902 -0.000142150 0.000045034
3 C : -0.000271865 0.000127436 -0.000023646
4 C : -0.000135686 0.000356830 -0.000091991
5 C : 0.000075649 0.000263903 -0.000073069
6 C : 0.000225158 -0.000019296 0.000001887
7 C : 0.000370110 -0.000120418 0.000025076
8 O : 0.000346143 0.000002210 -0.000010860
9 C : -0.000036641 -0.000242514 0.000071775
10 H : -0.000055422 -0.000053664 0.000015129
11 H : -0.000105581 0.000043913 -0.000004967
12 H : -0.000033025 0.000110302 -0.000028983
13 H : 0.000064575 0.000092619 -0.000026823
14 H : 0.000107042 -0.000040958 0.000008589
15 H : 0.000000696 -0.000128244 0.000036900
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 ... 0.0010159724
RMS gradient ... 0.0001514522
MAX gradient ... 0.0003701097
------------------
CARTESIAN GRADIENT
------------------
1 O : -0.007854400 -0.001219125 0.006480216
2 C : 0.007314731 0.004581178 -0.002876762
3 C : 0.001852158 -0.000394344 0.001905118
4 C : -0.001115211 -0.000893829 0.000260987
5 C : -0.001511305 -0.001201281 0.000269455
6 C : -0.000826342 -0.000193369 -0.001431922
7 C : -0.000066693 -0.001350353 0.004638783
8 O : 0.000331836 0.000619214 -0.001727214
9 C : -0.000431158 0.002292816 -0.002543425
10 H : 0.002352757 -0.002005554 -0.003898522
11 H : 0.000451009 -0.000501638 0.000148563
12 H : 0.000500070 -0.000529827 0.000170856
13 H : 0.000028839 -0.000855266 0.000269058
14 H : -0.000996945 0.001228536 -0.001709075
15 H : -0.000029346 0.000422843 0.000043884
Difference to translation invariance:
: 0.0000000000 0.0000000000 -0.0000000000
Difference to rotation invariance:
: -0.0000967951 0.0000858648 0.0001076988
Norm of the Cartesian gradient ... 0.0165763245
RMS gradient ... 0.0024710526
MAX gradient ... 0.0078544005
-------
TIMINGS
-------
Total SCF gradient time .... 0.492 sec
Densities .... 0.000 sec ( 0.1%)
One electron gradient .... 0.021 sec ( 4.3%)
RI-J Coulomb gradient .... 0.139 sec ( 28.2%)
XC gradient .... 0.291 sec ( 59.2%)
Maximum memory used throughout the entire SCFGRAD-calculation: 29.0 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 .... 15
Number of internal coordinates .... 67
Current Energy .... -420.006148003 Eh
Current gradient norm .... 0.016576324 Eh/bohr
Maximum allowed component of the step .... 0.300
Current trust radius .... 0.200
Updating the Hessian (BFGS) .... done
Forming the augmented Hessian .... done
Diagonalizing the augmented Hessian .... done
Last element of RFO vector .... 0.970564902
Lowest eigenvalues of augmented Hessian:
-0.001421255 0.015164251 0.016202433 0.025138818 0.028493089
Length of the computed step .... 0.248143858
Warning: the length of the step is outside the trust region - taking restricted step instead
The input lambda is .... 0.013277
iter: 5 x= 0.006943 g= 226.555691 f(x)= 0.531576
iter: 10 x= -0.005475 g= 3.931707 f(x)= 0.001139
The output lambda is .... -0.005482 (13 iterations)
The final length of the internal step .... 0.200000000
Converting the step to Cartesian space:
Initial RMS(Int)= 0.0244338889
Transforming coordinates:
Iter 0: RMS(Cart)= 0.0311275448 RMS(Int)= 0.0243921538
Iter 5: RMS(Cart)= 0.0000008244 RMS(Int)= 0.0000007229
done
Storing new coordinates .... done
The predicted energy change is .... -0.000719620
Previously predicted energy change .... -0.000611664
Actually observed energy change .... -0.001234546
Ratio of predicted to observed change .... 2.018338379
New trust radius .... 0.133333333
.--------------------.
----------------------|Geometry convergence|-------------------------
Item value Tolerance Converged
---------------------------------------------------------------------
Energy change -0.0012345456 0.0000050000 NO
RMS gradient 0.0014552672 0.0001000000 NO
MAX gradient 0.0066284286 0.0003000000 NO
RMS step 0.0244338889 0.0020000000 NO
MAX step 0.1422735295 0.0040000000 NO
-------------------------------------------------------------------------
........................................................
Max(Bonds) 0.0034 Max(Angles) 0.30
Max(Dihed) 8.15 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,O 0) 1.3832 0.006628 -0.0034 1.3799
2. B(C 2,C 1) 1.4068 -0.002637 0.0006 1.4074
3. B(C 3,C 2) 1.4030 -0.002274 0.0003 1.4033
4. B(C 4,C 3) 1.3974 -0.001356 0.0002 1.3975
5. B(C 5,C 4) 1.4084 -0.002255 0.0003 1.4087
6. B(C 6,C 5) 1.4856 -0.000773 0.0001 1.4856
7. B(O 7,C 6) 1.2198 0.000974 0.0000 1.2198
8. B(C 8,C 5) 1.4048 -0.002618 0.0003 1.4051
9. B(C 8,C 1) 1.4011 -0.002378 0.0005 1.4016
10. B(H 9,O 0) 0.9764 0.001322 -0.0002 0.9762
11. B(H 10,C 2) 1.1007 -0.000569 0.0004 1.1011
12. B(H 11,C 3) 1.0997 -0.000664 0.0001 1.0998
13. B(H 12,C 4) 1.0993 -0.000579 0.0001 1.0994
14. B(H 13,C 6) 1.1297 -0.001734 0.0003 1.1300
15. B(H 14,C 8) 1.1009 -0.000393 0.0000 1.1009
16. A(C 1,O 0,H 9) 107.18 -0.003070 0.26 107.45
17. A(O 0,C 1,C 8) 119.22 0.001680 -0.30 118.92
18. A(C 2,C 1,C 8) 119.51 0.000092 0.02 119.53
19. A(O 0,C 1,C 2) 121.23 -0.001768 0.29 121.51
20. A(C 1,C 2,C 3) 120.43 0.000253 -0.02 120.42
21. A(C 3,C 2,H 10) 120.76 0.000278 -0.09 120.67
22. A(C 1,C 2,H 10) 118.80 -0.000531 0.11 118.91
23. A(C 2,C 3,H 11) 119.73 0.000663 -0.05 119.68
24. A(C 2,C 3,C 4) 120.13 -0.000611 0.01 120.14
25. A(C 4,C 3,H 11) 120.14 -0.000052 0.04 120.17
26. A(C 5,C 4,H 12) 117.94 -0.000882 0.05 117.99
27. A(C 3,C 4,C 5) 119.56 0.000338 -0.01 119.55
28. A(C 3,C 4,H 12) 122.50 0.000543 -0.05 122.46
29. A(C 4,C 5,C 6) 120.13 0.000355 -0.01 120.12
30. A(C 4,C 5,C 8) 120.36 -0.000305 0.03 120.39
31. A(C 6,C 5,C 8) 119.51 -0.000050 -0.01 119.49
32. A(C 5,C 6,O 7) 124.63 -0.000422 -0.00 124.63
33. A(O 7,C 6,H 13) 121.51 0.000965 -0.05 121.45
34. A(C 5,C 6,H 13) 113.83 -0.000631 0.10 113.93
35. A(C 5,C 8,H 14) 120.85 -0.000179 0.02 120.87
36. A(C 1,C 8,C 5) 120.00 0.000234 -0.03 119.97
37. A(C 1,C 8,H 14) 119.15 -0.000055 0.01 119.16
38. D(C 2,C 1,O 0,H 9) 52.32 0.003919 -8.15 44.17
39. D(C 8,C 1,O 0,H 9) -130.15 0.004016 -8.02 -138.17
40. D(C 3,C 2,C 1,C 8) 0.97 0.000033 -0.00 0.97
41. D(H 10,C 2,C 1,O 0) -0.94 0.000141 0.11 -0.83
42. D(C 3,C 2,C 1,O 0) 178.50 0.000168 0.13 178.63
43. D(H 10,C 2,C 1,C 8) -178.47 0.000006 -0.02 -178.49
44. D(C 4,C 3,C 2,C 1) -0.96 0.000013 -0.06 -1.02
45. D(H 11,C 3,C 2,H 10) -0.78 0.000046 -0.04 -0.81
46. D(H 11,C 3,C 2,C 1) 179.79 0.000023 -0.05 179.74
47. D(C 4,C 3,C 2,H 10) 178.47 0.000036 -0.04 178.43
48. D(H 12,C 4,C 3,C 2) -179.54 0.000038 -0.00 -179.55
49. D(H 12,C 4,C 3,H 11) -0.30 0.000033 -0.01 -0.31
50. D(C 5,C 4,C 3,H 11) 179.42 -0.000049 0.05 179.47
51. D(C 5,C 4,C 3,C 2) 0.18 -0.000044 0.05 0.23
52. D(C 6,C 5,C 4,C 3) -179.84 0.000123 -0.07 -179.91
53. D(C 8,C 5,C 4,H 12) -179.68 -0.000045 0.07 -179.61
54. D(C 8,C 5,C 4,C 3) 0.59 0.000030 0.01 0.60
55. D(C 6,C 5,C 4,H 12) -0.11 0.000048 -0.01 -0.12
56. D(H 13,C 6,C 5,C 8) 0.45 0.001392 -0.11 0.34
57. D(H 13,C 6,C 5,C 4) -179.13 0.001301 -0.02 -179.15
58. D(O 7,C 6,C 5,C 8) 178.38 -0.001362 0.06 178.44
59. D(O 7,C 6,C 5,C 4) -1.20 -0.001453 0.15 -1.05
60. D(H 14,C 8,C 5,C 6) 0.14 -0.000029 -0.07 0.07
61. D(H 14,C 8,C 5,C 4) 179.72 0.000065 -0.15 179.57
62. D(C 1,C 8,C 5,C 6) 179.85 -0.000085 0.01 179.86
63. D(C 1,C 8,C 5,C 4) -0.57 0.000009 -0.07 -0.64
64. D(H 14,C 8,C 1,C 2) 179.51 -0.000093 0.15 179.66
65. D(H 14,C 8,C 1,O 0) 1.93 -0.000140 0.02 1.95
66. D(C 5,C 8,C 1,C 2) -0.21 -0.000037 0.07 -0.14
67. D(C 5,C 8,C 1,O 0) -177.78 -0.000085 -0.07 -177.85
----------------------------------------------------------------------------
Geometry step timings:
Preparation and reading OPT file: 0.000 s ( 0.321 %)
Internal coordinates : 0.000 s ( 0.321 %)
B/P matrices and projection : 0.000 s ( 7.156 %)
Hessian update/contruction : 0.000 s ( 2.813 %)
Making the step : 0.001 s (11.140 %)
Converting the step to Cartesian: 0.000 s ( 0.774 %)
Storing new data : 0.000 s ( 0.378 %)
Checking convergence : 0.000 s ( 0.434 %)
Final printing : 0.004 s (76.662 %)
Total time : 0.005 s
Time for energy+gradient : 4.193 s
Time for complete geometry iter : 4.782 s
*************************************************************
* GEOMETRY OPTIMIZATION CYCLE 11 *
*************************************************************
---------------------------------
CARTESIAN COORDINATES (ANGSTROEM)
---------------------------------
O -2.243729 -1.622686 0.548553
C -1.280741 -0.683741 0.240243
C -1.624108 0.638736 -0.097234
C -0.624474 1.582474 -0.378758
C 0.723328 1.220375 -0.305118
C 1.070096 -0.098377 0.048503
C 2.498911 -0.496458 0.132486
O 3.439420 0.243343 -0.104492
C 0.070297 -1.049301 0.313793
H -2.960606 -1.533084 -0.107907
H -2.687905 0.921317 -0.127517
H -0.906616 2.611518 -0.645353
H 1.537087 1.930429 -0.510572
H 2.656914 -1.580563 0.409504
H 0.332128 -2.083984 0.583867
----------------------------
CARTESIAN COORDINATES (A.U.)
----------------------------
NO LB ZA FRAG MASS X Y Z
0 O 8.0000 0 15.999 -4.240033 -3.066432 1.036616
1 C 6.0000 0 12.011 -2.420249 -1.292082 0.453994
2 C 6.0000 0 12.011 -3.069120 1.207037 -0.183746
3 C 6.0000 0 12.011 -1.180085 2.990443 -0.715748
4 C 6.0000 0 12.011 1.366891 2.306175 -0.576589
5 C 6.0000 0 12.011 2.022187 -0.185906 0.091658
6 C 6.0000 0 12.011 4.722257 -0.938169 0.250361
7 O 8.0000 0 15.999 6.499561 0.459852 -0.197460
8 C 6.0000 0 12.011 0.132843 -1.982891 0.592982
9 H 1.0000 0 1.008 -5.594734 -2.897108 -0.203914
10 H 1.0000 0 1.008 -5.079405 1.741037 -0.240972
11 H 1.0000 0 1.008 -1.713255 4.935054 -1.219541
12 H 1.0000 0 1.008 2.904673 3.647982 -0.964841
13 H 1.0000 0 1.008 5.020840 -2.986832 0.773850
14 H 1.0000 0 1.008 0.627630 -3.938159 1.103349
--------------------------------
INTERNAL COORDINATES (ANGSTROEM)
--------------------------------
O 0 0 0 0.000000000000 0.00000000 0.00000000
C 1 0 0 1.379862036689 0.00000000 0.00000000
C 2 1 0 1.407386760092 121.51489806 0.00000000
C 3 2 1 1.403269496109 120.41512144 178.62303875
C 4 3 2 1.397536518296 120.14485844 358.98133695
C 5 4 3 1.408688830149 119.55025932 0.23207070
C 6 5 4 1.485608738872 120.11875748 180.08745631
O 7 6 5 1.219844805970 124.61376500 358.94900649
C 2 1 3 1.401552058406 118.91602205 177.66829098
H 1 2 3 0.976156061737 107.44559506 44.16584973
H 3 2 1 1.101105043199 118.91123549 359.16566943
H 4 3 2 1.099822075569 119.67854528 179.73996652
H 5 4 3 1.099359912118 122.45765144 180.45130754
H 7 6 5 1.130039493928 113.91618023 180.84895126
H 9 2 1 1.100938503850 119.16030858 1.94238470
---------------------------
INTERNAL COORDINATES (A.U.)
---------------------------
O 0 0 0 0.000000000000 0.00000000 0.00000000
C 1 0 0 2.607561351938 0.00000000 0.00000000
C 2 1 0 2.659575541081 121.51489806 0.00000000
C 3 2 1 2.651795039732 120.41512144 178.62303875
C 4 3 2 2.640961281734 120.14485844 358.98133695
C 5 4 3 2.662036096896 119.55025932 0.23207070
C 6 5 4 2.807393658629 120.11875748 180.08745631
O 7 6 5 2.305172609170 124.61376500 358.94900649
C 2 1 3 2.648549552820 118.91602205 177.66829098
H 1 2 3 1.844667620651 107.44559506 44.16584973
H 3 2 1 2.080786976326 118.91123549 359.16566943
H 4 3 2 2.078362518867 119.67854528 179.73996652
H 5 4 3 2.077489156515 122.45765144 180.45130754
H 7 6 5 2.135465164040 113.91618023 180.84895126
H 9 2 1 2.080472262566 119.16030858 1.94238470
************************************************************
* 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 ... 15
Number of basis functions ... 156
Number of shells ... 72
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 ... 507
# of shells in Aux-J ... 165
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 = 72
=> 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 ... 2628
Shell pairs after pre-screening ... 2434
Total number of primitive shell pairs ... 9726
Primitive shell pairs kept ... 6558
la=0 lb=0: 720 shell pairs
la=1 lb=0: 874 shell pairs
la=1 lb=1: 282 shell pairs
la=2 lb=0: 317 shell pairs
la=2 lb=1: 200 shell pairs
la=2 lb=2: 41 shell pairs
Checking whether 4 symmetric matrices of dimension 156 fit in memory
:Max Core in MB = 4096.00
MB in use = 6.68
MB left = 4089.32
MB needed = 0.37
Data fit in memory = YES
Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.0 sec)
Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 396.715799209125 Eh
Diagonalization of the overlap matrix:
Smallest eigenvalue ... 2.763e-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 ... 73637
Total number of batches ... 1158
Average number of points per batch ... 63
Average number of grid points per atom ... 4909
Grids setup in 0.3 sec
Initializing property integral containers ... done ( 0.0 sec)
SHARK setup successfully completed in 0.4 seconds
Maximum memory used throughout the entire STARTUP-calculation: 19.9 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: 9.3 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 -419.9895285433236154 0.00e+00 9.61e-04 1.22e-02 2.33e-02 0.700 0.1
2 -419.9902676565732804 -7.39e-04 8.76e-04 1.08e-02 1.70e-02 0.700 0.1
***Turning on AO-DIIS***
3 -419.9908200308391883 -5.52e-04 6.65e-04 7.84e-03 1.22e-02 0.700 0.1
4 -419.9912051441106655 -3.85e-04 1.62e-03 1.86e-02 8.60e-03 0.000 0.1
*** Initializing SOSCF ***
---------------------------------------S-O-S-C-F--------------------------------------
Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec)
--------------------------------------------------------------------------------------
5 -419.9920972766615819 -8.92e-04 6.85e-05 4.23e-04 2.22e-04 0.1
*** Restarting incremental Fock matrix formation ***
6 -419.9920978210453200 -5.44e-07 6.21e-05 4.19e-04 5.96e-05 0.1
7 -419.9920976307064961 1.90e-07 4.08e-05 3.51e-04 1.46e-04 0.1
8 -419.9920980141025098 -3.83e-07 3.06e-05 2.79e-04 5.10e-05 0.1
9 -419.9920979214353451 9.27e-08 2.00e-05 1.76e-04 6.89e-05 0.1
10 -419.9920980509405695 -1.30e-07 7.44e-06 4.86e-05 6.53e-06 0.1
11 -419.9920980499361463 1.00e-09 3.27e-06 3.15e-05 1.09e-05 0.1
**** Energy Check signals convergence ****
*****************************************************
* SUCCESS *
* SCF CONVERGED AFTER 11 CYCLES *
*****************************************************
**** ENERGY FILE WAS UPDATED (orca.en.tmp) ****
----------------
TOTAL SCF ENERGY
----------------
Total Energy : -419.99209805566790 Eh -11428.56601 eV
Components:
Nuclear Repulsion : 396.71579920912535 Eh 10795.18571 eV
Electronic Energy : -816.70789726479325 Eh -22223.75172 eV
One Electron Energy: -1356.70907230220155 Eh -36917.93073 eV
Two Electron Energy: 540.00117503740830 Eh 14694.17901 eV
Virial components:
Potential Energy : -836.04876774977060 Eh -22750.04356 eV
Kinetic Energy : 416.05666969410271 Eh 11321.47756 eV
Virial Ratio : 2.00945887579319
DFT components:
N(Alpha) : 31.999998407955 electrons
N(Beta) : 31.999998407955 electrons
N(Total) : 63.999996815909 electrons
E(X) : -54.611016694529 Eh
E(C) : -2.144532281463 Eh
E(XC) : -56.755548975991 Eh
---------------
SCF CONVERGENCE
---------------
Last Energy change ... -1.0044e-09 Tolerance : 1.0000e-08
Last MAX-Density change ... 3.1476e-05 Tolerance : 1.0000e-07
Last RMS-Density change ... 3.2664e-06 Tolerance : 5.0000e-09
Last DIIS Error ... 2.2230e-04 Tolerance : 5.0000e-07
Last Orbital Gradient ... 1.0870e-05 Tolerance : 1.0000e-05
Last Orbital Rotation ... 2.9324e-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: 9.5 MB
-------------------------------------------------------------------------------
DFT DISPERSION CORRECTION
DFTD4 V3.4.0
-------------------------------------------------------------------------------
------------------------- ----------------
Dispersion correction -0.015281548
------------------------- ----------------
------------------------- --------------------
FINAL SINGLE POINT ENERGY -420.007379603540
------------------------- --------------------
************************************************************
* 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 O : -0.000292623 -0.000249810 0.000056680
2 C : -0.000258261 -0.000143618 0.000043498
3 C : -0.000272905 0.000125727 -0.000024823
4 C : -0.000136262 0.000356824 -0.000091899
5 C : 0.000075323 0.000264512 -0.000072086
6 C : 0.000225323 -0.000018617 0.000002565
7 C : 0.000370492 -0.000119023 0.000026247
8 O : 0.000346061 0.000003719 -0.000009201
9 C : -0.000035759 -0.000243785 0.000070259
10 H : -0.000054360 -0.000053994 0.000014702
11 H : -0.000105654 0.000043784 -0.000005655
12 H : -0.000033237 0.000110259 -0.000028877
13 H : 0.000064268 0.000092987 -0.000026286
14 H : 0.000107075 -0.000040477 0.000008904
15 H : 0.000000519 -0.000128489 0.000035974
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 ... 0.0010163812
RMS gradient ... 0.0001515132
MAX gradient ... 0.0003704917
------------------
CARTESIAN GRADIENT
------------------
1 O : -0.007402856 -0.001375270 0.006560989
2 C : 0.007334668 0.004510262 -0.002897958
3 C : 0.001520556 -0.000318558 0.001924161
4 C : -0.001023328 -0.000528824 0.000102516
5 C : -0.001487461 -0.001400229 0.000322896
6 C : -0.000295529 0.000078344 -0.001308397
7 C : -0.000242396 -0.001332800 0.004294358
8 O : 0.000358360 0.000613223 -0.001605877
9 C : -0.000802389 0.001914267 -0.002398298
10 H : 0.001991994 -0.001891000 -0.004040640
11 H : 0.000367870 -0.000543912 0.000218266
12 H : 0.000443820 -0.000451339 0.000154756
13 H : 0.000067051 -0.000721979 0.000219566
14 H : -0.000789826 0.001107664 -0.001566918
15 H : -0.000040534 0.000340152 0.000020581
Difference to translation invariance:
: -0.0000000000 -0.0000000000 0.0000000000
Difference to rotation invariance:
: -0.0000693159 0.0000726564 0.0000716349
Norm of the Cartesian gradient ... 0.0160936693
RMS gradient ... 0.0023991026
MAX gradient ... 0.0074028562
-------
TIMINGS
-------
Total SCF gradient time .... 0.465 sec
Densities .... 0.000 sec ( 0.1%)
One electron gradient .... 0.020 sec ( 4.4%)
RI-J Coulomb gradient .... 0.135 sec ( 29.1%)
XC gradient .... 0.275 sec ( 59.1%)
Maximum memory used throughout the entire SCFGRAD-calculation: 29.0 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 .... 15
Number of internal coordinates .... 67
Current Energy .... -420.007379604 Eh
Current gradient norm .... 0.016093669 Eh/bohr
Maximum allowed component of the step .... 0.300
Current trust radius .... 0.133
Updating the Hessian (BFGS) .... done
Forming the augmented Hessian .... done
Diagonalizing the augmented Hessian .... done
Last element of RFO vector .... 0.967678586
Lowest eigenvalues of augmented Hessian:
-0.001461129 0.015274611 0.016202680 0.025138948 0.028493011
Length of the computed step .... 0.260610028
Warning: the length of the step is outside the trust region - taking restricted step instead
The input lambda is .... 0.013277
iter: 5 x= 0.006764 g= 247.251122 f(x)= 0.611218
iter: 10 x= -0.017215 g= 1.499130 f(x)= 0.005142
iter: 15 x= -0.017981 g= 0.997690 f(x)= 0.000000
The output lambda is .... -0.017981 (15 iterations)
The final length of the internal step .... 0.133333333
Converting the step to Cartesian space:
Initial RMS(Int)= 0.0162892592
Transforming coordinates:
Iter 0: RMS(Cart)= 0.0206569781 RMS(Int)= 0.0163055641
Iter 5: RMS(Cart)= 0.0000000750 RMS(Int)= 0.0000000654
done
Storing new coordinates .... done
The predicted energy change is .... -0.000606629
Previously predicted energy change .... -0.000719620
Actually observed energy change .... -0.001231601
Ratio of predicted to observed change .... 1.711459045
New trust radius .... 0.100000000
.--------------------.
----------------------|Geometry convergence|-------------------------
Item value Tolerance Converged
---------------------------------------------------------------------
Energy change -0.0012316006 0.0000050000 NO
RMS gradient 0.0013862651 0.0001000000 NO
MAX gradient 0.0065603766 0.0003000000 NO
RMS step 0.0162892592 0.0020000000 NO
MAX step 0.0943035939 0.0040000000 NO
-------------------------------------------------------------------------
........................................................
Max(Bonds) 0.0046 Max(Angles) 0.43
Max(Dihed) 5.40 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,O 0) 1.3799 0.006560 -0.0046 1.3753
2. B(C 2,C 1) 1.4074 -0.002380 0.0010 1.4084
3. B(C 3,C 2) 1.4033 -0.001946 0.0007 1.4040
4. B(C 4,C 3) 1.3975 -0.001078 0.0003 1.3978
5. B(C 5,C 4) 1.4087 -0.002022 0.0007 1.4094
6. B(C 6,C 5) 1.4856 -0.000688 0.0002 1.4858
7. B(O 7,C 6) 1.2198 0.000959 -0.0001 1.2197
8. B(C 8,C 5) 1.4051 -0.002068 0.0006 1.4057
9. B(C 8,C 1) 1.4016 -0.002300 0.0011 1.4026
10. B(H 9,O 0) 0.9762 0.001084 -0.0004 0.9757
11. B(H 10,C 2) 1.1011 -0.000501 0.0004 1.1015
12. B(H 11,C 3) 1.0998 -0.000574 0.0003 1.1001
13. B(H 12,C 4) 1.0994 -0.000458 0.0002 1.0995
14. B(H 13,C 6) 1.1300 -0.001556 0.0008 1.1309
15. B(H 14,C 8) 1.1009 -0.000324 0.0001 1.1011
16. A(C 1,O 0,H 9) 107.45 -0.002576 0.43 107.87
17. A(O 0,C 1,C 8) 118.92 0.001614 -0.25 118.67
18. A(C 2,C 1,C 8) 119.53 0.000263 -0.02 119.51
19. A(O 0,C 1,C 2) 121.51 -0.001876 0.27 121.78
20. A(C 1,C 2,C 3) 120.42 0.000202 -0.01 120.40
21. A(C 3,C 2,H 10) 120.67 0.000386 -0.07 120.60
22. A(C 1,C 2,H 10) 118.91 -0.000588 0.09 119.00
23. A(C 2,C 3,H 11) 119.68 0.000672 -0.08 119.60
24. A(C 2,C 3,C 4) 120.14 -0.000705 0.05 120.19
25. A(C 4,C 3,H 11) 120.17 0.000033 0.03 120.21
26. A(C 5,C 4,H 12) 117.99 -0.000879 0.11 118.10
27. A(C 3,C 4,C 5) 119.55 0.000503 -0.04 119.51
28. A(C 3,C 4,H 12) 122.46 0.000376 -0.07 122.38
29. A(C 4,C 5,C 6) 120.12 0.000353 -0.03 120.09
30. A(C 4,C 5,C 8) 120.38 -0.000431 0.04 120.42
31. A(C 6,C 5,C 8) 119.49 0.000078 -0.01 119.48
32. A(C 5,C 6,O 7) 124.61 -0.000473 0.02 124.64
33. A(O 7,C 6,H 13) 121.44 0.000801 -0.09 121.35
34. A(C 5,C 6,H 13) 113.92 -0.000402 0.10 114.01
35. A(C 5,C 8,H 14) 120.87 -0.000120 0.00 120.88
36. A(C 1,C 8,C 5) 119.97 0.000167 -0.01 119.95
37. A(C 1,C 8,H 14) 119.16 -0.000048 0.01 119.17
38. D(C 2,C 1,O 0,H 9) 44.17 0.003988 -5.40 38.76
39. D(C 8,C 1,O 0,H 9) -138.17 0.004032 -5.31 -143.48
40. D(C 3,C 2,C 1,C 8) 0.97 0.000060 -0.06 0.91
41. D(H 10,C 2,C 1,O 0) -0.83 0.000123 0.01 -0.83
42. D(C 3,C 2,C 1,O 0) 178.62 0.000134 0.03 178.65
43. D(H 10,C 2,C 1,C 8) -178.49 0.000049 -0.08 -178.57
44. D(C 4,C 3,C 2,C 1) -1.02 -0.000016 0.02 -1.00
45. D(H 11,C 3,C 2,H 10) -0.81 0.000023 0.00 -0.81
46. D(H 11,C 3,C 2,C 1) 179.74 0.000017 -0.02 179.72
47. D(C 4,C 3,C 2,H 10) 178.43 -0.000010 0.04 178.47
48. D(H 12,C 4,C 3,C 2) -179.55 0.000045 -0.02 -179.57
49. D(H 12,C 4,C 3,H 11) -0.31 0.000016 0.01 -0.30
50. D(C 5,C 4,C 3,H 11) 179.47 -0.000064 0.07 179.53
51. D(C 5,C 4,C 3,C 2) 0.23 -0.000036 0.03 0.26
52. D(C 6,C 5,C 4,C 3) -179.91 0.000118 -0.06 -179.97
53. D(C 8,C 5,C 4,H 12) -179.61 -0.000028 0.03 -179.59
54. D(C 8,C 5,C 4,C 3) 0.60 0.000046 -0.03 0.57
55. D(C 6,C 5,C 4,H 12) -0.12 0.000043 -0.01 -0.13
56. D(H 13,C 6,C 5,C 8) 0.34 0.001267 -0.22 0.12
57. D(H 13,C 6,C 5,C 4) -179.15 0.001199 -0.19 -179.34
58. D(O 7,C 6,C 5,C 8) 178.44 -0.001268 0.24 178.69
59. D(O 7,C 6,C 5,C 4) -1.05 -0.001336 0.28 -0.77
60. D(H 14,C 8,C 5,C 6) 0.07 -0.000029 -0.03 0.04
61. D(H 14,C 8,C 5,C 4) 179.56 0.000043 -0.06 179.50
62. D(C 1,C 8,C 5,C 6) 179.86 -0.000083 0.01 179.88
63. D(C 1,C 8,C 5,C 4) -0.64 -0.000011 -0.02 -0.66
64. D(H 14,C 8,C 1,C 2) 179.66 -0.000091 0.11 179.77
65. D(H 14,C 8,C 1,O 0) 1.94 -0.000082 0.02 1.96
66. D(C 5,C 8,C 1,C 2) -0.14 -0.000038 0.06 -0.08
67. D(C 5,C 8,C 1,O 0) -177.85 -0.000029 -0.03 -177.88
----------------------------------------------------------------------------
Geometry step timings:
Preparation and reading OPT file: 0.000 s ( 1.005 %)
Internal coordinates : 0.000 s ( 1.234 %)
B/P matrices and projection : 0.001 s (28.405 %)
Hessian update/contruction : 0.000 s ( 8.821 %)
Making the step : 0.001 s (19.264 %)
Converting the step to Cartesian: 0.000 s ( 0.891 %)
Storing new data : 0.000 s ( 0.526 %)
Checking convergence : 0.000 s ( 0.548 %)
Final printing : 0.002 s (39.260 %)
Total time : 0.004 s
Time for energy+gradient : 4.208 s
Time for complete geometry iter : 4.810 s
*************************************************************
* GEOMETRY OPTIMIZATION CYCLE 12 *
*************************************************************
---------------------------------
CARTESIAN COORDINATES (ANGSTROEM)
---------------------------------
O -2.233299 -1.634078 0.533199
C -1.279015 -0.690979 0.231095
C -1.624224 0.632509 -0.104719
C -0.624844 1.579241 -0.380488
C 0.723924 1.220376 -0.303385
C 1.072257 -0.099398 0.047591
C 2.501929 -0.494611 0.133933
O 3.441567 0.248919 -0.093925
C 0.073672 -1.054049 0.307278
H -2.990551 -1.496616 -0.066545
H -2.688499 0.914534 -0.138893
H -0.909492 2.608179 -0.645907
H 1.535687 1.934086 -0.505039
H 2.663594 -1.578844 0.411774
H 0.337294 -2.089268 0.574031
----------------------------
CARTESIAN COORDINATES (A.U.)
----------------------------
NO LB ZA FRAG MASS X Y Z
0 O 8.0000 0 15.999 -4.220323 -3.087960 1.007601
1 C 6.0000 0 12.011 -2.416988 -1.305760 0.436707
2 C 6.0000 0 12.011 -3.069338 1.195269 -0.197891
3 C 6.0000 0 12.011 -1.180785 2.984332 -0.719018
4 C 6.0000 0 12.011 1.368018 2.306176 -0.573314
5 C 6.0000 0 12.011 2.026272 -0.187835 0.089934
6 C 6.0000 0 12.011 4.727961 -0.934680 0.253097
7 O 8.0000 0 15.999 6.503619 0.470388 -0.177493
8 C 6.0000 0 12.011 0.139220 -1.991865 0.580671
9 H 1.0000 0 1.008 -5.651323 -2.828194 -0.125753
10 H 1.0000 0 1.008 -5.080528 1.728218 -0.262469
11 H 1.0000 0 1.008 -1.718690 4.928745 -1.220586
12 H 1.0000 0 1.008 2.902029 3.654893 -0.954385
13 H 1.0000 0 1.008 5.033464 -2.983583 0.778139
14 H 1.0000 0 1.008 0.637394 -3.948144 1.084761
--------------------------------
INTERNAL COORDINATES (ANGSTROEM)
--------------------------------
O 0 0 0 0.000000000000 0.00000000 0.00000000
C 1 0 0 1.375267749516 0.00000000 0.00000000
C 2 1 0 1.408389095116 121.78388598 0.00000000
C 3 2 1 1.403961447061 120.40025058 178.64556702
C 4 3 2 1.397821389236 120.19152107 358.99781502
C 5 4 3 1.409369617697 119.51354170 0.26147607
C 6 5 4 1.485803392501 120.09089256 180.02644195
O 7 6 5 1.219702642877 124.62991343 359.22567869
C 2 1 3 1.402635480032 118.66850759 177.75862642
H 1 2 3 0.975715664669 107.87198789 38.76331071
H 3 2 1 1.101539254441 118.99990806 359.17055311
H 4 3 2 1.100084434462 119.59876055 179.72162763
H 5 4 3 1.099548753696 122.38481232 180.42635897
H 7 6 5 1.130880590081 114.00725363 180.65638967
H 9 2 1 1.101058948647 119.17172011 1.95831219
---------------------------
INTERNAL COORDINATES (A.U.)
---------------------------
O 0 0 0 0.000000000000 0.00000000 0.00000000
C 1 0 0 2.598879407399 0.00000000 0.00000000
C 2 1 0 2.661469679770 121.78388598 0.00000000
C 3 2 1 2.653102637530 120.40025058 178.64556702
C 4 3 2 2.641499609793 120.19152107 358.99781502
C 5 4 3 2.663322598916 119.51354170 0.26147607
C 6 5 4 2.807761500678 120.09089256 180.02644195
O 7 6 5 2.304903959857 124.62991343 359.22567869
C 2 1 3 2.650596922982 118.66850759 177.75862642
H 1 2 3 1.843835390801 107.87198789 38.76331071
H 3 2 1 2.081607516657 118.99990806 359.17055311
H 4 3 2 2.078858305322 119.59876055 179.72162763
H 5 4 3 2.077846015380 122.38481232 180.42635897
H 7 6 5 2.137054605420 114.00725363 180.65638967
H 9 2 1 2.080699870246 119.17172011 1.95831219
************************************************************
* 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 ... 15
Number of basis functions ... 156
Number of shells ... 72
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 ... 507
# of shells in Aux-J ... 165
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 = 72
=> 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 ... 2628
Shell pairs after pre-screening ... 2434
Total number of primitive shell pairs ... 9726
Primitive shell pairs kept ... 6557
la=0 lb=0: 720 shell pairs
la=1 lb=0: 874 shell pairs
la=1 lb=1: 282 shell pairs
la=2 lb=0: 317 shell pairs
la=2 lb=1: 200 shell pairs
la=2 lb=2: 41 shell pairs
Checking whether 4 symmetric matrices of dimension 156 fit in memory
:Max Core in MB = 4096.00
MB in use = 6.68
MB left = 4089.32
MB needed = 0.37
Data fit in memory = YES
Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.0 sec)
Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 396.720450999064 Eh
Diagonalization of the overlap matrix:
Smallest eigenvalue ... 2.778e-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 ... 0.001 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 ... 73642
Total number of batches ... 1158
Average number of points per batch ... 63
Average number of grid points per atom ... 4909
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: 19.9 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: 9.3 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 -419.9918001106622114 0.00e+00 6.54e-04 7.78e-03 1.55e-02 0.700 0.1
2 -419.9921359066363493 -3.36e-04 5.93e-04 7.00e-03 1.14e-02 0.700 0.1
***Turning on AO-DIIS***
3 -419.9923871072885504 -2.51e-04 4.48e-04 5.10e-03 8.20e-03 0.700 0.1
4 -419.9925624122689669 -1.75e-04 1.09e-03 1.21e-02 5.78e-03 0.000 0.1
*** Initializing SOSCF ***
---------------------------------------S-O-S-C-F--------------------------------------
Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec)
--------------------------------------------------------------------------------------
5 -419.9929680643593883 -4.06e-04 4.17e-05 3.08e-04 1.51e-04 0.1
*** Restarting incremental Fock matrix formation ***
6 -419.9929682848866150 -2.21e-07 4.66e-05 4.66e-04 4.35e-05 0.1
7 -419.9929681358768221 1.49e-07 2.99e-05 3.57e-04 1.62e-04 0.1
8 -419.9929683670238774 -2.31e-07 1.52e-05 1.10e-04 1.47e-05 0.1
9 -419.9929683648842911 2.14e-09 6.42e-06 6.77e-05 2.23e-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 : -419.99296837579379 Eh -11428.58969 eV
Components:
Nuclear Repulsion : 396.72045099906404 Eh 10795.31229 eV
Electronic Energy : -816.71341937485784 Eh -22223.90198 eV
One Electron Energy: -1356.71205773373708 Eh -36918.01197 eV
Two Electron Energy: 539.99863835887925 Eh 14694.10998 eV
Virial components:
Potential Energy : -836.04217719496614 Eh -22749.86422 eV
Kinetic Energy : 416.04920881917241 Eh 11321.27453 eV
Virial Ratio : 2.00947906995861
DFT components:
N(Alpha) : 31.999995219051 electrons
N(Beta) : 31.999995219051 electrons
N(Total) : 63.999990438101 electrons
E(X) : -54.609647801977 Eh
E(C) : -2.144519059430 Eh
E(XC) : -56.754166861407 Eh
---------------
SCF CONVERGENCE
---------------
Last Energy change ... -2.1396e-09 Tolerance : 1.0000e-08
Last MAX-Density change ... 6.7654e-05 Tolerance : 1.0000e-07
Last RMS-Density change ... 6.4244e-06 Tolerance : 5.0000e-09
Last DIIS Error ... 1.5118e-04 Tolerance : 5.0000e-07
Last Orbital Gradient ... 2.2312e-05 Tolerance : 1.0000e-05
Last Orbital Rotation ... 5.7805e-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: 9.5 MB
-------------------------------------------------------------------------------
DFT DISPERSION CORRECTION
DFTD4 V3.4.0
-------------------------------------------------------------------------------
------------------------- ----------------
Dispersion correction -0.015279327
------------------------- ----------------
------------------------- --------------------
FINAL SINGLE POINT ENERGY -420.008247702975
------------------------- --------------------
************************************************************
* 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 ( 0.4 sec)
Dispersion correction ... done ( 0.0 sec)
-------------------
DISPERSION GRADIENT
-------------------
1 O : -0.000292474 -0.000250182 0.000057568
2 C : -0.000258001 -0.000144672 0.000042346
3 C : -0.000273671 0.000124845 -0.000025697
4 C : -0.000136497 0.000357023 -0.000091726
5 C : 0.000075418 0.000265232 -0.000071390
6 C : 0.000225636 -0.000018195 0.000002917
7 C : 0.000370681 -0.000118311 0.000026913
8 O : 0.000345973 0.000004542 -0.000007667
9 C : -0.000035520 -0.000244875 0.000068956
10 H : -0.000053872 -0.000054002 0.000014198
11 H : -0.000105690 0.000043812 -0.000006249
12 H : -0.000033323 0.000110213 -0.000028723
13 H : 0.000063981 0.000093312 -0.000025856
14 H : 0.000107045 -0.000040123 0.000009162
15 H : 0.000000314 -0.000128621 0.000035249
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 ... 0.0010170020
RMS gradient ... 0.0001516057
MAX gradient ... 0.0003706808
------------------
CARTESIAN GRADIENT
------------------
1 O : -0.006045464 -0.000396480 0.005867007
2 C : 0.006006796 0.003263528 -0.002488866
3 C : 0.000949204 -0.000089640 0.001823725
4 C : -0.000775710 -0.000140596 -0.000030836
5 C : -0.001210125 -0.001261268 0.000300630
6 C : 0.000189974 0.000264792 -0.001000381
7 C : -0.000308108 -0.001021183 0.003259856
8 O : 0.000292235 0.000470277 -0.001220245
9 C : -0.000987069 0.001147926 -0.002073747
10 H : 0.001743031 -0.001957848 -0.003776164
11 H : 0.000218535 -0.000489723 0.000245258
12 H : 0.000334283 -0.000301673 0.000111076
13 H : 0.000092584 -0.000490877 0.000144490
14 H : -0.000481850 0.000788251 -0.001174813
15 H : -0.000018317 0.000214515 0.000013010
Difference to translation invariance:
: 0.0000000000 0.0000000000 -0.0000000000
Difference to rotation invariance:
: -0.0000291490 0.0000585492 0.0000252311
Norm of the Cartesian gradient ... 0.0133251600
RMS gradient ... 0.0019863976
MAX gradient ... 0.0060454638
-------
TIMINGS
-------
Total SCF gradient time .... 0.555 sec
Densities .... 0.000 sec ( 0.1%)
One electron gradient .... 0.021 sec ( 3.7%)
RI-J Coulomb gradient .... 0.141 sec ( 25.4%)
XC gradient .... 0.359 sec ( 64.6%)
Maximum memory used throughout the entire SCFGRAD-calculation: 29.0 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 .... 15
Number of internal coordinates .... 67
Current Energy .... -420.008247703 Eh
Current gradient norm .... 0.013325160 Eh/bohr
Maximum allowed component of the step .... 0.300
Current trust radius .... 0.100
Updating the Hessian (BFGS) .... done
Forming the augmented Hessian .... done
Diagonalizing the augmented Hessian .... done
Last element of RFO vector .... 0.760113800
Lowest eigenvalues of augmented Hessian:
-0.005143574 0.006570376 0.016201378 0.025134690 0.028350292
Length of the computed step .... 0.854858804
Warning: the length of the step is outside the trust region - taking restricted step instead
The input lambda is .... 0.000635
iter: 5 x= -0.005930 g= 519.191158 f(x)= 1.303368
iter: 10 x= -0.044630 g= 1.614187 f(x)= 0.018648
iter: 15 x= -0.058122 g= 0.320732 f(x)= 0.000000
The output lambda is .... -0.058122 (16 iterations)
The final length of the internal step .... 0.100000000
Converting the step to Cartesian space:
Initial RMS(Int)= 0.0122169444
Transforming coordinates:
Iter 0: RMS(Cart)= 0.0153693315 RMS(Int)= 0.7675767723
Iter 5: RMS(Cart)= 0.0000000134 RMS(Int)= 0.0000000114
done
Storing new coordinates .... done
The predicted energy change is .... -0.000646993
Previously predicted energy change .... -0.000606629
Actually observed energy change .... -0.000868099
Ratio of predicted to observed change .... 1.431022263
New trust radius .... 0.100000000
.--------------------.
----------------------|Geometry convergence|-------------------------
Item value Tolerance Converged
---------------------------------------------------------------------
Energy change -0.0008680994 0.0000050000 NO
RMS gradient 0.0011276118 0.0001000000 NO
MAX gradient 0.0050584446 0.0003000000 NO
RMS step 0.0122169444 0.0020000000 NO
MAX step 0.0685608490 0.0040000000 NO
-------------------------------------------------------------------------
........................................................
Max(Bonds) 0.0075 Max(Angles) 0.68
Max(Dihed) 3.93 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,O 0) 1.3753 0.005058 -0.0075 1.3677
2. B(C 2,C 1) 1.4084 -0.001692 0.0019 1.4103
3. B(C 3,C 2) 1.4040 -0.001315 0.0014 1.4053
4. B(C 4,C 3) 1.3978 -0.000653 0.0005 1.3983
5. B(C 5,C 4) 1.4094 -0.001436 0.0014 1.4108
6. B(C 6,C 5) 1.4858 -0.000492 0.0005 1.4863
7. B(O 7,C 6) 1.2197 0.000739 -0.0004 1.2193
8. B(C 8,C 5) 1.4057 -0.001233 0.0011 1.4068
9. B(C 8,C 1) 1.4026 -0.001816 0.0023 1.4049
10. B(H 9,O 0) 0.9757 0.000694 -0.0008 0.9749
11. B(H 10,C 2) 1.1015 -0.000344 0.0006 1.1021
12. B(H 11,C 3) 1.1001 -0.000395 0.0006 1.1006
13. B(H 12,C 4) 1.0995 -0.000277 0.0003 1.0999
14. B(H 13,C 6) 1.1309 -0.001113 0.0018 1.1327
15. B(H 14,C 8) 1.1011 -0.000203 0.0002 1.1013
16. A(C 1,O 0,H 9) 107.87 -0.001763 0.68 108.55
17. A(O 0,C 1,C 8) 118.67 0.001296 -0.29 118.38
18. A(C 2,C 1,C 8) 119.51 0.000378 -0.09 119.42
19. A(O 0,C 1,C 2) 121.78 -0.001675 0.37 122.16
20. A(C 1,C 2,C 3) 120.40 0.000109 -0.01 120.39
21. A(C 3,C 2,H 10) 120.60 0.000427 -0.10 120.49
22. A(C 1,C 2,H 10) 119.00 -0.000536 0.12 119.12
23. A(C 2,C 3,H 11) 119.60 0.000577 -0.15 119.45
24. A(C 2,C 3,C 4) 120.19 -0.000655 0.12 120.31
25. A(C 4,C 3,H 11) 120.21 0.000077 0.03 120.23
26. A(C 5,C 4,H 12) 118.10 -0.000733 0.21 118.31
27. A(C 3,C 4,C 5) 119.51 0.000550 -0.11 119.41
28. A(C 3,C 4,H 12) 122.38 0.000183 -0.10 122.28
29. A(C 4,C 5,C 6) 120.09 0.000287 -0.06 120.04
30. A(C 4,C 5,C 8) 120.42 -0.000443 0.08 120.50
31. A(C 6,C 5,C 8) 119.48 0.000156 -0.02 119.46
32. A(C 5,C 6,O 7) 124.63 -0.000414 0.07 124.70
33. A(O 7,C 6,H 13) 121.35 0.000524 -0.14 121.20
34. A(C 5,C 6,H 13) 114.01 -0.000153 0.09 114.10
35. A(C 5,C 8,H 14) 120.88 -0.000061 -0.01 120.87
36. A(C 1,C 8,C 5) 119.95 0.000059 0.01 119.96
37. A(C 1,C 8,H 14) 119.17 0.000001 -0.00 119.17
38. D(C 2,C 1,O 0,H 9) 38.76 0.003904 -3.93 34.84
39. D(C 8,C 1,O 0,H 9) -143.48 0.003895 -3.86 -147.34
40. D(C 3,C 2,C 1,C 8) 0.91 0.000073 -0.09 0.81
41. D(H 10,C 2,C 1,O 0) -0.83 0.000091 -0.05 -0.88
42. D(C 3,C 2,C 1,O 0) 178.65 0.000083 -0.02 178.62
43. D(H 10,C 2,C 1,C 8) -178.57 0.000081 -0.12 -178.69
44. D(C 4,C 3,C 2,C 1) -1.00 -0.000033 0.06 -0.95
45. D(H 11,C 3,C 2,H 10) -0.81 -0.000003 0.03 -0.78
46. D(H 11,C 3,C 2,C 1) 179.72 0.000010 0.00 179.72
47. D(C 4,C 3,C 2,H 10) 178.46 -0.000046 0.09 178.55
48. D(H 12,C 4,C 3,C 2) -179.57 0.000042 -0.04 -179.61
49. D(H 12,C 4,C 3,H 11) -0.30 0.000002 0.02 -0.28
50. D(C 5,C 4,C 3,H 11) 179.53 -0.000066 0.07 179.60
51. D(C 5,C 4,C 3,C 2) 0.26 -0.000027 0.02 0.28
52. D(C 6,C 5,C 4,C 3) -179.97 0.000098 -0.06 -180.04
53. D(C 8,C 5,C 4,H 12) -179.59 -0.000015 0.00 -179.59
54. D(C 8,C 5,C 4,C 3) 0.57 0.000050 -0.05 0.52
55. D(C 6,C 5,C 4,H 12) -0.13 0.000034 -0.01 -0.14
56. D(H 13,C 6,C 5,C 8) 0.12 0.000951 -0.40 -0.28
57. D(H 13,C 6,C 5,C 4) -179.34 0.000906 -0.38 -179.73
58. D(O 7,C 6,C 5,C 8) 178.69 -0.000968 0.44 179.12
59. D(O 7,C 6,C 5,C 4) -0.77 -0.001013 0.45 -0.33
60. D(H 14,C 8,C 5,C 6) 0.04 -0.000021 -0.00 0.04
61. D(H 14,C 8,C 5,C 4) 179.50 0.000028 -0.01 179.48
62. D(C 1,C 8,C 5,C 6) 179.88 -0.000066 0.03 179.90
63. D(C 1,C 8,C 5,C 4) -0.66 -0.000017 0.01 -0.65
64. D(H 14,C 8,C 1,C 2) 179.77 -0.000085 0.08 179.85
65. D(H 14,C 8,C 1,O 0) 1.96 -0.000027 0.01 1.97
66. D(C 5,C 8,C 1,C 2) -0.08 -0.000040 0.06 -0.02
67. D(C 5,C 8,C 1,O 0) -177.89 0.000017 -0.01 -177.90
----------------------------------------------------------------------------
Geometry step timings:
Preparation and reading OPT file: 0.000 s ( 0.314 %)
Internal coordinates : 0.000 s ( 0.376 %)
B/P matrices and projection : 0.000 s ( 7.504 %)
Hessian update/contruction : 0.000 s ( 3.533 %)
Making the step : 0.001 s (12.166 %)
Converting the step to Cartesian: 0.000 s ( 0.815 %)
Storing new data : 0.000 s ( 0.460 %)
Checking convergence : 0.000 s ( 0.523 %)
Final printing : 0.004 s (74.310 %)
Total time : 0.005 s
Time for energy+gradient : 4.128 s
Time for complete geometry iter : 4.715 s
*************************************************************
* GEOMETRY OPTIMIZATION CYCLE 13 *
*************************************************************
---------------------------------
CARTESIAN COORDINATES (ANGSTROEM)
---------------------------------
O -2.223293 -1.641256 0.520780
C -1.280216 -0.696266 0.223656
C -1.625487 0.629503 -0.110942
C -0.624517 1.578081 -0.381565
C 0.725345 1.221785 -0.302481
C 1.073552 -0.100278 0.045736
C 2.503974 -0.494390 0.133094
O 3.443850 0.251521 -0.083356
C 0.075157 -1.057890 0.301279
H -3.010511 -1.477818 -0.030592
H -2.689816 0.913136 -0.149098
H -0.911502 2.607305 -0.645652
H 1.534906 1.939279 -0.501309
H 2.668467 -1.578971 0.415168
H 0.340093 -2.093740 0.565282
----------------------------
CARTESIAN COORDINATES (A.U.)
----------------------------
NO LB ZA FRAG MASS X Y Z
0 O 8.0000 0 15.999 -4.201416 -3.101525 0.984132
1 C 6.0000 0 12.011 -2.419257 -1.315752 0.422648
2 C 6.0000 0 12.011 -3.071725 1.189589 -0.209649
3 C 6.0000 0 12.011 -1.180166 2.982141 -0.721054
4 C 6.0000 0 12.011 1.370704 2.308838 -0.571606
5 C 6.0000 0 12.011 2.028719 -0.189498 0.086428
6 C 6.0000 0 12.011 4.731825 -0.934262 0.251512
7 O 8.0000 0 15.999 6.507933 0.475306 -0.157521
8 C 6.0000 0 12.011 0.142027 -1.999123 0.569334
9 H 1.0000 0 1.008 -5.689041 -2.792672 -0.057810
10 H 1.0000 0 1.008 -5.083016 1.725577 -0.281754
11 H 1.0000 0 1.008 -1.722489 4.927092 -1.220105
12 H 1.0000 0 1.008 2.900552 3.664706 -0.947338
13 H 1.0000 0 1.008 5.042671 -2.983822 0.784555
14 H 1.0000 0 1.008 0.642682 -3.956595 1.068227
--------------------------------
INTERNAL COORDINATES (ANGSTROEM)
--------------------------------
O 0 0 0 0.000000000000 0.00000000 0.00000000
C 1 0 0 1.367729906598 0.00000000 0.00000000
C 2 1 0 1.410259376180 122.15782716 0.00000000
C 3 2 1 1.405339028552 120.38776549 178.61692521
C 4 3 2 1.398331218796 120.31122390 359.05322202
C 5 4 3 1.410798524184 119.40594642 0.27741071
C 6 5 4 1.486291850980 120.03512712 179.96316266
O 7 6 5 1.219262375109 124.69619728 359.67425933
C 2 1 3 1.404932072046 118.38247167 177.82736361
H 1 2 3 0.974902148356 108.54704769 34.83549701
H 3 2 1 1.102134287287 119.11570445 359.11500022
H 4 3 2 1.100638022623 119.45056411 179.72197486
H 5 4 3 1.099872304249 122.28255144 180.38970093
H 7 6 5 1.132668995895 114.09877473 180.27276947
H 9 2 1 1.101304718182 119.17124701 1.96603279
---------------------------
INTERNAL COORDINATES (A.U.)
---------------------------
O 0 0 0 0.000000000000 0.00000000 0.00000000
C 1 0 0 2.584634948644 0.00000000 0.00000000
C 2 1 0 2.665003998775 122.15782716 0.00000000
C 3 2 1 2.655705889275 120.38776549 178.61692521
C 4 3 2 2.642463048038 120.31122390 359.05322202
C 5 4 3 2.666022840848 119.40594642 0.27741071
C 6 5 4 2.808684553432 120.03512712 179.96316266
O 7 6 5 2.304071974349 124.69619728 359.67425933
C 2 1 3 2.654936852929 118.38247167 177.82736361
H 1 2 3 1.842298067764 108.54704769 34.83549701
H 3 2 1 2.082731965778 119.11570445 359.11500022
H 4 3 2 2.079904435339 119.45056411 179.72197486
H 5 4 3 2.078457437315 122.28255144 180.38970093
H 7 6 5 2.140434202625 114.09877473 180.27276947
H 9 2 1 2.081164307359 119.17124701 1.96603279
************************************************************
* 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 ... 15
Number of basis functions ... 156
Number of shells ... 72
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 ... 507
# of shells in Aux-J ... 165
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 = 72
=> 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 ... 2628
Shell pairs after pre-screening ... 2433
Total number of primitive shell pairs ... 9726
Primitive shell pairs kept ... 6553
la=0 lb=0: 720 shell pairs
la=1 lb=0: 873 shell pairs
la=1 lb=1: 282 shell pairs
la=2 lb=0: 317 shell pairs
la=2 lb=1: 200 shell pairs
la=2 lb=2: 41 shell pairs
Checking whether 4 symmetric matrices of dimension 156 fit in memory
:Max Core in MB = 4096.00
MB in use = 6.68
MB left = 4089.32
MB needed = 0.37
Data fit in memory = YES
Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.0 sec)
Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 396.669925337590 Eh
Diagonalization of the overlap matrix:
Smallest eigenvalue ... 2.807e-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 ... 73641
Total number of batches ... 1158
Average number of points per batch ... 63
Average number of grid points per atom ... 4909
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: 19.9 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: 9.3 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 -419.9929106016696778 0.00e+00 5.25e-04 6.54e-03 1.30e-02 0.700 0.1
2 -419.9931146151114945 -2.04e-04 4.73e-04 5.87e-03 9.64e-03 0.700 0.1
***Turning on AO-DIIS***
3 -419.9932673081652865 -1.53e-04 3.53e-04 4.27e-03 6.88e-03 0.700 0.1
4 -419.9933738498847333 -1.07e-04 8.64e-04 1.01e-02 4.88e-03 0.000 0.1
*** Initializing SOSCF ***
---------------------------------------S-O-S-C-F--------------------------------------
Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec)
--------------------------------------------------------------------------------------
5 -419.9936205115994881 -2.47e-04 3.43e-05 2.44e-04 1.34e-04 0.1
*** Restarting incremental Fock matrix formation ***
6 -419.9936206174749032 -1.06e-07 6.30e-05 7.04e-04 7.16e-05 0.1
7 -419.9936200729879374 5.44e-07 4.49e-05 5.71e-04 2.53e-04 0.1
8 -419.9936207296536850 -6.57e-07 1.66e-05 1.34e-04 1.76e-05 0.1
9 -419.9936206955273974 3.41e-08 1.08e-05 9.25e-05 3.82e-05 0.1
10 -419.9936207399454133 -4.44e-08 4.32e-06 3.04e-05 5.25e-06 0.1
11 -419.9936207358863385 4.06e-09 2.82e-06 2.34e-05 1.21e-05 0.1
**** Energy Check signals convergence ****
*****************************************************
* SUCCESS *
* SCF CONVERGED AFTER 11 CYCLES *
*****************************************************
**** ENERGY FILE WAS UPDATED (orca.en.tmp) ****
----------------
TOTAL SCF ENERGY
----------------
Total Energy : -419.99362073799864 Eh -11428.60744 eV
Components:
Nuclear Repulsion : 396.66992533758969 Eh 10793.93742 eV
Electronic Energy : -816.66354607558833 Eh -22222.54486 eV
One Electron Energy: -1356.60957756731818 Eh -36915.22334 eV
Two Electron Energy: 539.94603149172985 Eh 14692.67848 eV
Virial components:
Potential Energy : -836.03067636109120 Eh -22749.55127 eV
Kinetic Energy : 416.03705562309256 Eh 11320.94383 eV
Virial Ratio : 2.00951012670970
DFT components:
N(Alpha) : 31.999993048178 electrons
N(Beta) : 31.999993048178 electrons
N(Total) : 63.999986096356 electrons
E(X) : -54.607409927285 Eh
E(C) : -2.144448291591 Eh
E(XC) : -56.751858218876 Eh
---------------
SCF CONVERGENCE
---------------
Last Energy change ... -4.0591e-09 Tolerance : 1.0000e-08
Last MAX-Density change ... 2.3373e-05 Tolerance : 1.0000e-07
Last RMS-Density change ... 2.8242e-06 Tolerance : 5.0000e-09
Last DIIS Error ... 1.3394e-04 Tolerance : 5.0000e-07
Last Orbital Gradient ... 1.2096e-05 Tolerance : 1.0000e-05
Last Orbital Rotation ... 2.9774e-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: 9.6 MB
-------------------------------------------------------------------------------
DFT DISPERSION CORRECTION
DFTD4 V3.4.0
-------------------------------------------------------------------------------
------------------------- ----------------
Dispersion correction -0.015273342
------------------------- ----------------
------------------------- --------------------
FINAL SINGLE POINT ENERGY -420.008894079632
------------------------- --------------------
************************************************************
* 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 O : -0.000291769 -0.000251215 0.000058717
2 C : -0.000258104 -0.000145685 0.000041506
3 C : -0.000274422 0.000124506 -0.000026349
4 C : -0.000136488 0.000357450 -0.000091511
5 C : 0.000075991 0.000266362 -0.000071017
6 C : 0.000226204 -0.000017845 0.000002989
7 C : 0.000370723 -0.000118068 0.000027190
8 O : 0.000345862 0.000004822 -0.000006071
9 C : -0.000035793 -0.000246035 0.000067803
10 H : -0.000053731 -0.000053694 0.000013561
11 H : -0.000105696 0.000044042 -0.000006793
12 H : -0.000033327 0.000110125 -0.000028521
13 H : 0.000063591 0.000093685 -0.000025528
14 H : 0.000106940 -0.000039795 0.000009403
15 H : 0.000000020 -0.000128654 0.000034621
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 ... 0.0010180818
RMS gradient ... 0.0001517667
MAX gradient ... 0.0003707230
------------------
CARTESIAN GRADIENT
------------------
1 O : -0.003234959 0.002470162 0.004376690
2 C : 0.002320701 0.000100675 -0.001459632
3 C : -0.000051451 0.000417735 0.001645706
4 C : -0.000267551 0.000334876 -0.000171546
5 C : -0.000502653 -0.000543424 0.000137240
6 C : 0.000675737 0.000297209 -0.000458157
7 C : -0.000124638 -0.000103963 0.001333089
8 O : 0.000032515 0.000043705 -0.000496902
9 C : -0.000860116 -0.000361365 -0.001549935
10 H : 0.001774550 -0.002384318 -0.003230482
11 H : -0.000050187 -0.000297829 0.000226992
12 H : 0.000139716 -0.000008378 0.000026061
13 H : 0.000119915 -0.000090020 0.000025619
14 H : -0.000011701 0.000106345 -0.000445039
15 H : 0.000040124 0.000018591 0.000040296
Difference to translation invariance:
: -0.0000000000 -0.0000000000 0.0000000000
Difference to rotation invariance:
: -0.0000456217 0.0000430983 0.0000338217
Norm of the Cartesian gradient ... 0.0085243182
RMS gradient ... 0.0012707303
MAX gradient ... 0.0043766903
-------
TIMINGS
-------
Total SCF gradient time .... 0.418 sec
Densities .... 0.000 sec ( 0.1%)
One electron gradient .... 0.020 sec ( 4.9%)
RI-J Coulomb gradient .... 0.122 sec ( 29.1%)
XC gradient .... 0.244 sec ( 58.5%)
Maximum memory used throughout the entire SCFGRAD-calculation: 29.0 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 .... 15
Number of internal coordinates .... 67
Current Energy .... -420.008894080 Eh
Current gradient norm .... 0.008524318 Eh/bohr
Maximum allowed component of the step .... 0.300
Current trust radius .... 0.100
Updating the Hessian (BFGS) .... done
Forming the augmented Hessian .... done
Diagonalizing the augmented Hessian .... done
Last element of RFO vector .... 0.767219980
Lowest eigenvalues of augmented Hessian:
-0.004604146 0.006516842 0.016201558 0.025136335 0.028437735
Length of the computed step .... 0.835984554
Warning: the length of the step is outside the trust region - taking restricted step instead
The input lambda is .... 0.000944
iter: 5 x= -0.005613 g= 464.703049 f(x)= 1.164110
iter: 10 x= -0.042601 g= 1.524698 f(x)= 0.016048
iter: 15 x= -0.053111 g= 0.360685 f(x)= 0.000000
The output lambda is .... -0.053111 (16 iterations)
The final length of the internal step .... 0.100000000
Converting the step to Cartesian space:
Initial RMS(Int)= 0.0122169444
Transforming coordinates:
Iter 0: RMS(Cart)= 0.0150443717 RMS(Int)= 0.0122189092
Iter 5: RMS(Cart)= 0.0000000134 RMS(Int)= 0.0000000115
done
Storing new coordinates .... done
The predicted energy change is .... -0.000547869
Previously predicted energy change .... -0.000646993
Actually observed energy change .... -0.000646377
Ratio of predicted to observed change .... 0.999047066
New trust radius .... 0.150000000
.--------------------.
----------------------|Geometry convergence|-------------------------
Item value Tolerance Converged
---------------------------------------------------------------------
Energy change -0.0006463767 0.0000050000 NO
RMS gradient 0.0007200188 0.0001000000 NO
MAX gradient 0.0038535776 0.0003000000 NO
RMS step 0.0122169444 0.0020000000 NO
MAX step 0.0709848017 0.0040000000 NO
-------------------------------------------------------------------------
........................................................
Max(Bonds) 0.0029 Max(Angles) 0.29
Max(Dihed) 4.07 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,O 0) 1.3677 0.001196 -0.0029 1.3649
2. B(C 2,C 1) 1.4103 -0.000263 0.0005 1.4107
3. B(C 3,C 2) 1.4053 -0.000092 0.0001 1.4054
4. B(C 4,C 3) 1.3983 0.000078 -0.0002 1.3982
5. B(C 5,C 4) 1.4108 -0.000210 0.0003 1.4111
6. B(C 6,C 5) 1.4863 -0.000089 0.0001 1.4864
7. B(O 7,C 6) 1.2193 0.000139 -0.0001 1.2191
8. B(C 8,C 5) 1.4068 0.000168 -0.0003 1.4065
9. B(C 8,C 1) 1.4049 -0.000602 0.0009 1.4058
10. B(H 9,O 0) 0.9749 -0.000004 0.0001 0.9750
11. B(H 10,C 2) 1.1021 -0.000036 0.0002 1.1023
12. B(H 11,C 3) 1.1006 -0.000050 0.0001 1.1007
13. B(H 12,C 4) 1.0999 0.000025 -0.0001 1.0998
14. B(H 13,C 6) 1.1327 -0.000214 0.0004 1.1331
15. B(H 14,C 8) 1.1013 0.000002 -0.0001 1.1013
16. A(C 1,O 0,H 9) 108.55 -0.000539 0.14 108.68
17. A(O 0,C 1,C 8) 118.38 0.000552 -0.21 118.17
18. A(C 2,C 1,C 8) 119.42 0.000402 -0.08 119.35
19. A(O 0,C 1,C 2) 122.16 -0.000956 0.29 122.45
20. A(C 1,C 2,C 3) 120.39 -0.000043 0.01 120.39
21. A(C 3,C 2,H 10) 120.49 0.000383 -0.12 120.37
22. A(C 1,C 2,H 10) 119.12 -0.000340 0.12 119.24
23. A(C 2,C 3,H 11) 119.45 0.000325 -0.08 119.37
24. A(C 2,C 3,C 4) 120.31 -0.000376 0.08 120.39
25. A(C 4,C 3,H 11) 120.23 0.000051 -0.00 120.23
26. A(C 5,C 4,H 12) 118.31 -0.000362 0.09 118.40
27. A(C 3,C 4,C 5) 119.41 0.000410 -0.10 119.31
28. A(C 3,C 4,H 12) 122.28 -0.000049 0.01 122.29
29. A(C 4,C 5,C 6) 120.04 0.000111 -0.03 120.01
30. A(C 4,C 5,C 8) 120.50 -0.000277 0.07 120.57
31. A(C 6,C 5,C 8) 119.46 0.000166 -0.05 119.41
32. A(C 5,C 6,O 7) 124.70 -0.000185 0.03 124.73
33. A(O 7,C 6,H 13) 121.20 0.000063 -0.02 121.18
34. A(C 5,C 6,H 13) 114.10 0.000114 -0.02 114.08
35. A(C 5,C 8,H 14) 120.87 0.000017 0.00 120.87
36. A(C 1,C 8,C 5) 119.96 -0.000117 0.02 119.98
37. A(C 1,C 8,H 14) 119.17 0.000100 -0.02 119.16
38. D(C 2,C 1,O 0,H 9) 34.84 0.003854 -4.07 30.77
39. D(C 8,C 1,O 0,H 9) -147.34 0.003799 -3.97 -151.31
40. D(C 3,C 2,C 1,C 8) 0.81 0.000075 -0.06 0.75
41. D(H 10,C 2,C 1,O 0) -0.88 0.000054 -0.01 -0.89
42. D(C 3,C 2,C 1,O 0) 178.62 0.000022 0.03 178.65
43. D(H 10,C 2,C 1,C 8) -178.69 0.000106 -0.10 -178.79
44. D(C 4,C 3,C 2,C 1) -0.95 -0.000036 0.03 -0.92
45. D(H 11,C 3,C 2,H 10) -0.78 -0.000029 0.03 -0.75
46. D(H 11,C 3,C 2,C 1) 179.72 0.000007 -0.01 179.71
47. D(C 4,C 3,C 2,H 10) 178.55 -0.000071 0.07 178.62
48. D(H 12,C 4,C 3,C 2) -179.61 0.000028 -0.02 -179.63
49. D(H 12,C 4,C 3,H 11) -0.28 -0.000013 0.02 -0.27
50. D(C 5,C 4,C 3,H 11) 179.60 -0.000060 0.05 179.66
51. D(C 5,C 4,C 3,C 2) 0.28 -0.000019 0.02 0.29
52. D(C 6,C 5,C 4,C 3) 179.96 0.000057 -0.04 179.92
53. D(C 8,C 5,C 4,H 12) -179.59 -0.000007 0.01 -179.58
54. D(C 8,C 5,C 4,C 3) 0.52 0.000038 -0.03 0.49
55. D(C 6,C 5,C 4,H 12) -0.14 0.000013 -0.01 -0.15
56. D(H 13,C 6,C 5,C 8) -0.28 0.000404 -0.18 -0.45
57. D(H 13,C 6,C 5,C 4) -179.73 0.000387 -0.17 -179.89
58. D(O 7,C 6,C 5,C 8) 179.12 -0.000433 0.21 179.33
59. D(O 7,C 6,C 5,C 4) -0.33 -0.000450 0.22 -0.11
60. D(H 14,C 8,C 5,C 6) 0.03 -0.000001 -0.01 0.02
61. D(H 14,C 8,C 5,C 4) 179.48 0.000018 -0.02 179.46
62. D(C 1,C 8,C 5,C 6) 179.90 -0.000022 0.01 179.91
63. D(C 1,C 8,C 5,C 4) -0.65 -0.000002 -0.00 -0.65
64. D(H 14,C 8,C 1,C 2) 179.85 -0.000072 0.07 179.92
65. D(H 14,C 8,C 1,O 0) 1.97 0.000012 -0.04 1.93
66. D(C 5,C 8,C 1,C 2) -0.02 -0.000051 0.05 0.03
67. D(C 5,C 8,C 1,O 0) -177.90 0.000032 -0.06 -177.96
----------------------------------------------------------------------------
Geometry step timings:
Preparation and reading OPT file: 0.000 s ( 0.947 %)
Internal coordinates : 0.000 s ( 1.240 %)
B/P matrices and projection : 0.001 s (19.098 %)
Hessian update/contruction : 0.000 s ( 4.126 %)
Making the step : 0.001 s (14.634 %)
Converting the step to Cartesian: 0.000 s ( 0.924 %)
Storing new data : 0.000 s ( 0.541 %)
Checking convergence : 0.000 s ( 0.586 %)
Final printing : 0.003 s (57.880 %)
Total time : 0.004 s
Time for energy+gradient : 4.014 s
Time for complete geometry iter : 4.585 s
*************************************************************
* GEOMETRY OPTIMIZATION CYCLE 14 *
*************************************************************
---------------------------------
CARTESIAN COORDINATES (ANGSTROEM)
---------------------------------
O -2.215637 -1.650564 0.508173
C -1.279573 -0.701165 0.216152
C -1.625293 0.625362 -0.116962
C -0.624516 1.575678 -0.382584
C 0.725871 1.222537 -0.301172
C 1.074181 -0.100435 0.044593
C 2.504949 -0.493328 0.133978
O 3.444977 0.254395 -0.074788
C 0.077296 -1.060337 0.295591
H -3.027017 -1.454548 0.004375
H -2.689372 0.909988 -0.159093
H -0.913358 2.604748 -0.645511
H 1.534199 1.942175 -0.496627
H 2.669697 -1.578105 0.416724
H 0.343597 -2.096400 0.557153
----------------------------
CARTESIAN COORDINATES (A.U.)
----------------------------
NO LB ZA FRAG MASS X Y Z
0 O 8.0000 0 15.999 -4.186947 -3.119113 0.960307
1 C 6.0000 0 12.011 -2.418042 -1.325010 0.408468
2 C 6.0000 0 12.011 -3.071358 1.181763 -0.221025
3 C 6.0000 0 12.011 -1.180164 2.977599 -0.722979
4 C 6.0000 0 12.011 1.371697 2.310259 -0.569133
5 C 6.0000 0 12.011 2.029907 -0.189794 0.084268
6 C 6.0000 0 12.011 4.733668 -0.932255 0.253182
7 O 8.0000 0 15.999 6.510062 0.480736 -0.141328
8 C 6.0000 0 12.011 0.146068 -2.003747 0.558586
9 H 1.0000 0 1.008 -5.720233 -2.748698 0.008267
10 H 1.0000 0 1.008 -5.082177 1.719629 -0.300642
11 H 1.0000 0 1.008 -1.725996 4.922261 -1.219840
12 H 1.0000 0 1.008 2.899216 3.670178 -0.938490
13 H 1.0000 0 1.008 5.044995 -2.982186 0.787495
14 H 1.0000 0 1.008 0.649304 -3.961622 1.052867
--------------------------------
INTERNAL COORDINATES (ANGSTROEM)
--------------------------------
O 0 0 0 0.000000000000 0.00000000 0.00000000
C 1 0 0 1.364862326869 0.00000000 0.00000000
C 2 1 0 1.410730650272 122.44772040 0.00000000
C 3 2 1 1.405421616052 120.39380462 178.64949242
C 4 3 2 1.398170087565 120.39490712 359.08311818
C 5 4 3 1.411072616730 119.30618388 0.29365953
C 6 5 4 1.486423001130 120.01005314 179.92205009
O 7 6 5 1.219148965390 124.73438398 359.89198359
C 2 1 3 1.405847404706 118.17274989 177.92375572
H 1 2 3 0.974973079186 108.68392449 30.76896163
H 3 2 1 1.102294271360 119.23509664 359.10799420
H 4 3 2 1.100702690285 119.37070183 179.71331165
H 5 4 3 1.099761996616 122.29383501 180.36885160
H 7 6 5 1.133061378420 114.08051499 180.10582536
H 9 2 1 1.101252863193 119.15498170 1.93164555
---------------------------
INTERNAL COORDINATES (A.U.)
---------------------------
O 0 0 0 0.000000000000 0.00000000 0.00000000
C 1 0 0 2.579216008288 0.00000000 0.00000000
C 2 1 0 2.665894577743 122.44772040 0.00000000
C 3 2 1 2.655861957032 120.39380462 178.64949242
C 4 3 2 2.642158554139 120.39490712 359.08311818
C 5 4 3 2.666540800695 119.30618388 0.29365953
C 6 5 4 2.808932391297 120.01005314 179.92205009
O 7 6 5 2.303857661041 124.73438398 359.89198359
C 2 1 3 2.656666580978 118.17274989 177.92375572
H 1 2 3 1.842432107607 108.68392449 30.76896163
H 3 2 1 2.083034291862 119.23509664 359.10799420
H 4 3 2 2.080026639509 119.37070183 179.71331165
H 5 4 3 2.078248986098 122.29383501 180.36885160
H 7 6 5 2.141175698136 114.08051499 180.10582536
H 9 2 1 2.081066315632 119.15498170 1.93164555
************************************************************
* 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 ... 15
Number of basis functions ... 156
Number of shells ... 72
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 ... 507
# of shells in Aux-J ... 165
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 = 72
=> 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 ... 2628
Shell pairs after pre-screening ... 2434
Total number of primitive shell pairs ... 9726
Primitive shell pairs kept ... 6553
la=0 lb=0: 720 shell pairs
la=1 lb=0: 873 shell pairs
la=1 lb=1: 283 shell pairs
la=2 lb=0: 317 shell pairs
la=2 lb=1: 200 shell pairs
la=2 lb=2: 41 shell pairs
Checking whether 4 symmetric matrices of dimension 156 fit in memory
:Max Core in MB = 4096.00
MB in use = 6.68
MB left = 4089.32
MB needed = 0.37
Data fit in memory = YES
Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.0 sec)
Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 396.717349725112 Eh
Diagonalization of the overlap matrix:
Smallest eigenvalue ... 2.812e-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 ... 0.001 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 ... 73643
Total number of batches ... 1158
Average number of points per batch ... 63
Average number of grid points per atom ... 4910
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: 19.9 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: 9.3 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 -419.9935152441033210 0.00e+00 4.85e-04 6.60e-03 1.32e-02 0.700 0.1
2 -419.9937009584356815 -1.86e-04 4.35e-04 5.91e-03 9.56e-03 0.700 0.1
***Turning on AO-DIIS***
3 -419.9938397180397374 -1.39e-04 3.25e-04 4.29e-03 6.84e-03 0.700 0.1
4 -419.9939365333280534 -9.68e-05 7.89e-04 1.02e-02 4.83e-03 0.000 0.1
*** Initializing SOSCF ***
---------------------------------------S-O-S-C-F--------------------------------------
Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec)
--------------------------------------------------------------------------------------
5 -419.9941606408182793 -2.24e-04 2.92e-05 2.46e-04 1.17e-04 0.1
*** Restarting incremental Fock matrix formation ***
6 -419.9941607574136810 -1.17e-07 3.32e-05 3.34e-04 3.11e-05 0.1
7 -419.9941606863856691 7.10e-08 2.15e-05 2.57e-04 1.14e-04 0.1
8 -419.9941608013711516 -1.15e-07 1.08e-05 8.92e-05 1.13e-05 0.1
9 -419.9941608004060640 9.65e-10 4.51e-06 4.54e-05 1.37e-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 : -419.99416080504574 Eh -11428.62214 eV
Components:
Nuclear Repulsion : 396.71734972511177 Eh 10795.22790 eV
Electronic Energy : -816.71151053015751 Eh -22223.85004 eV
One Electron Energy: -1356.69777000574595 Eh -36917.62318 eV
Two Electron Energy: 539.98625947558844 Eh 14693.77314 eV
Virial components:
Potential Energy : -836.03090611821835 Eh -22749.55752 eV
Kinetic Energy : 416.03674531317267 Eh 11320.93539 eV
Virial Ratio : 2.00951217779789
DFT components:
N(Alpha) : 31.999990828301 electrons
N(Beta) : 31.999990828301 electrons
N(Total) : 63.999981656602 electrons
E(X) : -54.607403807803 Eh
E(C) : -2.144508677638 Eh
E(XC) : -56.751912485441 Eh
---------------
SCF CONVERGENCE
---------------
Last Energy change ... -9.6509e-10 Tolerance : 1.0000e-08
Last MAX-Density change ... 4.5355e-05 Tolerance : 1.0000e-07
Last RMS-Density change ... 4.5146e-06 Tolerance : 5.0000e-09
Last DIIS Error ... 1.1726e-04 Tolerance : 5.0000e-07
Last Orbital Gradient ... 1.3699e-05 Tolerance : 1.0000e-05
Last Orbital Rotation ... 3.5953e-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: 9.6 MB
-------------------------------------------------------------------------------
DFT DISPERSION CORRECTION
DFTD4 V3.4.0
-------------------------------------------------------------------------------
------------------------- ----------------
Dispersion correction -0.015274222
------------------------- ----------------
------------------------- --------------------
FINAL SINGLE POINT ENERGY -420.009435026770
------------------------- --------------------
************************************************************
* 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 ( 0.4 sec)
Dispersion correction ... done ( 0.0 sec)
-------------------
DISPERSION GRADIENT
-------------------
1 O : -0.000291487 -0.000251825 0.000059160
2 C : -0.000258077 -0.000146427 0.000040574
3 C : -0.000274861 0.000124020 -0.000027050
4 C : -0.000136653 0.000357416 -0.000091234
5 C : 0.000076068 0.000266984 -0.000070417
6 C : 0.000226198 -0.000017335 0.000003221
7 C : 0.000370855 -0.000117702 0.000027711
8 O : 0.000345946 0.000005247 -0.000004822
9 C : -0.000035669 -0.000246507 0.000066635
10 H : -0.000053425 -0.000053749 0.000013402
11 H : -0.000105756 0.000044224 -0.000007339
12 H : -0.000033404 0.000110112 -0.000028376
13 H : 0.000063421 0.000093941 -0.000025173
14 H : 0.000106964 -0.000039656 0.000009631
15 H : -0.000000121 -0.000128743 0.000034074
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 ... 0.0010184923
RMS gradient ... 0.0001518279
MAX gradient ... 0.0003708553
------------------
CARTESIAN GRADIENT
------------------
1 O : -0.001911295 0.002676417 0.004217592
2 C : 0.000927243 -0.000624438 -0.001367825
3 C : -0.000028340 0.000748981 0.001478146
4 C : -0.000211310 0.000129519 -0.000142613
5 C : -0.000219583 -0.000260449 0.000078605
6 C : 0.000382821 0.000263175 -0.000125593
7 C : -0.000078478 0.000053784 0.000509173
8 O : 0.000005853 -0.000018471 -0.000202679
9 C : -0.000533061 -0.000615626 -0.001345853
10 H : 0.001473794 -0.002169368 -0.003177594
11 H : -0.000025948 -0.000170192 0.000204895
12 H : 0.000114086 0.000009731 0.000015557
13 H : 0.000061516 -0.000052296 0.000008967
14 H : 0.000028608 0.000005093 -0.000156707
15 H : 0.000014094 0.000024142 0.000005929
Difference to translation invariance:
: 0.0000000000 0.0000000000 -0.0000000000
Difference to rotation invariance:
: -0.0000491670 0.0000298006 0.0000342899
Norm of the Cartesian gradient ... 0.0074016626
RMS gradient ... 0.0011033747
MAX gradient ... 0.0042175916
-------
TIMINGS
-------
Total SCF gradient time .... 0.545 sec
Densities .... 0.000 sec ( 0.0%)
One electron gradient .... 0.020 sec ( 3.6%)
RI-J Coulomb gradient .... 0.138 sec ( 25.3%)
XC gradient .... 0.355 sec ( 65.2%)
Maximum memory used throughout the entire SCFGRAD-calculation: 29.0 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 .... 15
Number of internal coordinates .... 67
Current Energy .... -420.009435027 Eh
Current gradient norm .... 0.007401663 Eh/bohr
Maximum allowed component of the step .... 0.300
Current trust radius .... 0.150
Updating the Hessian (BFGS) .... done
Forming the augmented Hessian .... done
Diagonalizing the augmented Hessian .... done
Last element of RFO vector .... 0.816920198
Lowest eigenvalues of augmented Hessian:
-0.003603447 0.007204198 0.016201663 0.025121892 0.028084652
Length of the computed step .... 0.706006191
Warning: the length of the step is outside the trust region - taking restricted step instead
The input lambda is .... 0.002610
iter: 5 x= -0.003886 g= 406.546161 f(x)= 1.000924
iter: 10 x= -0.029170 g= 2.218366 f(x)= 0.009269
iter: 15 x= -0.030385 g= 1.321566 f(x)= 0.000000
The output lambda is .... -0.030385 (15 iterations)
The final length of the internal step .... 0.150000000
Converting the step to Cartesian space:
Initial RMS(Int)= 0.0183254167
Transforming coordinates:
Iter 0: RMS(Cart)= 0.0224014364 RMS(Int)= 0.7676122195
Iter 5: RMS(Cart)= 0.0000001485 RMS(Int)= 0.0000001265
done
Storing new coordinates .... done
The predicted energy change is .... -0.000726368
Previously predicted energy change .... -0.000547869
Actually observed energy change .... -0.000540947
Ratio of predicted to observed change .... 0.987365019
New trust radius .... 0.225000000
.--------------------.
----------------------|Geometry convergence|-------------------------
Item value Tolerance Converged
---------------------------------------------------------------------
Energy change -0.0005409471 0.0000050000 NO
RMS gradient 0.0006332432 0.0001000000 NO
MAX gradient 0.0036497547 0.0003000000 NO
RMS step 0.0183254167 0.0020000000 NO
MAX step 0.1079236386 0.0040000000 NO
-------------------------------------------------------------------------
........................................................
Max(Bonds) 0.0019 Max(Angles) 0.27
Max(Dihed) 6.18 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,O 0) 1.3649 0.000169 -0.0019 1.3630
2. B(C 2,C 1) 1.4107 0.000160 -0.0002 1.4105
3. B(C 3,C 2) 1.4054 -0.000064 -0.0000 1.4054
4. B(C 4,C 3) 1.3982 0.000072 -0.0003 1.3979
5. B(C 5,C 4) 1.4111 -0.000090 0.0001 1.4112
6. B(C 6,C 5) 1.4864 -0.000044 0.0001 1.4865
7. B(O 7,C 6) 1.2191 0.000027 -0.0000 1.2191
8. B(C 8,C 5) 1.4065 0.000214 -0.0007 1.4058
9. B(C 8,C 1) 1.4058 -0.000314 0.0007 1.4065
10. B(H 9,O 0) 0.9750 -0.000019 0.0002 0.9752
11. B(H 10,C 2) 1.1023 -0.000027 0.0002 1.1025
12. B(H 11,C 3) 1.1007 -0.000025 0.0000 1.1007
13. B(H 12,C 4) 1.0998 0.000009 -0.0001 1.0996
14. B(H 13,C 6) 1.1331 -0.000039 -0.0000 1.1330
15. B(H 14,C 8) 1.1013 -0.000018 -0.0000 1.1012
16. A(C 1,O 0,H 9) 108.68 -0.000342 0.06 108.74
17. A(O 0,C 1,C 8) 118.17 0.000095 -0.20 117.97
18. A(C 2,C 1,C 8) 119.35 0.000237 -0.07 119.28
19. A(O 0,C 1,C 2) 122.45 -0.000336 0.27 122.72
20. A(C 1,C 2,C 3) 120.39 -0.000058 0.01 120.41
21. A(C 3,C 2,H 10) 120.37 0.000253 -0.15 120.22
22. A(C 1,C 2,H 10) 119.24 -0.000196 0.14 119.38
23. A(C 2,C 3,H 11) 119.37 0.000214 -0.08 119.29
24. A(C 2,C 3,C 4) 120.39 -0.000195 0.07 120.47
25. A(C 4,C 3,H 11) 120.23 -0.000020 0.01 120.24
26. A(C 5,C 4,H 12) 118.40 -0.000207 0.07 118.47
27. A(C 3,C 4,C 5) 119.31 0.000246 -0.10 119.21
28. A(C 3,C 4,H 12) 122.29 -0.000039 0.03 122.33
29. A(C 4,C 5,C 6) 120.01 0.000008 -0.01 120.00
30. A(C 4,C 5,C 8) 120.57 -0.000101 0.06 120.64
31. A(C 6,C 5,C 8) 119.41 0.000093 -0.06 119.36
32. A(C 5,C 6,O 7) 124.73 -0.000058 0.02 124.75
33. A(O 7,C 6,H 13) 121.18 -0.000010 0.01 121.20
34. A(C 5,C 6,H 13) 114.08 0.000066 -0.02 114.06
35. A(C 5,C 8,H 14) 120.87 0.000046 -0.00 120.87
36. A(C 1,C 8,C 5) 119.98 -0.000131 0.02 120.00
37. A(C 1,C 8,H 14) 119.15 0.000085 -0.02 119.14
38. D(C 2,C 1,O 0,H 9) 30.77 0.003650 -6.18 24.59
39. D(C 8,C 1,O 0,H 9) -151.31 0.003536 -5.93 -157.24
40. D(C 3,C 2,C 1,C 8) 0.75 0.000086 -0.12 0.63
41. D(H 10,C 2,C 1,O 0) -0.89 0.000009 0.06 -0.83
42. D(C 3,C 2,C 1,O 0) 178.65 -0.000032 0.13 178.78
43. D(H 10,C 2,C 1,C 8) -178.79 0.000127 -0.19 -178.98
44. D(C 4,C 3,C 2,C 1) -0.92 -0.000057 0.09 -0.83
45. D(H 11,C 3,C 2,H 10) -0.75 -0.000045 0.08 -0.68
46. D(H 11,C 3,C 2,C 1) 179.71 -0.000001 0.00 179.72
47. D(C 4,C 3,C 2,H 10) 178.62 -0.000101 0.16 178.78
48. D(H 12,C 4,C 3,C 2) -179.63 0.000030 -0.04 -179.67
49. D(H 12,C 4,C 3,H 11) -0.27 -0.000024 0.04 -0.22
50. D(C 5,C 4,C 3,H 11) 179.66 -0.000061 0.09 179.75
51. D(C 5,C 4,C 3,C 2) 0.29 -0.000006 0.01 0.30
52. D(C 6,C 5,C 4,C 3) 179.92 0.000037 -0.05 179.88
53. D(C 8,C 5,C 4,H 12) -179.58 0.000008 -0.01 -179.60
54. D(C 8,C 5,C 4,C 3) 0.49 0.000043 -0.06 0.43
55. D(C 6,C 5,C 4,H 12) -0.15 0.000003 0.00 -0.15
56. D(H 13,C 6,C 5,C 8) -0.45 0.000144 -0.01 -0.47
57. D(H 13,C 6,C 5,C 4) -179.89 0.000151 -0.03 -179.93
58. D(O 7,C 6,C 5,C 8) 179.33 -0.000192 0.10 179.43
59. D(O 7,C 6,C 5,C 4) -0.11 -0.000186 0.08 -0.03
60. D(H 14,C 8,C 5,C 6) 0.02 0.000008 -0.03 -0.01
61. D(H 14,C 8,C 5,C 4) 179.46 0.000002 -0.01 179.45
62. D(C 1,C 8,C 5,C 6) 179.91 -0.000009 0.01 179.92
63. D(C 1,C 8,C 5,C 4) -0.65 -0.000015 0.03 -0.62
64. D(H 14,C 8,C 1,C 2) 179.92 -0.000065 0.10 180.02
65. D(H 14,C 8,C 1,O 0) 1.93 0.000057 -0.16 1.78
66. D(C 5,C 8,C 1,C 2) 0.03 -0.000048 0.06 0.09
67. D(C 5,C 8,C 1,O 0) -177.96 0.000075 -0.20 -178.16
----------------------------------------------------------------------------
Geometry step timings:
Preparation and reading OPT file: 0.000 s ( 0.598 %)
Internal coordinates : 0.000 s ( 0.742 %)
B/P matrices and projection : 0.001 s (16.986 %)
Hessian update/contruction : 0.000 s ( 5.999 %)
Making the step : 0.001 s (29.478 %)
Converting the step to Cartesian: 0.000 s ( 1.855 %)
Storing new data : 0.000 s ( 0.866 %)
Checking convergence : 0.000 s ( 1.134 %)
Final printing : 0.002 s (42.301 %)
Total time : 0.005 s
Time for energy+gradient : 4.036 s
Time for complete geometry iter : 4.602 s
*************************************************************
* GEOMETRY OPTIMIZATION CYCLE 15 *
*************************************************************
---------------------------------
CARTESIAN COORDINATES (ANGSTROEM)
---------------------------------
O -2.207421 -1.663660 0.487314
C -1.277835 -0.707690 0.205023
C -1.624613 0.618824 -0.126270
C -0.624734 1.572214 -0.383895
C 0.726225 1.223297 -0.298444
C 1.075238 -0.100549 0.043687
C 2.506365 -0.491517 0.136905
O 3.446152 0.258582 -0.064181
C 0.080468 -1.063350 0.287930
H -3.048248 -1.419623 0.057884
H -2.688583 0.903567 -0.175230
H -0.916103 2.600933 -0.645405
H 1.533247 1.945658 -0.488445
H 2.671296 -1.576979 0.416771
H 0.348547 -2.099709 0.546356
----------------------------
CARTESIAN COORDINATES (A.U.)
----------------------------
NO LB ZA FRAG MASS X Y Z
0 O 8.0000 0 15.999 -4.171421 -3.143861 0.920890
1 C 6.0000 0 12.011 -2.414759 -1.337341 0.387438
2 C 6.0000 0 12.011 -3.070073 1.169408 -0.238616
3 C 6.0000 0 12.011 -1.180576 2.971054 -0.725457
4 C 6.0000 0 12.011 1.372366 2.311696 -0.563977
5 C 6.0000 0 12.011 2.031906 -0.190009 0.082557
6 C 6.0000 0 12.011 4.736344 -0.928833 0.258712
7 O 8.0000 0 15.999 6.512284 0.488650 -0.121284
8 C 6.0000 0 12.011 0.152063 -2.009440 0.544109
9 H 1.0000 0 1.008 -5.760354 -2.682699 0.109385
10 H 1.0000 0 1.008 -5.080686 1.707495 -0.331137
11 H 1.0000 0 1.008 -1.731185 4.915051 -1.219638
12 H 1.0000 0 1.008 2.897417 3.676760 -0.923028
13 H 1.0000 0 1.008 5.048018 -2.980058 0.787584
14 H 1.0000 0 1.008 0.658659 -3.967874 1.032463
--------------------------------
INTERNAL COORDINATES (ANGSTROEM)
--------------------------------
O 0 0 0 0.000000000000 0.00000000 0.00000000
C 1 0 0 1.362972557575 0.00000000 0.00000000
C 2 1 0 1.410549911820 122.72248640 0.00000000
C 3 2 1 1.405375362637 120.40543330 178.78398272
C 4 3 2 1.397903362336 120.46708834 359.17065684
C 5 4 3 1.411180639082 119.20839944 0.29949995
C 6 5 4 1.486495963266 120.00315247 179.87753588
O 7 6 5 1.219132557616 124.74908155 359.97058824
C 6 5 4 1.405776727034 120.63812583 0.42471919
H 1 2 3 0.975168975215 108.74414419 24.58519209
H 3 2 1 1.102501183780 119.37784343 359.17076394
H 4 3 2 1.100702878473 119.29071223 179.71425707
H 5 4 3 1.099632208551 122.32552156 180.32477820
H 7 6 5 1.133028924960 114.05451433 180.07348099
H 9 6 5 1.101222264913 120.86765460 179.44885285
---------------------------
INTERNAL COORDINATES (A.U.)
---------------------------
O 0 0 0 0.000000000000 0.00000000 0.00000000
C 1 0 0 2.575644861866 0.00000000 0.00000000
C 2 1 0 2.665553031566 122.72248640 0.00000000
C 3 2 1 2.655774550745 120.40543330 178.78398272
C 4 3 2 2.641654516503 120.46708834 359.17065684
C 5 4 3 2.666744933357 119.20839944 0.29949995
C 6 5 4 2.809070269752 120.00315247 179.87753588
O 7 6 5 2.303826654841 124.74908155 359.97058824
C 6 5 4 2.656533019534 120.63812583 0.42471919
H 1 2 3 1.842802297453 108.74414419 24.58519209
H 3 2 1 2.083425299669 119.37784343 359.17076394
H 4 3 2 2.080026995133 119.29071223 179.71425707
H 5 4 3 2.078003722201 122.32552156 180.32477820
H 7 6 5 2.141114369985 114.05451433 180.07348099
H 9 6 5 2.081008493262 120.86765460 179.44885285
************************************************************
* 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 ... 15
Number of basis functions ... 156
Number of shells ... 72
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 ... 507
# of shells in Aux-J ... 165
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 = 72
=> 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 ... 2628
Shell pairs after pre-screening ... 2434
Total number of primitive shell pairs ... 9726
Primitive shell pairs kept ... 6552
la=0 lb=0: 720 shell pairs
la=1 lb=0: 873 shell pairs
la=1 lb=1: 283 shell pairs
la=2 lb=0: 317 shell pairs
la=2 lb=1: 200 shell pairs
la=2 lb=2: 41 shell pairs
Checking whether 4 symmetric matrices of dimension 156 fit in memory
:Max Core in MB = 4096.00
MB in use = 6.68
MB left = 4089.32
MB needed = 0.37
Data fit in memory = YES
Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.0 sec)
Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 396.788666443969 Eh
Diagonalization of the overlap matrix:
Smallest eigenvalue ... 2.810e-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 ... 73645
Total number of batches ... 1157
Average number of points per batch ... 63
Average number of grid points per atom ... 4910
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: 19.9 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: 9.3 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 -419.9934818844757274 0.00e+00 7.14e-04 1.03e-02 2.09e-02 0.700 0.1
2 -419.9938823465849964 -4.00e-04 6.34e-04 9.24e-03 1.51e-02 0.700 0.1
***Turning on AO-DIIS***
3 -419.9941808865355597 -2.99e-04 4.73e-04 6.72e-03 1.07e-02 0.700 0.1
4 -419.9943890417573584 -2.08e-04 1.14e-03 1.60e-02 7.54e-03 0.000 0.1
*** Initializing SOSCF ***
---------------------------------------S-O-S-C-F--------------------------------------
Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec)
--------------------------------------------------------------------------------------
5 -419.9948712689969170 -4.82e-04 4.25e-05 3.75e-04 1.86e-04 0.1
*** Restarting incremental Fock matrix formation ***
6 -419.9948715153120702 -2.46e-07 3.83e-05 3.19e-04 4.66e-05 0.1
7 -419.9948714881452361 2.72e-08 2.34e-05 1.55e-04 6.18e-05 0.1
8 -419.9948715961871812 -1.08e-07 1.79e-05 1.47e-04 3.21e-05 0.1
9 -419.9948715773670074 1.88e-08 1.10e-05 1.04e-04 4.22e-05 0.1
10 -419.9948716093254006 -3.20e-08 7.91e-06 7.05e-05 8.32e-06 0.1
11 -419.9948716100857382 -7.60e-10 3.08e-06 3.05e-05 8.70e-06 0.1
**** Energy Check signals convergence ****
*****************************************************
* SUCCESS *
* SCF CONVERGED AFTER 11 CYCLES *
*****************************************************
**** ENERGY FILE WAS UPDATED (orca.en.tmp) ****
----------------
TOTAL SCF ENERGY
----------------
Total Energy : -419.99487161418608 Eh -11428.64148 eV
Components:
Nuclear Repulsion : 396.78866644396919 Eh 10797.16853 eV
Electronic Energy : -816.78353805815527 Eh -22225.81001 eV
One Electron Energy: -1356.83059758782565 Eh -36921.23760 eV
Two Electron Energy: 540.04705952967038 Eh 14695.42759 eV
Virial components:
Potential Energy : -836.03305270713952 Eh -22749.61593 eV
Kinetic Energy : 416.03818109295344 Eh 11320.97445 eV
Virial Ratio : 2.00951040241268
DFT components:
N(Alpha) : 31.999986615260 electrons
N(Beta) : 31.999986615260 electrons
N(Total) : 63.999973230520 electrons
E(X) : -54.607692819752 Eh
E(C) : -2.144593559192 Eh
E(XC) : -56.752286378945 Eh
---------------
SCF CONVERGENCE
---------------
Last Energy change ... 7.6034e-10 Tolerance : 1.0000e-08
Last MAX-Density change ... 3.0469e-05 Tolerance : 1.0000e-07
Last RMS-Density change ... 3.0785e-06 Tolerance : 5.0000e-09
Last DIIS Error ... 1.8574e-04 Tolerance : 5.0000e-07
Last Orbital Gradient ... 8.7041e-06 Tolerance : 1.0000e-05
Last Orbital Rotation ... 2.4423e-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: 9.7 MB
-------------------------------------------------------------------------------
DFT DISPERSION CORRECTION
DFTD4 V3.4.0
-------------------------------------------------------------------------------
------------------------- ----------------
Dispersion correction -0.015276606
------------------------- ----------------
------------------------- --------------------
FINAL SINGLE POINT ENERGY -420.010148220255
------------------------- --------------------
************************************************************
* 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 O : -0.000291330 -0.000252305 0.000059348
2 C : -0.000257931 -0.000147312 0.000039111
3 C : -0.000275360 0.000123156 -0.000028173
4 C : -0.000136903 0.000357278 -0.000090780
5 C : 0.000075981 0.000267649 -0.000069258
6 C : 0.000226093 -0.000016668 0.000003806
7 C : 0.000371017 -0.000117118 0.000028692
8 O : 0.000346066 0.000005900 -0.000003326
9 C : -0.000035321 -0.000246964 0.000065062
10 H : -0.000053019 -0.000053919 0.000013265
11 H : -0.000105824 0.000044307 -0.000008212
12 H : -0.000033526 0.000110127 -0.000028186
13 H : 0.000063254 0.000094268 -0.000024596
14 H : 0.000107014 -0.000039514 0.000009894
15 H : -0.000000212 -0.000128885 0.000033354
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 ... 0.0010187316
RMS gradient ... 0.0001518635
MAX gradient ... 0.0003710170
------------------
CARTESIAN GRADIENT
------------------
1 O : -0.001092267 0.001944520 0.004005007
2 C : 0.000359188 -0.000409786 -0.001433780
3 C : 0.000198928 0.000697448 0.001282330
4 C : -0.000260994 -0.000140269 -0.000086487
5 C : -0.000026013 -0.000161372 0.000064318
6 C : 0.000020893 0.000202607 0.000061181
7 C : -0.000061837 -0.000008773 0.000286929
8 O : 0.000033131 0.000010560 -0.000132387
9 C : -0.000203120 -0.000435506 -0.001149082
10 H : 0.000949046 -0.001676429 -0.002934309
11 H : 0.000011040 -0.000031997 0.000163814
12 H : 0.000089777 -0.000006306 0.000007031
13 H : 0.000021911 -0.000055233 0.000001317
14 H : -0.000019335 0.000050254 -0.000087158
15 H : -0.000020348 0.000020280 -0.000048724
Difference to translation invariance:
: -0.0000000000 -0.0000000000 0.0000000000
Difference to rotation invariance:
: -0.0000530919 0.0000496670 0.0000295565
Norm of the Cartesian gradient ... 0.0063039347
RMS gradient ... 0.0009397351
MAX gradient ... 0.0040050067
-------
TIMINGS
-------
Total SCF gradient time .... 0.440 sec
Densities .... 0.000 sec ( 0.1%)
One electron gradient .... 0.014 sec ( 3.2%)
RI-J Coulomb gradient .... 0.127 sec ( 28.8%)
XC gradient .... 0.261 sec ( 59.2%)
Maximum memory used throughout the entire SCFGRAD-calculation: 29.0 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 .... 15
Number of internal coordinates .... 67
Current Energy .... -420.010148220 Eh
Current gradient norm .... 0.006303935 Eh/bohr
Maximum allowed component of the step .... 0.300
Current trust radius .... 0.225
Updating the Hessian (BFGS) .... done
Forming the augmented Hessian .... done
Diagonalizing the augmented Hessian .... done
Last element of RFO vector .... 0.867693380
Lowest eigenvalues of augmented Hessian:
-0.002487961 0.007570989 0.016203377 0.025125786 0.027949219
Length of the computed step .... 0.572897983
Warning: the length of the step is outside the trust region - taking restricted step instead
The input lambda is .... 0.004086
iter: 5 x= -0.002211 g= 305.835764 f(x)= 0.710109
iter: 10 x= -0.014196 g= 5.474925 f(x)= 0.001450
The output lambda is .... -0.014202 (13 iterations)
The final length of the internal step .... 0.225000000
Converting the step to Cartesian space:
Initial RMS(Int)= 0.0274881250
Transforming coordinates:
Iter 0: RMS(Cart)= 0.0331541668 RMS(Int)= 0.0273876071
Iter 5: RMS(Cart)= 0.0000016390 RMS(Int)= 0.0000013717
done
Storing new coordinates .... done
The predicted energy change is .... -0.000848535
Previously predicted energy change .... -0.000726368
Actually observed energy change .... -0.000713193
Ratio of predicted to observed change .... 0.981862362
New trust radius .... 0.337500000
.--------------------.
----------------------|Geometry convergence|-------------------------
Item value Tolerance Converged
---------------------------------------------------------------------
Energy change -0.0007131935 0.0000050000 NO
RMS gradient 0.0005360041 0.0001000000 NO
MAX gradient 0.0031437796 0.0003000000 NO
RMS step 0.0274881250 0.0020000000 NO
MAX step 0.1632210383 0.0040000000 NO
-------------------------------------------------------------------------
........................................................
Max(Bonds) 0.0026 Max(Angles) 0.28
Max(Dihed) 9.35 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,O 0) 1.3630 0.000131 -0.0026 1.3604
2. B(C 2,C 1) 1.4105 0.000137 -0.0004 1.4102
3. B(C 3,C 2) 1.4054 -0.000220 0.0003 1.4056
4. B(C 4,C 3) 1.3979 0.000007 -0.0003 1.3976
5. B(C 5,C 4) 1.4112 -0.000197 0.0004 1.4116
6. B(C 6,C 5) 1.4865 -0.000056 0.0002 1.4867
7. B(O 7,C 6) 1.2191 0.000053 -0.0001 1.2191
8. B(C 8,C 5) 1.4058 -0.000018 -0.0007 1.4050
9. B(C 8,C 1) 1.4065 -0.000217 0.0010 1.4075
10. B(H 9,O 0) 0.9752 0.000056 0.0001 0.9753
11. B(H 10,C 2) 1.1025 -0.000026 0.0003 1.1028
12. B(H 11,C 3) 1.1007 -0.000031 0.0000 1.1007
13. B(H 12,C 4) 1.0996 -0.000020 -0.0001 1.0995
14. B(H 13,C 6) 1.1330 -0.000072 0.0001 1.1331
15. B(H 14,C 8) 1.1012 -0.000036 0.0000 1.1013
16. A(C 1,O 0,H 9) 108.74 -0.000190 0.05 108.79
17. A(O 0,C 1,C 8) 117.97 -0.000196 -0.20 117.78
18. A(C 2,C 1,C 8) 119.28 0.000068 -0.07 119.21
19. A(O 0,C 1,C 2) 122.72 0.000124 0.28 123.00
20. A(C 1,C 2,C 3) 120.41 -0.000039 0.02 120.42
21. A(C 3,C 2,H 10) 120.22 0.000088 -0.19 120.03
22. A(C 1,C 2,H 10) 119.38 -0.000049 0.17 119.55
23. A(C 2,C 3,H 11) 119.29 0.000116 -0.10 119.19
24. A(C 2,C 3,C 4) 120.47 -0.000054 0.08 120.54
25. A(C 4,C 3,H 11) 120.24 -0.000062 0.03 120.27
26. A(C 5,C 4,H 12) 118.47 -0.000098 0.07 118.54
27. A(C 3,C 4,C 5) 119.21 0.000081 -0.11 119.10
28. A(C 3,C 4,H 12) 122.33 0.000017 0.04 122.36
29. A(C 4,C 5,C 6) 120.00 -0.000028 0.00 120.00
30. A(C 4,C 5,C 8) 120.64 0.000002 0.07 120.71
31. A(C 6,C 5,C 8) 119.36 0.000026 -0.07 119.28
32. A(C 5,C 6,O 7) 124.75 -0.000011 0.01 124.76
33. A(O 7,C 6,H 13) 121.20 0.000015 0.01 121.21
34. A(C 5,C 6,H 13) 114.05 -0.000004 -0.02 114.03
35. A(C 5,C 8,H 14) 120.87 0.000042 -0.01 120.86
36. A(C 1,C 8,C 5) 120.00 -0.000059 0.02 120.01
37. A(C 1,C 8,H 14) 119.14 0.000017 -0.01 119.12
38. D(C 2,C 1,O 0,H 9) 24.59 0.003144 -9.35 15.23
39. D(C 8,C 1,O 0,H 9) -157.24 0.002982 -8.79 -166.03
40. D(C 3,C 2,C 1,C 8) 0.63 0.000090 -0.25 0.38
41. D(H 10,C 2,C 1,O 0) -0.83 -0.000037 0.20 -0.63
42. D(C 3,C 2,C 1,O 0) 178.78 -0.000079 0.32 179.10
43. D(H 10,C 2,C 1,C 8) -178.99 0.000131 -0.37 -179.35
44. D(C 4,C 3,C 2,C 1) -0.83 -0.000080 0.23 -0.60
45. D(H 11,C 3,C 2,H 10) -0.68 -0.000057 0.17 -0.51
46. D(H 11,C 3,C 2,C 1) 179.71 -0.000014 0.05 179.76
47. D(C 4,C 3,C 2,H 10) 178.78 -0.000122 0.35 179.13
48. D(H 12,C 4,C 3,C 2) -179.68 0.000035 -0.10 -179.77
49. D(H 12,C 4,C 3,H 11) -0.22 -0.000030 0.09 -0.13
50. D(C 5,C 4,C 3,H 11) 179.75 -0.000055 0.15 179.91
51. D(C 5,C 4,C 3,C 2) 0.30 0.000010 -0.03 0.27
52. D(C 6,C 5,C 4,C 3) 179.88 0.000022 -0.04 179.83
53. D(C 8,C 5,C 4,H 12) -179.60 0.000026 -0.09 -179.68
54. D(C 8,C 5,C 4,C 3) 0.42 0.000051 -0.15 0.28
55. D(C 6,C 5,C 4,H 12) -0.15 -0.000002 0.02 -0.13
56. D(H 13,C 6,C 5,C 8) -0.47 0.000057 0.09 -0.37
57. D(H 13,C 6,C 5,C 4) -179.93 0.000085 -0.01 -179.94
58. D(O 7,C 6,C 5,C 8) 179.43 -0.000131 0.17 179.60
59. D(O 7,C 6,C 5,C 4) -0.03 -0.000103 0.06 0.03
60. D(H 14,C 8,C 5,C 6) -0.01 0.000006 -0.04 -0.05
61. D(H 14,C 8,C 5,C 4) 179.45 -0.000023 0.06 179.51
62. D(C 1,C 8,C 5,C 6) 179.92 -0.000011 0.03 179.95
63. D(C 1,C 8,C 5,C 4) -0.62 -0.000040 0.13 -0.49
64. D(H 14,C 8,C 1,C 2) -179.98 -0.000046 0.13 -179.84
65. D(H 14,C 8,C 1,O 0) 1.78 0.000109 -0.42 1.36
66. D(C 5,C 8,C 1,C 2) 0.09 -0.000030 0.07 0.16
67. D(C 5,C 8,C 1,O 0) -178.15 0.000125 -0.49 -178.64
----------------------------------------------------------------------------
Geometry step timings:
Preparation and reading OPT file: 0.000 s ( 0.228 %)
Internal coordinates : 0.000 s ( 0.243 %)
B/P matrices and projection : 0.000 s ( 5.370 %)
Hessian update/contruction : 0.000 s ( 2.382 %)
Making the step : 0.001 s ( 8.965 %)
Converting the step to Cartesian: 0.000 s ( 0.607 %)
Storing new data : 0.000 s ( 0.364 %)
Checking convergence : 0.000 s ( 0.410 %)
Final printing : 0.005 s (81.432 %)
Total time : 0.007 s
Time for energy+gradient : 4.077 s
Time for complete geometry iter : 4.664 s
*************************************************************
* GEOMETRY OPTIMIZATION CYCLE 16 *
*************************************************************
---------------------------------
CARTESIAN COORDINATES (ANGSTROEM)
---------------------------------
O -2.198423 -1.680453 0.452344
C -1.275939 -0.716124 0.188274
C -1.624023 0.610179 -0.140880
C -0.625108 1.568380 -0.385487
C 0.726466 1.224632 -0.294084
C 1.076457 -0.100914 0.042082
C 2.508017 -0.489470 0.141251
O 3.447437 0.263875 -0.048681
C 0.084109 -1.067468 0.276980
H -3.070904 -1.373805 0.142591
H -2.687906 0.894241 -0.201408
H -0.919711 2.596790 -0.644733
H 1.531965 1.950730 -0.475508
H 2.673205 -1.576352 0.415675
H 0.354358 -2.104243 0.531583
----------------------------
CARTESIAN COORDINATES (A.U.)
----------------------------
NO LB ZA FRAG MASS X Y Z
0 O 8.0000 0 15.999 -4.154418 -3.175595 0.854807
1 C 6.0000 0 12.011 -2.411175 -1.353278 0.355787
2 C 6.0000 0 12.011 -3.068958 1.153072 -0.266224
3 C 6.0000 0 12.011 -1.181283 2.963809 -0.728465
4 C 6.0000 0 12.011 1.372822 2.314219 -0.555738
5 C 6.0000 0 12.011 2.034210 -0.190700 0.079523
6 C 6.0000 0 12.011 4.739464 -0.924965 0.266926
7 O 8.0000 0 15.999 6.514711 0.498651 -0.091994
8 C 6.0000 0 12.011 0.158943 -2.017222 0.523417
9 H 1.0000 0 1.008 -5.803167 -2.596115 0.269458
10 H 1.0000 0 1.008 -5.079406 1.689871 -0.380606
11 H 1.0000 0 1.008 -1.738002 4.907222 -1.218369
12 H 1.0000 0 1.008 2.894995 3.686345 -0.898579
13 H 1.0000 0 1.008 5.051625 -2.978873 0.785513
14 H 1.0000 0 1.008 0.669640 -3.976443 1.004545
--------------------------------
INTERNAL COORDINATES (ANGSTROEM)
--------------------------------
O 0 0 0 0.000000000000 0.00000000 0.00000000
C 1 0 0 1.360382316345 0.00000000 0.00000000
C 2 1 0 1.410171876708 122.99964168 0.00000000
C 3 2 1 1.405635719749 120.42072474 179.10594487
C 4 3 2 1.397594296406 120.54423144 359.40144658
C 5 4 3 1.411585631547 119.09884833 0.26610783
C 6 5 4 1.486664681187 120.00448255 179.83491790
O 7 6 5 1.219062431334 124.75988090 0.03223343
C 6 5 4 1.405047678913 120.70941427 0.27785050
H 1 2 3 0.975296072038 108.78948721 15.23231888
H 3 2 1 1.102815837374 119.55073351 359.37151862
H 4 3 2 1.100739174436 119.18803883 179.75960504
H 5 4 3 1.099527839077 122.36082205 180.22876404
H 7 6 5 1.133096369715 114.03143351 180.06210299
H 9 6 5 1.101254028772 120.86174628 179.51205860
---------------------------
INTERNAL COORDINATES (A.U.)
---------------------------
O 0 0 0 0.000000000000 0.00000000 0.00000000
C 1 0 0 2.570750015322 0.00000000 0.00000000
C 2 1 0 2.664838648735 122.99964168 0.00000000
C 3 2 1 2.656266554384 120.42072474 179.10594487
C 4 3 2 2.641070466537 120.54423144 359.40144658
C 5 4 3 2.667510258202 119.09884833 0.26610783
C 6 5 4 2.809389100417 120.00448255 179.83491790
O 7 6 5 2.303694135373 124.75988090 0.03223343
C 6 5 4 2.655155318246 120.70941427 0.27785050
H 1 2 3 1.843042475641 108.78948721 15.23231888
H 3 2 1 2.084019908787 119.55073351 359.37151862
H 4 3 2 2.080095584563 119.18803883 179.75960504
H 5 4 3 2.077806492478 122.36082205 180.22876404
H 7 6 5 2.141241822101 114.03143351 180.06210299
H 9 6 5 2.081068518256 120.86174628 179.51205860
************************************************************
* 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 ... 15
Number of basis functions ... 156
Number of shells ... 72
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 ... 507
# of shells in Aux-J ... 165
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 = 72
=> 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 ... 2628
Shell pairs after pre-screening ... 2433
Total number of primitive shell pairs ... 9726
Primitive shell pairs kept ... 6553
la=0 lb=0: 719 shell pairs
la=1 lb=0: 873 shell pairs
la=1 lb=1: 283 shell pairs
la=2 lb=0: 317 shell pairs
la=2 lb=1: 200 shell pairs
la=2 lb=2: 41 shell pairs
Checking whether 4 symmetric matrices of dimension 156 fit in memory
:Max Core in MB = 4096.00
MB in use = 6.68
MB left = 4089.32
MB needed = 0.37
Data fit in memory = YES
Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.0 sec)
Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 396.864665123164 Eh
Diagonalization of the overlap matrix:
Smallest eigenvalue ... 2.809e-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 ... 0.001 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 ... 73631
Total number of batches ... 1157
Average number of points per batch ... 63
Average number of grid points per atom ... 4909
Grids setup in 0.3 sec
Initializing property integral containers ... done ( 0.0 sec)
SHARK setup successfully completed in 0.4 seconds
Maximum memory used throughout the entire STARTUP-calculation: 19.9 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: 9.3 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 -419.9926160956302397 0.00e+00 1.06e-03 1.67e-02 3.38e-02 0.700 0.1
2 -419.9935022911694773 -8.86e-04 9.32e-04 1.48e-02 2.45e-02 0.700 0.1
***Turning on AO-DIIS***
3 -419.9941617706670627 -6.59e-04 6.92e-04 1.08e-02 1.72e-02 0.700 0.1
4 -419.9946213677835090 -4.60e-04 1.67e-03 2.56e-02 1.21e-02 0.000 0.1
*** Initializing SOSCF ***
---------------------------------------S-O-S-C-F--------------------------------------
Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec)
--------------------------------------------------------------------------------------
5 -419.9956866299514218 -1.07e-03 6.17e-05 5.77e-04 3.05e-04 0.1
*** Restarting incremental Fock matrix formation ***
6 -419.9956871303530193 -5.00e-07 6.10e-05 4.90e-04 7.36e-05 0.1
7 -419.9956869164429349 2.14e-07 3.64e-05 2.96e-04 1.28e-04 0.1
8 -419.9956873401785629 -4.24e-07 2.41e-05 2.16e-04 3.83e-05 0.1
9 -419.9956872748880983 6.53e-08 1.59e-05 1.67e-04 7.47e-05 0.1
10 -419.9956873598118250 -8.49e-08 7.53e-06 5.00e-05 8.80e-06 0.1
11 -419.9956873540855327 5.73e-09 4.20e-06 3.91e-05 1.57e-05 0.1
**** Energy Check signals convergence ****
*****************************************************
* SUCCESS *
* SCF CONVERGED AFTER 11 CYCLES *
*****************************************************
**** ENERGY FILE WAS UPDATED (orca.en.tmp) ****
----------------
TOTAL SCF ENERGY
----------------
Total Energy : -419.99568736175848 Eh -11428.66368 eV
Components:
Nuclear Repulsion : 396.86466512316423 Eh 10799.23656 eV
Electronic Energy : -816.86035248492271 Eh -22227.90024 eV
One Electron Energy: -1356.97065176003457 Eh -36925.04867 eV
Two Electron Energy: 540.11029927511186 Eh 14697.14843 eV
Virial components:
Potential Energy : -836.03464931109022 Eh -22749.65938 eV
Kinetic Energy : 416.03896194933174 Eh 11320.99570 eV
Virial Ratio : 2.00951046842798
DFT components:
N(Alpha) : 31.999981744621 electrons
N(Beta) : 31.999981744621 electrons
N(Total) : 63.999963489241 electrons
E(X) : -54.607852841903 Eh
E(C) : -2.144683741969 Eh
E(XC) : -56.752536583872 Eh
---------------
SCF CONVERGENCE
---------------
Last Energy change ... -5.7263e-09 Tolerance : 1.0000e-08
Last MAX-Density change ... 3.9108e-05 Tolerance : 1.0000e-07
Last RMS-Density change ... 4.2042e-06 Tolerance : 5.0000e-09
Last DIIS Error ... 3.0517e-04 Tolerance : 5.0000e-07
Last Orbital Gradient ... 1.5722e-05 Tolerance : 1.0000e-05
Last Orbital Rotation ... 3.3130e-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: 9.7 MB
-------------------------------------------------------------------------------
DFT DISPERSION CORRECTION
DFTD4 V3.4.0
-------------------------------------------------------------------------------
------------------------- ----------------
Dispersion correction -0.015278936
------------------------- ----------------
------------------------- --------------------
FINAL SINGLE POINT ENERGY -420.010966298227
------------------------- --------------------
************************************************************
* 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 O : -0.000291169 -0.000252831 0.000059235
2 C : -0.000257773 -0.000148464 0.000036898
3 C : -0.000275984 0.000121957 -0.000029889
4 C : -0.000137134 0.000357266 -0.000089992
5 C : 0.000075899 0.000268650 -0.000067394
6 C : 0.000226052 -0.000015858 0.000004784
7 C : 0.000371171 -0.000116415 0.000030147
8 O : 0.000346197 0.000006720 -0.000001157
9 C : -0.000034913 -0.000247662 0.000062870
10 H : -0.000052610 -0.000054130 0.000013056
11 H : -0.000105886 0.000044273 -0.000009614
12 H : -0.000033655 0.000110169 -0.000027866
13 H : 0.000063031 0.000094729 -0.000023698
14 H : 0.000107049 -0.000039332 0.000010236
15 H : -0.000000275 -0.000129072 0.000032384
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 ... 0.0010190832
RMS gradient ... 0.0001519160
MAX gradient ... 0.0003711706
------------------
CARTESIAN GRADIENT
------------------
1 O : 0.000042174 0.001143357 0.002955751
2 C : -0.000525305 -0.000215348 -0.001178208
3 C : 0.000260809 0.000294576 0.000912841
4 C : -0.000186410 -0.000285811 -0.000034323
5 C : 0.000154900 0.000088216 0.000021376
6 C : -0.000294757 0.000054089 0.000204809
7 C : 0.000044641 -0.000029072 0.000107564
8 O : 0.000000414 -0.000000037 -0.000065393
9 C : 0.000168802 -0.000261201 -0.000731857
10 H : 0.000375255 -0.000921344 -0.002114433
11 H : 0.000023175 0.000157691 0.000083405
12 H : 0.000031588 -0.000008823 -0.000017714
13 H : -0.000005625 -0.000035124 -0.000009796
14 H : -0.000050326 0.000042954 -0.000028987
15 H : -0.000039333 -0.000024122 -0.000105036
Difference to translation invariance:
: 0.0000000000 0.0000000000 0.0000000000
Difference to rotation invariance:
: -0.0000599656 0.0000396729 0.0000508098
Norm of the Cartesian gradient ... 0.0043807201
RMS gradient ... 0.0006530392
MAX gradient ... 0.0029557510
-------
TIMINGS
-------
Total SCF gradient time .... 0.422 sec
Densities .... 0.000 sec ( 0.1%)
One electron gradient .... 0.021 sec ( 4.9%)
RI-J Coulomb gradient .... 0.119 sec ( 28.1%)
XC gradient .... 0.249 sec ( 58.8%)
Maximum memory used throughout the entire SCFGRAD-calculation: 29.0 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 .... 15
Number of internal coordinates .... 67
Current Energy .... -420.010966298 Eh
Current gradient norm .... 0.004380720 Eh/bohr
Maximum allowed component of the step .... 0.300
Current trust radius .... 0.338
Updating the Hessian (BFGS) .... done
Forming the augmented Hessian .... done
Diagonalizing the augmented Hessian .... done
Last element of RFO vector .... 0.934739090
Lowest eigenvalues of augmented Hessian:
-0.001097530 0.007574889 0.016203737 0.025130071 0.027951790
Length of the computed step .... 0.380143319
Warning: the length of the step is outside the trust region - taking restricted step instead
The input lambda is .... 0.005480
iter: 5 x= 0.000206 g= 166.105627 f(x)= 0.271471
iter: 10 x= -0.002055 g= 26.689510 f(x)= 0.000000
The output lambda is .... -0.002055 (11 iterations)
The final length of the internal step .... 0.337500000
Converting the step to Cartesian space:
Initial RMS(Int)= 0.0412321875
Transforming coordinates:
Iter 0: RMS(Cart)= 0.0485344764 RMS(Int)= 0.7683157958
Iter 5: RMS(Cart)= 0.0000180481 RMS(Int)= 0.0000146154
done
Storing new coordinates .... done
The predicted energy change is .... -0.000604382
Previously predicted energy change .... -0.000848535
Actually observed energy change .... -0.000818078
Ratio of predicted to observed change .... 0.964106584
New trust radius .... 0.506250000
.--------------------.
----------------------|Geometry convergence|-------------------------
Item value Tolerance Converged
---------------------------------------------------------------------
Energy change -0.0008180780 0.0000050000 NO
RMS gradient 0.0003717122 0.0001000000 NO
MAX gradient 0.0021213316 0.0003000000 NO
RMS step 0.0412321875 0.0020000000 NO
MAX step 0.2463291090 0.0040000000 NO
-------------------------------------------------------------------------
........................................................
Max(Bonds) 0.0021 Max(Angles) 0.20
Max(Dihed) 14.11 Max(Improp) 0.00
---------------------------------------------------------------------
The optimization has not yet converged - more geometry cycles are needed
---------------------------------------------------------------------------
Redundant Internal Coordinates
(Angstroem and degrees)
Definition Value dE/dq Step New-Value
----------------------------------------------------------------------------
1. B(C 1,O 0) 1.3604 -0.000278 -0.0021 1.3583
2. B(C 2,C 1) 1.4102 0.000023 -0.0006 1.4096
3. B(C 3,C 2) 1.4056 -0.000184 0.0003 1.4059
4. B(C 4,C 3) 1.3976 -0.000006 -0.0004 1.3972
5. B(C 5,C 4) 1.4116 -0.000116 0.0004 1.4120
6. B(C 6,C 5) 1.4867 -0.000008 0.0001 1.4868
7. B(O 7,C 6) 1.2191 0.000010 -0.0000 1.2190
8. B(C 8,C 5) 1.4050 -0.000182 -0.0008 1.4043
9. B(C 8,C 1) 1.4075 -0.000011 0.0007 1.4082
10. B(H 9,O 0) 0.9753 0.000048 0.0002 0.9755
11. B(H 10,C 2) 1.1028 0.000014 0.0003 1.1031
12. B(H 11,C 3) 1.1007 -0.000012 -0.0000 1.1007
13. B(H 12,C 4) 1.0995 -0.000026 -0.0001 1.0994
14. B(H 13,C 6) 1.1331 -0.000055 -0.0001 1.1330
15. B(H 14,C 8) 1.1013 -0.000011 -0.0000 1.1012
16. A(C 1,O 0,H 9) 108.79 -0.000054 -0.12 108.67
17. A(O 0,C 1,C 8) 117.78 -0.000492 -0.14 117.64
18. A(C 2,C 1,C 8) 119.21 -0.000051 -0.04 119.17
19. A(O 0,C 1,C 2) 123.00 0.000540 0.20 123.20
20. A(C 1,C 2,C 3) 120.42 -0.000032 0.02 120.44
21. A(C 3,C 2,H 10) 120.03 -0.000125 -0.18 119.84
22. A(C 1,C 2,H 10) 119.55 0.000157 0.16 119.72
23. A(C 2,C 3,H 11) 119.19 -0.000017 -0.08 119.11
24. A(C 2,C 3,C 4) 120.54 0.000098 0.04 120.59
25. A(C 4,C 3,H 11) 120.27 -0.000081 0.04 120.31
26. A(C 5,C 4,H 12) 118.54 0.000035 0.03 118.57
27. A(C 3,C 4,C 5) 119.10 -0.000112 -0.08 119.02
28. A(C 3,C 4,H 12) 122.36 0.000077 0.05 122.41
29. A(C 4,C 5,C 6) 120.00 -0.000018 0.01 120.01
30. A(C 4,C 5,C 8) 120.71 0.000088 0.07 120.77
31. A(C 6,C 5,C 8) 119.28 -0.000071 -0.07 119.21
32. A(C 5,C 6,O 7) 124.76 0.000014 -0.00 124.76
33. A(O 7,C 6,H 13) 121.21 0.000039 0.03 121.24
34. A(C 5,C 6,H 13) 114.03 -0.000053 -0.03 114.00
35. A(C 5,C 8,H 14) 120.86 0.000037 -0.01 120.86
36. A(C 1,C 8,C 5) 120.01 0.000008 -0.01 120.01
37. A(C 1,C 8,H 14) 119.12 -0.000044 0.01 119.14
38. D(C 2,C 1,O 0,H 9) 15.23 0.002121 -14.11 1.12
39. D(C 8,C 1,O 0,H 9) -166.03 0.001958 -13.03 -179.06
40. D(C 3,C 2,C 1,C 8) 0.38 0.000068 -0.38 0.00
41. D(H 10,C 2,C 1,O 0) -0.63 -0.000067 0.51 -0.12
42. D(C 3,C 2,C 1,O 0) 179.11 -0.000103 0.71 179.82
43. D(H 10,C 2,C 1,C 8) -179.35 0.000104 -0.58 -179.93
44. D(C 4,C 3,C 2,C 1) -0.60 -0.000083 0.45 -0.15
45. D(H 11,C 3,C 2,H 10) -0.51 -0.000061 0.34 -0.17
46. D(H 11,C 3,C 2,C 1) 179.76 -0.000026 0.13 179.89
47. D(C 4,C 3,C 2,H 10) 179.13 -0.000118 0.65 179.79
48. D(H 12,C 4,C 3,C 2) -179.77 0.000030 -0.16 -179.93
49. D(H 12,C 4,C 3,H 11) -0.13 -0.000027 0.16 0.02
50. D(C 5,C 4,C 3,H 11) 179.90 -0.000029 0.18 180.09
51. D(C 5,C 4,C 3,C 2) 0.27 0.000028 -0.14 0.13
52. D(C 6,C 5,C 4,C 3) 179.83 -0.000006 0.03 179.87
53. D(C 8,C 5,C 4,H 12) -179.69 0.000039 -0.22 -179.91
54. D(C 8,C 5,C 4,C 3) 0.28 0.000041 -0.24 0.03
55. D(C 6,C 5,C 4,H 12) -0.13 -0.000008 0.05 -0.08
56. D(H 13,C 6,C 5,C 8) -0.37 -0.000005 0.33 -0.04
57. D(H 13,C 6,C 5,C 4) -179.94 0.000041 0.05 -179.89
58. D(O 7,C 6,C 5,C 8) 179.60 -0.000082 0.25 179.84
59. D(O 7,C 6,C 5,C 4) 0.03 -0.000036 -0.03 0.00
60. D(H 14,C 8,C 5,C 6) -0.05 -0.000005 -0.04 -0.09
61. D(H 14,C 8,C 5,C 4) 179.51 -0.000051 0.24 179.75
62. D(C 1,C 8,C 5,C 6) 179.95 -0.000009 0.04 179.99
63. D(C 1,C 8,C 5,C 4) -0.49 -0.000055 0.32 -0.18
64. D(H 14,C 8,C 1,C 2) -179.84 -0.000003 0.07 -179.77
65. D(H 14,C 8,C 1,O 0) 1.36 0.000146 -0.98 0.39
66. D(C 5,C 8,C 1,C 2) 0.16 0.000000 -0.01 0.15
67. D(C 5,C 8,C 1,O 0) -178.63 0.000149 -1.06 -179.69
----------------------------------------------------------------------------
Geometry step timings:
Preparation and reading OPT file: 0.000 s ( 0.932 %)
Internal coordinates : 0.000 s ( 1.198 %)
B/P matrices and projection : 0.001 s (26.964 %)
Hessian update/contruction : 0.000 s ( 7.301 %)
Making the step : 0.001 s (13.693 %)
Converting the step to Cartesian: 0.000 s ( 1.043 %)
Storing new data : 0.000 s ( 0.510 %)
Checking convergence : 0.000 s ( 0.621 %)
Final printing : 0.002 s (47.670 %)
Total time : 0.005 s
Time for energy+gradient : 4.166 s
Time for complete geometry iter : 4.741 s
*************************************************************
* GEOMETRY OPTIMIZATION CYCLE 17 *
*************************************************************
---------------------------------
CARTESIAN COORDINATES (ANGSTROEM)
---------------------------------
O -2.191649 -1.700211 0.393529
C -1.274536 -0.725233 0.162539
C -1.623495 0.600944 -0.163553
C -0.625521 1.565558 -0.387682
C 0.726172 1.226445 -0.287938
C 1.076847 -0.101645 0.039034
C 2.508561 -0.487462 0.148132
O 3.447664 0.269984 -0.026234
C 0.086665 -1.072289 0.261251
H -3.083908 -1.323617 0.276463
H -2.687071 0.882939 -0.242177
H -0.922799 2.594208 -0.642727
H 1.530861 1.956499 -0.455842
H 2.673514 -1.576689 0.412846
H 0.358695 -2.109431 0.512360
----------------------------
CARTESIAN COORDINATES (A.U.)
----------------------------
NO LB ZA FRAG MASS X Y Z
0 O 8.0000 0 15.999 -4.141616 -3.212934 0.743662
1 C 6.0000 0 12.011 -2.408523 -1.370492 0.307154
2 C 6.0000 0 12.011 -3.067961 1.135620 -0.309070
3 C 6.0000 0 12.011 -1.182063 2.958476 -0.732613
4 C 6.0000 0 12.011 1.372267 2.317646 -0.544123
5 C 6.0000 0 12.011 2.034945 -0.192081 0.073763
6 C 6.0000 0 12.011 4.740494 -0.921169 0.279929
7 O 8.0000 0 15.999 6.515141 0.510195 -0.049575
8 C 6.0000 0 12.011 0.163773 -2.026333 0.493693
9 H 1.0000 0 1.008 -5.827742 -2.501274 0.522439
10 H 1.0000 0 1.008 -5.077828 1.668512 -0.457649
11 H 1.0000 0 1.008 -1.743837 4.902343 -1.214578
12 H 1.0000 0 1.008 2.892908 3.697246 -0.861417
13 H 1.0000 0 1.008 5.052209 -2.979510 0.780165
14 H 1.0000 0 1.008 0.677835 -3.986247 0.968219
--------------------------------
INTERNAL COORDINATES (ANGSTROEM)
--------------------------------
O 0 0 0 0.000000000000 0.00000000 0.00000000
C 1 0 0 1.358320762064 0.00000000 0.00000000
C 2 1 0 1.409558011333 123.19645820 0.00000000
C 3 2 1 1.405939743077 120.44187712 179.82869198
C 4 3 2 1.397147157788 120.58556356 359.85232071
C 5 4 3 1.411986558717 119.01925682 0.12780151
C 6 5 4 1.486796620695 120.01476597 179.86957845
O 7 6 5 1.219032848721 124.75678099 0.00000000
C 6 5 4 1.404275990098 120.77452643 0.03218475
H 1 2 3 0.975528264938 108.66588639 1.11759646
H 3 2 1 1.103130605846 119.71511128 359.88888220
H 4 3 2 1.100701435836 119.10523496 179.89384130
H 5 4 3 1.099405933281 122.41445625 180.06693505
H 7 6 5 1.133004119690 114.00447263 180.11558275
H 9 6 5 1.101234976651 120.85587571 179.75218879
---------------------------
INTERNAL COORDINATES (A.U.)
---------------------------
O 0 0 0 0.000000000000 0.00000000 0.00000000
C 1 0 0 2.566854242320 0.00000000 0.00000000
C 2 1 0 2.663678611293 123.19645820 0.00000000
C 3 2 1 2.656841075212 120.44187712 179.82869198
C 4 3 2 2.640225497005 120.58556356 359.85232071
C 5 4 3 2.668267900754 119.01925682 0.12780151
C 6 5 4 2.809638429953 120.01476597 179.86957845
O 7 6 5 2.303638232337 124.75678099 0.00000000
C 6 5 4 2.653697037726 120.77452643 0.03218475
H 1 2 3 1.843481256632 108.66588639 1.11759646
H 3 2 1 2.084614734996 119.71511128 359.88888220
H 4 3 2 2.080024268943 119.10523496 179.89384130
H 5 4 3 2.077576123908 122.41445625 180.06693505
H 7 6 5 2.141067494819 114.00447263 180.11558275
H 9 6 5 2.081032514966 120.85587571 179.75218879
************************************************************
* 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 ... 15
Number of basis functions ... 156
Number of shells ... 72
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 ... 507
# of shells in Aux-J ... 165
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 = 72
=> 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 ... 2628
Shell pairs after pre-screening ... 2433
Total number of primitive shell pairs ... 9726
Primitive shell pairs kept ... 6555
la=0 lb=0: 719 shell pairs
la=1 lb=0: 873 shell pairs
la=1 lb=1: 283 shell pairs
la=2 lb=0: 317 shell pairs
la=2 lb=1: 200 shell pairs
la=2 lb=2: 41 shell pairs
Checking whether 4 symmetric matrices of dimension 156 fit in memory
:Max Core in MB = 4096.00
MB in use = 6.68
MB left = 4089.32
MB needed = 0.37
Data fit in memory = YES
Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.0 sec)
Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 396.950702473904 Eh
Diagonalization of the overlap matrix:
Smallest eigenvalue ... 2.807e-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 ... 0.001 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 ... 73619
Total number of batches ... 1157
Average number of points per batch ... 63
Average number of grid points per atom ... 4908
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: 19.9 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: 9.3 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 -419.9894147500793906 0.00e+00 1.58e-03 2.70e-02 5.44e-02 0.700 0.1
2 -419.9913796060097866 -1.96e-03 1.37e-03 2.39e-02 3.94e-02 0.700 0.1
***Turning on AO-DIIS***
3 -419.9928382454630764 -1.46e-03 1.01e-03 1.74e-02 2.75e-02 0.700 0.1
4 -419.9938538387983726 -1.02e-03 2.44e-03 4.12e-02 1.94e-02 0.000 0.1
*** Initializing SOSCF ***
---------------------------------------S-O-S-C-F--------------------------------------
Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec)
--------------------------------------------------------------------------------------
5 -419.9962093610660077 -2.36e-03 9.21e-05 8.88e-04 4.63e-04 0.1
*** Restarting incremental Fock matrix formation ***
6 -419.9962103963447362 -1.04e-06 1.02e-04 8.51e-04 1.33e-04 0.1
7 -419.9962094508084647 9.46e-07 6.07e-05 6.12e-04 2.89e-04 0.1
8 -419.9962109879076024 -1.54e-06 2.44e-05 1.64e-04 3.00e-05 0.1
9 -419.9962109185228201 6.94e-08 1.52e-05 1.06e-04 6.23e-05 0.1
10 -419.9962110081347646 -8.96e-08 8.57e-06 6.96e-05 1.09e-05 0.1
11 -419.9962110009810203 7.15e-09 5.59e-06 4.69e-05 2.25e-05 0.1
**** Energy Check signals convergence ****
*****************************************************
* SUCCESS *
* SCF CONVERGED AFTER 11 CYCLES *
*****************************************************
**** ENERGY FILE WAS UPDATED (orca.en.tmp) ****
----------------
TOTAL SCF ENERGY
----------------
Total Energy : -419.99621101187665 Eh -11428.67792 eV
Components:
Nuclear Repulsion : 396.95070247390390 Eh 10801.57776 eV
Electronic Energy : -816.94691348578056 Eh -22230.25568 eV
One Electron Energy: -1357.13325896275592 Eh -36929.47343 eV
Two Electron Energy: 540.18634547697536 Eh 14699.21775 eV
Virial components:
Potential Energy : -836.03837325381551 Eh -22749.76071 eV
Kinetic Energy : 416.04216224193891 Eh 11321.08279 eV
Virial Ratio : 2.00950396168655
DFT components:
N(Alpha) : 31.999978251598 electrons
N(Beta) : 31.999978251598 electrons
N(Total) : 63.999956503195 electrons
E(X) : -54.608469630752 Eh
E(C) : -2.144793482693 Eh
E(XC) : -56.753263113445 Eh
---------------
SCF CONVERGENCE
---------------
Last Energy change ... -7.1537e-09 Tolerance : 1.0000e-08
Last MAX-Density change ... 4.6925e-05 Tolerance : 1.0000e-07
Last RMS-Density change ... 5.5945e-06 Tolerance : 5.0000e-09
Last DIIS Error ... 4.6312e-04 Tolerance : 5.0000e-07
Last Orbital Gradient ... 2.2450e-05 Tolerance : 1.0000e-05
Last Orbital Rotation ... 4.7240e-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: 9.7 MB
-------------------------------------------------------------------------------
DFT DISPERSION CORRECTION
DFTD4 V3.4.0
-------------------------------------------------------------------------------
------------------------- ----------------
Dispersion correction -0.015282069
------------------------- ----------------
------------------------- --------------------
FINAL SINGLE POINT ENERGY -420.011493080530
------------------------- --------------------
************************************************************
* 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 O : -0.000291124 -0.000253343 0.000058369
2 C : -0.000257675 -0.000149700 0.000033476
3 C : -0.000276417 0.000120729 -0.000032464
4 C : -0.000137302 0.000357516 -0.000088645
5 C : 0.000075809 0.000269808 -0.000064504
6 C : 0.000225987 -0.000015030 0.000006379
7 C : 0.000371281 -0.000115691 0.000032406
8 O : 0.000346329 0.000007676 0.000001986
9 C : -0.000034615 -0.000248523 0.000059816
10 H : -0.000052297 -0.000054448 0.000012720
11 H : -0.000105919 0.000044009 -0.000011760
12 H : -0.000033753 0.000110285 -0.000027317
13 H : 0.000062895 0.000095223 -0.000022332
14 H : 0.000107078 -0.000039180 0.000010715
15 H : -0.000000277 -0.000129330 0.000031156
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 ... 0.0010194325
RMS gradient ... 0.0001519680
MAX gradient ... 0.0003712806
------------------
CARTESIAN GRADIENT
------------------
1 O : 0.001336150 -0.000003167 0.000374611
2 C : -0.001556944 0.000237320 -0.000339820
3 C : 0.000392172 -0.000451723 0.000190505
4 C : -0.000021915 -0.000314933 0.000012020
5 C : 0.000117871 0.000372789 -0.000050574
6 C : -0.000672406 -0.000159375 0.000160927
7 C : 0.000148861 -0.000162731 0.000245845
8 O : -0.000037758 0.000033061 -0.000101107
9 C : 0.000508244 -0.000091754 0.000029239
10 H : -0.000018037 0.000222084 -0.000218859
11 H : 0.000004213 0.000388712 -0.000040626
12 H : -0.000021251 -0.000055360 -0.000036824
13 H : -0.000027088 -0.000067680 0.000008394
14 H : -0.000120713 0.000078361 -0.000088961
15 H : -0.000031399 -0.000025606 -0.000144770
Difference to translation invariance:
: 0.0000000000 0.0000000000 0.0000000000
Difference to rotation invariance:
: -0.0000329010 0.0000436825 0.0000570289
Norm of the Cartesian gradient ... 0.0025249791
RMS gradient ... 0.0003764017
MAX gradient ... 0.0015569442
-------
TIMINGS
-------
Total SCF gradient time .... 0.445 sec
Densities .... 0.000 sec ( 0.1%)
One electron gradient .... 0.020 sec ( 4.5%)
RI-J Coulomb gradient .... 0.123 sec ( 27.7%)
XC gradient .... 0.267 sec ( 59.9%)
Maximum memory used throughout the entire SCFGRAD-calculation: 29.0 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 .... 15
Number of internal coordinates .... 67
Current Energy .... -420.011493081 Eh
Current gradient norm .... 0.002524979 Eh/bohr
Maximum allowed component of the step .... 0.300
Current trust radius .... 0.506
Updating the Hessian (BFGS) .... done
Forming the augmented Hessian .... done
Diagonalizing the augmented Hessian .... done
Last element of RFO vector .... 0.999667320
Lowest eigenvalues of augmented Hessian:
-0.000015967 0.008007588 0.016204350 0.025136596 0.027953127
Length of the computed step .... 0.025801025
The final length of the internal step .... 0.025801025
Converting the step to Cartesian space:
Initial RMS(Int)= 0.0031520969
Transforming coordinates:
Iter 0: RMS(Cart)= 0.0033597301 RMS(Int)= 0.7674677026
done
Storing new coordinates .... done
The predicted energy change is .... -0.000007989
Previously predicted energy change .... -0.000604382
Actually observed energy change .... -0.000526782
Ratio of predicted to observed change .... 0.871604274
New trust radius .... 0.700000000
.--------------------.
----------------------|Geometry convergence|-------------------------
Item value Tolerance Converged
---------------------------------------------------------------------
Energy change -0.0005267823 0.0000050000 NO
RMS gradient 0.0002404736 0.0001000000 NO
MAX gradient 0.0010213461 0.0003000000 NO
RMS step 0.0031520969 0.0020000000 NO
MAX step 0.0178408615 0.0040000000 NO
-------------------------------------------------------------------------
........................................................
Max(Bonds) 0.0011 Max(Angles) 0.13
Max(Dihed) 1.02 Max(Improp) 0.00
---------------------------------------------------------------------
The optimization has not yet converged - more geometry cycles are needed
---------------------------------------------------------------------------
Redundant Internal Coordinates
(Angstroem and degrees)
Definition Value dE/dq Step New-Value
----------------------------------------------------------------------------
1. B(C 1,O 0) 1.3583 -0.001021 0.0011 1.3594
2. B(C 2,C 1) 1.4096 -0.000240 0.0001 1.4096
3. B(C 3,C 2) 1.4059 -0.000163 0.0001 1.4060
4. B(C 4,C 3) 1.3971 -0.000164 0.0001 1.3972
5. B(C 5,C 4) 1.4120 -0.000009 -0.0001 1.4119
6. B(C 6,C 5) 1.4868 0.000008 -0.0001 1.4867
7. B(O 7,C 6) 1.2190 0.000005 0.0000 1.2191
8. B(C 8,C 5) 1.4043 -0.000500 0.0003 1.4046
9. B(C 8,C 1) 1.4082 0.000064 -0.0002 1.4080
10. B(H 9,O 0) 0.9755 0.000130 -0.0001 0.9754
11. B(H 10,C 2) 1.1031 0.000098 -0.0002 1.1030
12. B(H 11,C 3) 1.1007 -0.000037 0.0000 1.1007
13. B(H 12,C 4) 1.0994 -0.000066 0.0001 1.0995
14. B(H 13,C 6) 1.1330 -0.000113 0.0000 1.1330
15. B(H 14,C 8) 1.1012 -0.000017 -0.0000 1.1012
16. A(C 1,O 0,H 9) 108.67 -0.000441 0.07 108.74
17. A(O 0,C 1,C 8) 117.63 -0.000847 0.12 117.75
18. A(C 2,C 1,C 8) 119.17 -0.000056 0.02 119.19
19. A(O 0,C 1,C 2) 123.20 0.000903 -0.13 123.06
20. A(C 1,C 2,C 3) 120.44 -0.000019 0.00 120.44
21. A(C 3,C 2,H 10) 119.84 -0.000382 0.07 119.91
22. A(C 1,C 2,H 10) 119.72 0.000401 -0.07 119.65
23. A(C 2,C 3,H 11) 119.11 -0.000109 0.02 119.13
24. A(C 2,C 3,C 4) 120.59 0.000152 -0.03 120.55
25. A(C 4,C 3,H 11) 120.31 -0.000043 0.01 120.32
26. A(C 5,C 4,H 12) 118.57 0.000094 -0.02 118.55
27. A(C 3,C 4,C 5) 119.02 -0.000255 0.05 119.07
28. A(C 3,C 4,H 12) 122.41 0.000161 -0.03 122.39
29. A(C 4,C 5,C 6) 120.01 0.000029 -0.00 120.01
30. A(C 4,C 5,C 8) 120.77 0.000204 -0.03 120.74
31. A(C 6,C 5,C 8) 119.21 -0.000233 0.03 119.25
32. A(C 5,C 6,O 7) 124.76 -0.000026 -0.01 124.75
33. A(O 7,C 6,H 13) 121.24 0.000127 -0.02 121.22
34. A(C 5,C 6,H 13) 114.00 -0.000101 0.03 114.03
35. A(C 5,C 8,H 14) 120.86 0.000045 -0.01 120.85
36. A(C 1,C 8,C 5) 120.01 -0.000026 0.00 120.01
37. A(C 1,C 8,H 14) 119.13 -0.000019 0.01 119.14
38. D(C 2,C 1,O 0,H 9) 1.12 0.000168 -1.02 0.10
39. D(C 8,C 1,O 0,H 9) -179.06 0.000107 -0.84 -179.90
40. D(C 3,C 2,C 1,C 8) 0.01 0.000018 -0.05 -0.05
41. D(H 10,C 2,C 1,O 0) -0.11 -0.000038 0.11 -0.00
42. D(C 3,C 2,C 1,O 0) 179.83 -0.000045 0.13 179.96
43. D(H 10,C 2,C 1,C 8) -179.93 0.000025 -0.07 -180.01
44. D(C 4,C 3,C 2,C 1) -0.15 -0.000060 0.14 -0.01
45. D(H 11,C 3,C 2,H 10) -0.17 -0.000041 0.10 -0.07
46. D(H 11,C 3,C 2,C 1) 179.89 -0.000034 0.08 179.97
47. D(C 4,C 3,C 2,H 10) 179.79 -0.000066 0.16 179.95
48. D(H 12,C 4,C 3,C 2) -179.93 0.000021 -0.04 -179.98
49. D(H 12,C 4,C 3,H 11) 0.02 -0.000006 0.02 0.04
50. D(C 5,C 4,C 3,H 11) -179.91 0.000017 -0.03 -179.94
51. D(C 5,C 4,C 3,C 2) 0.13 0.000043 -0.09 0.03
52. D(C 6,C 5,C 4,C 3) 179.87 -0.000031 0.08 179.95
53. D(C 8,C 5,C 4,H 12) -179.91 0.000036 -0.09 -180.00
54. D(C 8,C 5,C 4,C 3) 0.03 0.000014 -0.04 -0.01
55. D(C 6,C 5,C 4,H 12) -0.07 -0.000009 0.03 -0.04
56. D(H 13,C 6,C 5,C 8) -0.04 0.000044 0.08 0.04
57. D(H 13,C 6,C 5,C 4) -179.88 0.000088 -0.04 -179.92
58. D(O 7,C 6,C 5,C 8) 179.84 -0.000106 0.11 179.95
59. D(O 7,C 6,C 5,C 4) 0.00 -0.000062 -0.01 -0.01
60. D(H 14,C 8,C 5,C 6) -0.09 -0.000028 0.04 -0.05
61. D(H 14,C 8,C 5,C 4) 179.75 -0.000072 0.16 179.91
62. D(C 1,C 8,C 5,C 6) 179.99 -0.000011 0.01 179.99
63. D(C 1,C 8,C 5,C 4) -0.17 -0.000055 0.13 -0.05
64. D(H 14,C 8,C 1,C 2) -179.77 0.000055 -0.11 -179.89
65. D(H 14,C 8,C 1,O 0) 0.39 0.000111 -0.29 0.11
66. D(C 5,C 8,C 1,C 2) 0.15 0.000039 -0.08 0.07
67. D(C 5,C 8,C 1,O 0) -179.68 0.000095 -0.25 -179.93
----------------------------------------------------------------------------
Geometry step timings:
Preparation and reading OPT file: 0.000 s ( 0.304 %)
Internal coordinates : 0.000 s ( 0.344 %)
B/P matrices and projection : 0.000 s ( 7.374 %)
Hessian update/contruction : 0.000 s ( 3.444 %)
Making the step : 0.000 s ( 7.455 %)
Converting the step to Cartesian: 0.000 s ( 0.648 %)
Storing new data : 0.000 s ( 0.446 %)
Checking convergence : 0.000 s ( 0.567 %)
Final printing : 0.004 s (79.417 %)
Total time : 0.005 s
Time for energy+gradient : 4.157 s
Time for complete geometry iter : 4.714 s
*************************************************************
* GEOMETRY OPTIMIZATION CYCLE 18 *
*************************************************************
---------------------------------
CARTESIAN COORDINATES (ANGSTROEM)
---------------------------------
O -2.194064 -1.700713 0.387910
C -1.274065 -0.725820 0.161452
C -1.623284 0.600331 -0.164747
C -0.625512 1.565678 -0.387080
C 0.726147 1.225844 -0.288092
C 1.077460 -0.102199 0.038004
C 2.509288 -0.487112 0.147811
O 3.447944 0.271211 -0.025471
C 0.086903 -1.072755 0.261121
H -3.086098 -1.320057 0.283716
H -2.687088 0.880380 -0.244899
H -0.922653 2.594651 -0.640979
H 1.530795 1.956204 -0.455307
H 2.675294 -1.576217 0.412407
H 0.358934 -2.109426 0.514156
----------------------------
CARTESIAN COORDINATES (A.U.)
----------------------------
NO LB ZA FRAG MASS X Y Z
0 O 8.0000 0 15.999 -4.146181 -3.213881 0.733044
1 C 6.0000 0 12.011 -2.407635 -1.371601 0.305101
2 C 6.0000 0 12.011 -3.067562 1.134461 -0.311327
3 C 6.0000 0 12.011 -1.182046 2.958702 -0.731476
4 C 6.0000 0 12.011 1.372218 2.316510 -0.544416
5 C 6.0000 0 12.011 2.036104 -0.193127 0.071817
6 C 6.0000 0 12.011 4.741867 -0.920507 0.279322
7 O 8.0000 0 15.999 6.515669 0.512514 -0.048134
8 C 6.0000 0 12.011 0.164223 -2.027214 0.493447
9 H 1.0000 0 1.008 -5.831879 -2.494545 0.536146
10 H 1.0000 0 1.008 -5.077860 1.663676 -0.462793
11 H 1.0000 0 1.008 -1.743562 4.903180 -1.211275
12 H 1.0000 0 1.008 2.892784 3.696689 -0.860406
13 H 1.0000 0 1.008 5.055573 -2.978618 0.779335
14 H 1.0000 0 1.008 0.678288 -3.986238 0.971614
--------------------------------
INTERNAL COORDINATES (ANGSTROEM)
--------------------------------
O 0 0 0 0.000000000000 0.00000000 0.00000000
C 1 0 0 1.359447298715 0.00000000 0.00000000
C 2 1 0 1.409622630905 123.06236178 0.00000000
C 3 2 1 1.406013854715 120.44515101 179.95761213
C 4 3 2 1.397234971230 120.55101239 0.00000000
C 5 4 3 1.411898687355 119.06769144 0.03367729
C 6 5 4 1.486723375808 120.01441009 179.95281548
O 7 6 5 1.219079351144 124.74987045 0.00000000
C 6 5 4 1.404622789060 120.74039742 0.00000000
H 1 2 3 0.975437681448 108.73763073 0.09550354
H 3 2 1 1.102964444765 119.64532534 0.00000000
H 4 3 2 1.100701601321 119.12683347 179.97212275
H 5 4 3 1.099474727229 122.38706595 180.02351714
H 7 6 5 1.133013456640 114.03048669 180.07677288
H 9 6 5 1.101232864958 120.84765954 179.91229152
---------------------------
INTERNAL COORDINATES (A.U.)
---------------------------
O 0 0 0 0.000000000000 0.00000000 0.00000000
C 1 0 0 2.568983088071 0.00000000 0.00000000
C 2 1 0 2.663800724587 123.06236178 0.00000000
C 3 2 1 2.656981125910 120.44515101 179.95761213
C 4 3 2 2.640391440363 120.55101239 0.00000000
C 5 4 3 2.668101847943 119.06769144 0.03367729
C 6 5 4 2.809500017177 120.01441009 179.95281548
O 7 6 5 2.303726109180 124.74987045 0.00000000
C 6 5 4 2.654352392788 120.74039742 0.00000000
H 1 2 3 1.843310078644 108.73763073 0.09550354
H 3 2 1 2.084300736059 119.64532534 0.00000000
H 4 3 2 2.080024581666 119.12683347 179.97212275
H 5 4 3 2.077706125630 122.38706595 180.02351714
H 7 6 5 2.141085139098 114.03048669 180.07677288
H 9 6 5 2.081028524444 120.84765954 179.91229152
************************************************************
* 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 ... 15
Number of basis functions ... 156
Number of shells ... 72
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 ... 507
# of shells in Aux-J ... 165
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 = 72
=> 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 ... 2628
Shell pairs after pre-screening ... 2433
Total number of primitive shell pairs ... 9726
Primitive shell pairs kept ... 6555
la=0 lb=0: 719 shell pairs
la=1 lb=0: 873 shell pairs
la=1 lb=1: 283 shell pairs
la=2 lb=0: 317 shell pairs
la=2 lb=1: 200 shell pairs
la=2 lb=2: 41 shell pairs
Checking whether 4 symmetric matrices of dimension 156 fit in memory
:Max Core in MB = 4096.00
MB in use = 6.68
MB left = 4089.32
MB needed = 0.37
Data fit in memory = YES
Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.0 sec)
Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 396.902595544031 Eh
Diagonalization of the overlap matrix:
Smallest eigenvalue ... 2.807e-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 ... 73617
Total number of batches ... 1157
Average number of points per batch ... 63
Average number of grid points per atom ... 4908
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: 19.9 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: 9.3 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 -419.9961863229301002 0.00e+00 1.16e-04 1.79e-03 3.65e-03 0.700 0.1
*** Initializing SOSCF ***
---------------------------------------S-O-S-C-F--------------------------------------
Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec)
--------------------------------------------------------------------------------------
2 -419.9961968043648426 -1.05e-05 3.39e-04 5.26e-03 2.65e-03 0.1
*** Restarting incremental Fock matrix formation ***
3 -419.9962223928036451 -2.56e-05 5.91e-05 5.29e-04 1.12e-04 0.1
4 -419.9962226341834253 -2.41e-07 2.97e-05 2.48e-04 5.99e-05 0.1
5 -419.9962226298234214 4.36e-09 2.21e-05 1.35e-04 8.14e-05 0.1
**** Energy Check signals convergence ****
*****************************************************
* SUCCESS *
* SCF CONVERGED AFTER 5 CYCLES *
*****************************************************
**** ENERGY FILE WAS UPDATED (orca.en.tmp) ****
----------------
TOTAL SCF ENERGY
----------------
Total Energy : -419.99622270782760 Eh -11428.67824 eV
Components:
Nuclear Repulsion : 396.90259554403070 Eh 10800.26870 eV
Electronic Energy : -816.89881825185830 Eh -22228.94694 eV
One Electron Energy: -1357.03677491783287 Eh -36926.84797 eV
Two Electron Energy: 540.13795666597457 Eh 14697.90103 eV
Virial components:
Potential Energy : -836.03476764895299 Eh -22749.66260 eV
Kinetic Energy : 416.03854494112545 Eh 11320.98436 eV
Virial Ratio : 2.00951276706167
DFT components:
N(Alpha) : 31.999978444195 electrons
N(Beta) : 31.999978444195 electrons
N(Total) : 63.999956888390 electrons
E(X) : -54.607765967869 Eh
E(C) : -2.144724060168 Eh
E(XC) : -56.752490028038 Eh
---------------
SCF CONVERGENCE
---------------
Last Energy change ... -4.3600e-09 Tolerance : 1.0000e-08
Last MAX-Density change ... 1.3512e-04 Tolerance : 1.0000e-07
Last RMS-Density change ... 2.2081e-05 Tolerance : 5.0000e-09
Last DIIS Error ... 2.6460e-03 Tolerance : 5.0000e-07
Last Orbital Gradient ... 8.1441e-05 Tolerance : 1.0000e-05
Last Orbital Rotation ... 1.7363e-04 Tolerance : 1.0000e-05
Total SCF time: 0 days 0 hours 0 min 0 sec
Finished LeanSCF after 0.8 sec
Maximum memory used throughout the entire LEANSCF-calculation: 9.8 MB
-------------------------------------------------------------------------------
DFT DISPERSION CORRECTION
DFTD4 V3.4.0
-------------------------------------------------------------------------------
------------------------- ----------------
Dispersion correction -0.015280461
------------------------- ----------------
------------------------- --------------------
FINAL SINGLE POINT ENERGY -420.011503169115
------------------------- --------------------
************************************************************
* 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 O : -0.000291312 -0.000252962 0.000058018
2 C : -0.000257578 -0.000149739 0.000033328
3 C : -0.000276350 0.000120612 -0.000032548
4 C : -0.000137287 0.000357589 -0.000088390
5 C : 0.000075709 0.000269626 -0.000064383
6 C : 0.000226009 -0.000015202 0.000006406
7 C : 0.000371235 -0.000115583 0.000032391
8 O : 0.000346238 0.000007847 0.000002104
9 C : -0.000034445 -0.000248603 0.000059841
10 H : -0.000052348 -0.000054435 0.000012622
11 H : -0.000105893 0.000043808 -0.000011873
12 H : -0.000033750 0.000110320 -0.000027203
13 H : 0.000062897 0.000095191 -0.000022289
14 H : 0.000107054 -0.000039128 0.000010707
15 H : -0.000000179 -0.000129340 0.000031269
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 ... 0.0010192083
RMS gradient ... 0.0001519346
MAX gradient ... 0.0003712349
------------------
CARTESIAN GRADIENT
------------------
1 O : 0.000349996 -0.000243244 0.000113948
2 C : -0.000542654 0.000502719 -0.000123221
3 C : 0.000129860 -0.000489343 0.000083453
4 C : 0.000074721 -0.000105236 0.000042565
5 C : 0.000006007 0.000166266 -0.000043117
6 C : -0.000314572 -0.000090724 -0.000000922
7 C : 0.000048360 -0.000157546 0.000205020
8 O : 0.000014570 0.000054343 -0.000076140
9 C : 0.000408391 0.000068551 0.000018769
10 H : -0.000093039 0.000069189 -0.000036955
11 H : 0.000069251 0.000241443 -0.000041125
12 H : -0.000032951 -0.000040689 -0.000021247
13 H : -0.000012625 -0.000046496 0.000018150
14 H : -0.000067691 0.000071409 -0.000075062
15 H : -0.000037625 -0.000000643 -0.000064116
Difference to translation invariance:
: 0.0000000000 0.0000000000 0.0000000000
Difference to rotation invariance:
: -0.0000404820 0.0000369587 0.0000646221
Norm of the Cartesian gradient ... 0.0012376513
RMS gradient ... 0.0001844982
MAX gradient ... 0.0005426544
-------
TIMINGS
-------
Total SCF gradient time .... 0.537 sec
Densities .... 0.000 sec ( 0.1%)
One electron gradient .... 0.020 sec ( 3.7%)
RI-J Coulomb gradient .... 0.141 sec ( 26.3%)
XC gradient .... 0.341 sec ( 63.5%)
Maximum memory used throughout the entire SCFGRAD-calculation: 29.0 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 .... 15
Number of internal coordinates .... 67
Current Energy .... -420.011503169 Eh
Current gradient norm .... 0.001237651 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 .... 0.999969732
Lowest eigenvalues of augmented Hessian:
-0.000003327 0.008082990 0.016205939 0.024904395 0.027432249
Length of the computed step .... 0.007780685
The final length of the internal step .... 0.007780685
Converting the step to Cartesian space:
Initial RMS(Int)= 0.0009505620
Transforming coordinates:
Iter 0: RMS(Cart)= 0.0013469278 RMS(Int)= 2.1706789059
done
Storing new coordinates .... done
The predicted energy change is .... -0.000001664
Previously predicted energy change .... -0.000007989
Actually observed energy change .... -0.000010089
Ratio of predicted to observed change .... 1.262818546
New trust radius .... 0.700000000
.--------------------.
----------------------|Geometry convergence|-------------------------
Item value Tolerance Converged
---------------------------------------------------------------------
Energy change -0.0000100886 0.0000050000 NO
RMS gradient 0.0001062783 0.0001000000 NO
MAX gradient 0.0004159027 0.0003000000 NO
RMS step 0.0009505620 0.0020000000 YES
MAX step 0.0037280984 0.0040000000 YES
-------------------------------------------------------------------------
........................................................
Max(Bonds) 0.0003 Max(Angles) 0.10
Max(Dihed) 0.21 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,O 0) 1.3594 -0.000037 0.0002 1.3597
2. B(C 2,C 1) 1.4096 -0.000276 0.0003 1.4099
3. B(C 3,C 2) 1.4060 -0.000026 0.0000 1.4060
4. B(C 4,C 3) 1.3972 -0.000120 0.0001 1.3974
5. B(C 5,C 4) 1.4119 -0.000049 0.0000 1.4119
6. B(C 6,C 5) 1.4867 0.000008 -0.0000 1.4867
7. B(O 7,C 6) 1.2191 0.000055 -0.0000 1.2191
8. B(C 8,C 5) 1.4046 -0.000287 0.0003 1.4050
9. B(C 8,C 1) 1.4080 0.000147 -0.0002 1.4078
10. B(H 9,O 0) 0.9754 0.000117 -0.0002 0.9753
11. B(H 10,C 2) 1.1030 -0.000003 -0.0000 1.1029
12. B(H 11,C 3) 1.1007 -0.000024 0.0000 1.1007
13. B(H 12,C 4) 1.0995 -0.000043 0.0001 1.0995
14. B(H 13,C 6) 1.1330 -0.000095 0.0001 1.1332
15. B(H 14,C 8) 1.1012 -0.000024 0.0000 1.1013
16. A(C 1,O 0,H 9) 108.74 -0.000060 0.02 108.76
17. A(O 0,C 1,C 8) 117.75 -0.000330 0.08 117.83
18. A(C 2,C 1,C 8) 119.19 -0.000086 0.02 119.20
19. A(O 0,C 1,C 2) 123.06 0.000416 -0.10 122.96
20. A(C 1,C 2,C 3) 120.45 0.000007 -0.00 120.44
21. A(C 3,C 2,H 10) 119.91 -0.000270 0.07 119.98
22. A(C 1,C 2,H 10) 119.65 0.000262 -0.07 119.58
23. A(C 2,C 3,H 11) 119.13 -0.000091 0.02 119.15
24. A(C 2,C 3,C 4) 120.55 0.000099 -0.02 120.53
25. A(C 4,C 3,H 11) 120.32 -0.000008 0.00 120.32
26. A(C 5,C 4,H 12) 118.55 0.000034 -0.01 118.54
27. A(C 3,C 4,C 5) 119.07 -0.000129 0.03 119.10
28. A(C 3,C 4,H 12) 122.39 0.000094 -0.02 122.36
29. A(C 4,C 5,C 6) 120.01 0.000042 -0.01 120.01
30. A(C 4,C 5,C 8) 120.74 0.000065 -0.02 120.72
31. A(C 6,C 5,C 8) 119.25 -0.000107 0.02 119.27
32. A(C 5,C 6,O 7) 124.75 -0.000028 0.00 124.75
33. A(O 7,C 6,H 13) 121.22 0.000074 -0.02 121.20
34. A(C 5,C 6,H 13) 114.03 -0.000045 0.01 114.04
35. A(C 5,C 8,H 14) 120.85 0.000014 -0.01 120.84
36. A(C 1,C 8,C 5) 120.01 0.000044 -0.01 120.00
37. A(C 1,C 8,H 14) 119.14 -0.000058 0.01 119.16
38. D(C 2,C 1,O 0,H 9) 0.10 0.000015 -0.21 -0.12
39. D(C 8,C 1,O 0,H 9) -179.90 0.000019 -0.19 -180.09
40. D(C 3,C 2,C 1,C 8) -0.05 -0.000010 0.02 -0.03
41. D(H 10,C 2,C 1,O 0) -0.00 0.000001 0.01 0.01
42. D(C 3,C 2,C 1,O 0) 179.96 -0.000007 0.04 180.00
43. D(H 10,C 2,C 1,C 8) 179.99 -0.000002 -0.01 179.99
44. D(C 4,C 3,C 2,C 1) -0.01 -0.000006 0.03 0.03
45. D(H 11,C 3,C 2,H 10) -0.07 -0.000017 0.06 -0.01
46. D(H 11,C 3,C 2,C 1) 179.97 -0.000009 0.04 180.01
47. D(C 4,C 3,C 2,H 10) 179.95 -0.000013 0.06 180.01
48. D(H 12,C 4,C 3,C 2) -179.98 0.000005 -0.02 -179.99
49. D(H 12,C 4,C 3,H 11) 0.04 0.000009 -0.02 0.03
50. D(C 5,C 4,C 3,H 11) -179.95 0.000016 -0.05 -179.99
51. D(C 5,C 4,C 3,C 2) 0.03 0.000012 -0.04 -0.01
52. D(C 6,C 5,C 4,C 3) 179.95 -0.000012 0.05 180.00
53. D(C 8,C 5,C 4,H 12) -180.00 0.000004 -0.02 -180.02
54. D(C 8,C 5,C 4,C 3) -0.01 -0.000003 0.00 -0.00
55. D(C 6,C 5,C 4,H 12) -0.04 -0.000005 0.02 -0.01
56. D(H 13,C 6,C 5,C 8) 0.04 0.000051 -0.01 0.03
57. D(H 13,C 6,C 5,C 4) -179.92 0.000059 -0.05 -179.98
58. D(O 7,C 6,C 5,C 8) 179.95 -0.000062 0.07 180.02
59. D(O 7,C 6,C 5,C 4) -0.01 -0.000053 0.02 0.01
60. D(H 14,C 8,C 5,C 6) -0.05 -0.000020 0.05 0.00
61. D(H 14,C 8,C 5,C 4) 179.91 -0.000028 0.10 180.01
62. D(C 1,C 8,C 5,C 6) 179.99 -0.000004 0.00 180.00
63. D(C 1,C 8,C 5,C 4) -0.05 -0.000013 0.05 0.00
64. D(H 14,C 8,C 1,C 2) -179.89 0.000035 -0.11 -179.99
65. D(H 14,C 8,C 1,O 0) 0.11 0.000031 -0.13 -0.02
66. D(C 5,C 8,C 1,C 2) 0.07 0.000020 -0.06 0.01
67. D(C 5,C 8,C 1,O 0) -179.93 0.000016 -0.08 -180.01
----------------------------------------------------------------------------
Geometry step timings:
Preparation and reading OPT file: 0.000 s ( 0.359 %)
Internal coordinates : 0.000 s ( 0.380 %)
B/P matrices and projection : 0.000 s ( 8.951 %)
Hessian update/contruction : 0.000 s ( 3.948 %)
Making the step : 0.000 s ( 7.030 %)
Converting the step to Cartesian: 0.000 s ( 0.633 %)
Storing new data : 0.000 s ( 0.464 %)
Checking convergence : 0.000 s ( 0.528 %)
Final printing : 0.004 s (77.665 %)
Total time : 0.005 s
Time for energy+gradient : 3.798 s
Time for complete geometry iter : 4.383 s
*************************************************************
* GEOMETRY OPTIMIZATION CYCLE 19 *
*************************************************************
---------------------------------
CARTESIAN COORDINATES (ANGSTROEM)
---------------------------------
O -2.195413 -1.700264 0.386101
C -1.273719 -0.726297 0.161063
C -1.623253 0.600167 -0.164773
C -0.625640 1.565757 -0.386822
C 0.726056 1.225351 -0.288508
C 1.077776 -0.102648 0.037389
C 2.509734 -0.486885 0.147367
O 3.448079 0.271935 -0.025227
C 0.086968 -1.073306 0.261069
H -3.086857 -1.317909 0.284601
H -2.687426 0.878683 -0.244938
H -0.922548 2.595044 -0.639831
H 1.530668 1.955849 -0.455772
H 2.676494 -1.575834 0.412752
H 0.359082 -2.109642 0.515527
----------------------------
CARTESIAN COORDINATES (A.U.)
----------------------------
NO LB ZA FRAG MASS X Y Z
0 O 8.0000 0 15.999 -4.148729 -3.213033 0.729625
1 C 6.0000 0 12.011 -2.406980 -1.372503 0.304365
2 C 6.0000 0 12.011 -3.067503 1.134151 -0.311375
3 C 6.0000 0 12.011 -1.182289 2.958852 -0.730988
4 C 6.0000 0 12.011 1.372047 2.315577 -0.545200
5 C 6.0000 0 12.011 2.036702 -0.193977 0.070656
6 C 6.0000 0 12.011 4.742710 -0.920079 0.278484
7 O 8.0000 0 15.999 6.515925 0.513883 -0.047672
8 C 6.0000 0 12.011 0.164346 -2.028255 0.493349
9 H 1.0000 0 1.008 -5.833314 -2.490487 0.537819
10 H 1.0000 0 1.008 -5.078499 1.660471 -0.462865
11 H 1.0000 0 1.008 -1.743364 4.903922 -1.209105
12 H 1.0000 0 1.008 2.892543 3.696019 -0.861285
13 H 1.0000 0 1.008 5.057840 -2.977894 0.779989
14 H 1.0000 0 1.008 0.678566 -3.986647 0.974205
--------------------------------
INTERNAL COORDINATES (ANGSTROEM)
--------------------------------
O 0 0 0 0.000000000000 0.00000000 0.00000000
C 1 0 0 1.359695794675 0.00000000 0.00000000
C 2 1 0 1.409911144956 122.96415057 0.00000000
C 3 2 1 1.406023171535 120.44451514 179.99809356
C 4 3 2 1.397363731573 120.52612606 0.02607416
C 5 4 3 1.411912509719 119.10000837 0.00000000
C 6 5 4 1.486686381173 120.00693177 180.00444394
O 7 6 5 1.219051800839 124.75347054 0.00000000
C 6 5 4 1.404959524277 120.72314942 0.00000000
H 1 2 3 0.975279425135 108.75641116 359.88194000
H 3 2 1 1.102933374478 119.57579355 0.00000000
H 4 3 2 1.100726465361 119.14978405 180.00801176
H 5 4 3 1.099547819209 122.36463686 180.00815540
H 7 6 5 1.133158345854 114.04407613 180.02226178
H 9 6 5 1.101266074061 120.84237194 180.00964129
---------------------------
INTERNAL COORDINATES (A.U.)
---------------------------
O 0 0 0 0.000000000000 0.00000000 0.00000000
C 1 0 0 2.569452677380 0.00000000 0.00000000
C 2 1 0 2.664345937129 122.96415057 0.00000000
C 3 2 1 2.656998732149 120.44451514 179.99809356
C 4 3 2 2.640634762146 120.52612606 0.02607416
C 5 4 3 2.668127968426 119.10000837 0.00000000
C 6 5 4 2.809430107448 120.00693177 180.00444394
O 7 6 5 2.303674046650 124.75347054 0.00000000
C 6 5 4 2.654988730128 120.72314942 0.00000000
H 1 2 3 1.843011017552 108.75641116 359.88194000
H 3 2 1 2.084242021725 119.57579355 0.00000000
H 4 3 2 2.080071567892 119.14978405 180.00801176
H 5 4 3 2.077844249454 122.36463686 180.00815540
H 7 6 5 2.141358940031 114.04407613 180.02226178
H 9 6 5 2.081091280555 120.84237194 180.00964129
************************************************************
* 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 ... 15
Number of basis functions ... 156
Number of shells ... 72
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 ... 507
# of shells in Aux-J ... 165
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 = 72
=> 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 ... 2628
Shell pairs after pre-screening ... 2431
Total number of primitive shell pairs ... 9726
Primitive shell pairs kept ... 6552
la=0 lb=0: 718 shell pairs
la=1 lb=0: 872 shell pairs
la=1 lb=1: 283 shell pairs
la=2 lb=0: 317 shell pairs
la=2 lb=1: 200 shell pairs
la=2 lb=2: 41 shell pairs
Checking whether 4 symmetric matrices of dimension 156 fit in memory
:Max Core in MB = 4096.00
MB in use = 6.67
MB left = 4089.33
MB needed = 0.37
Data fit in memory = YES
Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.0 sec)
Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 396.879282333356 Eh
Diagonalization of the overlap matrix:
Smallest eigenvalue ... 2.809e-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 ... 73615
Total number of batches ... 1157
Average number of points per batch ... 63
Average number of grid points per atom ... 4908
Grids setup in 0.3 sec
Initializing property integral containers ... done ( 0.0 sec)
SHARK setup successfully completed in 0.4 seconds
Maximum memory used throughout the entire STARTUP-calculation: 19.9 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: 9.3 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 -419.9962216556042449 0.00e+00 1.40e-04 1.22e-03 4.39e-05 0.1
*** Restarting incremental Fock matrix formation ***
2 -419.9962253172476494 -3.66e-06 5.11e-05 3.41e-04 4.10e-05 0.1
3 -419.9962254895892784 -1.72e-07 3.54e-05 2.46e-04 7.23e-05 0.1
4 -419.9962254409418847 4.86e-08 2.80e-05 1.57e-04 8.34e-05 0.1
5 -419.9962255785283105 -1.38e-07 6.61e-06 5.28e-05 8.43e-06 0.1
6 -419.9962255720952271 6.43e-09 4.65e-06 3.70e-05 1.75e-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 : -419.99622558121712 Eh -11428.67832 eV
Components:
Nuclear Repulsion : 396.87928233335595 Eh 10799.63432 eV
Electronic Energy : -816.87550791457306 Eh -22228.31264 eV
One Electron Energy: -1356.99087824186358 Eh -36925.59906 eV
Two Electron Energy: 540.11537032729052 Eh 14697.28642 eV
Virial components:
Potential Energy : -836.03321949619180 Eh -22749.62047 eV
Kinetic Energy : 416.03699391497463 Eh 11320.94215 eV
Virial Ratio : 2.00951653752948
DFT components:
N(Alpha) : 31.999978530233 electrons
N(Beta) : 31.999978530233 electrons
N(Total) : 63.999957060465 electrons
E(X) : -54.607428283385 Eh
E(C) : -2.144694105350 Eh
E(XC) : -56.752122388735 Eh
---------------
SCF CONVERGENCE
---------------
Last Energy change ... -6.4331e-09 Tolerance : 1.0000e-08
Last MAX-Density change ... 3.6986e-05 Tolerance : 1.0000e-07
Last RMS-Density change ... 4.6462e-06 Tolerance : 5.0000e-09
Last DIIS Error ... 7.5118e-04 Tolerance : 5.0000e-07
Last Orbital Gradient ... 1.7544e-05 Tolerance : 1.0000e-05
Last Orbital Rotation ... 2.0002e-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: 9.8 MB
-------------------------------------------------------------------------------
DFT DISPERSION CORRECTION
DFTD4 V3.4.0
-------------------------------------------------------------------------------
------------------------- ----------------
Dispersion correction -0.015279569
------------------------- ----------------
------------------------- --------------------
FINAL SINGLE POINT ENERGY -420.011505150197
------------------------- --------------------
************************************************************
* 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 O : -0.000291458 -0.000252682 0.000057853
2 C : -0.000257512 -0.000149780 0.000033284
3 C : -0.000276353 0.000120539 -0.000032493
4 C : -0.000137256 0.000357696 -0.000088298
5 C : 0.000075678 0.000269533 -0.000064429
6 C : 0.000226054 -0.000015337 0.000006362
7 C : 0.000371229 -0.000115500 0.000032336
8 O : 0.000346172 0.000007958 0.000002163
9 C : -0.000034359 -0.000248749 0.000059870
10 H : -0.000052385 -0.000054428 0.000012583
11 H : -0.000105879 0.000043666 -0.000011850
12 H : -0.000033739 0.000110342 -0.000027137
13 H : 0.000062893 0.000095162 -0.000022307
14 H : 0.000107038 -0.000039077 0.000010713
15 H : -0.000000121 -0.000129342 0.000031350
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 ... 0.0010191531
RMS gradient ... 0.0001519264
MAX gradient ... 0.0003712289
------------------
CARTESIAN GRADIENT
------------------
1 O : -0.000103825 -0.000139973 0.000004550
2 C : -0.000035220 0.000295392 -0.000029935
3 C : -0.000070332 -0.000328996 0.000060067
4 C : 0.000094083 0.000014598 0.000016392
5 C : -0.000045224 0.000100724 -0.000042092
6 C : -0.000059070 -0.000074295 -0.000010499
7 C : 0.000049186 -0.000039702 0.000035397
8 O : -0.000005825 0.000014550 -0.000010145
9 C : 0.000191775 0.000070290 -0.000002729
10 H : -0.000007985 -0.000019957 0.000018616
11 H : 0.000062861 0.000121092 -0.000032671
12 H : -0.000031240 -0.000013683 -0.000004399
13 H : 0.000014049 -0.000010730 0.000011164
14 H : -0.000020512 0.000013188 -0.000013658
15 H : -0.000032723 -0.000002498 -0.000000057
Difference to translation invariance:
: 0.0000000000 0.0000000000 0.0000000000
Difference to rotation invariance:
: -0.0000337824 0.0000402289 0.0000612696
Norm of the Cartesian gradient ... 0.0005833394
RMS gradient ... 0.0000869591
MAX gradient ... 0.0003289961
-------
TIMINGS
-------
Total SCF gradient time .... 0.399 sec
Densities .... 0.000 sec ( 0.1%)
One electron gradient .... 0.019 sec ( 4.8%)
RI-J Coulomb gradient .... 0.110 sec ( 27.6%)
XC gradient .... 0.239 sec ( 59.9%)
Maximum memory used throughout the entire SCFGRAD-calculation: 29.0 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 .... 15
Number of internal coordinates .... 67
Current Energy .... -420.011505150 Eh
Current gradient norm .... 0.000583339 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 .... 0.999997442
Lowest eigenvalues of augmented Hessian:
-0.000000561 0.008593678 0.016211257 0.025024029 0.026915036
Length of the computed step .... 0.002261761
The final length of the internal step .... 0.002261761
Converting the step to Cartesian space:
Initial RMS(Int)= 0.0002763181
Transforming coordinates:
Iter 0: RMS(Cart)= 0.0005034639 RMS(Int)= 1.0854983226
done
Storing new coordinates .... done
The predicted energy change is .... -0.000000280
Previously predicted energy change .... -0.000001664
Actually observed energy change .... -0.000001981
Ratio of predicted to observed change .... 1.190735731
New trust radius .... 0.700000000
.--------------------.
----------------------|Geometry convergence|-------------------------
Item value Tolerance Converged
---------------------------------------------------------------------
Energy change -0.0000019811 0.0000050000 YES
RMS gradient 0.0000484021 0.0001000000 YES
MAX gradient 0.0001934364 0.0003000000 YES
RMS step 0.0002763181 0.0020000000 YES
MAX step 0.0010279313 0.0040000000 YES
-------------------------------------------------------------------------
........................................................
Max(Bonds) 0.0002 Max(Angles) 0.04
Max(Dihed) 0.06 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,O 0) 1.3597 0.000193 -0.0001 1.3596
2. B(C 2,C 1) 1.4099 -0.000151 0.0002 1.4101
3. B(C 3,C 2) 1.4060 0.000067 -0.0001 1.4060
4. B(C 4,C 3) 1.3974 -0.000043 0.0001 1.3974
5. B(C 5,C 4) 1.4119 0.000033 -0.0000 1.4119
6. B(C 6,C 5) 1.4867 0.000026 -0.0000 1.4866
7. B(O 7,C 6) 1.2191 0.000005 -0.0000 1.2190
8. B(C 8,C 5) 1.4050 -0.000066 0.0001 1.4051
9. B(C 8,C 1) 1.4078 0.000112 -0.0002 1.4076
10. B(H 9,O 0) 0.9753 -0.000001 -0.0000 0.9753
11. B(H 10,C 2) 1.1029 -0.000028 0.0000 1.1030
12. B(H 11,C 3) 1.1007 -0.000003 0.0000 1.1007
13. B(H 12,C 4) 1.0995 0.000002 0.0000 1.0996
14. B(H 13,C 6) 1.1332 -0.000018 0.0000 1.1332
15. B(H 14,C 8) 1.1013 -0.000006 0.0000 1.1013
16. A(C 1,O 0,H 9) 108.76 0.000044 -0.00 108.75
17. A(O 0,C 1,C 8) 117.83 -0.000032 0.02 117.85
18. A(C 2,C 1,C 8) 119.21 -0.000042 0.01 119.22
19. A(O 0,C 1,C 2) 122.96 0.000074 -0.03 122.93
20. A(C 1,C 2,C 3) 120.44 0.000004 -0.00 120.44
21. A(C 3,C 2,H 10) 119.98 -0.000146 0.04 120.02
22. A(C 1,C 2,H 10) 119.58 0.000143 -0.04 119.53
23. A(C 2,C 3,H 11) 119.15 -0.000058 0.02 119.17
24. A(C 2,C 3,C 4) 120.53 0.000050 -0.01 120.51
25. A(C 4,C 3,H 11) 120.32 0.000009 -0.00 120.32
26. A(C 5,C 4,H 12) 118.54 0.000003 -0.00 118.53
27. A(C 3,C 4,C 5) 119.10 -0.000048 0.01 119.11
28. A(C 3,C 4,H 12) 122.36 0.000045 -0.01 122.35
29. A(C 4,C 5,C 6) 120.01 0.000023 -0.00 120.00
30. A(C 4,C 5,C 8) 120.72 -0.000009 -0.00 120.72
31. A(C 6,C 5,C 8) 119.27 -0.000014 0.01 119.28
32. A(C 5,C 6,O 7) 124.75 -0.000010 0.00 124.76
33. A(O 7,C 6,H 13) 121.20 0.000025 -0.01 121.19
34. A(C 5,C 6,H 13) 114.04 -0.000015 0.01 114.05
35. A(C 5,C 8,H 14) 120.84 0.000012 -0.00 120.84
36. A(C 1,C 8,C 5) 120.00 0.000045 -0.01 119.99
37. A(C 1,C 8,H 14) 119.16 -0.000057 0.01 119.17
38. D(C 2,C 1,O 0,H 9) -0.12 -0.000016 0.06 -0.06
39. D(C 8,C 1,O 0,H 9) 179.91 -0.000005 0.04 179.94
40. D(C 3,C 2,C 1,C 8) -0.03 -0.000007 0.02 -0.01
41. D(H 10,C 2,C 1,O 0) 0.01 0.000005 -0.01 0.00
42. D(C 3,C 2,C 1,O 0) 180.00 0.000005 -0.00 179.99
43. D(H 10,C 2,C 1,C 8) 179.99 -0.000006 0.01 180.00
44. D(C 4,C 3,C 2,C 1) 0.03 0.000007 -0.01 0.02
45. D(H 11,C 3,C 2,H 10) -0.01 0.000000 0.01 0.00
46. D(H 11,C 3,C 2,C 1) -179.99 0.000001 0.00 -179.99
47. D(C 4,C 3,C 2,H 10) -179.99 0.000006 -0.00 -179.99
48. D(H 12,C 4,C 3,C 2) -179.99 0.000001 -0.01 -180.00
49. D(H 12,C 4,C 3,H 11) 0.03 0.000007 -0.02 0.01
50. D(C 5,C 4,C 3,H 11) -179.99 0.000004 -0.02 -180.01
51. D(C 5,C 4,C 3,C 2) -0.01 -0.000002 -0.00 -0.01
52. D(C 6,C 5,C 4,C 3) -180.00 0.000001 0.01 -179.99
53. D(C 8,C 5,C 4,H 12) 179.98 -0.000006 0.01 179.99
54. D(C 8,C 5,C 4,C 3) -0.00 -0.000003 0.01 0.00
55. D(C 6,C 5,C 4,H 12) -0.01 -0.000002 0.01 -0.00
56. D(H 13,C 6,C 5,C 8) 0.03 0.000012 -0.02 0.01
57. D(H 13,C 6,C 5,C 4) -179.98 0.000008 -0.01 -179.99
58. D(O 7,C 6,C 5,C 8) -179.98 -0.000003 -0.00 -179.98
59. D(O 7,C 6,C 5,C 4) 0.01 -0.000007 -0.00 0.01
60. D(H 14,C 8,C 5,C 6) 0.00 -0.000004 0.02 0.02
61. D(H 14,C 8,C 5,C 4) -179.99 0.000000 0.02 -179.97
62. D(C 1,C 8,C 5,C 6) 180.00 -0.000001 0.00 180.00
63. D(C 1,C 8,C 5,C 4) 0.00 0.000003 0.00 0.00
64. D(H 14,C 8,C 1,C 2) -179.99 0.000005 -0.03 -180.02
65. D(H 14,C 8,C 1,O 0) -0.02 -0.000006 -0.01 -0.03
66. D(C 5,C 8,C 1,C 2) 0.01 0.000001 -0.01 -0.00
67. D(C 5,C 8,C 1,O 0) 179.99 -0.000009 0.01 179.99
----------------------------------------------------------------------------
Geometry step timings:
Preparation and reading OPT file: 0.000 s ( 0.515 %)
Internal coordinates : 0.000 s ( 0.472 %)
B/P matrices and projection : 0.000 s ( 7.879 %)
Hessian update/contruction : 0.000 s ( 3.693 %)
Making the step : 0.000 s ( 6.655 %)
Converting the step to Cartesian: 0.000 s ( 0.666 %)
Storing new data : 0.000 s ( 0.472 %)
Checking convergence : 0.000 s ( 0.537 %)
Final printing : 0.004 s (79.111 %)
Total time : 0.005 s
*******************************************************
*** FINAL ENERGY EVALUATION AT THE STATIONARY POINT ***
*** (AFTER 19 CYCLES) ***
*******************************************************
---------------------------------
CARTESIAN COORDINATES (ANGSTROEM)
---------------------------------
O -2.195692 -1.699845 0.386084
C -1.273546 -0.726449 0.161020
C -1.623221 0.600222 -0.164647
C -0.625719 1.565800 -0.386815
C 0.725980 1.225118 -0.288580
C 1.077809 -0.102793 0.037366
C 2.509790 -0.486782 0.147293
O 3.448026 0.272141 -0.025421
C 0.086944 -1.073563 0.261099
H -3.086890 -1.317170 0.283819
H -2.687662 0.877956 -0.244443
H -0.922412 2.595212 -0.639593
H 1.530564 1.955614 -0.456038
H 2.676860 -1.575654 0.412993
H 0.359169 -2.109809 0.515862
----------------------------
CARTESIAN COORDINATES (A.U.)
----------------------------
NO LB ZA FRAG MASS X Y Z
0 O 8.0000 0 15.999 -4.149256 -3.212242 0.729593
1 C 6.0000 0 12.011 -2.406653 -1.372790 0.304284
2 C 6.0000 0 12.011 -3.067443 1.134256 -0.311137
3 C 6.0000 0 12.011 -1.182437 2.958933 -0.730974
4 C 6.0000 0 12.011 1.371903 2.315138 -0.545336
5 C 6.0000 0 12.011 2.036764 -0.194251 0.070612
6 C 6.0000 0 12.011 4.742817 -0.919884 0.278343
7 O 8.0000 0 15.999 6.515825 0.514272 -0.048038
8 C 6.0000 0 12.011 0.164300 -2.028740 0.493405
9 H 1.0000 0 1.008 -5.833377 -2.489090 0.536341
10 H 1.0000 0 1.008 -5.078944 1.659097 -0.461931
11 H 1.0000 0 1.008 -1.743107 4.904241 -1.208655
12 H 1.0000 0 1.008 2.892347 3.695575 -0.861787
13 H 1.0000 0 1.008 5.058531 -2.977554 0.780443
14 H 1.0000 0 1.008 0.678731 -3.986961 0.974837
--------------------------------
INTERNAL COORDINATES (ANGSTROEM)
--------------------------------
O 0 0 0 0.000000000000 0.00000000 0.00000000
C 1 0 0 1.359597993086 0.00000000 0.00000000
C 2 1 0 1.410102416098 122.93069227 0.00000000
C 3 2 1 1.405954964340 120.44431677 179.99477982
C 4 3 2 1.397427343435 120.51261509 0.00000000
C 5 4 3 1.411868891680 119.11494605 0.00000000
C 6 5 4 1.486640850766 120.00235411 180.01142954
O 7 6 5 1.219048541548 124.75517788 0.00000000
C 6 5 4 1.405084969293 120.71989965 0.00000000
H 1 2 3 0.975260607222 108.75397376 359.94086864
H 3 2 1 1.102967385903 119.53353122 0.00000000
H 4 3 2 1.100733341689 119.16529184 180.01274421
H 5 4 3 1.099555470253 122.35205724 180.00230700
H 7 6 5 1.133203790417 114.05010188 180.00761559
H 9 6 5 1.101279296273 120.83820709 180.02566758
---------------------------
INTERNAL COORDINATES (A.U.)
---------------------------
O 0 0 0 0.000000000000 0.00000000 0.00000000
C 1 0 0 2.569267859162 0.00000000 0.00000000
C 2 1 0 2.664707387207 122.93069227 0.00000000
C 3 2 1 2.656869839230 120.44431677 179.99477982
C 4 3 2 2.640754971145 120.51261509 0.00000000
C 5 4 3 2.668045542279 119.11494605 0.00000000
C 6 5 4 2.809344067448 120.00235411 180.01142954
O 7 6 5 2.303667887483 124.75517788 0.00000000
C 6 5 4 2.655225786852 120.71989965 0.00000000
H 1 2 3 1.842975456852 108.75397376 359.94086864
H 3 2 1 2.084306294005 119.53353122 0.00000000
H 4 3 2 2.080084562267 119.16529184 180.01274421
H 5 4 3 2.077858707833 122.35205724 180.00230700
H 7 6 5 2.141444817810 114.05010188 180.00761559
H 9 6 5 2.081116266914 120.83820709 180.02566758
---------------------
BASIS SET INFORMATION
---------------------
There are 3 groups of distinct atoms
Group 1 Type O : 7s4p1d contracted to 3s2p1d pattern {511/31/1}
Group 2 Type C : 7s4p1d contracted to 3s2p1d pattern {511/31/1}
Group 3 Type H : 4s1p contracted to 2s1p pattern {31/1}
Atom 0O basis set group => 1
Atom 1C basis set group => 2
Atom 2C basis set group => 2
Atom 3C basis set group => 2
Atom 4C basis set group => 2
Atom 5C basis set group => 2
Atom 6C basis set group => 2
Atom 7O basis set group => 1
Atom 8C basis set group => 2
Atom 9H basis set group => 3
Atom 10H basis set group => 3
Atom 11H basis set group => 3
Atom 12H basis set group => 3
Atom 13H basis set group => 3
Atom 14H basis set group => 3
---------------------------------
AUXILIARY/J BASIS SET INFORMATION
---------------------------------
There are 3 groups of distinct atoms
Group 1 Type O : 12s5p4d2f1g contracted to 6s4p3d1f1g pattern {711111/2111/211/2/1}
Group 2 Type C : 12s5p4d2f1g contracted to 6s4p3d1f1g pattern {711111/2111/211/2/1}
Group 3 Type H : 5s2p1d contracted to 3s1p1d pattern {311/2/1}
Atom 0O basis set group => 1
Atom 1C basis set group => 2
Atom 2C basis set group => 2
Atom 3C basis set group => 2
Atom 4C basis set group => 2
Atom 5C basis set group => 2
Atom 6C basis set group => 2
Atom 7O basis set group => 1
Atom 8C basis set group => 2
Atom 9H basis set group => 3
Atom 10H basis set group => 3
Atom 11H basis set group => 3
Atom 12H basis set group => 3
Atom 13H basis set group => 3
Atom 14H basis set group => 3
************************************************************
* Program running with 10 parallel MPI-processes *
* working on a common directory *
************************************************************
------------------------------------------------------------------------------
ORCA STARTUP CALCULATIONS
-- RI-GTO INTEGRALS CHOSEN --
------------------------------------------------------------------------------
------------------------------------------------------------------------------
___
/ \ - P O W E R E D B Y -
/ \
| | | _ _ __ _____ __ __
| | | | | | | / \ | _ \ | | / |
\ \/ | | | | / \ | | | | | | / /
/ \ \ | |__| | / /\ \ | |_| | | |/ /
| | | | __ | / /__\ \ | / | \
| | | | | | | | __ | | \ | |\ \
\ / | | | | | | | | | |\ \ | | \ \
\___/ |_| |_| |__| |__| |_| \__\ |__| \__/
- O R C A' S B I G F R I E N D -
&
- I N T E G R A L F E E D E R -
v1 FN, 2020, v2 2021, v3 2022-2024
------------------------------------------------------------------------------
----------------------
SHARK INTEGRAL PACKAGE
----------------------
Number of atoms ... 15
Number of basis functions ... 156
Number of shells ... 72
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 ... 507
# of shells in Aux-J ... 165
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 = 72
=> 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 ... 2628
Shell pairs after pre-screening ... 2432
Total number of primitive shell pairs ... 9726
Primitive shell pairs kept ... 6553
la=0 lb=0: 719 shell pairs
la=1 lb=0: 872 shell pairs
la=1 lb=1: 283 shell pairs
la=2 lb=0: 317 shell pairs
la=2 lb=1: 200 shell pairs
la=2 lb=2: 41 shell pairs
Checking whether 4 symmetric matrices of dimension 156 fit in memory
:Max Core in MB = 4096.00
MB in use = 6.68
MB left = 4089.32
MB needed = 0.37
Data fit in memory = YES
Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.0 sec)
Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 396.881515639516 Eh
Diagonalization of the overlap matrix:
Smallest eigenvalue ... 2.810e-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 ... 0.001 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 ... 73617
Total number of batches ... 1157
Average number of points per batch ... 63
Average number of grid points per atom ... 4908
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: 19.9 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 .... 507
General Settings:
Integral files IntName .... orca
Hartree-Fock type HFTyp .... RHF
Total Charge Charge .... 0
Multiplicity Mult .... 1
Number of Electrons NEL .... 64
Basis Dimension Dim .... 156
Nuclear Repulsion ENuc .... 396.8815156395 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: 9.3 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 -419.9962255091259067 0.00e+00 5.24e-05 3.58e-04 1.63e-05 0.1
*** Restarting incremental Fock matrix formation ***
2 -419.9962258533762451 -3.44e-07 1.74e-05 9.96e-05 1.22e-05 0.1
3 -419.9962258661562373 -1.28e-08 1.23e-05 1.11e-04 2.50e-05 0.1
4 -419.9962258707014371 -4.55e-09 9.68e-06 7.76e-05 2.42e-05 0.1
**** Energy Check signals convergence ****
*****************************************************
* SUCCESS *
* SCF CONVERGED AFTER 4 CYCLES *
*****************************************************
**** ENERGY FILE WAS UPDATED (orca.en.tmp) ****
----------------
TOTAL SCF ENERGY
----------------
Total Energy : -419.99622587805118 Eh -11428.67833 eV
Components:
Nuclear Repulsion : 396.88151563951624 Eh 10799.69509 eV
Electronic Energy : -816.87774151756742 Eh -22228.37342 eV
One Electron Energy: -1356.99495692653727 Eh -36925.71004 eV
Two Electron Energy: 540.11721540896986 Eh 14697.33663 eV
Virial components:
Potential Energy : -836.03318672704472 Eh -22749.61958 eV
Kinetic Energy : 416.03696084899354 Eh 11320.94125 eV
Virial Ratio : 2.00951661847779
DFT components:
N(Alpha) : 31.999978575239 electrons
N(Beta) : 31.999978575239 electrons
N(Total) : 63.999957150478 electrons
E(X) : -54.607421745218 Eh
E(C) : -2.144695833139 Eh
E(XC) : -56.752117578357 Eh
---------------
SCF CONVERGENCE
---------------
Last Energy change ... 4.5452e-09 Tolerance : 1.0000e-08
Last MAX-Density change ... 7.7603e-05 Tolerance : 1.0000e-07
Last RMS-Density change ... 9.6769e-06 Tolerance : 5.0000e-09
Last DIIS Error ... 2.1190e-04 Tolerance : 5.0000e-07
Last Orbital Gradient ... 2.4212e-05 Tolerance : 1.0000e-05
Last Orbital Rotation ... 5.2985e-05 Tolerance : 1.0000e-05
----------------
ORBITAL ENERGIES
----------------
NO OCC E(Eh) E(eV)
0 2.0000 -18.805413 -511.7213
1 2.0000 -18.752492 -510.2813
2 2.0000 -9.977203 -271.4935
3 2.0000 -9.975174 -271.4383
4 2.0000 -9.921150 -269.9682
5 2.0000 -9.919233 -269.9161
6 2.0000 -9.916495 -269.8415
7 2.0000 -9.916274 -269.8355
8 2.0000 -9.909274 -269.6450
9 2.0000 -0.978576 -26.6284
10 2.0000 -0.938427 -25.5359
11 2.0000 -0.781750 -21.2725
12 2.0000 -0.694524 -18.8990
13 2.0000 -0.676419 -18.4063
14 2.0000 -0.595080 -16.1930
15 2.0000 -0.554566 -15.0905
16 2.0000 -0.540327 -14.7031
17 2.0000 -0.474914 -12.9231
18 2.0000 -0.455264 -12.3884
19 2.0000 -0.430494 -11.7143
20 2.0000 -0.414570 -11.2810
21 2.0000 -0.388278 -10.5656
22 2.0000 -0.382341 -10.4040
23 2.0000 -0.373968 -10.1762
24 2.0000 -0.355569 -9.6755
25 2.0000 -0.349803 -9.5186
26 2.0000 -0.333573 -9.0770
27 2.0000 -0.312977 -8.5165
28 2.0000 -0.304416 -8.2836
29 2.0000 -0.245784 -6.6881
30 2.0000 -0.212293 -5.7768
31 2.0000 -0.208294 -5.6680
32 0.0000 -0.096937 -2.6378
33 0.0000 -0.044814 -1.2194
34 0.0000 -0.000246 -0.0067
35 0.0000 0.009832 0.2675
36 0.0000 0.041552 1.1307
37 0.0000 0.060668 1.6509
38 0.0000 0.092394 2.5142
39 0.0000 0.106372 2.8945
40 0.0000 0.109931 2.9914
41 0.0000 0.123495 3.3605
42 0.0000 0.172045 4.6816
*Only the first 10 virtual orbitals were printed.
********************************
* MULLIKEN POPULATION ANALYSIS *
********************************
-----------------------
MULLIKEN ATOMIC CHARGES
-----------------------
0 O : -0.155545
1 C : 0.129875
2 C : -0.045999
3 C : 0.003889
4 C : 0.017853
5 C : -0.030010
6 C : 0.133622
7 O : -0.164432
8 C : -0.032693
9 H : 0.177777
10 H : -0.016638
11 H : 0.005359
12 H : 0.002153
13 H : -0.017736
14 H : -0.007474
Sum of atomic charges: 0.0000000
--------------------------------
MULLIKEN REDUCED ORBITAL CHARGES
--------------------------------
0 O s : 3.681571 s : 3.681571
pz : 1.781612 p : 4.460372
px : 1.146662
py : 1.532098
dz2 : 0.001978 d : 0.013602
dxz : 0.001047
dyz : 0.002460
dx2y2 : 0.002788
dxy : 0.005329
1 C s : 2.974422 s : 2.974422
pz : 0.977584 p : 2.823086
px : 0.948033
py : 0.897468
dz2 : 0.006134 d : 0.072618
dxz : 0.012106
dyz : 0.011516
dx2y2 : 0.019826
dxy : 0.023036
2 C s : 3.213240 s : 3.213240
pz : 1.042627 p : 2.803270
px : 0.806898
py : 0.953745
dz2 : 0.002821 d : 0.029489
dxz : 0.002617
dyz : 0.005564
dx2y2 : 0.011097
dxy : 0.007389
3 C s : 3.182097 s : 3.182097
pz : 0.969545 p : 2.781737
px : 0.945136
py : 0.867055
dz2 : 0.002288 d : 0.032277
dxz : 0.006729
dyz : 0.002815
dx2y2 : 0.010230
dxy : 0.010215
4 C s : 3.232957 s : 3.232957
pz : 0.968635 p : 2.718593
px : 0.826386
py : 0.923573
dz2 : 0.002482 d : 0.030597
dxz : 0.004521
dyz : 0.003893
dx2y2 : 0.009201
dxy : 0.010500
5 C s : 3.080690 s : 3.080690
pz : 0.997410 p : 2.911928
px : 0.944475
py : 0.970043
dz2 : 0.003467 d : 0.037392
dxz : 0.004262
dyz : 0.006589
dx2y2 : 0.011727
dxy : 0.011347
6 C s : 3.175892 s : 3.175892
pz : 0.802904 p : 2.609626
px : 0.907318
py : 0.899404
dz2 : 0.004463 d : 0.080860
dxz : 0.012984
dyz : 0.006875
dx2y2 : 0.038506
dxy : 0.018031
7 O s : 3.757814 s : 3.757814
pz : 1.300464 p : 4.389355
px : 1.525721
py : 1.563169
dz2 : 0.001940 d : 0.017263
dxz : 0.003433
dyz : 0.002125
dx2y2 : 0.004219
dxy : 0.005546
8 C s : 3.296418 s : 3.296418
pz : 0.999216 p : 2.707654
px : 0.918496
py : 0.789942
dz2 : 0.002379 d : 0.028621
dxz : 0.005753
dyz : 0.002710
dx2y2 : 0.010065
dxy : 0.007713
9 H s : 0.753727 s : 0.753727
pz : 0.018092 p : 0.068496
px : 0.033027
py : 0.017377
10 H s : 0.994102 s : 0.994102
pz : 0.005311 p : 0.022536
px : 0.012891
py : 0.004334
11 H s : 0.972207 s : 0.972207
pz : 0.005270 p : 0.022434
px : 0.004253
py : 0.012910
12 H s : 0.974852 s : 0.974852
pz : 0.004943 p : 0.022995
px : 0.009953
py : 0.008098
13 H s : 0.999198 s : 0.999198
pz : 0.003038 p : 0.018538
px : 0.002685
py : 0.012815
14 H s : 0.984738 s : 0.984738
pz : 0.005455 p : 0.022737
px : 0.004077
py : 0.013205
*******************************
* LOEWDIN POPULATION ANALYSIS *
*******************************
----------------------
LOEWDIN ATOMIC CHARGES
----------------------
0 O : -0.028930
1 C : 0.034677
2 C : -0.067504
3 C : -0.017688
4 C : -0.015610
5 C : -0.075955
6 C : 0.091013
7 O : -0.119311
8 C : -0.033289
9 H : 0.097382
10 H : 0.030624
11 H : 0.036941
12 H : 0.037473
13 H : -0.007444
14 H : 0.037621
-------------------------------
LOEWDIN REDUCED ORBITAL CHARGES
-------------------------------
0 O s : 3.425869 s : 3.425869
pz : 1.754464 p : 4.576349
px : 1.239134
py : 1.582751
dz2 : 0.003886 d : 0.026712
dxz : 0.002097
dyz : 0.002911
dx2y2 : 0.006011
dxy : 0.011806
1 C s : 2.846627 s : 2.846627
pz : 0.967829 p : 2.950521
px : 0.991559
py : 0.991133
dz2 : 0.012997 d : 0.168175
dxz : 0.024602
dyz : 0.023996
dx2y2 : 0.050206
dxy : 0.056374
2 C s : 2.875424 s : 2.875424
pz : 1.023772 p : 3.109304
px : 1.037959
py : 1.047573
dz2 : 0.006879 d : 0.082776
dxz : 0.005353
dyz : 0.012690
dx2y2 : 0.033011
dxy : 0.024842
3 C s : 2.868890 s : 2.868890
pz : 0.962874 p : 3.060961
px : 1.064270
py : 1.033816
dz2 : 0.005778 d : 0.087837
dxz : 0.015051
dyz : 0.005771
dx2y2 : 0.030366
dxy : 0.030871
4 C s : 2.868380 s : 2.868380
pz : 0.969230 p : 3.062623
px : 1.048775
py : 1.044618
dz2 : 0.006146 d : 0.084608
dxz : 0.009665
dyz : 0.008642
dx2y2 : 0.028429
dxy : 0.031726
5 C s : 2.874317 s : 2.874317
pz : 0.979852 p : 3.098035
px : 1.048410
py : 1.069772
dz2 : 0.009112 d : 0.103603
dxz : 0.009198
dyz : 0.014964
dx2y2 : 0.035619
dxy : 0.034711
6 C s : 2.900613 s : 2.900613
pz : 0.797247 p : 2.813538
px : 1.012298
py : 1.003993
dz2 : 0.011224 d : 0.194836
dxz : 0.025277
dyz : 0.013577
dx2y2 : 0.097664
dxy : 0.047095
7 O s : 3.560286 s : 3.560286
pz : 1.299316 p : 4.529076
px : 1.595324
py : 1.634436
dz2 : 0.004026 d : 0.029949
dxz : 0.004459
dyz : 0.002880
dx2y2 : 0.006851
dxy : 0.011733
8 C s : 2.872545 s : 2.872545
pz : 0.998143 p : 3.079080
px : 1.039933
py : 1.041003
dz2 : 0.005988 d : 0.081665
dxz : 0.012640
dyz : 0.005597
dx2y2 : 0.031818
dxy : 0.025622
9 H s : 0.730618 s : 0.730618
pz : 0.046562 p : 0.172000
px : 0.078358
py : 0.047081
10 H s : 0.901765 s : 0.901765
pz : 0.015520 p : 0.067611
px : 0.038523
py : 0.013568
11 H s : 0.897016 s : 0.897016
pz : 0.014972 p : 0.066043
px : 0.012922
py : 0.038149
12 H s : 0.892710 s : 0.892710
pz : 0.014408 p : 0.069817
px : 0.030604
py : 0.024805
13 H s : 0.944303 s : 0.944303
pz : 0.009948 p : 0.063141
px : 0.009088
py : 0.044105
14 H s : 0.892912 s : 0.892912
pz : 0.016394 p : 0.069467
px : 0.013104
py : 0.039969
*****************************
* 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 O 8.1555 8.0000 -0.1555 2.2933 2.2933 0.0000
1 C 5.8701 6.0000 0.1299 4.0193 4.0193 0.0000
2 C 6.0460 6.0000 -0.0460 3.7799 3.7799 -0.0000
3 C 5.9961 6.0000 0.0039 3.8388 3.8388 0.0000
4 C 5.9821 6.0000 0.0179 3.8223 3.8223 0.0000
5 C 6.0300 6.0000 -0.0300 3.7174 3.7174 -0.0000
6 C 5.8664 6.0000 0.1336 4.0801 4.0801 0.0000
7 O 8.1644 8.0000 -0.1644 2.3140 2.3140 -0.0000
8 C 6.0327 6.0000 -0.0327 3.7855 3.7855 -0.0000
9 H 0.8222 1.0000 0.1778 1.0115 1.0115 0.0000
10 H 1.0166 1.0000 -0.0166 0.9900 0.9900 -0.0000
11 H 0.9946 1.0000 0.0054 0.9798 0.9798 0.0000
12 H 0.9978 1.0000 0.0022 1.0097 1.0097 0.0000
13 H 1.0177 1.0000 -0.0177 0.9785 0.9785 -0.0000
14 H 1.0075 1.0000 -0.0075 1.0057 1.0057 -0.0000
Mayer bond orders larger than 0.100000
B( 0-O , 1-C ) : 1.2186 B( 0-O , 9-H ) : 0.9585 B( 1-C , 2-C ) : 1.3168
B( 1-C , 8-C ) : 1.3230 B( 2-C , 3-C ) : 1.3556 B( 2-C , 10-H ) : 0.9691
B( 3-C , 4-C ) : 1.3781 B( 3-C , 11-H ) : 0.9738 B( 4-C , 5-C ) : 1.3323
B( 4-C , 12-H ) : 0.9777 B( 5-C , 6-C ) : 0.9857 B( 5-C , 8-C ) : 1.3231
B( 6-C , 7-O ) : 2.1404 B( 6-C , 13-H ) : 0.9236 B( 8-C , 14-H ) : 0.9785
-------
TIMINGS
-------
Total SCF time: 0 days 0 hours 0 min 0 sec
Total time .... 0.771 sec
Sum of individual times .... 0.700 sec ( 90.8%)
SCF preparation .... 0.381 sec ( 49.4%)
Fock matrix formation .... 0.260 sec ( 33.7%)
Startup .... 0.001 sec ( 0.4% of F)
Split-RI-J .... 0.100 sec ( 38.5% of F)
XC integration .... 0.204 sec ( 78.5% of F)
XC Preparation .... 0.000 sec ( 0.0% of XC)
Basis function eval. .... 0.059 sec ( 28.8% of XC)
Density eval. .... 0.031 sec ( 15.1% of XC)
XC-Functional eval. .... 0.012 sec ( 5.6% of XC)
XC-Potential eval. .... 0.041 sec ( 20.1% of XC)
Diagonalization .... 0.000 sec ( 0.0%)
Density matrix formation .... 0.003 sec ( 0.4%)
Total Energy calculation .... 0.002 sec ( 0.3%)
Population analysis .... 0.030 sec ( 3.9%)
Orbital Transformation .... 0.004 sec ( 0.5%)
Orbital Orthonormalization .... 0.000 sec ( 0.0%)
DIIS solution .... 0.005 sec ( 0.6%)
SOSCF solution .... 0.015 sec ( 1.9%)
Finished LeanSCF after 0.8 sec
Maximum memory used throughout the entire LEANSCF-calculation: 9.9 MB
-------------------------------------------------------------------------------
DFT DISPERSION CORRECTION
DFTD4 V3.4.0
-------------------------------------------------------------------------------
The PBE functional is recognized
Active option DFTDOPT ... 5
------------------------- ----------------
Dispersion correction -0.015279640
------------------------- ----------------
------------------------- --------------------
FINAL SINGLE POINT ENERGY -420.011505517807
------------------------- --------------------
*** OPTIMIZATION RUN DONE ***
************************************************************
* Program running with 10 parallel MPI-processes *
* working on a common directory *
************************************************************
------------------------------------------------------------------------------
ORCA PROPERTY CALCULATIONS
------------------------------------------------------------------------------
GBWName ... orca.gbw
Number of atoms ... 15
Number of basis functions ... 156
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 ... 0.439999 -0.160660 0.043948
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 : -419.9962258780511775 Eh
Basis : AO
X Y Z
Electronic contribution: 1.635121947 -0.908668404 0.238717603
Nuclear contribution : -3.297685489 0.859774166 -0.245788110
-----------------------------------------
Total Dipole Moment : -1.662563542 -0.048894238 -0.007070508
-----------------------------------------
Magnitude (a.u.) : 1.663297378
Magnitude (Debye) : 4.227765950
--------------------
Rotational spectrum
--------------------
Rotational constants in cm-1: 0.121093 0.037416 0.028584
Rotational constants in MHz : 3630.274016 1121.716718 856.933295
Dipole components along the rotational axes:
x,y,z [a.u.] : -1.642945 0.259405 0.000583
x,y,z [Debye]: -4.176033 0.659355 0.001481
Dipole moment calculation done in 0.0 sec
Maximum memory used throughout the entire PROP-calculation: 8.0 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 ... 81.661 sec (= 1.361 min)
Startup calculation ... 18.659 sec (= 0.311 min) 22.8 %
SCF iterations ... 41.673 sec (= 0.695 min) 51.0 %
Property calculations ... 0.640 sec (= 0.011 min) 0.8 %
SCF Gradient evaluation ... 20.589 sec (= 0.343 min) 25.2 %
Geometry relaxation ... 0.100 sec (= 0.002 min) 0.1 %
****ORCA TERMINATED NORMALLY****
TOTAL RUN TIME: 0 days 0 hours 1 minutes 33 seconds 948 msec
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