kilian/nmrproject
1
0
Fork 0
Code Issues Pull Requests Actions Packages Projects Releases Wiki Activity
nmrproject/Vanilla/Cinnamicacid/orca_opt.out

7938 lines
401 KiB
Plaintext
Raw Blame History

*****************
* O R C A *
*****************
#,
###
####
#####
######
########,
,,################,,,,,
,,#################################,,
,,##########################################,,
,#########################################, ''#####,
,#############################################,, '####,
,##################################################,,,,####,
,###########'''' ''''###############################
,#####'' ,,,,##########,,,, '''####''' '####
,##' ,,,,###########################,,, '##
' ,,###'''' '''############,,,
,,##'' '''############,,,, ,,,,,,###''
,#'' '''#######################'''
' ''''####''''
,#######, #######, ,#######, ##
,#' '#, ## ## ,#' '#, #''# ,####, ,#,
## ## ## ,#' ## #' '# #' ,# #
## ## ####### ## ,######, #####, #
'#, ,#' ## ## '#, ,#' ,# #, #, # #
'#######' ## ## '#######' #' '# '####' # #
#########################################################
# -***- #
# 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 11:54:35 2026
* Host name: algochem-pc1
* Process ID: 19649
* Working dir.: /home/kilian/NMRProject/Vanilla/Cinnamicacid
***********************************
***************************************
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 .... 57
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 .... 85
-----------------------------------------------------------------
Redundant Internal Coordinates
-----------------------------------------------------------------
Definition Initial Value Approx d2E/dq
-----------------------------------------------------------------
1. B(C 1,O 0) 1.3963 0.546850
2. B(O 2,C 1) 1.2586 0.906878
3. B(C 3,C 1) 1.4587 0.485521
4. B(C 4,C 3) 1.3173 0.816159
5. B(C 5,C 4) 1.4575 0.487524
6. B(C 6,C 5) 1.3767 0.656004
7. B(C 7,C 6) 1.3948 0.613767
8. B(C 8,C 7) 1.3871 0.631486
9. B(C 9,C 8) 1.3812 0.645240
10. B(C 10,C 9) 1.3741 0.662315
11. B(C 10,C 5) 1.3792 0.650130
12. B(H 11,O 0) 1.0322 0.398804
13. B(H 12,C 3) 1.0637 0.396563
14. B(H 13,C 4) 1.0805 0.372893
15. B(H 14,C 6) 1.0711 0.386040
16. B(H 15,C 7) 1.0824 0.370291
17. B(H 16,C 8) 1.0805 0.372887
18. B(H 17,C 9) 1.0849 0.366891
19. B(H 18,C 10) 1.0781 0.376147
20. A(C 1,O 0,H 11) 120.8973 0.346317
21. A(O 0,C 1,O 2) 117.6435 0.448555
22. A(O 0,C 1,C 3) 121.4490 0.403731
23. A(O 2,C 1,C 3) 120.9075 0.441908
24. A(C 1,C 3,H 12) 119.3770 0.344212
25. A(C 4,C 3,H 12) 120.5865 0.376049
26. A(C 1,C 3,C 4) 120.0365 0.436448
27. A(C 3,C 4,C 5) 123.9007 0.436772
28. A(C 3,C 4,H 13) 116.7469 0.372078
29. A(C 5,C 4,H 13) 119.3524 0.340917
30. A(C 4,C 5,C 10) 119.8366 0.419322
31. A(C 4,C 5,C 6) 123.2951 0.419996
32. A(C 6,C 5,C 10) 116.8683 0.442277
33. A(C 5,C 6,C 7) 122.3077 0.437705
34. A(C 7,C 6,H 14) 116.7562 0.356484
35. A(C 5,C 6,H 14) 120.9361 0.360544
36. A(C 8,C 7,H 15) 121.7034 0.355687
37. A(C 6,C 7,H 15) 120.4796 0.353975
38. A(C 6,C 7,C 8) 117.8170 0.434711
39. A(C 9,C 8,H 16) 120.9531 0.357415
40. A(C 7,C 8,H 16) 117.2627 0.356109
41. A(C 7,C 8,C 9) 121.7842 0.438646
42. A(C 10,C 9,H 17) 120.8056 0.358017
43. A(C 8,C 9,H 17) 121.7237 0.356432
44. A(C 8,C 9,C 10) 117.4706 0.442439
45. A(C 9,C 10,H 18) 117.0300 0.359539
46. A(C 5,C 10,H 18) 119.2178 0.358404
47. A(C 5,C 10,C 9) 123.7522 0.443043
48. D(C 3,C 1,O 0,H 11) -144.5493 0.021617
49. D(O 2,C 1,O 0,H 11) 35.4504 0.021617
50. D(C 4,C 3,C 1,O 2) 179.9994 0.016050
51. D(C 4,C 3,C 1,O 0) -0.0010 0.016050
52. D(H 12,C 3,C 1,O 0) 179.9991 0.016050
53. D(H 12,C 3,C 1,O 2) -0.0005 0.016050
54. D(C 5,C 4,C 3,C 1) 179.9995 0.048345
55. D(H 13,C 4,C 3,C 1) -0.0001 0.048345
56. D(H 13,C 4,C 3,H 12) 179.9997 0.048345
57. D(C 5,C 4,C 3,H 12) -0.0006 0.048345
58. D(C 10,C 5,C 4,H 13) 0.0007 0.016183
59. D(C 6,C 5,C 4,H 13) -179.9988 0.016183
60. D(C 6,C 5,C 4,C 3) 0.0016 0.016183
61. D(C 10,C 5,C 4,C 3) -179.9989 0.016183
62. D(C 7,C 6,C 5,C 4) 179.9994 0.030003
63. D(H 14,C 6,C 5,C 10) 179.9995 0.030003
64. D(H 14,C 6,C 5,C 4) -0.0010 0.030003
65. D(C 7,C 6,C 5,C 10) -0.0001 0.030003
66. D(H 15,C 7,C 6,H 14) 0.0005 0.026036
67. D(H 15,C 7,C 6,C 5) -179.9998 0.026036
68. D(C 8,C 7,C 6,H 14) -179.9995 0.026036
69. D(C 8,C 7,C 6,C 5) 0.0002 0.026036
70. D(H 16,C 8,C 7,H 15) -0.0002 0.027658
71. D(H 16,C 8,C 7,C 6) 179.9998 0.027658
72. D(C 9,C 8,C 7,H 15) 179.9997 0.027658
73. D(C 9,C 8,C 7,C 6) -0.0002 0.027658
74. D(H 17,C 9,C 8,H 16) -0.0016 0.028959
75. D(H 17,C 9,C 8,C 7) 179.9984 0.028959
76. D(C 10,C 9,C 8,H 16) -179.9998 0.028959
77. D(C 10,C 9,C 8,C 7) 0.0002 0.028959
78. D(C 9,C 10,C 5,C 4) -179.9994 0.029430
79. D(H 18,C 10,C 9,H 17) 0.0016 0.030625
80. D(H 18,C 10,C 9,C 8) 179.9998 0.030625
81. D(C 5,C 10,C 9,H 17) -179.9984 0.030625
82. D(C 5,C 10,C 9,C 8) -0.0002 0.030625
83. D(H 18,C 10,C 5,C 6) -179.9999 0.029430
84. D(H 18,C 10,C 5,C 4) 0.0006 0.029430
85. D(C 9,C 10,C 5,C 6) 0.0001 0.029430
-----------------------------------------------------------------
Number of atoms .... 19
Number of degrees of freedom .... 85
*************************************************************
* GEOMETRY OPTIMIZATION CYCLE 1 *
*************************************************************
---------------------------------
CARTESIAN COORDINATES (ANGSTROEM)
---------------------------------
O 3.897375 0.387578 0.566707
C 3.307735 -0.674694 -0.121392
O 4.069093 -1.557097 -0.596493
C 1.861351 -0.764654 -0.287364
C 1.080471 0.168629 0.217026
C -0.372460 0.162839 0.101457
C -1.074806 -0.825536 -0.550629
C -2.466112 -0.810500 -0.648831
C -3.145076 0.246910 -0.061514
C -2.480280 1.259442 0.602291
C -1.109527 1.184545 0.662695
H 4.807342 0.772608 0.268092
H 1.447200 -1.588519 -0.817720
H 1.566674 0.977163 0.743669
H -0.567867 -1.649616 -1.010070
H -2.988412 -1.603295 -1.168711
H -4.222499 0.249609 -0.142976
H -3.012322 2.086056 1.061289
H -0.597879 1.978531 1.182475
----------------------------
CARTESIAN COORDINATES (A.U.)
----------------------------
NO LB ZA FRAG MASS X Y Z
0 O 8.0000 0 15.999 7.364971 0.732416 1.070921
1 C 6.0000 0 12.011 6.250713 -1.274987 -0.229398
2 O 8.0000 0 15.999 7.689471 -2.942487 -1.127208
3 C 6.0000 0 12.011 3.517444 -1.444987 -0.543039
4 C 6.0000 0 12.011 2.041794 0.318663 0.410120
5 C 6.0000 0 12.011 -0.703847 0.307721 0.191726
6 C 6.0000 0 12.011 -2.031089 -1.560037 -1.040538
7 C 6.0000 0 12.011 -4.660276 -1.531623 -1.226113
8 C 6.0000 0 12.011 -5.943332 0.466592 -0.116245
9 C 6.0000 0 12.011 -4.687050 2.380000 1.138165
10 C 6.0000 0 12.011 -2.096702 2.238466 1.252312
11 H 1.0000 0 1.008 9.084560 1.460018 0.506620
12 H 1.0000 0 1.008 2.734812 -3.001866 -1.545267
13 H 1.0000 0 1.008 2.960585 1.846570 1.405331
14 H 1.0000 0 1.008 -1.073113 -3.117322 -1.908756
15 H 1.0000 0 1.008 -5.647280 -3.029788 -2.208544
16 H 1.0000 0 1.008 -7.979367 0.471693 -0.270185
17 H 1.0000 0 1.008 -5.692464 3.942075 2.005546
18 H 1.0000 0 1.008 -1.129828 3.738882 2.234554
--------------------------------
INTERNAL COORDINATES (ANGSTROEM)
--------------------------------
O 0 0 0 0.000000000000 0.00000000 0.00000000
C 1 0 0 1.396272668709 0.00000000 0.00000000
O 2 1 0 1.258579365306 117.64349590 0.00000000
C 2 1 3 1.458652179870 121.44896039 180.00035646
C 4 2 1 1.317269905748 120.03651429 0.00000000
C 5 4 2 1.457531546356 123.90070258 179.99948008
C 6 5 4 1.376732071151 123.29514920 0.00000000
C 7 6 5 1.394848414609 122.30772852 179.99936976
C 8 7 6 1.387101034491 117.81698579 0.00000000
C 9 8 7 1.381235624600 121.78421016 0.00000000
C 10 9 8 1.374125900649 117.47063243 0.00000000
H 1 2 3 1.032210715026 120.89734741 35.45038504
H 4 2 1 1.063744365796 119.37703175 179.99914509
H 5 4 2 1.080496846739 116.74686693 0.00000000
H 7 6 5 1.071065370835 120.93605164 0.00000000
H 8 7 6 1.082403074841 120.47958671 180.00020968
H 9 8 7 1.080501579348 117.26273025 179.99982102
H 10 9 8 1.084914078978 121.72373476 179.99841503
H 11 10 9 1.078132038528 117.02998187 179.99980625
---------------------------
INTERNAL COORDINATES (A.U.)
---------------------------
O 0 0 0 0.000000000000 0.00000000 0.00000000
C 1 0 0 2.638572952140 0.00000000 0.00000000
O 2 1 0 2.378370318233 117.64349590 0.00000000
C 2 1 3 2.756453144602 121.44896039 180.00035646
C 4 2 1 2.489279366320 120.03651429 0.00000000
C 5 4 2 2.754335454163 123.90070258 179.99948008
C 6 5 4 2.601646574262 123.29514920 0.00000000
C 7 6 5 2.635881501944 122.30772852 179.99936976
C 8 7 6 2.621241075266 117.81698579 0.00000000
C 9 8 7 2.610157056910 121.78421016 0.00000000
C 10 9 8 2.596721625754 117.47063243 0.00000000
H 1 2 3 1.950595563898 120.89734741 35.45038504
H 4 2 1 2.010185527856 119.37703175 179.99914509
H 5 4 2 2.041843128903 116.74686693 0.00000000
H 7 6 5 2.024020222405 120.93605164 0.00000000
H 8 7 6 2.045445377964 120.47958671 180.00020968
H 9 8 7 2.041852072238 117.26273025 179.99982102
H 10 9 8 2.050190488103 121.72373476 179.99841503
H 11 10 9 2.037374289024 117.02998187 179.99980625
---------------------
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 2O basis set group => 1
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 7C basis set group => 2
Atom 8C basis set group => 2
Atom 9C basis set group => 2
Atom 10C basis set group => 2
Atom 11H basis set group => 3
Atom 12H basis set group => 3
Atom 13H basis set group => 3
Atom 14H basis set group => 3
Atom 15H basis set group => 3
Atom 16H basis set group => 3
Atom 17H basis set group => 3
Atom 18H 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 2O basis set group => 1
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 7C basis set group => 2
Atom 8C basis set group => 2
Atom 9C basis set group => 2
Atom 10C basis set group => 2
Atom 11H basis set group => 3
Atom 12H basis set group => 3
Atom 13H basis set group => 3
Atom 14H basis set group => 3
Atom 15H basis set group => 3
Atom 16H basis set group => 3
Atom 17H basis set group => 3
Atom 18H 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 ... 19
Number of basis functions ... 194
Number of shells ... 90
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 ... 627
# of shells in Aux-J ... 205
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 = 90
=> 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 ... 4095
Shell pairs after pre-screening ... 3499
Total number of primitive shell pairs ... 15045
Primitive shell pairs kept ... 9078
la=0 lb=0: 1058 shell pairs
la=1 lb=0: 1274 shell pairs
la=1 lb=1: 409 shell pairs
la=2 lb=0: 438 shell pairs
la=2 lb=1: 271 shell pairs
la=2 lb=2: 49 shell pairs
Checking whether 4 symmetric matrices of dimension 194 fit in memory
:Max Core in MB = 4096.00
MB in use = 7.85
MB left = 4088.15
MB needed = 0.58
Data fit in memory = YES
Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.0 sec)
Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 530.880523518159 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 ... 0.001 sec
Total time needed ... 0.005 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 ... 91973
Total number of batches ... 1445
Average number of points per batch ... 63
Average number of grid points per atom ... 4841
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: 24.2 MB
************************************************************
* Program running with 10 parallel MPI-processes *
* working on a common directory *
************************************************************
-------------------------------------------------------------------------------
ORCA GUESS
Start orbitals & Density for SCF / CASSCF
-------------------------------------------------------------------------------
------------
SCF SETTINGS
------------
Hamiltonian:
Density Functional Method .... DFT(GTOs)
Exchange Functional Exchange .... PBE
PBE kappa parameter XKappa .... 0.804000
PBE mue parameter XMuePBE .... 0.219520
Correlation Functional Correlation .... PBE
PBE beta parameter CBetaPBE .... 0.066725
LDA part of GGA corr. LDAOpt .... PW91-LDA
Gradients option PostSCFGGA .... off
NL short-range parameter .... 6.400000
RI-approximation to the Coulomb term is turned on
Number of AuxJ basis functions .... 627
General Settings:
Integral files IntName .... orca
Hartree-Fock type HFTyp .... RHF
Total Charge Charge .... 0
Multiplicity Mult .... 1
Number of Electrons NEL .... 78
Basis Dimension Dim .... 194
Nuclear Repulsion ENuc .... 530.8805235182 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 = 77.998352327
EX = -64.674608882
EC = -2.592303898
EX+EC = -67.266912780
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 ( 0.2 sec)
------------------
**** ENERGY FILE WAS UPDATED (orca.en.tmp) ****
Finished Guess after 0.6 sec
Maximum memory used throughout the entire GUESS-calculation: 10.6 MB
************************************************************
* Program running with 10 parallel MPI-processes *
* working on a common directory *
************************************************************
-------------------------------------------------------------------------------------------
ORCA LEAN-SCF
memory conserving SCF solver
-------------------------------------------------------------------------------------------
----------------------------------------D-I-I-S--------------------------------------------
Iteration Energy (Eh) Delta-E RMSDP MaxDP DIISErr Damp Time(sec)
-------------------------------------------------------------------------------------------
*** Starting incremental Fock matrix formation ***
1 -496.9767368939957350 0.00e+00 1.39e-02 2.21e-01 2.50e-01 0.700 0.1
Warning: op=0 Small HOMO/LUMO gap ( 0.091) - skipping pre-diagonalization
Will do a full diagonalization
2 -497.1077198139554412 -1.31e-01 7.59e-03 9.56e-02 8.14e-02 0.700 0.2
***Turning on AO-DIIS***
3 -497.1505822772331840 -4.29e-02 2.86e-03 1.32e-02 2.64e-02 0.700 0.1
4 -497.1775535625782823 -2.70e-02 4.64e-03 2.42e-02 9.87e-03 0.000 0.1
5 -497.2383826048038600 -6.08e-02 1.16e-03 5.73e-03 6.55e-03 0.000 0.1
*** Initializing SOSCF ***
---------------------------------------S-O-S-C-F--------------------------------------
Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec)
--------------------------------------------------------------------------------------
6 -497.2388503701232594 -4.68e-04 5.11e-04 3.01e-03 2.31e-03 0.1
*** Restarting incremental Fock matrix formation ***
7 -497.2388823238926534 -3.20e-05 4.76e-04 5.10e-03 7.24e-04 0.1
8 -497.2388126963297736 6.96e-05 3.45e-04 4.12e-03 2.15e-03 0.1
9 -497.2388924429056942 -7.97e-05 1.72e-04 2.35e-03 2.05e-04 0.1
10 -497.2388867036200963 5.74e-06 1.15e-04 1.65e-03 4.59e-04 0.1
11 -497.2388940100196351 -7.31e-06 3.13e-05 2.36e-04 5.11e-05 0.1
12 -497.2388938334337354 1.77e-07 1.97e-05 1.40e-04 1.31e-04 0.1
13 -497.2388940667295856 -2.33e-07 1.14e-05 9.06e-05 2.10e-05 0.1
14 -497.2388940455444981 2.12e-08 6.87e-06 5.36e-05 2.28e-05 0.1
15 -497.2388940776542086 -3.21e-08 2.44e-06 2.73e-05 3.54e-06 0.1
16 -497.2388940763479468 1.31e-09 1.75e-06 2.08e-05 9.06e-06 0.1
**** Energy Check signals convergence ****
*****************************************************
* SUCCESS *
* SCF CONVERGED AFTER 16 CYCLES *
*****************************************************
**** ENERGY FILE WAS UPDATED (orca.en.tmp) ****
----------------
TOTAL SCF ENERGY
----------------
Total Energy : -497.23889407630088 Eh -13530.55819 eV
Components:
Nuclear Repulsion : 530.88052351815907 Eh 14445.99347 eV
Electronic Energy : -1028.11941759445995 Eh -27976.55165 eV
One Electron Energy: -1727.47865930705279 Eh -47007.08411 eV
Two Electron Energy: 699.35924171259285 Eh 19030.53246 eV
Virial components:
Potential Energy : -990.09818774597647 Eh -26941.94139 eV
Kinetic Energy : 492.85929366967554 Eh 13411.38320 eV
Virial Ratio : 2.00888610697389
DFT components:
N(Alpha) : 38.999991569956 electrons
N(Beta) : 38.999991569956 electrons
N(Total) : 77.999983139913 electrons
E(X) : -65.715475819902 Eh
E(C) : -2.612627055990 Eh
E(XC) : -68.328102875892 Eh
---------------
SCF CONVERGENCE
---------------
Last Energy change ... -1.3063e-09 Tolerance : 1.0000e-08
Last MAX-Density change ... 2.0814e-05 Tolerance : 1.0000e-07
Last RMS-Density change ... 1.7473e-06 Tolerance : 5.0000e-09
Last DIIS Error ... 2.3089e-03 Tolerance : 5.0000e-07
Last Orbital Gradient ... 9.0586e-06 Tolerance : 1.0000e-05
Last Orbital Rotation ... 2.1731e-05 Tolerance : 1.0000e-05
----------------
ORBITAL ENERGIES
----------------
NO OCC E(Eh) E(eV)
0 2.0000 -18.787636 -511.2376
1 2.0000 -18.729275 -509.6495
2 2.0000 -10.013652 -272.4853
3 2.0000 -9.918056 -269.8840
4 2.0000 -9.915335 -269.8100
5 2.0000 -9.910784 -269.6861
6 2.0000 -9.909543 -269.6524
7 2.0000 -9.909520 -269.6517
8 2.0000 -9.908955 -269.6364
9 2.0000 -9.908647 -269.6280
10 2.0000 -9.906987 -269.5828
11 2.0000 -0.959678 -26.1142
12 2.0000 -0.875767 -23.8308
13 2.0000 -0.799286 -21.7497
14 2.0000 -0.741500 -20.1772
15 2.0000 -0.685951 -18.6657
16 2.0000 -0.681421 -18.5424
17 2.0000 -0.593141 -16.1402
18 2.0000 -0.563942 -15.3457
19 2.0000 -0.543531 -14.7902
20 2.0000 -0.522225 -14.2105
21 2.0000 -0.480787 -13.0829
22 2.0000 -0.456711 -12.4277
23 2.0000 -0.420445 -11.4409
24 2.0000 -0.414491 -11.2789
25 2.0000 -0.396057 -10.7773
26 2.0000 -0.387310 -10.5392
27 2.0000 -0.385216 -10.4823
28 2.0000 -0.371042 -10.0966
29 2.0000 -0.356471 -9.7001
30 2.0000 -0.349119 -9.5000
31 2.0000 -0.316335 -8.6079
32 2.0000 -0.312369 -8.5000
33 2.0000 -0.305312 -8.3079
34 2.0000 -0.288100 -7.8396
35 2.0000 -0.258124 -7.0239
36 2.0000 -0.244496 -6.6531
37 2.0000 -0.223508 -6.0820
38 2.0000 -0.205506 -5.5921
39 0.0000 -0.100176 -2.7259
40 0.0000 -0.049721 -1.3530
41 0.0000 -0.024454 -0.6654
42 0.0000 0.007240 0.1970
43 0.0000 0.035108 0.9553
44 0.0000 0.043366 1.1801
45 0.0000 0.052500 1.4286
46 0.0000 0.080453 2.1892
47 0.0000 0.092544 2.5183
48 0.0000 0.110855 3.0165
49 0.0000 0.115861 3.1527
*Only the first 10 virtual orbitals were printed.
********************************
* MULLIKEN POPULATION ANALYSIS *
********************************
-----------------------
MULLIKEN ATOMIC CHARGES
-----------------------
0 O : -0.246552
1 C : 0.161647
2 O : -0.222434
3 C : -0.024722
4 C : 0.040969
5 C : 0.135898
6 C : -0.035399
7 C : 0.031832
8 C : 0.015187
9 C : 0.044185
10 C : -0.038241
11 H : 0.221277
12 H : 0.004025
13 H : -0.003324
14 H : -0.026654
15 H : -0.010942
16 H : -0.010412
17 H : -0.010520
18 H : -0.025821
Sum of atomic charges: -0.0000000
--------------------------------
MULLIKEN REDUCED ORBITAL CHARGES
--------------------------------
0 O s : 3.706592 s : 3.706592
pz : 1.650096 p : 4.530721
px : 1.350947
py : 1.529678
dz2 : 0.001590 d : 0.009239
dxz : 0.001861
dyz : 0.002649
dx2y2 : 0.002063
dxy : 0.001076
1 C s : 3.039654 s : 3.039654
pz : 0.854535 p : 2.684509
px : 0.976298
py : 0.853677
dz2 : 0.013715 d : 0.114190
dxz : 0.016790
dyz : 0.020432
dx2y2 : 0.035488
dxy : 0.027765
2 O s : 3.765205 s : 3.765205
pz : 1.408906 p : 4.442002
px : 1.603499
py : 1.429596
dz2 : 0.002228 d : 0.015227
dxz : 0.002540
dyz : 0.002862
dx2y2 : 0.003153
dxy : 0.004443
3 C s : 3.219950 s : 3.219950
pz : 0.980520 p : 2.774014
px : 0.887000
py : 0.906495
dz2 : 0.003514 d : 0.030758
dxz : 0.005023
dyz : 0.004361
dx2y2 : 0.010223
dxy : 0.007637
4 C s : 3.238683 s : 3.238683
pz : 0.904020 p : 2.686149
px : 0.896436
py : 0.885693
dz2 : 0.003429 d : 0.034198
dxz : 0.007445
dyz : 0.004085
dx2y2 : 0.009616
dxy : 0.009622
5 C s : 2.997371 s : 2.997371
pz : 0.978983 p : 2.824478
px : 0.884201
py : 0.961294
dz2 : 0.005645 d : 0.042253
dxz : 0.007904
dyz : 0.005731
dx2y2 : 0.011703
dxy : 0.011271
6 C s : 3.231370 s : 3.231370
pz : 0.952168 p : 2.770751
px : 0.911365
py : 0.907217
dz2 : 0.003556 d : 0.033279
dxz : 0.007173
dyz : 0.003935
dx2y2 : 0.008387
dxy : 0.010227
7 C s : 3.166522 s : 3.166522
pz : 0.940328 p : 2.768713
px : 0.947532
py : 0.880853
dz2 : 0.003248 d : 0.032933
dxz : 0.006843
dyz : 0.003982
dx2y2 : 0.008875
dxy : 0.009986
8 C s : 3.160048 s : 3.160048
pz : 0.963999 p : 2.790878
px : 0.863973
py : 0.962906
dz2 : 0.005241 d : 0.033888
dxz : 0.004299
dyz : 0.005632
dx2y2 : 0.011019
dxy : 0.007698
9 C s : 3.164368 s : 3.164368
pz : 0.948677 p : 2.757586
px : 0.936964
py : 0.871945
dz2 : 0.003617 d : 0.033861
dxz : 0.007156
dyz : 0.003890
dx2y2 : 0.008961
dxy : 0.010237
10 C s : 3.239814 s : 3.239814
pz : 0.943933 p : 2.764251
px : 0.909965
py : 0.910352
dz2 : 0.003172 d : 0.034177
dxz : 0.007557
dyz : 0.004044
dx2y2 : 0.008839
dxy : 0.010564
11 H s : 0.719649 s : 0.719649
pz : 0.013777 p : 0.059074
px : 0.029186
py : 0.016110
12 H s : 0.971044 s : 0.971044
pz : 0.007774 p : 0.024931
px : 0.005605
py : 0.011552
13 H s : 0.979082 s : 0.979082
pz : 0.006993 p : 0.024242
px : 0.006879
py : 0.010371
14 H s : 1.002366 s : 1.002366
pz : 0.006877 p : 0.024287
px : 0.006791
py : 0.010620
15 H s : 0.987760 s : 0.987760
pz : 0.007180 p : 0.023182
px : 0.006181
py : 0.009821
16 H s : 0.987004 s : 0.987004
pz : 0.004766 p : 0.023408
px : 0.014412
py : 0.004229
17 H s : 0.987358 s : 0.987358
pz : 0.006586 p : 0.023162
px : 0.006302
py : 0.010274
18 H s : 1.002098 s : 1.002098
pz : 0.007267 p : 0.023723
px : 0.006454
py : 0.010001
*******************************
* LOEWDIN POPULATION ANALYSIS *
*******************************
----------------------
LOEWDIN ATOMIC CHARGES
----------------------
0 O : -0.110476
1 C : 0.078803
2 O : -0.190082
3 C : -0.054620
4 C : 0.026466
5 C : -0.040130
6 C : -0.001573
7 C : -0.021339
8 C : -0.012739
9 C : -0.025914
10 C : -0.006026
11 H : 0.138970
12 H : 0.036250
13 H : 0.033810
14 H : 0.025636
15 H : 0.033068
16 H : 0.028356
17 H : 0.034284
18 H : 0.027254
-------------------------------
LOEWDIN REDUCED ORBITAL CHARGES
-------------------------------
0 O s : 3.459972 s : 3.459972
pz : 1.658185 p : 4.631048
px : 1.418747
py : 1.554116
dz2 : 0.002322 d : 0.019456
dxz : 0.003721
dyz : 0.005356
dx2y2 : 0.004806
dxy : 0.003252
1 C s : 2.870735 s : 2.870735
pz : 0.867576 p : 2.797375
px : 1.021857
py : 0.907943
dz2 : 0.026228 d : 0.253087
dxz : 0.035787
dyz : 0.045928
dx2y2 : 0.081022
dxy : 0.064122
2 O s : 3.587055 s : 3.587055
pz : 1.427653 p : 4.576310
px : 1.649454
py : 1.499203
dz2 : 0.003390 d : 0.026717
dxz : 0.004231
dyz : 0.005289
dx2y2 : 0.004577
dxy : 0.009231
3 C s : 2.864294 s : 2.864294
pz : 1.015391 p : 3.100651
px : 1.027036
py : 1.058224
dz2 : 0.008922 d : 0.089675
dxz : 0.013376
dyz : 0.012229
dx2y2 : 0.031296
dxy : 0.023852
4 C s : 2.861220 s : 2.861220
pz : 0.946283 p : 3.018508
px : 1.035373
py : 1.036851
dz2 : 0.008576 d : 0.093806
dxz : 0.017790
dyz : 0.011207
dx2y2 : 0.028686
dxy : 0.027548
5 C s : 2.833242 s : 2.833242
pz : 1.001020 p : 3.091092
px : 1.036521
py : 1.053551
dz2 : 0.013273 d : 0.115796
dxz : 0.019434
dyz : 0.016172
dx2y2 : 0.034195
dxy : 0.032722
6 C s : 2.850475 s : 2.850475
pz : 0.979760 p : 3.059411
px : 1.058027
py : 1.021624
dz2 : 0.008436 d : 0.091686
dxz : 0.018007
dyz : 0.010605
dx2y2 : 0.025833
dxy : 0.028805
7 C s : 2.858945 s : 2.858945
pz : 0.986597 p : 3.072792
px : 1.059682
py : 1.026513
dz2 : 0.007737 d : 0.089601
dxz : 0.016970
dyz : 0.010457
dx2y2 : 0.026446
dxy : 0.027991
8 C s : 2.857125 s : 2.857125
pz : 0.981395 p : 3.063274
px : 1.042217
py : 1.039662
dz2 : 0.011949 d : 0.092340
dxz : 0.011000
dyz : 0.015920
dx2y2 : 0.030566
dxy : 0.022905
9 C s : 2.853510 s : 2.853510
pz : 0.988739 p : 3.079641
px : 1.066053
py : 1.024848
dz2 : 0.008592 d : 0.092762
dxz : 0.018121
dyz : 0.010452
dx2y2 : 0.026739
dxy : 0.028859
10 C s : 2.850426 s : 2.850426
pz : 0.977628 p : 3.061290
px : 1.064191
py : 1.019470
dz2 : 0.007828 d : 0.094310
dxz : 0.018807
dyz : 0.010596
dx2y2 : 0.026625
dxy : 0.030454
11 H s : 0.712601 s : 0.712601
pz : 0.035533 p : 0.148430
px : 0.075125
py : 0.037772
12 H s : 0.888644 s : 0.888644
pz : 0.023534 p : 0.075107
px : 0.017997
py : 0.033576
13 H s : 0.893471 s : 0.893471
pz : 0.020908 p : 0.072719
px : 0.021156
py : 0.030655
14 H s : 0.901355 s : 0.901355
pz : 0.020377 p : 0.073008
px : 0.020887
py : 0.031744
15 H s : 0.897738 s : 0.897738
pz : 0.021009 p : 0.069194
px : 0.019038
py : 0.029146
16 H s : 0.901919 s : 0.901919
pz : 0.014222 p : 0.069725
px : 0.042452
py : 0.013050
17 H s : 0.897146 s : 0.897146
pz : 0.019215 p : 0.068571
px : 0.019162
py : 0.030193
18 H s : 0.902209 s : 0.902209
pz : 0.021530 p : 0.070538
px : 0.019265
py : 0.029742
*****************************
* 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 8.2466 8.0000 -0.2466 2.1887 2.1887 -0.0000
1 C 5.8384 6.0000 0.1616 4.3028 4.3028 -0.0000
2 O 8.2224 8.0000 -0.2224 2.2529 2.2529 -0.0000
3 C 6.0247 6.0000 -0.0247 3.7390 3.7390 -0.0000
4 C 5.9590 6.0000 0.0410 3.7552 3.7552 -0.0000
5 C 5.8641 6.0000 0.1359 3.7654 3.7654 -0.0000
6 C 6.0354 6.0000 -0.0354 3.8549 3.8549 -0.0000
7 C 5.9682 6.0000 0.0318 3.8323 3.8323 0.0000
8 C 5.9848 6.0000 0.0152 3.8365 3.8365 0.0000
9 C 5.9558 6.0000 0.0442 3.7938 3.7938 -0.0000
10 C 6.0382 6.0000 -0.0382 3.8459 3.8459 -0.0000
11 H 0.7787 1.0000 0.2213 0.9933 0.9933 0.0000
12 H 0.9960 1.0000 0.0040 1.0150 1.0150 -0.0000
13 H 1.0033 1.0000 -0.0033 1.0258 1.0258 -0.0000
14 H 1.0267 1.0000 -0.0267 0.9868 0.9868 0.0000
15 H 1.0109 1.0000 -0.0109 0.9777 0.9777 0.0000
16 H 1.0104 1.0000 -0.0104 0.9784 0.9784 -0.0000
17 H 1.0105 1.0000 -0.0105 0.9778 0.9778 -0.0000
18 H 1.0258 1.0000 -0.0258 0.9859 0.9859 0.0000
Mayer bond orders larger than 0.100000
B( 0-O , 1-C ) : 1.1755 B( 0-O , 11-H ) : 0.9061 B( 1-C , 2-O ) : 2.0178
B( 1-C , 3-C ) : 1.0363 B( 3-C , 4-C ) : 1.6687 B( 3-C , 12-H ) : 0.9683
B( 4-C , 5-C ) : 1.0510 B( 4-C , 13-H ) : 0.9760 B( 5-C , 6-C ) : 1.3440
B( 5-C , 10-C ) : 1.3315 B( 6-C , 7-C ) : 1.3944 B( 6-C , 14-H ) : 0.9792
B( 7-C , 8-C ) : 1.3731 B( 7-C , 15-H ) : 0.9817 B( 8-C , 9-C ) : 1.3600
B( 8-C , 16-H ) : 0.9800 B( 9-C , 10-C ) : 1.3804 B( 9-C , 17-H ) : 0.9867
B( 10-C , 18-H ) : 0.9891
-------
TIMINGS
-------
Total SCF time: 0 days 0 hours 0 min 2 sec
Total time .... 2.521 sec
Sum of individual times .... 2.394 sec ( 94.9%)
SCF preparation .... 0.418 sec ( 16.6%)
Fock matrix formation .... 1.744 sec ( 69.2%)
Startup .... 0.003 sec ( 0.2% of F)
Split-RI-J .... 0.622 sec ( 35.7% of F)
XC integration .... 1.162 sec ( 66.6% of F)
XC Preparation .... 0.000 sec ( 0.0% of XC)
Basis function eval. .... 0.318 sec ( 27.3% of XC)
Density eval. .... 0.182 sec ( 15.6% of XC)
XC-Functional eval. .... 0.060 sec ( 5.2% of XC)
XC-Potential eval. .... 0.240 sec ( 20.6% of XC)
Diagonalization .... 0.000 sec ( 0.0%)
Density matrix formation .... 0.025 sec ( 1.0%)
Total Energy calculation .... 0.012 sec ( 0.5%)
Population analysis .... 0.014 sec ( 0.5%)
Orbital Transformation .... 0.019 sec ( 0.8%)
Orbital Orthonormalization .... 0.000 sec ( 0.0%)
DIIS solution .... 0.084 sec ( 3.3%)
SOSCF solution .... 0.078 sec ( 3.1%)
Finished LeanSCF after 2.5 sec
Maximum memory used throughout the entire LEANSCF-calculation: 11.2 MB
-------------------------------------------------------------------------------
DFT DISPERSION CORRECTION
DFTD4 V3.4.0
-------------------------------------------------------------------------------
The PBE functional is recognized
Active option DFTDOPT ... 5
------------------------- ----------------
Dispersion correction -0.020032526
------------------------- ----------------
------------------------- --------------------
FINAL SINGLE POINT ENERGY -497.258926602674
------------------------- --------------------
************************************************************
* 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 : 0.000254278 0.000115241 0.000088028
2 C : 0.000284317 -0.000054100 -0.000013168
3 O : 0.000213561 -0.000163370 -0.000079712
4 C : 0.000271244 -0.000141403 -0.000059983
5 C : 0.000196522 0.000069788 0.000061096
6 C : -0.000025302 0.000049007 0.000028217
7 C : -0.000136560 -0.000203980 -0.000134031
8 C : -0.000302028 -0.000200769 -0.000144941
9 C : -0.000325244 0.000015916 -0.000015604
10 C : -0.000260810 0.000231448 0.000119718
11 C : -0.000100089 0.000273156 0.000157532
12 H : 0.000057036 0.000021617 0.000006800
13 H : 0.000070769 -0.000076113 -0.000039727
14 H : 0.000074015 0.000050677 0.000038773
15 H : -0.000025804 -0.000112529 -0.000069976
16 H : -0.000072694 -0.000082107 -0.000055310
17 H : -0.000109982 0.000002227 -0.000007153
18 H : -0.000065844 0.000085894 0.000046852
19 H : 0.000002616 0.000119399 0.000072589
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 ... 0.0010409188
RMS gradient ... 0.0001378731
MAX gradient ... 0.0003252443
------------------
CARTESIAN GRADIENT
------------------
1 O : 0.008810779 -0.024219239 0.004728135
2 C : -0.082521369 0.038183142 0.026699046
3 O : 0.031304230 -0.028284305 -0.011424319
4 C : -0.035124598 -0.007489554 -0.011001590
5 C : 0.032683232 -0.017246530 -0.007542952
6 C : -0.018217879 -0.005182561 -0.004372566
7 C : 0.019020233 0.019795614 0.013399250
8 C : -0.016096443 -0.005554873 -0.004509802
9 C : 0.020765821 0.005900664 0.005156858
10 C : 0.004999415 0.001600459 0.001359404
11 C : -0.003856651 -0.024742103 -0.015231743
12 H : 0.037608792 0.035513463 -0.003498495
13 H : -0.000313595 0.023112697 0.012991370
14 H : -0.002397312 -0.013518305 -0.008150585
15 H : -0.012390627 0.015723446 0.008464404
16 H : 0.006077657 0.008053509 0.005337534
17 H : 0.015543577 -0.002978488 -0.000626025
18 H : 0.005391576 -0.007145970 -0.003923003
19 H : -0.011286837 -0.011521065 -0.007854921
Difference to translation invariance:
: -0.0000000000 -0.0000000000 0.0000000000
Difference to rotation invariance:
: 0.0001331382 0.0000928833 -0.0002738747
Norm of the Cartesian gradient ... 0.1494328630
RMS gradient ... 0.0197928662
MAX gradient ... 0.0825213695
-------
TIMINGS
-------
Total SCF gradient time .... 0.602 sec
Densities .... 0.013 sec ( 2.1%)
One electron gradient .... 0.042 sec ( 7.1%)
RI-J Coulomb gradient .... 0.142 sec ( 23.6%)
XC gradient .... 0.373 sec ( 61.9%)
Maximum memory used throughout the entire SCFGRAD-calculation: 30.7 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 .... 19
Number of internal coordinates .... 85
Current Energy .... -497.258926603 Eh
Current gradient norm .... 0.149432863 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 .... 0.956207274
Lowest eigenvalues of augmented Hessian:
-0.036494803 0.016084469 0.016183279 0.017858961 0.022868181
Length of the computed step .... 0.306095101
Warning: the length of the step is outside the trust region - taking restricted step instead
The input lambda is .... 0.015050
iter: 5 x= -0.005297 g= 28.990658 f(x)= 0.246470
iter: 10 x= -0.039951 g= 1.003152 f(x)= 0.000084
The output lambda is .... -0.039951 (13 iterations)
The final length of the internal step .... 0.300000000
Converting the step to Cartesian space:
Initial RMS(Int)= 0.0325395687
Transforming coordinates:
Iter 0: RMS(Cart)= 0.0600795874 RMS(Int)= 2.5492552023
Iter 5: RMS(Cart)= 0.0000002043 RMS(Int)= 0.0000001605
done
Storing new coordinates .... done
.--------------------.
----------------------|Geometry convergence|-------------------------
Item value Tolerance Converged
---------------------------------------------------------------------
RMS gradient 0.0151462773 0.0001000000 NO
MAX gradient 0.0570296985 0.0003000000 NO
RMS step 0.0325395687 0.0020000000 NO
MAX step 0.1116938443 0.0040000000 NO
-------------------------------------------------------------------------
........................................................
Max(Bonds) 0.0572 Max(Angles) 5.68
Max(Dihed) 6.40 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) 1.3963 0.028807 -0.0260 1.3703
2. B(O 2,C 1) 1.2586 0.043078 -0.0241 1.2345
3. B(C 3,C 1) 1.4587 -0.001570 0.0016 1.4602
4. B(C 4,C 3) 1.3173 -0.057030 0.0353 1.3525
5. B(C 5,C 4) 1.4575 -0.009670 0.0097 1.4672
6. B(C 6,C 5) 1.3767 -0.035909 0.0275 1.4042
7. B(C 7,C 6) 1.3948 -0.009194 0.0071 1.4019
8. B(C 8,C 7) 1.3871 -0.020070 0.0153 1.4024
9. B(C 9,C 8) 1.3812 -0.022953 0.0175 1.3988
10. B(C 10,C 9) 1.3741 -0.027040 0.0207 1.3949
11. B(C 10,C 5) 1.3792 -0.033651 0.0264 1.4055
12. B(H 11,O 0) 1.0322 0.047415 -0.0572 0.9750
13. B(H 12,C 3) 1.0637 -0.024258 0.0294 1.0932
14. B(H 13,C 4) 1.0805 -0.015166 0.0194 1.0999
15. B(H 14,C 6) 1.0711 -0.021592 0.0268 1.0979
16. B(H 15,C 7) 1.0824 -0.011394 0.0147 1.0971
17. B(H 16,C 8) 1.0805 -0.015459 0.0198 1.1003
18. B(H 17,C 9) 1.0849 -0.009750 0.0127 1.0976
19. B(H 18,C 10) 1.0781 -0.017629 0.0224 1.1006
20. A(C 1,O 0,H 11) 120.90 0.038260 -5.68 115.22
21. A(O 0,C 1,O 2) 117.64 -0.026418 3.23 120.88
22. A(O 0,C 1,C 3) 121.45 0.036561 -4.57 116.87
23. A(O 2,C 1,C 3) 120.91 -0.010143 1.34 122.25
24. A(C 1,C 3,H 12) 119.38 0.016427 -2.31 117.07
25. A(C 4,C 3,H 12) 120.59 -0.005038 0.82 121.41
26. A(C 1,C 3,C 4) 120.04 -0.011389 1.48 121.52
27. A(C 3,C 4,C 5) 123.90 -0.012521 1.61 125.51
28. A(C 3,C 4,H 13) 116.75 0.001173 -0.04 116.71
29. A(C 5,C 4,H 13) 119.35 0.011348 -1.57 117.78
30. A(C 4,C 5,C 10) 119.84 0.003476 -0.49 119.35
31. A(C 4,C 5,C 6) 123.30 -0.000882 0.05 123.35
32. A(C 6,C 5,C 10) 116.87 -0.002595 0.44 117.30
33. A(C 5,C 6,C 7) 122.31 0.005096 -0.67 121.64
34. A(C 7,C 6,H 14) 116.76 -0.005053 0.70 117.45
35. A(C 5,C 6,H 14) 120.94 -0.000043 -0.03 120.91
36. A(C 8,C 7,H 15) 121.70 0.006094 -0.71 120.99
37. A(C 6,C 7,H 15) 120.48 0.004732 -0.52 119.96
38. A(C 6,C 7,C 8) 117.82 -0.010827 1.23 119.05
39. A(C 9,C 8,H 16) 120.95 0.000665 -0.09 120.87
40. A(C 7,C 8,H 16) 117.26 -0.006377 0.93 118.20
41. A(C 7,C 8,C 9) 121.78 0.005711 -0.85 120.94
42. A(C 10,C 9,H 17) 120.81 0.003149 -0.40 120.41
43. A(C 8,C 9,H 17) 121.72 0.004581 -0.61 121.12
44. A(C 8,C 9,C 10) 117.47 -0.007730 1.00 118.47
45. A(C 9,C 10,H 18) 117.03 -0.008565 1.06 118.09
46. A(C 5,C 10,H 18) 119.22 -0.001779 0.09 119.31
47. A(C 5,C 10,C 9) 123.75 0.010344 -1.15 122.60
48. D(C 3,C 1,O 0,H 11) -144.55 0.006836 -6.40 -150.95
49. D(O 2,C 1,O 0,H 11) 35.45 0.005599 -5.17 30.28
50. D(C 4,C 3,C 1,O 2) 180.00 -0.000147 0.17 180.17
51. D(C 4,C 3,C 1,O 0) -0.00 -0.001424 1.44 1.43
52. D(H 12,C 3,C 1,O 0) 180.00 -0.001412 1.43 181.42
53. D(H 12,C 3,C 1,O 2) -0.00 -0.000134 0.16 0.16
54. D(C 5,C 4,C 3,C 1) 180.00 0.000032 -0.03 179.97
55. D(H 13,C 4,C 3,C 1) -0.00 -0.000110 0.08 0.08
56. D(H 13,C 4,C 3,H 12) 180.00 -0.000123 0.09 180.09
57. D(C 5,C 4,C 3,H 12) -0.00 0.000019 -0.02 -0.02
58. D(C 10,C 5,C 4,H 13) 0.00 0.000053 -0.04 -0.04
59. D(C 6,C 5,C 4,H 13) -180.00 0.000037 -0.02 -180.02
60. D(C 6,C 5,C 4,C 3) 0.00 -0.000109 0.09 0.10
61. D(C 10,C 5,C 4,C 3) -180.00 -0.000093 0.08 -179.92
62. D(C 7,C 6,C 5,C 4) 180.00 -0.000014 0.01 180.01
63. D(H 14,C 6,C 5,C 10) 180.00 -0.000042 0.04 180.04
64. D(H 14,C 6,C 5,C 4) -0.00 -0.000026 0.02 0.02
65. D(C 7,C 6,C 5,C 10) -0.00 -0.000029 0.03 0.02
66. D(H 15,C 7,C 6,H 14) 0.00 0.000017 -0.01 -0.01
67. D(H 15,C 7,C 6,C 5) -180.00 0.000005 -0.00 -180.00
68. D(C 8,C 7,C 6,H 14) -180.00 0.000047 -0.04 -180.04
69. D(C 8,C 7,C 6,C 5) 0.00 0.000035 -0.03 -0.03
70. D(H 16,C 8,C 7,H 15) -0.00 0.000003 -0.00 -0.00
71. D(H 16,C 8,C 7,C 6) 180.00 -0.000029 0.02 180.02
72. D(C 9,C 8,C 7,H 15) 180.00 0.000015 -0.01 179.99
73. D(C 9,C 8,C 7,C 6) -0.00 -0.000016 0.01 0.01
74. D(H 17,C 9,C 8,H 16) -0.00 0.000001 -0.00 -0.00
75. D(H 17,C 9,C 8,C 7) 180.00 -0.000012 0.01 180.01
76. D(C 10,C 9,C 8,H 16) -180.00 0.000006 -0.01 -180.01
77. D(C 10,C 9,C 8,C 7) 0.00 -0.000006 0.00 0.01
78. D(C 9,C 10,C 5,C 4) -180.00 -0.000010 0.01 -179.99
79. D(H 18,C 10,C 9,H 17) 0.00 0.000002 -0.00 0.00
80. D(H 18,C 10,C 9,C 8) 180.00 -0.000004 0.00 180.00
81. D(C 5,C 10,C 9,H 17) -180.00 0.000018 -0.01 -180.01
82. D(C 5,C 10,C 9,C 8) -0.00 0.000012 -0.01 -0.01
83. D(H 18,C 10,C 5,C 6) -180.00 0.000022 -0.02 -180.02
84. D(H 18,C 10,C 5,C 4) 0.00 0.000006 -0.00 -0.00
85. D(C 9,C 10,C 5,C 6) 0.00 0.000005 -0.00 -0.00
----------------------------------------------------------------------------
Geometry step timings:
Preparation and reading OPT file: 0.000 s ( 0.641 %)
Internal coordinates : 0.000 s ( 0.641 %)
B/P matrices and projection : 0.001 s (22.499 %)
Hessian update/contruction : 0.001 s (35.600 %)
Making the step : 0.001 s (29.690 %)
Converting the step to Cartesian: 0.000 s ( 2.243 %)
Storing new data : 0.000 s ( 0.854 %)
Checking convergence : 0.000 s ( 0.570 %)
Final printing : 0.000 s ( 7.262 %)
Total time : 0.003 s
Time for energy+gradient : 5.694 s
Time for complete geometry iter : 6.391 s
*************************************************************
* GEOMETRY OPTIMIZATION CYCLE 2 *
*************************************************************
---------------------------------
CARTESIAN COORDINATES (ANGSTROEM)
---------------------------------
O 3.849394 0.393647 0.569196
C 3.372442 -0.675754 -0.142566
O 4.141835 -1.525054 -0.601611
C 1.923939 -0.769481 -0.301737
C 1.094610 0.171444 0.204411
C -0.368595 0.165244 0.095943
C -1.089709 -0.845074 -0.560625
C -2.488874 -0.814898 -0.642974
C -3.182764 0.251697 -0.053522
C -2.498551 1.276012 0.609168
C -1.106444 1.214022 0.671462
H 4.740384 0.697591 0.315374
H 1.538489 -1.634037 -0.848502
H 1.565460 1.009284 0.739373
H -0.573157 -1.692264 -1.030518
H -3.024620 -1.618884 -1.162792
H -4.280639 0.261156 -0.126182
H -3.038657 2.112127 1.071675
H -0.574542 2.023221 1.194426
----------------------------
CARTESIAN COORDINATES (A.U.)
----------------------------
NO LB ZA FRAG MASS X Y Z
0 O 8.0000 0 15.999 7.274301 0.743885 1.075624
1 C 6.0000 0 12.011 6.372991 -1.276989 -0.269411
2 O 8.0000 0 15.999 7.826933 -2.881934 -1.136880
3 C 6.0000 0 12.011 3.635717 -1.454109 -0.570200
4 C 6.0000 0 12.011 2.068512 0.323982 0.386281
5 C 6.0000 0 12.011 -0.696544 0.312265 0.181306
6 C 6.0000 0 12.011 -2.059252 -1.596958 -1.059427
7 C 6.0000 0 12.011 -4.703291 -1.539934 -1.215045
8 C 6.0000 0 12.011 -6.014552 0.475638 -0.101141
9 C 6.0000 0 12.011 -4.721576 2.411313 1.151161
10 C 6.0000 0 12.011 -2.090876 2.294168 1.268879
11 H 1.0000 0 1.008 8.958028 1.318256 0.595971
12 H 1.0000 0 1.008 2.907323 -3.087883 -1.603437
13 H 1.0000 0 1.008 2.958290 1.907271 1.397213
14 H 1.0000 0 1.008 -1.083109 -3.197915 -1.947396
15 H 1.0000 0 1.008 -5.715704 -3.059248 -2.197358
16 H 1.0000 0 1.008 -8.089235 0.493514 -0.238450
17 H 1.0000 0 1.008 -5.742229 3.991341 2.025173
18 H 1.0000 0 1.008 -1.085726 3.823334 2.257138
--------------------------------
INTERNAL COORDINATES (ANGSTROEM)
--------------------------------
O 0 0 0 0.000000000000 0.00000000 0.00000000
C 1 0 0 1.370294306367 0.00000000 0.00000000
O 2 1 0 1.234503392650 120.87179976 0.00000000
C 2 1 3 1.460233246767 116.87087195 178.75921559
C 4 2 1 1.352520999633 121.52035326 1.43118377
C 5 4 2 1.467232473231 125.51276170 179.96650381
C 6 5 4 1.404218205842 123.34854145 0.09498835
C 7 6 5 1.401911488456 121.63503565 180.01013243
C 8 7 6 1.402340917903 119.04650258 359.97017478
C 9 8 7 1.398759043380 120.93590712 0.00000000
C 10 9 8 1.394877679157 118.47655059 0.00000000
H 1 2 3 0.975023515145 115.22212538 30.28472694
H 4 2 1 1.093151469874 117.06855949 181.42133985
H 5 4 2 1.099936739628 116.70771736 0.08132125
H 7 6 5 1.097887239869 120.91046308 0.00000000
H 8 7 6 1.097099751276 119.96231623 179.99631469
H 9 8 7 1.100317320815 118.19612195 180.02415130
H 10 9 8 1.097595472177 121.11643799 180.00805289
H 11 10 9 1.100552453315 118.09207286 180.00305173
---------------------------
INTERNAL COORDINATES (A.U.)
---------------------------
O 0 0 0 0.000000000000 0.00000000 0.00000000
C 1 0 0 2.589480961905 0.00000000 0.00000000
O 2 1 0 2.332873323505 120.87179976 0.00000000
C 2 1 3 2.759440928037 116.87087195 178.75921559
C 4 2 1 2.555894279684 121.52035326 1.43118377
C 5 4 2 2.772667549202 125.51276170 179.96650381
C 6 5 4 2.653587841308 123.34854145 0.09498835
C 7 6 5 2.649228777179 121.63503565 180.01013243
C 8 7 6 2.650040281229 119.04650258 359.97017478
C 9 8 7 2.643271519333 120.93590712 0.00000000
C 10 9 8 2.635936803926 118.47655059 0.00000000
H 1 2 3 1.842527417757 115.22212538 30.28472694
H 4 2 1 2.065756900956 117.06855949 181.42133985
H 5 4 2 2.078579202535 116.70771736 0.08132125
H 7 6 5 2.074706209279 120.91046308 0.00000000
H 8 7 6 2.073218071504 119.96231623 179.99631469
H 9 8 7 2.079298396750 118.19612195 180.02415130
H 10 9 8 2.074154848247 121.11643799 180.00805289
H 11 10 9 2.079742732780 118.09207286 180.00305173
************************************************************
* 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 ... 19
Number of basis functions ... 194
Number of shells ... 90
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 ... 627
# of shells in Aux-J ... 205
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 = 90
=> 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 ... 4095
Shell pairs after pre-screening ... 3487
Total number of primitive shell pairs ... 15045
Primitive shell pairs kept ... 9047
la=0 lb=0: 1055 shell pairs
la=1 lb=0: 1272 shell pairs
la=1 lb=1: 405 shell pairs
la=2 lb=0: 436 shell pairs
la=2 lb=1: 270 shell pairs
la=2 lb=2: 49 shell pairs
Checking whether 4 symmetric matrices of dimension 194 fit in memory
:Max Core in MB = 4096.00
MB in use = 8.13
MB left = 4087.87
MB needed = 0.58
Data fit in memory = YES
Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.0 sec)
Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 527.102984570264 Eh
Diagonalization of the overlap matrix:
Smallest eigenvalue ... 3.051e-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 ... 0.004 sec
-------------------
DFT GRID GENERATION
-------------------
General Integration Accuracy IntAcc ... 4.388
Radial Grid Type RadialGrid ... OptM3 with GC (2021)
Angular Grid (max. ang.) AngularGrid ... 4 (Lebedev-302)
Angular grid pruning method GridPruning ... 4 (adaptive)
Weight generation scheme WeightScheme... mBecke (2022)
Basis function cutoff BFCut ... 1.0000e-11
Integration weight cutoff WCut ... 1.0000e-14
Partially contracted basis set ... off
Rotationally invariant grid construction ... off
Angular grids for H and He will be reduced by one unit
Total number of grid points ... 92031
Total number of batches ... 1445
Average number of points per batch ... 63
Average number of grid points per atom ... 4844
Grids setup in 0.4 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: 24.5 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: 10.9 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 -497.2564743139203074 0.00e+00 2.51e-03 2.41e-02 2.17e-02 0.700 0.1
2 -497.2584402985564793 -1.97e-03 2.06e-03 1.99e-02 1.64e-02 0.700 0.1
***Turning on AO-DIIS***
3 -497.2597891551702105 -1.35e-03 1.45e-03 1.40e-02 1.18e-02 0.700 0.1
4 -497.2607031574266330 -9.14e-04 3.51e-03 3.49e-02 8.29e-03 0.000 0.2
*** Initializing SOSCF ***
---------------------------------------S-O-S-C-F--------------------------------------
Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec)
--------------------------------------------------------------------------------------
5 -497.2628573020733711 -2.15e-03 2.35e-04 2.63e-03 1.77e-03 0.1
*** Restarting incremental Fock matrix formation ***
6 -497.2628650526232832 -7.75e-06 3.06e-04 3.67e-03 4.40e-04 0.1
7 -497.2628266466233526 3.84e-05 2.44e-04 3.01e-03 1.61e-03 0.1
8 -497.2628699938079535 -4.33e-05 1.23e-04 1.05e-03 1.51e-04 0.1
9 -497.2628666876532861 3.31e-06 8.52e-05 8.16e-04 4.16e-04 0.1
10 -497.2628706525217694 -3.96e-06 5.03e-05 5.73e-04 8.61e-05 0.1
11 -497.2628700695725001 5.83e-07 3.51e-05 3.63e-04 1.65e-04 0.1
12 -497.2628708463391831 -7.77e-07 6.37e-06 5.76e-05 8.44e-06 0.1
13 -497.2628708344882398 1.19e-08 4.20e-06 3.97e-05 1.73e-05 0.1
14 -497.2628708485428888 -1.41e-08 1.32e-06 1.15e-05 1.58e-06 0.1
*** Gradient check signals convergence ***
*****************************************************
* SUCCESS *
* SCF CONVERGED AFTER 14 CYCLES *
*****************************************************
**** ENERGY FILE WAS UPDATED (orca.en.tmp) ****
----------------
TOTAL SCF ENERGY
----------------
Total Energy : -497.26287084870978 Eh -13531.21063 eV
Components:
Nuclear Repulsion : 527.10298457026352 Eh 14343.20140 eV
Electronic Energy : -1024.36585541897330 Eh -27874.41203 eV
One Electron Energy: -1719.92156110182168 Eh -46801.44502 eV
Two Electron Energy: 695.55570568284838 Eh 18927.03298 eV
Virial components:
Potential Energy : -989.74019902128680 Eh -26932.20002 eV
Kinetic Energy : 492.47732817257707 Eh 13400.98939 eV
Virial Ratio : 2.00971728524822
DFT components:
N(Alpha) : 38.999998996303 electrons
N(Beta) : 38.999998996303 electrons
N(Total) : 77.999997992607 electrons
E(X) : -65.631368373120 Eh
E(C) : -2.607648352373 Eh
E(XC) : -68.239016725493 Eh
---------------
SCF CONVERGENCE
---------------
Last Energy change ... 1.4055e-08 Tolerance : 1.0000e-08
Last MAX-Density change ... 1.1474e-05 Tolerance : 1.0000e-07
Last RMS-Density change ... 1.3169e-06 Tolerance : 5.0000e-09
Last DIIS Error ... 1.7718e-03 Tolerance : 5.0000e-07
Last Orbital Gradient ... 1.5812e-06 Tolerance : 1.0000e-05
Last Orbital Rotation ... 1.2174e-05 Tolerance : 1.0000e-05
Total SCF time: 0 days 0 hours 0 min 2 sec
Finished LeanSCF after 2.3 sec
Maximum memory used throughout the entire LEANSCF-calculation: 11.2 MB
-------------------------------------------------------------------------------
DFT DISPERSION CORRECTION
DFTD4 V3.4.0
-------------------------------------------------------------------------------
------------------------- ----------------
Dispersion correction -0.019808370
------------------------- ----------------
------------------------- --------------------
FINAL SINGLE POINT ENERGY -497.282679218773
------------------------- --------------------
************************************************************
* 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 ( 0.2 sec)
XC gradient ... done ( 0.6 sec)
Dispersion correction ... done ( 0.0 sec)
-------------------
DISPERSION GRADIENT
-------------------
1 O : 0.000234794 0.000112738 0.000094626
2 C : 0.000276397 -0.000052169 -0.000015320
3 O : 0.000212724 -0.000154425 -0.000077495
4 C : 0.000276207 -0.000137239 -0.000059849
5 C : 0.000193561 0.000072034 0.000059258
6 C : -0.000025089 0.000049840 0.000028152
7 C : -0.000138631 -0.000217857 -0.000140450
8 C : -0.000294046 -0.000204644 -0.000143781
9 C : -0.000329079 0.000014506 -0.000014983
10 C : -0.000257482 0.000232472 0.000120702
11 C : -0.000088108 0.000281851 0.000162432
12 H : 0.000064661 0.000018223 0.000002158
13 H : 0.000069397 -0.000077900 -0.000041291
14 H : 0.000071466 0.000051227 0.000037853
15 H : -0.000026924 -0.000113065 -0.000069460
16 H : -0.000070230 -0.000080825 -0.000053469
17 H : -0.000109061 0.000002509 -0.000006307
18 H : -0.000064334 0.000084814 0.000046200
19 H : 0.000003775 0.000117911 0.000071025
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 ... 0.0010372899
RMS gradient ... 0.0001373924
MAX gradient ... 0.0003290791
------------------
CARTESIAN GRADIENT
------------------
1 O : 0.023911075 -0.013808324 -0.003979755
2 C : -0.038223383 0.021377927 0.010621283
3 O : 0.010140812 -0.011760457 -0.001190703
4 C : 0.001018790 -0.009726936 -0.008814122
5 C : 0.009989274 -0.000160035 0.001153937
6 C : -0.006251516 -0.002896096 -0.002190625
7 C : 0.007368675 0.011486269 0.007376052
8 C : -0.009553134 -0.004618527 -0.003409472
9 C : 0.011909610 0.002829465 0.002539031
10 C : -0.000652405 0.004315459 0.002557678
11 C : -0.001984592 -0.012690055 -0.007732905
12 H : -0.003277174 0.014551712 0.003297836
13 H : -0.003684045 0.004628026 0.001912390
14 H : 0.001650918 -0.002212867 -0.001098605
15 H : -0.003131129 0.000589781 0.000073057
16 H : 0.001327374 0.000908442 0.000640766
17 H : 0.001068203 -0.002073517 -0.001176509
18 H : 0.000994882 -0.000826803 -0.000433743
19 H : -0.002622232 0.000086536 -0.000145592
Difference to translation invariance:
: -0.0000000000 0.0000000000 0.0000000000
Difference to rotation invariance:
: 0.0000339129 0.0000115813 -0.0001500759
Norm of the Cartesian gradient ... 0.0667796173
RMS gradient ... 0.0088451764
MAX gradient ... 0.0382233830
-------
TIMINGS
-------
Total SCF gradient time .... 0.899 sec
Densities .... 0.001 sec ( 0.1%)
One electron gradient .... 0.033 sec ( 3.7%)
RI-J Coulomb gradient .... 0.224 sec ( 24.9%)
XC gradient .... 0.613 sec ( 68.2%)
Maximum memory used throughout the entire SCFGRAD-calculation: 30.7 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 .... 19
Number of internal coordinates .... 85
Current Energy .... -497.282679219 Eh
Current gradient norm .... 0.066779617 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 .... 0.928132537
Lowest eigenvalues of augmented Hessian:
-0.010650098 0.016086545 0.016183394 0.017919276 0.024871582
Length of the computed step .... 0.401074083
Warning: the length of the step is outside the trust region - taking restricted step instead
The input lambda is .... 0.015047
iter: 5 x= -0.006416 g= 38.986493 f(x)= 0.303534
iter: 10 x= -0.023342 g= 3.343699 f(x)= 0.000003
The output lambda is .... -0.023342 (12 iterations)
The final length of the internal step .... 0.300000000
Converting the step to Cartesian space:
Initial RMS(Int)= 0.0325395687
Transforming coordinates:
Iter 0: RMS(Cart)= 0.0422464529 RMS(Int)= 1.1807173397
Iter 5: RMS(Cart)= 0.0000026629 RMS(Int)= 0.0000021029
done
Storing new coordinates .... done
The predicted energy change is .... -0.005616692
Previously predicted energy change .... -0.019886547
Actually observed energy change .... -0.023752616
Ratio of predicted to observed change .... 1.194406267
New trust radius .... 0.450000000
.--------------------.
----------------------|Geometry convergence|-------------------------
Item value Tolerance Converged
---------------------------------------------------------------------
Energy change -0.0237526161 0.0000050000 NO
RMS gradient 0.0049949438 0.0001000000 NO
MAX gradient 0.0237049734 0.0003000000 NO
RMS step 0.0325395687 0.0020000000 NO
MAX step 0.1914600189 0.0040000000 NO
-------------------------------------------------------------------------
........................................................
Max(Bonds) 0.0138 Max(Angles) 5.40
Max(Dihed) 10.97 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) 1.3703 0.007411 -0.0115 1.3588
2. B(O 2,C 1) 1.2345 0.014853 -0.0138 1.2207
3. B(C 3,C 1) 1.4602 -0.005769 0.0084 1.4686
4. B(C 4,C 3) 1.3525 -0.010559 0.0123 1.3648
5. B(C 5,C 4) 1.4672 0.001676 -0.0017 1.4656
6. B(C 6,C 5) 1.4042 -0.009420 0.0125 1.4167
7. B(C 7,C 6) 1.4019 0.000845 -0.0005 1.4014
8. B(C 8,C 7) 1.4023 -0.004276 0.0058 1.4081
9. B(C 9,C 8) 1.3988 -0.004474 0.0062 1.4050
10. B(C 10,C 9) 1.3949 -0.005796 0.0080 1.4029
11. B(C 10,C 5) 1.4056 -0.008124 0.0112 1.4168
12. B(H 11,O 0) 0.9750 0.000684 -0.0051 0.9700
13. B(H 12,C 3) 1.0932 -0.003319 0.0077 1.1009
14. B(H 13,C 4) 1.0999 -0.001513 0.0040 1.1040
15. B(H 14,C 6) 1.0979 -0.001959 0.0053 1.1032
16. B(H 15,C 7) 1.0971 -0.001617 0.0039 1.1010
17. B(H 16,C 8) 1.1003 -0.001006 0.0031 1.1035
18. B(H 17,C 9) 1.0976 -0.001303 0.0032 1.1008
19. B(H 18,C 10) 1.1006 -0.001274 0.0038 1.1043
20. A(C 1,O 0,H 11) 115.22 0.023705 -5.40 109.82
21. A(O 0,C 1,O 2) 120.87 -0.009834 1.95 122.82
22. A(O 0,C 1,C 3) 116.87 0.016021 -3.18 113.69
23. A(O 2,C 1,C 3) 122.25 -0.006193 1.22 123.47
24. A(C 1,C 3,H 12) 117.07 0.009252 -2.00 115.07
25. A(C 4,C 3,H 12) 121.41 -0.001554 0.48 121.89
26. A(C 1,C 3,C 4) 121.52 -0.007698 1.52 123.04
27. A(C 3,C 4,C 5) 125.51 -0.005611 1.14 126.66
28. A(C 3,C 4,H 13) 116.71 0.000151 0.05 116.75
29. A(C 5,C 4,H 13) 117.78 0.005461 -1.19 116.59
30. A(C 4,C 5,C 10) 119.35 0.001929 -0.40 118.95
31. A(C 4,C 5,C 6) 123.35 0.000280 -0.07 123.28
32. A(C 6,C 5,C 10) 117.31 -0.002208 0.47 117.78
33. A(C 5,C 6,C 7) 121.64 0.002942 -0.58 121.05
34. A(C 7,C 6,H 14) 117.45 -0.004077 0.85 118.31
35. A(C 5,C 6,H 14) 120.91 0.001135 -0.27 120.64
36. A(C 8,C 7,H 15) 120.99 0.003166 -0.61 120.38
37. A(C 6,C 7,H 15) 119.96 0.001883 -0.33 119.63
38. A(C 6,C 7,C 8) 119.05 -0.005050 0.94 119.99
39. A(C 9,C 8,H 16) 120.87 0.000657 -0.16 120.71
40. A(C 7,C 8,H 16) 118.20 -0.004360 0.95 119.14
41. A(C 7,C 8,C 9) 120.94 0.003702 -0.79 120.15
42. A(C 10,C 9,H 17) 120.41 0.001814 -0.35 120.06
43. A(C 8,C 9,H 17) 121.12 0.002656 -0.54 120.58
44. A(C 8,C 9,C 10) 118.48 -0.004470 0.88 119.36
45. A(C 9,C 10,H 18) 118.09 -0.004933 0.99 119.08
46. A(C 5,C 10,H 18) 119.31 -0.000151 -0.06 119.25
47. A(C 5,C 10,C 9) 122.60 0.005084 -0.93 121.67
48. D(C 3,C 1,O 0,H 11) -150.96 0.006642 -9.77 -160.72
49. D(O 2,C 1,O 0,H 11) 30.28 0.007047 -10.97 19.31
50. D(C 4,C 3,C 1,O 2) -179.83 -0.000831 1.56 -178.27
51. D(C 4,C 3,C 1,O 0) 1.43 -0.000377 0.31 1.74
52. D(H 12,C 3,C 1,O 0) -178.58 -0.000349 0.27 -178.31
53. D(H 12,C 3,C 1,O 2) 0.16 -0.000803 1.52 1.68
54. D(C 5,C 4,C 3,C 1) 179.97 -0.000043 0.05 180.01
55. D(H 13,C 4,C 3,C 1) 0.08 -0.000085 0.08 0.16
56. D(H 13,C 4,C 3,H 12) -179.91 -0.000116 0.12 -179.79
57. D(C 5,C 4,C 3,H 12) -0.02 -0.000074 0.09 0.06
58. D(C 10,C 5,C 4,H 13) -0.04 -0.000014 0.04 0.00
59. D(C 6,C 5,C 4,H 13) 179.98 -0.000019 0.05 180.02
60. D(C 6,C 5,C 4,C 3) 0.09 -0.000055 0.08 0.17
61. D(C 10,C 5,C 4,C 3) -179.92 -0.000050 0.07 -179.85
62. D(C 7,C 6,C 5,C 4) -179.99 -0.000012 0.02 -179.97
63. D(H 14,C 6,C 5,C 10) -179.96 -0.000026 0.03 -179.93
64. D(H 14,C 6,C 5,C 4) 0.02 -0.000021 0.03 0.05
65. D(C 7,C 6,C 5,C 10) 0.02 -0.000018 0.02 0.05
66. D(H 15,C 7,C 6,H 14) -0.01 0.000012 -0.01 -0.03
67. D(H 15,C 7,C 6,C 5) 180.00 0.000003 -0.00 179.99
68. D(C 8,C 7,C 6,H 14) 179.96 0.000024 -0.03 179.93
69. D(C 8,C 7,C 6,C 5) -0.03 0.000016 -0.02 -0.05
70. D(H 16,C 8,C 7,H 15) -0.00 0.000000 -0.00 -0.00
71. D(H 16,C 8,C 7,C 6) -179.98 -0.000012 0.01 -179.96
72. D(C 9,C 8,C 7,H 15) 179.99 0.000007 -0.01 179.98
73. D(C 9,C 8,C 7,C 6) 0.01 -0.000005 0.00 0.02
74. D(H 17,C 9,C 8,H 16) -0.00 -0.000001 0.00 -0.00
75. D(H 17,C 9,C 8,C 7) -179.99 -0.000008 0.01 -179.98
76. D(C 10,C 9,C 8,H 16) 180.00 0.000003 -0.00 179.99
77. D(C 10,C 9,C 8,C 7) 0.01 -0.000004 0.00 0.01
78. D(C 9,C 10,C 5,C 4) -179.99 0.000006 -0.01 -180.00
79. D(H 18,C 10,C 9,H 17) 0.00 0.000002 -0.00 -0.00
80. D(H 18,C 10,C 9,C 8) -180.00 -0.000002 0.00 -180.00
81. D(C 5,C 10,C 9,H 17) 179.99 0.000004 -0.00 179.98
82. D(C 5,C 10,C 9,C 8) -0.01 -0.000000 0.00 -0.01
83. D(H 18,C 10,C 5,C 6) 179.98 0.000012 -0.01 179.97
84. D(H 18,C 10,C 5,C 4) -0.00 0.000007 -0.01 -0.01
85. D(C 9,C 10,C 5,C 6) -0.00 0.000011 -0.01 -0.02
----------------------------------------------------------------------------
Geometry step timings:
Preparation and reading OPT file: 0.000 s ( 0.864 %)
Internal coordinates : 0.000 s ( 1.138 %)
B/P matrices and projection : 0.003 s (67.622 %)
Hessian update/contruction : 0.000 s ( 7.205 %)
Making the step : 0.001 s (17.063 %)
Converting the step to Cartesian: 0.000 s ( 1.222 %)
Storing new data : 0.000 s ( 0.400 %)
Checking convergence : 0.000 s ( 0.442 %)
Final printing : 0.000 s ( 3.981 %)
Total time : 0.005 s
Time for energy+gradient : 5.588 s
Time for complete geometry iter : 6.211 s
*************************************************************
* GEOMETRY OPTIMIZATION CYCLE 3 *
*************************************************************
---------------------------------
CARTESIAN COORDINATES (ANGSTROEM)
---------------------------------
O 3.816527 0.411025 0.558241
C 3.405996 -0.669079 -0.156725
O 4.182278 -1.485277 -0.627194
C 1.947783 -0.758087 -0.306646
C 1.089687 0.177715 0.193940
C -0.372261 0.168093 0.091378
C -1.098899 -0.856898 -0.563139
C -2.497956 -0.818827 -0.633976
C -3.203496 0.249686 -0.048121
C -2.508004 1.279298 0.607754
C -1.107387 1.230989 0.671965
H 4.751850 0.590790 0.374659
H 1.588536 -1.640927 -0.857540
H 1.541873 1.030871 0.729122
H -0.574358 -1.707360 -1.030591
H -3.039172 -1.627863 -1.148597
H -4.305005 0.265313 -0.111682
H -3.052501 2.117831 1.068443
H -0.565490 2.042707 1.188707
----------------------------
CARTESIAN COORDINATES (A.U.)
----------------------------
NO LB ZA FRAG MASS X Y Z
0 O 8.0000 0 15.999 7.212191 0.776724 1.054923
1 C 6.0000 0 12.011 6.436400 -1.264376 -0.296167
2 O 8.0000 0 15.999 7.903361 -2.806768 -1.185225
3 C 6.0000 0 12.011 3.680776 -1.432576 -0.579477
4 C 6.0000 0 12.011 2.059209 0.335833 0.366494
5 C 6.0000 0 12.011 -0.703471 0.317649 0.172680
6 C 6.0000 0 12.011 -2.076619 -1.619302 -1.064179
7 C 6.0000 0 12.011 -4.720454 -1.547359 -1.198041
8 C 6.0000 0 12.011 -6.053729 0.471837 -0.090935
9 C 6.0000 0 12.011 -4.739441 2.417524 1.148489
10 C 6.0000 0 12.011 -2.092658 2.326232 1.269830
11 H 1.0000 0 1.008 8.979696 1.116432 0.708003
12 H 1.0000 0 1.008 3.001898 -3.100904 -1.620515
13 H 1.0000 0 1.008 2.913718 1.948064 1.377841
14 H 1.0000 0 1.008 -1.085380 -3.226443 -1.947534
15 H 1.0000 0 1.008 -5.743203 -3.076214 -2.170533
16 H 1.0000 0 1.008 -8.135280 0.501369 -0.211048
17 H 1.0000 0 1.008 -5.768391 4.002121 2.019066
18 H 1.0000 0 1.008 -1.068620 3.860157 2.246330
--------------------------------
INTERNAL COORDINATES (ANGSTROEM)
--------------------------------
O 0 0 0 0.000000000000 0.00000000 0.00000000
C 1 0 0 1.358799673923 0.00000000 0.00000000
O 2 1 0 1.220711081752 122.82992396 0.00000000
C 2 1 3 1.468599508765 113.69585811 179.98167260
C 4 2 1 1.364785842885 123.04473375 1.74227692
C 5 4 2 1.465572421304 126.65643153 180.01278652
C 6 5 4 1.416687165484 123.27974035 0.17248652
C 7 6 5 1.401366355499 121.04871302 180.02693895
C 8 7 6 1.408094929687 119.98793274 359.95313886
C 9 8 7 1.404985036557 120.15160284 0.00000000
C 10 9 8 1.402920601615 119.36262652 0.00000000
H 1 2 3 0.969972979294 109.82003353 19.30442061
H 4 2 1 1.100885991507 115.06867038 181.69384623
H 5 4 2 1.103977919186 116.75467406 0.16032436
H 7 6 5 1.103150017090 120.64173612 0.04744500
H 8 7 6 1.101038966611 119.63044494 179.99177964
H 9 8 7 1.103452174440 119.14083726 180.03620588
H 10 9 8 1.100839923879 120.57891254 180.01659655
H 11 10 9 1.104337170691 119.07796787 180.00471673
---------------------------
INTERNAL COORDINATES (A.U.)
---------------------------
O 0 0 0 0.000000000000 0.00000000 0.00000000
C 1 0 0 2.567759254576 0.00000000 0.00000000
O 2 1 0 2.306809633153 122.82992396 0.00000000
C 2 1 3 2.775250871978 113.69585811 179.98167260
C 4 2 1 2.579071474506 123.04473375 1.74227692
C 5 4 2 2.769530505692 126.65643153 180.01278652
C 6 5 4 2.677150760206 123.27974035 0.17248652
C 7 6 5 2.648198625185 121.04871302 180.02693895
C 8 7 6 2.660913787672 119.98793274 359.95313886
C 9 8 7 2.655036941350 120.15160284 0.00000000
C 10 9 8 2.651135724689 119.36262652 0.00000000
H 1 2 3 1.832983288168 109.82003353 19.30442061
H 4 2 1 2.080373028619 115.06867038 181.69384623
H 5 4 2 2.086215925158 116.75467406 0.16032436
H 7 6 5 2.084651416931 120.64173612 0.04744500
H 8 7 6 2.080662109671 119.63044494 179.99177964
H 9 8 7 2.085222411571 119.14083726 180.03620588
H 10 9 8 2.080285973419 120.57891254 180.01659655
H 11 10 9 2.086894812116 119.07796787 180.00471673
************************************************************
* 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 ... 19
Number of basis functions ... 194
Number of shells ... 90
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 ... 627
# of shells in Aux-J ... 205
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 = 90
=> 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 ... 4095
Shell pairs after pre-screening ... 3478
Total number of primitive shell pairs ... 15045
Primitive shell pairs kept ... 9020
la=0 lb=0: 1051 shell pairs
la=1 lb=0: 1270 shell pairs
la=1 lb=1: 404 shell pairs
la=2 lb=0: 436 shell pairs
la=2 lb=1: 268 shell pairs
la=2 lb=2: 49 shell pairs
Checking whether 4 symmetric matrices of dimension 194 fit in memory
:Max Core in MB = 4096.00
MB in use = 8.12
MB left = 4087.88
MB needed = 0.58
Data fit in memory = YES
Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.0 sec)
Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 525.892882199736 Eh
Diagonalization of the overlap matrix:
Smallest eigenvalue ... 3.202e-04
Time for diagonalization ... 0.003 sec
Threshold for overlap eigenvalues ... 1.000e-07
Number of eigenvalues below threshold ... 0
Time for construction of square roots ... 0.001 sec
Total time needed ... 0.005 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 ... 92049
Total number of batches ... 1448
Average number of points per batch ... 63
Average number of grid points per atom ... 4845
Grids setup in 0.4 sec
Initializing property integral containers ... done ( 0.0 sec)
SHARK setup successfully completed in 0.5 seconds
Maximum memory used throughout the entire STARTUP-calculation: 24.4 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 0.5 sec
Maximum memory used throughout the entire GUESS-calculation: 10.9 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 -497.2641915947713187 0.00e+00 1.37e-03 1.40e-02 3.37e-02 0.700 0.1
2 -497.2656640601173876 -1.47e-03 1.17e-03 1.23e-02 2.46e-02 0.700 0.1
***Turning on AO-DIIS***
3 -497.2667328656751806 -1.07e-03 8.42e-04 8.95e-03 1.70e-02 0.700 0.1
4 -497.2674638894980035 -7.31e-04 2.03e-03 2.12e-02 1.19e-02 0.000 0.1
*** Initializing SOSCF ***
---------------------------------------S-O-S-C-F--------------------------------------
Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec)
--------------------------------------------------------------------------------------
5 -497.2692143107794891 -1.75e-03 1.42e-04 1.81e-03 9.71e-04 0.1
*** Restarting incremental Fock matrix formation ***
6 -497.2692165534515425 -2.24e-06 1.97e-04 2.13e-03 3.22e-04 0.1
7 -497.2692015507409451 1.50e-05 1.55e-04 1.86e-03 1.09e-03 0.1
8 -497.2692189232038800 -1.74e-05 9.70e-05 8.82e-04 1.17e-04 0.1
9 -497.2692173069249293 1.62e-06 6.56e-05 5.39e-04 2.78e-04 0.1
10 -497.2692193887344274 -2.08e-06 4.04e-05 4.60e-04 8.45e-05 0.1
11 -497.2692188804699072 5.08e-07 2.93e-05 3.35e-04 1.56e-04 0.1
12 -497.2692195045955259 -6.24e-07 5.11e-06 3.55e-05 6.57e-06 0.1
13 -497.2692194981360672 6.46e-09 3.43e-06 2.29e-05 1.51e-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 : -497.26921950653593 Eh -13531.38339 eV
Components:
Nuclear Repulsion : 525.89288219973582 Eh 14310.27284 eV
Electronic Energy : -1023.16210170627176 Eh -27841.65623 eV
One Electron Energy: -1717.46585285213746 Eh -46734.62180 eV
Two Electron Energy: 694.30375114586570 Eh 18892.96557 eV
Virial components:
Potential Energy : -989.65653105703313 Eh -26929.92330 eV
Kinetic Energy : 492.38731155049715 Eh 13398.53992 eV
Virial Ratio : 2.00991477205346
DFT components:
N(Alpha) : 39.000002904499 electrons
N(Beta) : 39.000002904499 electrons
N(Total) : 78.000005808998 electrons
E(X) : -65.607190464579 Eh
E(C) : -2.606168438021 Eh
E(XC) : -68.213358902600 Eh
---------------
SCF CONVERGENCE
---------------
Last Energy change ... -6.4595e-09 Tolerance : 1.0000e-08
Last MAX-Density change ... 2.2930e-05 Tolerance : 1.0000e-07
Last RMS-Density change ... 3.4293e-06 Tolerance : 5.0000e-09
Last DIIS Error ... 9.7065e-04 Tolerance : 5.0000e-07
Last Orbital Gradient ... 1.5117e-05 Tolerance : 1.0000e-05
Last Orbital Rotation ... 4.1331e-05 Tolerance : 1.0000e-05
Total SCF time: 0 days 0 hours 0 min 2 sec
Finished LeanSCF after 2.3 sec
Maximum memory used throughout the entire LEANSCF-calculation: 11.2 MB
-------------------------------------------------------------------------------
DFT DISPERSION CORRECTION
DFTD4 V3.4.0
-------------------------------------------------------------------------------
------------------------- ----------------
Dispersion correction -0.019725724
------------------------- ----------------
------------------------- --------------------
FINAL SINGLE POINT ENERGY -497.288945230748
------------------------- --------------------
************************************************************
* 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 : 0.000230127 0.000114231 0.000094023
2 C : 0.000273995 -0.000051425 -0.000015358
3 O : 0.000213227 -0.000147563 -0.000078009
4 C : 0.000278946 -0.000133386 -0.000058903
5 C : 0.000191963 0.000073327 0.000058100
6 C : -0.000025253 0.000049509 0.000027676
7 C : -0.000139181 -0.000224329 -0.000141801
8 C : -0.000290700 -0.000206972 -0.000141867
9 C : -0.000331092 0.000013262 -0.000014220
10 C : -0.000257220 0.000232028 0.000120200
11 C : -0.000082380 0.000284916 0.000163125
12 H : 0.000062508 0.000011533 0.000002522
13 H : 0.000069614 -0.000078059 -0.000041707
14 H : 0.000070001 0.000052308 0.000037158
15 H : -0.000026832 -0.000113507 -0.000068675
16 H : -0.000069259 -0.000080636 -0.000052352
17 H : -0.000108746 0.000002669 -0.000005649
18 H : -0.000064127 0.000084432 0.000045727
19 H : 0.000004409 0.000117661 0.000070009
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 ... 0.0010358633
RMS gradient ... 0.0001372034
MAX gradient ... 0.0003310915
------------------
CARTESIAN GRADIENT
------------------
1 O : 0.011814266 -0.011462021 -0.002809701
2 C : -0.005398186 0.006668125 0.003375480
3 O : -0.002620717 -0.000739325 0.002815761
4 C : 0.009028531 -0.005600939 -0.005887068
5 C : -0.000967864 0.004807493 0.003179859
6 C : -0.000020323 -0.001364975 -0.000716025
7 C : 0.002521121 0.003516930 0.002220935
8 C : -0.003998434 -0.002804436 -0.001935459
9 C : 0.003357272 0.001068743 0.000856760
10 C : -0.002112746 0.003563533 0.001960949
11 C : 0.000555979 -0.003353123 -0.001926595
12 H : -0.008973277 0.007043118 0.000180400
13 H : -0.002097422 -0.000044815 -0.000443855
14 H : 0.001442005 0.000352037 0.000277524
15 H : -0.000761547 -0.002146321 -0.001330621
16 H : 0.000133562 -0.000604600 -0.000345783
17 H : -0.001548965 -0.001158959 -0.000787136
18 H : -0.000070355 0.000445926 0.000254522
19 H : -0.000282899 0.001813610 0.001060053
Difference to translation invariance:
: -0.0000000000 -0.0000000000 0.0000000000
Difference to rotation invariance:
: -0.0000183369 -0.0000680799 -0.0000548873
Norm of the Cartesian gradient ... 0.0285930932
RMS gradient ... 0.0037872477
MAX gradient ... 0.0118142659
-------
TIMINGS
-------
Total SCF gradient time .... 0.644 sec
Densities .... 0.000 sec ( 0.1%)
One electron gradient .... 0.032 sec ( 5.0%)
RI-J Coulomb gradient .... 0.147 sec ( 22.8%)
XC gradient .... 0.424 sec ( 65.9%)
Maximum memory used throughout the entire SCFGRAD-calculation: 30.7 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 .... 19
Number of internal coordinates .... 85
Current Energy .... -497.288945231 Eh
Current gradient norm .... 0.028593093 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 .... 0.927559721
Lowest eigenvalues of augmented Hessian:
-0.004458762 0.016082789 0.016183334 0.018091707 0.021465840
Length of the computed step .... 0.402858096
The final length of the internal step .... 0.402858096
Converting the step to Cartesian space:
Initial RMS(Int)= 0.0436960956
Transforming coordinates:
Iter 0: RMS(Cart)= 0.0671183576 RMS(Int)= 1.1809178249
Iter 5: RMS(Cart)= 0.0000375201 RMS(Int)= 0.0000282133
Iter 10: RMS(Cart)= 0.0000000526 RMS(Int)= 0.0000000424
done
Storing new coordinates .... done
The predicted energy change is .... -0.002591198
Previously predicted energy change .... -0.005616692
Actually observed energy change .... -0.006266012
Ratio of predicted to observed change .... 1.115605429
New trust radius .... 0.675000000
.--------------------.
----------------------|Geometry convergence|-------------------------
Item value Tolerance Converged
---------------------------------------------------------------------
Energy change -0.0062660120 0.0000050000 NO
RMS gradient 0.0021856266 0.0001000000 NO
MAX gradient 0.0106874662 0.0003000000 NO
RMS step 0.0436960956 0.0020000000 NO
MAX step 0.2913141211 0.0040000000 NO
-------------------------------------------------------------------------
........................................................
Max(Bonds) 0.0090 Max(Angles) 3.95
Max(Dihed) 16.69 Max(Improp) 0.00
---------------------------------------------------------------------
The optimization has not yet converged - more geometry cycles are needed
---------------------------------------------------------------------------
Redundant Internal Coordinates
(Angstroem and degrees)
Definition Value dE/dq Step New-Value
----------------------------------------------------------------------------
1. B(C 1,O 0) 1.3588 -0.004037 0.0012 1.3600
2. B(O 2,C 1) 1.2207 -0.002258 -0.0029 1.2178
3. B(C 3,C 1) 1.4686 -0.004686 0.0090 1.4776
4. B(C 4,C 3) 1.3648 0.004953 0.0009 1.3657
5. B(C 5,C 4) 1.4656 0.002277 -0.0029 1.4626
6. B(C 6,C 5) 1.4167 0.000603 0.0041 1.4208
7. B(C 7,C 6) 1.4014 0.002448 -0.0025 1.3989
8. B(C 8,C 7) 1.4081 0.001159 0.0010 1.4091
9. B(C 9,C 8) 1.4050 0.001730 0.0007 1.4057
10. B(C 10,C 9) 1.4029 0.001819 0.0013 1.4042
11. B(C 10,C 5) 1.4168 0.001308 0.0030 1.4197
12. B(H 11,O 0) 0.9700 -0.007381 0.0079 0.9779
13. B(H 12,C 3) 1.1009 0.000942 0.0022 1.1031
14. B(H 13,C 4) 1.1040 0.000997 0.0005 1.1044
15. B(H 14,C 6) 1.1032 0.001856 -0.0003 1.1029
16. B(H 15,C 7) 1.1010 0.000540 0.0009 1.1020
17. B(H 16,C 8) 1.1035 0.001575 -0.0008 1.1026
18. B(H 17,C 9) 1.1008 0.000481 0.0007 1.1016
19. B(H 18,C 10) 1.1043 0.001690 -0.0007 1.1036
20. A(C 1,O 0,H 11) 109.82 0.010687 -3.95 105.87
21. A(O 0,C 1,O 2) 122.83 0.001178 0.42 123.25
22. A(O 0,C 1,C 3) 113.70 0.000723 -1.10 112.59
23. A(O 2,C 1,C 3) 123.47 -0.001901 0.69 124.17
24. A(C 1,C 3,H 12) 115.07 0.003876 -1.40 113.67
25. A(C 4,C 3,H 12) 121.89 -0.000100 0.24 122.12
26. A(C 1,C 3,C 4) 123.04 -0.003775 1.16 124.21
27. A(C 3,C 4,C 5) 126.66 -0.001402 0.63 127.29
28. A(C 3,C 4,H 13) 116.75 -0.000482 0.14 116.89
29. A(C 5,C 4,H 13) 116.59 0.001884 -0.77 115.82
30. A(C 4,C 5,C 10) 118.95 0.000585 -0.23 118.72
31. A(C 4,C 5,C 6) 123.28 0.000454 -0.10 123.18
32. A(C 6,C 5,C 10) 117.77 -0.001038 0.33 118.10
33. A(C 5,C 6,C 7) 121.05 0.001082 -0.37 120.68
34. A(C 7,C 6,H 14) 118.31 -0.002494 0.76 119.07
35. A(C 5,C 6,H 14) 120.64 0.001412 -0.39 120.25
36. A(C 8,C 7,H 15) 120.38 0.001141 -0.41 119.97
37. A(C 6,C 7,H 15) 119.63 0.000185 -0.13 119.50
38. A(C 6,C 7,C 8) 119.99 -0.001326 0.54 120.53
39. A(C 9,C 8,H 16) 120.71 0.000668 -0.21 120.50
40. A(C 7,C 8,H 16) 119.14 -0.002192 0.73 119.87
41. A(C 7,C 8,C 9) 120.15 0.001524 -0.52 119.63
42. A(C 10,C 9,H 17) 120.06 0.000712 -0.23 119.83
43. A(C 8,C 9,H 17) 120.58 0.001113 -0.37 120.21
44. A(C 8,C 9,C 10) 119.36 -0.001825 0.60 119.96
45. A(C 9,C 10,H 18) 119.08 -0.002126 0.72 119.80
46. A(C 5,C 10,H 18) 119.25 0.000543 -0.15 119.10
47. A(C 5,C 10,C 9) 121.67 0.001583 -0.57 121.10
48. D(C 3,C 1,O 0,H 11) -160.71 0.005768 -16.69 -177.40
49. D(O 2,C 1,O 0,H 11) 19.30 0.005366 -14.73 4.57
50. D(C 4,C 3,C 1,O 2) -178.28 -0.000195 0.21 -178.06
51. D(C 4,C 3,C 1,O 0) 1.74 -0.000601 2.26 4.00
52. D(H 12,C 3,C 1,O 0) -178.31 -0.000478 1.97 -176.33
53. D(H 12,C 3,C 1,O 2) 1.68 -0.000072 -0.07 1.60
54. D(C 5,C 4,C 3,C 1) -179.99 0.000103 -0.21 -180.20
55. D(H 13,C 4,C 3,C 1) 0.16 0.000069 -0.14 0.02
56. D(H 13,C 4,C 3,H 12) -179.79 -0.000064 0.15 -179.63
57. D(C 5,C 4,C 3,H 12) 0.06 -0.000030 0.07 0.14
58. D(C 10,C 5,C 4,H 13) 0.01 -0.000015 0.07 0.07
59. D(C 6,C 5,C 4,H 13) -179.97 -0.000022 0.09 -179.89
60. D(C 6,C 5,C 4,C 3) 0.17 -0.000052 0.17 0.34
61. D(C 10,C 5,C 4,C 3) -179.85 -0.000045 0.14 -179.70
62. D(C 7,C 6,C 5,C 4) -179.97 0.000005 -0.01 -179.99
63. D(H 14,C 6,C 5,C 10) -179.93 -0.000007 0.02 -179.92
64. D(H 14,C 6,C 5,C 4) 0.05 0.000001 -0.00 0.04
65. D(C 7,C 6,C 5,C 10) 0.05 -0.000003 0.01 0.05
66. D(H 15,C 7,C 6,H 14) -0.03 0.000006 -0.01 -0.04
67. D(H 15,C 7,C 6,C 5) 179.99 0.000001 -0.00 179.99
68. D(C 8,C 7,C 6,H 14) 179.93 0.000006 -0.01 179.92
69. D(C 8,C 7,C 6,C 5) -0.05 0.000001 -0.00 -0.05
70. D(H 16,C 8,C 7,H 15) -0.00 -0.000000 -0.00 -0.00
71. D(H 16,C 8,C 7,C 6) -179.96 0.000000 -0.00 -179.97
72. D(C 9,C 8,C 7,H 15) 179.98 0.000001 -0.00 179.98
73. D(C 9,C 8,C 7,C 6) 0.02 0.000002 -0.01 0.01
74. D(H 17,C 9,C 8,H 16) -0.00 -0.000001 0.00 0.00
75. D(H 17,C 9,C 8,C 7) -179.98 -0.000002 0.01 -179.98
76. D(C 10,C 9,C 8,H 16) 179.99 -0.000003 0.01 180.00
77. D(C 10,C 9,C 8,C 7) 0.01 -0.000004 0.01 0.02
78. D(C 9,C 10,C 5,C 4) 180.00 -0.000005 0.02 180.02
79. D(H 18,C 10,C 9,H 17) -0.00 0.000001 -0.00 -0.00
80. D(H 18,C 10,C 9,C 8) -180.00 0.000002 -0.01 -180.00
81. D(C 5,C 10,C 9,H 17) 179.98 0.000000 -0.00 179.98
82. D(C 5,C 10,C 9,C 8) -0.01 0.000002 -0.01 -0.01
83. D(H 18,C 10,C 5,C 6) 179.97 0.000001 -0.00 179.97
84. D(H 18,C 10,C 5,C 4) -0.01 -0.000006 0.02 0.00
85. D(C 9,C 10,C 5,C 6) -0.02 0.000002 -0.00 -0.02
----------------------------------------------------------------------------
Geometry step timings:
Preparation and reading OPT file: 0.000 s ( 0.354 %)
Internal coordinates : 0.000 s ( 0.432 %)
B/P matrices and projection : 0.003 s (63.917 %)
Hessian update/contruction : 0.001 s (11.530 %)
Making the step : 0.001 s (14.241 %)
Converting the step to Cartesian: 0.000 s ( 1.945 %)
Storing new data : 0.000 s ( 0.707 %)
Checking convergence : 0.000 s ( 0.589 %)
Final printing : 0.000 s ( 6.227 %)
Total time : 0.005 s
Time for energy+gradient : 5.793 s
Time for complete geometry iter : 6.406 s
*************************************************************
* GEOMETRY OPTIMIZATION CYCLE 4 *
*************************************************************
---------------------------------
CARTESIAN COORDINATES (ANGSTROEM)
---------------------------------
O 3.816891 0.431949 0.542767
C 3.422109 -0.636760 -0.199965
O 4.200546 -1.445814 -0.671781
C 1.952802 -0.728241 -0.326245
C 1.080412 0.198116 0.169610
C -0.379347 0.177553 0.080224
C -1.104686 -0.863442 -0.559240
C -2.502090 -0.829978 -0.614435
C -3.215972 0.237854 -0.034998
C -2.516069 1.276726 0.602786
C -1.113341 1.246072 0.659117
H 4.794584 0.421738 0.527424
H 1.610118 -1.624002 -0.871289
H 1.517995 1.065085 0.695594
H -0.570360 -1.711365 -1.019524
H -3.045127 -1.647525 -1.115468
H -4.317376 0.252978 -0.084350
H -3.064571 2.115912 1.059249
H -0.566518 2.063143 1.160526
----------------------------
CARTESIAN COORDINATES (A.U.)
----------------------------
NO LB ZA FRAG MASS X Y Z
0 O 8.0000 0 15.999 7.212879 0.816265 1.025682
1 C 6.0000 0 12.011 6.466848 -1.203302 -0.377880
2 O 8.0000 0 15.999 7.937882 -2.732193 -1.269482
3 C 6.0000 0 12.011 3.690261 -1.376177 -0.616514
4 C 6.0000 0 12.011 2.041683 0.374385 0.320517
5 C 6.0000 0 12.011 -0.716861 0.335526 0.151601
6 C 6.0000 0 12.011 -2.087554 -1.631669 -1.056810
7 C 6.0000 0 12.011 -4.728265 -1.568432 -1.161113
8 C 6.0000 0 12.011 -6.077307 0.449479 -0.066137
9 C 6.0000 0 12.011 -4.754682 2.412663 1.139100
10 C 6.0000 0 12.011 -2.103909 2.354734 1.245551
11 H 1.0000 0 1.008 9.060452 0.796969 0.996687
12 H 1.0000 0 1.008 3.042683 -3.068918 -1.646497
13 H 1.0000 0 1.008 2.868594 2.012720 1.314482
14 H 1.0000 0 1.008 -1.077823 -3.234010 -1.926621
15 H 1.0000 0 1.008 -5.754456 -3.113371 -2.107929
16 H 1.0000 0 1.008 -8.158658 0.478059 -0.159399
17 H 1.0000 0 1.008 -5.791201 3.998494 2.001690
18 H 1.0000 0 1.008 -1.070563 3.898776 2.193076
--------------------------------
INTERNAL COORDINATES (ANGSTROEM)
--------------------------------
O 0 0 0 0.000000000000 0.00000000 0.00000000
C 1 0 0 1.360016236854 0.00000000 0.00000000
O 2 1 0 1.217843784014 123.23477132 0.00000000
C 2 1 3 1.477558148278 112.58065406 177.98089081
C 4 2 1 1.365677432510 124.20813043 3.98355201
C 5 4 2 1.462637643121 127.28737941 179.79332551
C 6 5 4 1.420809777405 123.18283312 0.33816148
C 7 6 5 1.398894286988 120.67706799 180.01268890
C 8 7 6 1.409127443527 120.52913364 359.95011771
C 9 8 7 1.405662731314 119.62890632 0.00000000
C 10 9 8 1.404193490755 119.96461405 0.00000000
H 1 2 3 0.977866838606 105.86976386 4.59448608
H 4 2 1 1.103127755756 113.66667791 183.66017578
H 5 4 2 1.104433323290 116.89089647 0.00000000
H 7 6 5 1.102877717486 120.25197534 0.04327432
H 8 7 6 1.101955362882 119.50246772 179.98715850
H 9 8 7 1.102612269225 119.87084940 180.03408972
H 10 9 8 1.101565118386 120.20607609 180.02248187
H 11 10 9 1.103644832801 119.80284115 179.99922863
---------------------------
INTERNAL COORDINATES (A.U.)
---------------------------
O 0 0 0 0.000000000000 0.00000000 0.00000000
C 1 0 0 2.570058225341 0.00000000 0.00000000
O 2 1 0 2.301391225684 123.23477132 0.00000000
C 2 1 3 2.792180247189 112.58065406 177.98089081
C 4 2 1 2.580756334720 124.20813043 3.98355201
C 5 4 2 2.763984578663 127.28737941 179.79332551
C 6 5 4 2.684941367693 123.18283312 0.33816148
C 7 6 5 2.643527092715 120.67706799 180.01268890
C 8 7 6 2.662864956058 120.52913364 359.95011771
C 9 8 7 2.656317598843 119.62890632 0.00000000
C 10 9 8 2.653541136561 119.96461405 0.00000000
H 1 2 3 1.847900520408 105.86976386 4.59448608
H 4 2 1 2.084609349106 113.66667791 183.66017578
H 5 4 2 2.087076514195 116.89089647 0.00000000
H 7 6 5 2.084136845253 120.25197534 0.04327432
H 8 7 6 2.082393847653 119.50246772 179.98715850
H 9 8 7 2.083635220738 119.87084940 180.03408972
H 10 9 8 2.081656392431 120.20607609 180.02248187
H 11 10 9 2.085586483111 119.80284115 179.99922863
************************************************************
* 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 ... 19
Number of basis functions ... 194
Number of shells ... 90
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 ... 627
# of shells in Aux-J ... 205
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 = 90
=> 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 ... 4095
Shell pairs after pre-screening ... 3474
Total number of primitive shell pairs ... 15045
Primitive shell pairs kept ... 9003
la=0 lb=0: 1049 shell pairs
la=1 lb=0: 1269 shell pairs
la=1 lb=1: 403 shell pairs
la=2 lb=0: 436 shell pairs
la=2 lb=1: 268 shell pairs
la=2 lb=2: 49 shell pairs
Checking whether 4 symmetric matrices of dimension 194 fit in memory
:Max Core in MB = 4096.00
MB in use = 8.11
MB left = 4087.89
MB needed = 0.58
Data fit in memory = YES
Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.0 sec)
Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 525.254874277620 Eh
Diagonalization of the overlap matrix:
Smallest eigenvalue ... 3.234e-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 ... 0.004 sec
-------------------
DFT GRID GENERATION
-------------------
General Integration Accuracy IntAcc ... 4.388
Radial Grid Type RadialGrid ... OptM3 with GC (2021)
Angular Grid (max. ang.) AngularGrid ... 4 (Lebedev-302)
Angular grid pruning method GridPruning ... 4 (adaptive)
Weight generation scheme WeightScheme... mBecke (2022)
Basis function cutoff BFCut ... 1.0000e-11
Integration weight cutoff WCut ... 1.0000e-14
Partially contracted basis set ... off
Rotationally invariant grid construction ... off
Angular grids for H and He will be reduced by one unit
Total number of grid points ... 92047
Total number of batches ... 1448
Average number of points per batch ... 63
Average number of grid points per atom ... 4845
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: 24.4 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: 10.9 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 -497.2615770995012099 0.00e+00 1.43e-03 2.36e-02 5.14e-02 0.700 0.1
2 -497.2645104680200348 -2.93e-03 1.25e-03 2.09e-02 3.75e-02 0.700 0.1
***Turning on AO-DIIS***
3 -497.2666844845703054 -2.17e-03 9.41e-04 1.54e-02 2.59e-02 0.700 0.1
4 -497.2681943052610904 -1.51e-03 2.27e-03 3.66e-02 1.81e-02 0.000 0.1
*** Initializing SOSCF ***
---------------------------------------S-O-S-C-F--------------------------------------
Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec)
--------------------------------------------------------------------------------------
5 -497.2717459207573256 -3.55e-03 1.74e-04 2.12e-03 1.86e-03 0.1
*** Restarting incremental Fock matrix formation ***
6 -497.2717450698688708 8.51e-07 4.08e-04 5.55e-03 7.21e-04 0.1
7 -497.2716725620527995 7.25e-05 3.24e-04 4.13e-03 2.49e-03 0.1
8 -497.2717529742668603 -8.04e-05 4.91e-05 4.17e-04 8.15e-05 0.1
9 -497.2717522778281136 6.96e-07 3.37e-05 3.12e-04 2.37e-04 0.1
10 -497.2717530941959012 -8.16e-07 1.32e-05 1.33e-04 1.86e-05 0.1
11 -497.2717530756267479 1.86e-08 7.96e-06 8.14e-05 2.73e-05 0.1
12 -497.2717531129745794 -3.73e-08 3.67e-06 2.17e-05 7.15e-06 0.1
13 -497.2717531079139235 5.06e-09 2.37e-06 1.89e-05 1.34e-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 : -497.27175311344104 Eh -13531.45233 eV
Components:
Nuclear Repulsion : 525.25487427762027 Eh 14292.91177 eV
Electronic Energy : -1022.52662739106131 Eh -27824.36409 eV
One Electron Energy: -1716.16208368657567 Eh -46699.14444 eV
Two Electron Energy: 693.63545629551436 Eh 18874.78034 eV
Virial components:
Potential Energy : -989.63213581556352 Eh -26929.25947 eV
Kinetic Energy : 492.36038270212242 Eh 13397.80714 eV
Virial Ratio : 2.00997515353361
DFT components:
N(Alpha) : 39.000009352218 electrons
N(Beta) : 39.000009352218 electrons
N(Total) : 78.000018704436 electrons
E(X) : -65.597550383139 Eh
E(C) : -2.605543607694 Eh
E(XC) : -68.203093990832 Eh
---------------
SCF CONVERGENCE
---------------
Last Energy change ... -5.0607e-09 Tolerance : 1.0000e-08
Last MAX-Density change ... 1.8904e-05 Tolerance : 1.0000e-07
Last RMS-Density change ... 2.3739e-06 Tolerance : 5.0000e-09
Last DIIS Error ... 1.8567e-03 Tolerance : 5.0000e-07
Last Orbital Gradient ... 1.3444e-05 Tolerance : 1.0000e-05
Last Orbital Rotation ... 3.6644e-05 Tolerance : 1.0000e-05
Total SCF time: 0 days 0 hours 0 min 2 sec
Finished LeanSCF after 2.1 sec
Maximum memory used throughout the entire LEANSCF-calculation: 11.3 MB
-------------------------------------------------------------------------------
DFT DISPERSION CORRECTION
DFTD4 V3.4.0
-------------------------------------------------------------------------------
------------------------- ----------------
Dispersion correction -0.019693826
------------------------- ----------------
------------------------- --------------------
FINAL SINGLE POINT ENERGY -497.291446939487
------------------------- --------------------
************************************************************
* 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 ( 0.2 sec)
XC gradient ... done ( 0.4 sec)
Dispersion correction ... done ( 0.0 sec)
-------------------
DISPERSION GRADIENT
-------------------
1 O : 0.000232215 0.000115007 0.000092752
2 C : 0.000274248 -0.000050226 -0.000016214
3 O : 0.000213227 -0.000143191 -0.000079623
4 C : 0.000279362 -0.000128404 -0.000061679
5 C : 0.000190152 0.000077138 0.000053686
6 C : -0.000023942 0.000049742 0.000026843
7 C : -0.000138334 -0.000228537 -0.000139017
8 C : -0.000289474 -0.000210430 -0.000136824
9 C : -0.000332277 0.000010541 -0.000011518
10 C : -0.000258155 0.000230450 0.000119523
11 C : -0.000079828 0.000286663 0.000161245
12 H : 0.000057421 0.000005031 0.000005846
13 H : 0.000070104 -0.000077089 -0.000042214
14 H : 0.000068644 0.000054385 0.000035599
15 H : -0.000026030 -0.000114356 -0.000067071
16 H : -0.000068924 -0.000081533 -0.000050755
17 H : -0.000108800 0.000002185 -0.000004498
18 H : -0.000064464 0.000084313 0.000045345
19 H : 0.000004856 0.000118312 0.000068573
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 ... 0.0010348650
RMS gradient ... 0.0001370712
MAX gradient ... 0.0003322774
------------------
CARTESIAN GRADIENT
------------------
1 O : -0.001531946 -0.004506968 0.000366207
2 C : 0.008735279 0.001358622 -0.004448848
3 O : -0.004666404 0.001038707 0.002910518
4 C : 0.005930894 -0.002533685 -0.000303448
5 C : -0.005286549 0.004077081 0.002365427
6 C : 0.002329545 -0.000172329 -0.000102828
7 C : -0.000206062 -0.000872245 -0.000505248
8 C : 0.000033205 -0.000547994 -0.000375003
9 C : -0.001171668 0.000176780 0.000035686
10 C : -0.001430749 0.001197943 0.000635342
11 C : 0.001289425 0.001410979 0.000887345
12 H : -0.002420007 0.001329533 -0.000433522
13 H : -0.000806327 -0.001555213 -0.000650032
14 H : 0.000604162 0.000751019 0.000294714
15 H : 0.000066843 -0.001864858 -0.001030659
16 H : -0.000205902 -0.000724014 -0.000426120
17 H : -0.001349479 -0.000415535 -0.000300134
18 H : -0.000289511 0.000537597 0.000297252
19 H : 0.000375252 0.001314581 0.000783352
Difference to translation invariance:
: -0.0000000000 0.0000000000 0.0000000000
Difference to rotation invariance:
: -0.0000523954 -0.0001119948 -0.0000090991
Norm of the Cartesian gradient ... 0.0168301510
RMS gradient ... 0.0022292080
MAX gradient ... 0.0087352790
-------
TIMINGS
-------
Total SCF gradient time .... 0.656 sec
Densities .... 0.001 sec ( 0.1%)
One electron gradient .... 0.031 sec ( 4.7%)
RI-J Coulomb gradient .... 0.190 sec ( 29.0%)
XC gradient .... 0.393 sec ( 59.9%)
Maximum memory used throughout the entire SCFGRAD-calculation: 30.7 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 .... 19
Number of internal coordinates .... 85
Current Energy .... -497.291446939 Eh
Current gradient norm .... 0.016830151 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 .... 0.980596785
Lowest eigenvalues of augmented Hessian:
-0.000943022 0.015071390 0.016132893 0.016184510 0.024723414
Length of the computed step .... 0.199914554
The final length of the internal step .... 0.199914554
Converting the step to Cartesian space:
Initial RMS(Int)= 0.0216837779
Transforming coordinates:
Iter 0: RMS(Cart)= 0.0232947637 RMS(Int)= 1.5204373413
Iter 5: RMS(Cart)= 0.0000001011 RMS(Int)= 0.0000000750
done
Storing new coordinates .... done
The predicted energy change is .... -0.000490355
Previously predicted energy change .... -0.002591198
Actually observed energy change .... -0.002501709
Ratio of predicted to observed change .... 0.965464272
New trust radius .... 0.700000000
.--------------------.
----------------------|Geometry convergence|-------------------------
Item value Tolerance Converged
---------------------------------------------------------------------
Energy change -0.0025017087 0.0000050000 NO
RMS gradient 0.0015937559 0.0001000000 NO
MAX gradient 0.0075821449 0.0003000000 NO
RMS step 0.0216837779 0.0020000000 NO
MAX step 0.1477226484 0.0040000000 NO
-------------------------------------------------------------------------
........................................................
Max(Bonds) 0.0044 Max(Angles) 0.81
Max(Dihed) 8.46 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) 1.3600 -0.003682 0.0035 1.3635
2. B(O 2,C 1) 1.2178 -0.004800 0.0023 1.2202
3. B(C 3,C 1) 1.4776 -0.000070 0.0010 1.4786
4. B(C 4,C 3) 1.3657 0.007582 -0.0044 1.3613
5. B(C 5,C 4) 1.4626 0.000563 -0.0006 1.4620
6. B(C 6,C 5) 1.4208 0.003280 -0.0018 1.4190
7. B(C 7,C 6) 1.3989 0.001314 -0.0012 1.3977
8. B(C 8,C 7) 1.4091 0.002031 -0.0013 1.4078
9. B(C 9,C 8) 1.4057 0.002446 -0.0017 1.4040
10. B(C 10,C 9) 1.4042 0.003106 -0.0021 1.4021
11. B(C 10,C 5) 1.4197 0.003432 -0.0022 1.4176
12. B(H 11,O 0) 0.9779 -0.002426 0.0025 0.9804
13. B(H 12,C 3) 1.1031 0.001835 -0.0015 1.1016
14. B(H 13,C 4) 1.1044 0.000969 -0.0008 1.1036
15. B(H 14,C 6) 1.1029 0.001896 -0.0020 1.1009
16. B(H 15,C 7) 1.1020 0.000832 -0.0007 1.1012
17. B(H 16,C 8) 1.1026 0.001356 -0.0015 1.1011
18. B(H 17,C 9) 1.1016 0.000677 -0.0006 1.1010
19. B(H 18,C 10) 1.1036 0.001515 -0.0017 1.1020
20. A(C 1,O 0,H 11) 105.87 0.001476 -0.81 105.06
21. A(O 0,C 1,O 2) 123.23 0.004460 -0.54 122.70
22. A(O 0,C 1,C 3) 112.58 -0.004558 0.46 113.04
23. A(O 2,C 1,C 3) 124.15 0.000019 0.07 124.22
24. A(C 1,C 3,H 12) 113.67 0.000260 -0.25 113.42
25. A(C 4,C 3,H 12) 122.12 -0.000235 0.09 122.21
26. A(C 1,C 3,C 4) 124.21 -0.000025 0.16 124.37
27. A(C 3,C 4,C 5) 127.29 0.000589 0.02 127.30
28. A(C 3,C 4,H 13) 116.89 -0.000538 0.10 116.99
29. A(C 5,C 4,H 13) 115.82 -0.000051 -0.12 115.71
30. A(C 4,C 5,C 10) 118.72 -0.000227 0.00 118.72
31. A(C 4,C 5,C 6) 123.18 0.000380 -0.06 123.12
32. A(C 6,C 5,C 10) 118.10 -0.000152 0.05 118.15
33. A(C 5,C 6,C 7) 120.68 -0.000146 -0.03 120.65
34. A(C 7,C 6,H 14) 119.07 -0.000942 0.26 119.33
35. A(C 5,C 6,H 14) 120.25 0.001087 -0.23 120.02
36. A(C 8,C 7,H 15) 119.97 -0.000102 -0.06 119.91
37. A(C 6,C 7,H 15) 119.50 -0.000591 0.06 119.56
38. A(C 6,C 7,C 8) 120.53 0.000693 -0.00 120.53
39. A(C 9,C 8,H 16) 120.50 0.000534 -0.12 120.38
40. A(C 7,C 8,H 16) 119.87 -0.000497 0.18 120.05
41. A(C 7,C 8,C 9) 119.63 -0.000037 -0.06 119.57
42. A(C 10,C 9,H 17) 119.83 -0.000056 -0.02 119.81
43. A(C 8,C 9,H 17) 120.21 0.000059 -0.06 120.15
44. A(C 8,C 9,C 10) 119.96 -0.000003 0.08 120.05
45. A(C 9,C 10,H 18) 119.80 -0.000273 0.16 119.96
46. A(C 5,C 10,H 18) 119.10 0.000628 -0.11 118.99
47. A(C 5,C 10,C 9) 121.10 -0.000355 -0.05 121.05
48. D(C 3,C 1,O 0,H 11) -177.42 -0.000193 -1.34 -178.76
49. D(O 2,C 1,O 0,H 11) 4.59 0.002209 -8.46 -3.87
50. D(C 4,C 3,C 1,O 2) -178.06 -0.001013 3.32 -174.74
51. D(C 4,C 3,C 1,O 0) 3.98 0.001311 -4.05 -0.07
52. D(H 12,C 3,C 1,O 0) -176.34 0.001391 -4.23 -180.57
53. D(H 12,C 3,C 1,O 2) 1.62 -0.000934 3.14 4.76
54. D(C 5,C 4,C 3,C 1) 179.79 0.000013 -0.04 179.76
55. D(H 13,C 4,C 3,C 1) 0.02 0.000120 -0.22 -0.20
56. D(H 13,C 4,C 3,H 12) -179.63 0.000033 -0.03 -179.66
57. D(C 5,C 4,C 3,H 12) 0.14 -0.000074 0.15 0.29
58. D(C 10,C 5,C 4,H 13) 0.07 -0.000067 0.15 0.22
59. D(C 6,C 5,C 4,H 13) -179.89 -0.000057 0.12 -179.76
60. D(C 6,C 5,C 4,C 3) 0.34 0.000051 -0.06 0.28
61. D(C 10,C 5,C 4,C 3) -179.70 0.000040 -0.04 -179.74
62. D(C 7,C 6,C 5,C 4) -179.99 0.000007 -0.01 -180.00
63. D(H 14,C 6,C 5,C 10) -179.92 0.000021 -0.04 -179.96
64. D(H 14,C 6,C 5,C 4) 0.04 0.000011 -0.02 0.02
65. D(C 7,C 6,C 5,C 10) 0.05 0.000017 -0.03 0.02
66. D(H 15,C 7,C 6,H 14) -0.04 -0.000006 0.01 -0.03
67. D(H 15,C 7,C 6,C 5) 179.99 -0.000002 0.01 179.99
68. D(C 8,C 7,C 6,H 14) 179.92 -0.000025 0.05 179.97
69. D(C 8,C 7,C 6,C 5) -0.05 -0.000021 0.04 -0.01
70. D(H 16,C 8,C 7,H 15) -0.00 -0.000002 0.00 0.00
71. D(H 16,C 8,C 7,C 6) -179.97 0.000017 -0.03 -180.00
72. D(C 9,C 8,C 7,H 15) 179.98 -0.000010 0.02 180.00
73. D(C 9,C 8,C 7,C 6) 0.01 0.000009 -0.02 -0.01
74. D(H 17,C 9,C 8,H 16) 0.00 -0.000004 0.01 0.01
75. D(H 17,C 9,C 8,C 7) -179.98 0.000004 -0.01 -179.98
76. D(C 10,C 9,C 8,H 16) 180.00 -0.000001 0.00 180.00
77. D(C 10,C 9,C 8,C 7) 0.02 0.000007 -0.01 0.01
78. D(C 9,C 10,C 5,C 4) -179.98 0.000008 -0.02 -180.00
79. D(H 18,C 10,C 9,H 17) -0.00 0.000001 -0.00 -0.01
80. D(H 18,C 10,C 9,C 8) 180.00 -0.000002 0.00 180.00
81. D(C 5,C 10,C 9,H 17) 179.98 -0.000008 0.01 180.00
82. D(C 5,C 10,C 9,C 8) -0.01 -0.000010 0.02 0.01
83. D(H 18,C 10,C 5,C 6) 179.97 -0.000010 0.02 179.98
84. D(H 18,C 10,C 5,C 4) 0.00 -0.000000 -0.00 0.00
85. D(C 9,C 10,C 5,C 6) -0.02 -0.000001 0.00 -0.02
----------------------------------------------------------------------------
Geometry step timings:
Preparation and reading OPT file: 0.000 s ( 1.028 %)
Internal coordinates : 0.000 s ( 1.967 %)
B/P matrices and projection : 0.001 s (42.155 %)
Hessian update/contruction : 0.000 s (11.533 %)
Making the step : 0.001 s (30.934 %)
Converting the step to Cartesian: 0.000 s ( 2.280 %)
Storing new data : 0.000 s ( 0.760 %)
Checking convergence : 0.000 s ( 0.849 %)
Final printing : 0.000 s ( 8.449 %)
Total time : 0.002 s
Time for energy+gradient : 5.222 s
Time for complete geometry iter : 5.725 s
*************************************************************
* GEOMETRY OPTIMIZATION CYCLE 5 *
*************************************************************
---------------------------------
CARTESIAN COORDINATES (ANGSTROEM)
---------------------------------
O 3.827641 0.463470 0.499634
C 3.416789 -0.650014 -0.171540
O 4.197443 -1.431459 -0.689926
C 1.946579 -0.734638 -0.303955
C 1.076379 0.190307 0.186178
C -0.382255 0.173804 0.088375
C -1.104471 -0.863267 -0.556971
C -2.500222 -0.826843 -0.620251
C -3.214562 0.240652 -0.043951
C -2.515876 1.275048 0.598741
C -1.115720 1.241591 0.663989
H 4.806741 0.413139 0.501170
H 1.607118 -1.626930 -0.853640
H 1.510722 1.054094 0.718324
H -0.565831 -1.707705 -1.013825
H -3.042636 -1.641128 -1.125633
H -4.314096 0.261415 -0.098400
H -3.065046 2.114294 1.052877
H -0.568694 2.054170 1.168802
----------------------------
CARTESIAN COORDINATES (A.U.)
----------------------------
NO LB ZA FRAG MASS X Y Z
0 O 8.0000 0 15.999 7.233193 0.875831 0.944171
1 C 6.0000 0 12.011 6.456796 -1.228349 -0.324163
2 O 8.0000 0 15.999 7.932018 -2.705066 -1.303771
3 C 6.0000 0 12.011 3.678501 -1.388265 -0.574392
4 C 6.0000 0 12.011 2.034061 0.359629 0.351826
5 C 6.0000 0 12.011 -0.722357 0.328443 0.167005
6 C 6.0000 0 12.011 -2.087147 -1.631339 -1.052522
7 C 6.0000 0 12.011 -4.724736 -1.562507 -1.172104
8 C 6.0000 0 12.011 -6.074643 0.454766 -0.083055
9 C 6.0000 0 12.011 -4.754317 2.409492 1.131457
10 C 6.0000 0 12.011 -2.108406 2.346266 1.254758
11 H 1.0000 0 1.008 9.083424 0.780720 0.947075
12 H 1.0000 0 1.008 3.037013 -3.074452 -1.613146
13 H 1.0000 0 1.008 2.854851 1.991949 1.357436
14 H 1.0000 0 1.008 -1.069266 -3.227095 -1.915852
15 H 1.0000 0 1.008 -5.749748 -3.101282 -2.127138
16 H 1.0000 0 1.008 -8.152459 0.494003 -0.185948
17 H 1.0000 0 1.008 -5.792098 3.995436 1.989648
18 H 1.0000 0 1.008 -1.074676 3.881819 2.208716
--------------------------------
INTERNAL COORDINATES (ANGSTROEM)
--------------------------------
O 0 0 0 0.000000000000 0.00000000 0.00000000
C 1 0 0 1.363495180208 0.00000000 0.00000000
O 2 1 0 1.220164383876 122.63983686 0.00000000
C 2 1 3 1.478584930990 112.98173177 185.19810676
C 4 2 1 1.361250843349 124.36828078 359.94976056
C 5 4 2 1.462001785358 127.30340653 179.75509580
C 6 5 4 1.419008282379 123.12441929 0.28150771
C 7 6 5 1.397660210409 120.65102378 179.99943641
C 8 7 6 1.407816761922 120.52697234 0.00000000
C 9 8 7 1.403991499044 119.57299497 0.00000000
C 10 9 8 1.402074820353 120.04520848 0.00000000
H 1 2 3 0.980394048334 105.05653267 356.08549346
H 4 2 1 1.101622273773 113.41855809 179.44897894
H 5 4 2 1.103612784317 116.99082586 359.80095780
H 7 6 5 1.100874248122 120.02045402 0.02429765
H 8 7 6 1.101219072856 119.56381617 179.99158112
H 9 8 7 1.101076303643 120.04993807 180.00020413
H 10 9 8 1.100980909651 120.14563592 180.01589030
H 11 10 9 1.101979397791 119.96335584 180.00267115
---------------------------
INTERNAL COORDINATES (A.U.)
---------------------------
O 0 0 0 0.000000000000 0.00000000 0.00000000
C 1 0 0 2.576632475515 0.00000000 0.00000000
O 2 1 0 2.305776523890 122.63983686 0.00000000
C 2 1 3 2.794120585314 112.98173177 185.19810676
C 4 2 1 2.572391293498 124.36828078 359.94976056
C 5 4 2 2.762782981631 127.30340653 179.75509580
C 6 5 4 2.681537035463 123.12441929 0.28150771
C 7 6 5 2.641195025951 120.65102378 179.99943641
C 8 7 6 2.660388126777 120.52697234 0.00000000
C 9 8 7 2.653159427546 119.57299497 0.00000000
C 10 9 8 2.649537429734 120.04520848 0.00000000
H 1 2 3 1.852676254678 105.05653267 356.08549346
H 4 2 1 2.081764400459 113.41855809 179.44897894
H 5 4 2 2.085525920254 116.99082586 359.80095780
H 7 6 5 2.080350836836 120.02045402 0.02429765
H 8 7 6 2.081002461149 119.56381617 179.99158112
H 9 8 7 2.080732666436 120.04993807 180.00020413
H 10 9 8 2.080552397917 120.14563592 180.01589030
H 11 10 9 2.082439267049 119.96335584 180.00267115
************************************************************
* 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 ... 19
Number of basis functions ... 194
Number of shells ... 90
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 ... 627
# of shells in Aux-J ... 205
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 = 90
=> 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 ... 4095
Shell pairs after pre-screening ... 3475
Total number of primitive shell pairs ... 15045
Primitive shell pairs kept ... 9014
la=0 lb=0: 1049 shell pairs
la=1 lb=0: 1270 shell pairs
la=1 lb=1: 403 shell pairs
la=2 lb=0: 436 shell pairs
la=2 lb=1: 268 shell pairs
la=2 lb=2: 49 shell pairs
Checking whether 4 symmetric matrices of dimension 194 fit in memory
:Max Core in MB = 4096.00
MB in use = 8.12
MB left = 4087.88
MB needed = 0.58
Data fit in memory = YES
Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.0 sec)
Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 525.472713423605 Eh
Diagonalization of the overlap matrix:
Smallest eigenvalue ... 3.196e-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 ... 0.004 sec
-------------------
DFT GRID GENERATION
-------------------
General Integration Accuracy IntAcc ... 4.388
Radial Grid Type RadialGrid ... OptM3 with GC (2021)
Angular Grid (max. ang.) AngularGrid ... 4 (Lebedev-302)
Angular grid pruning method GridPruning ... 4 (adaptive)
Weight generation scheme WeightScheme... mBecke (2022)
Basis function cutoff BFCut ... 1.0000e-11
Integration weight cutoff WCut ... 1.0000e-14
Partially contracted basis set ... off
Rotationally invariant grid construction ... off
Angular grids for H and He will be reduced by one unit
Total number of grid points ... 92043
Total number of batches ... 1447
Average number of points per batch ... 63
Average number of grid points per atom ... 4844
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: 24.4 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 0.5 sec
Maximum memory used throughout the entire GUESS-calculation: 10.9 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 -497.2681199537912562 0.00e+00 1.01e-03 8.92e-03 1.96e-02 0.700 0.1
2 -497.2691140141081405 -9.94e-04 9.10e-04 7.72e-03 1.49e-02 0.700 0.1
***Turning on AO-DIIS***
3 -497.2698754330109523 -7.61e-04 6.94e-04 5.91e-03 1.07e-02 0.700 0.1
4 -497.2704131102899510 -5.38e-04 1.68e-03 1.39e-02 7.60e-03 0.000 0.1
*** Initializing SOSCF ***
---------------------------------------S-O-S-C-F--------------------------------------
Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec)
--------------------------------------------------------------------------------------
5 -497.2716675014942211 -1.25e-03 6.65e-05 4.60e-04 3.43e-04 0.1
*** Restarting incremental Fock matrix formation ***
6 -497.2716694105399711 -1.91e-06 1.07e-04 7.99e-04 2.47e-04 0.1
7 -497.2716689299725203 4.81e-07 6.95e-05 8.05e-04 3.36e-04 0.1
8 -497.2716701540149415 -1.22e-06 6.37e-05 5.53e-04 1.25e-04 0.1
9 -497.2716703780707803 -2.24e-07 2.85e-05 2.96e-04 1.43e-04 0.1
10 -497.2716705984281589 -2.20e-07 2.73e-05 1.59e-04 7.51e-05 0.1
11 -497.2716706611555537 -6.27e-08 1.34e-05 9.33e-05 3.52e-05 0.1
12 -497.2716706788892225 -1.77e-08 1.17e-05 7.07e-05 3.62e-05 0.1
13 -497.2716706967627260 -1.79e-08 7.62e-06 6.00e-05 1.52e-05 0.1
14 -497.2716707040127631 -7.25e-09 4.15e-06 4.04e-05 1.03e-05 0.1
**** Energy Check signals convergence ****
*****************************************************
* SUCCESS *
* SCF CONVERGED AFTER 14 CYCLES *
*****************************************************
**** ENERGY FILE WAS UPDATED (orca.en.tmp) ****
----------------
TOTAL SCF ENERGY
----------------
Total Energy : -497.27167070736698 Eh -13531.45009 eV
Components:
Nuclear Repulsion : 525.47271342360523 Eh 14298.83947 eV
Electronic Energy : -1022.74438413097221 Eh -27830.28956 eV
One Electron Energy: -1716.58631901401122 Eh -46710.68847 eV
Two Electron Energy: 693.84193488303902 Eh 18880.39891 eV
Virial components:
Potential Energy : -989.66114261511643 Eh -26930.04879 eV
Kinetic Energy : 492.38947190774951 Eh 13398.59870 eV
Virial Ratio : 2.00991531923033
DFT components:
N(Alpha) : 39.000010765438 electrons
N(Beta) : 39.000010765438 electrons
N(Total) : 78.000021530876 electrons
E(X) : -65.603676974246 Eh
E(C) : -2.605914930525 Eh
E(XC) : -68.209591904771 Eh
---------------
SCF CONVERGENCE
---------------
Last Energy change ... 7.2500e-09 Tolerance : 1.0000e-08
Last MAX-Density change ... 4.0388e-05 Tolerance : 1.0000e-07
Last RMS-Density change ... 4.1508e-06 Tolerance : 5.0000e-09
Last DIIS Error ... 3.4332e-04 Tolerance : 5.0000e-07
Last Orbital Gradient ... 1.0330e-05 Tolerance : 1.0000e-05
Last Orbital Rotation ... 5.9831e-05 Tolerance : 1.0000e-05
Total SCF time: 0 days 0 hours 0 min 2 sec
Finished LeanSCF after 2.0 sec
Maximum memory used throughout the entire LEANSCF-calculation: 11.3 MB
-------------------------------------------------------------------------------
DFT DISPERSION CORRECTION
DFTD4 V3.4.0
-------------------------------------------------------------------------------
------------------------- ----------------
Dispersion correction -0.019708440
------------------------- ----------------
------------------------- --------------------
FINAL SINGLE POINT ENERGY -497.291379147290
------------------------- --------------------
************************************************************
* 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 ( 0.2 sec)
XC gradient ... done ( 0.5 sec)
Dispersion correction ... done ( 0.0 sec)
-------------------
DISPERSION GRADIENT
-------------------
1 O : 0.000234943 0.000119189 0.000085971
2 C : 0.000275017 -0.000051660 -0.000013533
3 O : 0.000213559 -0.000141797 -0.000081539
4 C : 0.000278704 -0.000130950 -0.000057035
5 C : 0.000189252 0.000074024 0.000059069
6 C : -0.000023897 0.000048876 0.000028329
7 C : -0.000137850 -0.000227501 -0.000139445
8 C : -0.000289666 -0.000209117 -0.000138697
9 C : -0.000332159 0.000011375 -0.000013488
10 C : -0.000258588 0.000230388 0.000118095
11 C : -0.000080436 0.000285948 0.000161541
12 H : 0.000055636 0.000004397 0.000005336
13 H : 0.000070265 -0.000077364 -0.000041228
14 H : 0.000068450 0.000054228 0.000036530
15 H : -0.000025508 -0.000114065 -0.000067399
16 H : -0.000069012 -0.000081364 -0.000051423
17 H : -0.000108877 0.000002582 -0.000005127
18 H : -0.000064682 0.000084491 0.000045091
19 H : 0.000004848 0.000118319 0.000068954
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 ... 0.0010349821
RMS gradient ... 0.0001370867
MAX gradient ... 0.0003321592
------------------
CARTESIAN GRADIENT
------------------
1 O : -0.001661752 0.001551376 -0.004022410
2 C : 0.005024983 -0.007675655 0.009616756
3 O : -0.001675423 0.003366752 -0.003719292
4 C : 0.001772421 0.001672076 -0.002711851
5 C : -0.003244897 0.001731256 0.000338978
6 C : 0.001418654 -0.000184581 0.000482996
7 C : -0.000317865 -0.000958937 -0.000604088
8 C : 0.000636560 0.000207936 0.000148246
9 C : -0.001122473 0.000170860 0.000037072
10 C : -0.000435390 -0.000006121 -0.000086796
11 C : 0.000678316 0.001156847 0.000739915
12 H : -0.000356858 -0.000233307 0.000558717
13 H : -0.000376956 -0.000612870 -0.000408626
14 H : 0.000224473 0.000347443 -0.000060536
15 H : -0.000116567 -0.000665201 -0.000370998
16 H : -0.000058229 -0.000283571 -0.000175192
17 H : -0.000378248 -0.000169737 -0.000120974
18 H : -0.000089526 0.000200670 0.000110521
19 H : 0.000078777 0.000384765 0.000247561
Difference to translation invariance:
: 0.0000000000 0.0000000000 -0.0000000000
Difference to rotation invariance:
: -0.0000514845 -0.0001031443 -0.0000399133
Norm of the Cartesian gradient ... 0.0162295355
RMS gradient ... 0.0021496545
MAX gradient ... 0.0096167560
-------
TIMINGS
-------
Total SCF gradient time .... 0.784 sec
Densities .... 0.001 sec ( 0.1%)
One electron gradient .... 0.037 sec ( 4.8%)
RI-J Coulomb gradient .... 0.194 sec ( 24.7%)
XC gradient .... 0.517 sec ( 65.9%)
Maximum memory used throughout the entire SCFGRAD-calculation: 30.7 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 .... 19
Number of internal coordinates .... 85
Current Energy .... -497.291379147 Eh
Current gradient norm .... 0.016229536 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 .... 0.993342299
Lowest eigenvalues of augmented Hessian:
-0.000916058 0.015430754 0.016183466 0.018939776 0.025157511
Length of the computed step .... 0.115972273
The final length of the internal step .... 0.115972273
Converting the step to Cartesian space:
Initial RMS(Int)= 0.0125789591
Transforming coordinates:
Iter 0: RMS(Cart)= 0.0162038076 RMS(Int)= 1.1760352398
done
Storing new coordinates .... done
The predicted energy change is .... -0.000464189
Previously predicted energy change .... -0.000490355
Actually observed energy change .... 0.000067792
Ratio of predicted to observed change .... 0.138251223
New trust radius .... 0.466666667
.--------------------.
----------------------|Geometry convergence|-------------------------
Item value Tolerance Converged
---------------------------------------------------------------------
Energy change 0.0000677922 0.0000050000 NO
RMS gradient 0.0010492086 0.0001000000 NO
MAX gradient 0.0034478523 0.0003000000 NO
RMS step 0.0125789591 0.0020000000 NO
MAX step 0.0571808517 0.0040000000 NO
-------------------------------------------------------------------------
........................................................
Max(Bonds) 0.0028 Max(Angles) 0.46
Max(Dihed) 3.28 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) 1.3635 -0.001237 0.0016 1.3651
2. B(O 2,C 1) 1.2202 -0.001648 0.0016 1.2218
3. B(C 3,C 1) 1.4786 0.001370 -0.0015 1.4771
4. B(C 4,C 3) 1.3613 0.003303 -0.0028 1.3584
5. B(C 5,C 4) 1.4620 -0.000319 0.0002 1.4622
6. B(C 6,C 5) 1.4190 0.001611 -0.0019 1.4172
7. B(C 7,C 6) 1.3977 0.000179 -0.0002 1.3974
8. B(C 8,C 7) 1.4078 0.000784 -0.0009 1.4069
9. B(C 9,C 8) 1.4040 0.000809 -0.0010 1.4030
10. B(C 10,C 9) 1.4021 0.001275 -0.0015 1.4006
11. B(C 10,C 5) 1.4176 0.001553 -0.0018 1.4157
12. B(H 11,O 0) 0.9804 -0.000343 0.0003 0.9807
13. B(H 12,C 3) 1.1016 0.000817 -0.0015 1.1001
14. B(H 13,C 4) 1.1036 0.000331 -0.0007 1.1029
15. B(H 14,C 6) 1.1009 0.000607 -0.0012 1.0997
16. B(H 15,C 7) 1.1012 0.000319 -0.0007 1.1006
17. B(H 16,C 8) 1.1011 0.000380 -0.0008 1.1003
18. B(H 17,C 9) 1.1010 0.000243 -0.0005 1.1005
19. B(H 18,C 10) 1.1020 0.000436 -0.0009 1.1011
20. A(C 1,O 0,H 11) 105.06 0.000126 0.20 105.25
21. A(O 0,C 1,O 2) 122.64 0.002137 -0.37 122.27
22. A(O 0,C 1,C 3) 112.98 -0.002714 0.46 113.45
23. A(O 2,C 1,C 3) 124.16 0.000083 -0.07 124.09
24. A(C 1,C 3,H 12) 113.42 -0.000239 0.10 113.52
25. A(C 4,C 3,H 12) 122.21 -0.000521 0.04 122.25
26. A(C 1,C 3,C 4) 124.37 0.000761 -0.14 124.23
27. A(C 3,C 4,C 5) 127.30 0.000487 -0.11 127.20
28. A(C 3,C 4,H 13) 116.99 -0.000336 0.04 117.03
29. A(C 5,C 4,H 13) 115.71 -0.000150 0.07 115.77
30. A(C 4,C 5,C 10) 118.72 -0.000218 0.05 118.77
31. A(C 4,C 5,C 6) 123.12 0.000234 -0.02 123.10
32. A(C 6,C 5,C 10) 118.15 -0.000016 -0.02 118.13
33. A(C 5,C 6,C 7) 120.65 -0.000268 0.06 120.71
34. A(C 7,C 6,H 14) 119.33 -0.000359 0.02 119.35
35. A(C 5,C 6,H 14) 120.02 0.000627 -0.08 119.94
36. A(C 8,C 7,H 15) 119.91 -0.000213 0.04 119.95
37. A(C 6,C 7,H 15) 119.56 -0.000448 0.07 119.63
38. A(C 6,C 7,C 8) 120.53 0.000661 -0.11 120.42
39. A(C 9,C 8,H 16) 120.38 0.000361 -0.05 120.33
40. A(C 7,C 8,H 16) 120.05 -0.000064 -0.02 120.03
41. A(C 7,C 8,C 9) 119.57 -0.000297 0.07 119.64
42. A(C 10,C 9,H 17) 119.81 -0.000181 0.03 119.84
43. A(C 8,C 9,H 17) 120.15 -0.000104 0.03 120.18
44. A(C 8,C 9,C 10) 120.05 0.000286 -0.07 119.98
45. A(C 9,C 10,H 18) 119.96 0.000018 -0.03 119.93
46. A(C 5,C 10,H 18) 118.99 0.000347 -0.04 118.94
47. A(C 5,C 10,C 9) 121.05 -0.000365 0.07 121.12
48. D(C 3,C 1,O 0,H 11) -178.72 0.002360 -2.00 -180.72
49. D(O 2,C 1,O 0,H 11) -3.91 -0.003448 3.14 -0.78
50. D(C 4,C 3,C 1,O 2) -174.76 0.003045 -3.17 -177.93
51. D(C 4,C 3,C 1,O 0) -0.05 -0.002745 2.12 2.07
52. D(H 12,C 3,C 1,O 0) 179.45 -0.002650 2.01 181.46
53. D(H 12,C 3,C 1,O 2) 4.74 0.003139 -3.28 1.46
54. D(C 5,C 4,C 3,C 1) 179.76 0.000392 -0.22 179.54
55. D(H 13,C 4,C 3,C 1) -0.20 0.000303 -0.22 -0.42
56. D(H 13,C 4,C 3,H 12) -179.66 0.000198 -0.12 -179.77
57. D(C 5,C 4,C 3,H 12) 0.30 0.000287 -0.11 0.19
58. D(C 10,C 5,C 4,H 13) 0.22 0.000042 0.02 0.24
59. D(C 6,C 5,C 4,H 13) -179.76 0.000016 0.04 -179.73
60. D(C 6,C 5,C 4,C 3) 0.28 -0.000071 0.03 0.31
61. D(C 10,C 5,C 4,C 3) -179.74 -0.000045 0.01 -179.72
62. D(C 7,C 6,C 5,C 4) 180.00 0.000034 -0.03 179.97
63. D(H 14,C 6,C 5,C 10) -179.96 0.000004 -0.02 -179.97
64. D(H 14,C 6,C 5,C 4) 0.02 0.000030 -0.03 -0.01
65. D(C 7,C 6,C 5,C 10) 0.02 0.000008 -0.02 0.00
66. D(H 15,C 7,C 6,H 14) -0.03 -0.000001 0.01 -0.03
67. D(H 15,C 7,C 6,C 5) 179.99 -0.000005 0.01 180.00
68. D(C 8,C 7,C 6,H 14) 179.97 0.000003 0.01 179.98
69. D(C 8,C 7,C 6,C 5) -0.01 -0.000001 0.02 0.01
70. D(H 16,C 8,C 7,H 15) 0.00 0.000003 -0.00 -0.00
71. D(H 16,C 8,C 7,C 6) -180.00 -0.000001 -0.01 -180.01
72. D(C 9,C 8,C 7,H 15) 180.00 0.000003 0.00 180.00
73. D(C 9,C 8,C 7,C 6) -0.01 -0.000001 -0.00 -0.01
74. D(H 17,C 9,C 8,H 16) 0.01 0.000003 0.00 0.01
75. D(H 17,C 9,C 8,C 7) -179.98 0.000003 -0.00 -179.99
76. D(C 10,C 9,C 8,H 16) -180.00 -0.000005 0.00 -180.00
77. D(C 10,C 9,C 8,C 7) 0.01 -0.000004 -0.00 0.00
78. D(C 9,C 10,C 5,C 4) -180.00 -0.000039 0.03 -179.97
79. D(H 18,C 10,C 9,H 17) -0.01 -0.000004 0.00 -0.00
80. D(H 18,C 10,C 9,C 8) -180.00 0.000003 -0.00 -180.00
81. D(C 5,C 10,C 9,H 17) 180.00 0.000005 0.00 180.00
82. D(C 5,C 10,C 9,C 8) 0.01 0.000012 -0.00 0.00
83. D(H 18,C 10,C 5,C 6) 179.98 -0.000005 0.01 179.99
84. D(H 18,C 10,C 5,C 4) 0.00 -0.000030 0.02 0.03
85. D(C 9,C 10,C 5,C 6) -0.02 -0.000014 0.01 -0.01
----------------------------------------------------------------------------
Geometry step timings:
Preparation and reading OPT file: 0.000 s ( 0.423 %)
Internal coordinates : 0.000 s ( 0.447 %)
B/P matrices and projection : 0.003 s (60.880 %)
Hessian update/contruction : 0.000 s (11.315 %)
Making the step : 0.001 s (15.737 %)
Converting the step to Cartesian: 0.000 s ( 1.858 %)
Storing new data : 0.000 s ( 0.917 %)
Checking convergence : 0.000 s ( 0.753 %)
Final printing : 0.000 s ( 7.645 %)
Total time : 0.004 s
Time for energy+gradient : 5.256 s
Time for complete geometry iter : 5.861 s
*************************************************************
* GEOMETRY OPTIMIZATION CYCLE 6 *
*************************************************************
---------------------------------
CARTESIAN COORDINATES (ANGSTROEM)
---------------------------------
O 3.833021 0.457900 0.509912
C 3.412375 -0.633339 -0.194105
O 4.192304 -1.444902 -0.669274
C 1.943281 -0.724692 -0.317300
C 1.076368 0.197785 0.175507
C -0.382809 0.177648 0.083126
C -1.103477 -0.860729 -0.557763
C -2.499348 -0.829768 -0.616223
C -3.213040 0.235983 -0.038168
C -2.515808 1.272496 0.600427
C -1.116767 1.242215 0.659596
H 4.811416 0.392490 0.526992
H 1.603077 -1.617366 -0.862888
H 1.511459 1.061852 0.705182
H -0.563358 -1.702332 -1.015186
H -3.041139 -1.645539 -1.118424
H -4.312034 0.253924 -0.088116
H -3.065173 2.110304 1.055702
H -0.570347 2.056069 1.161005
----------------------------
CARTESIAN COORDINATES (A.U.)
----------------------------
NO LB ZA FRAG MASS X Y Z
0 O 8.0000 0 15.999 7.243360 0.865306 0.963594
1 C 6.0000 0 12.011 6.448455 -1.196838 -0.366806
2 O 8.0000 0 15.999 7.922306 -2.730469 -1.264744
3 C 6.0000 0 12.011 3.672270 -1.369470 -0.599609
4 C 6.0000 0 12.011 2.034041 0.373759 0.331659
5 C 6.0000 0 12.011 -0.723404 0.335707 0.157086
6 C 6.0000 0 12.011 -2.085270 -1.626543 -1.054019
7 C 6.0000 0 12.011 -4.723084 -1.568035 -1.164492
8 C 6.0000 0 12.011 -6.071765 0.445943 -0.072128
9 C 6.0000 0 12.011 -4.754188 2.404669 1.134642
10 C 6.0000 0 12.011 -2.110384 2.347447 1.246456
11 H 1.0000 0 1.008 9.092258 0.741698 0.995870
12 H 1.0000 0 1.008 3.029376 -3.056379 -1.630623
13 H 1.0000 0 1.008 2.856243 2.006610 1.332601
14 H 1.0000 0 1.008 -1.064592 -3.216942 -1.918423
15 H 1.0000 0 1.008 -5.746920 -3.109618 -2.113516
16 H 1.0000 0 1.008 -8.148563 0.479848 -0.166515
17 H 1.0000 0 1.008 -5.792337 3.987896 1.994988
18 H 1.0000 0 1.008 -1.077800 3.885408 2.193981
--------------------------------
INTERNAL COORDINATES (ANGSTROEM)
--------------------------------
O 0 0 0 0.000000000000 0.00000000 0.00000000
C 1 0 0 1.365059413013 0.00000000 0.00000000
O 2 1 0 1.221764219914 122.33577880 0.00000000
C 2 1 3 1.477077919977 113.51206558 180.02610918
C 4 2 1 1.358440506605 124.22632452 2.05316323
C 5 4 2 1.462236708155 127.19733251 179.53607037
C 6 5 4 1.417155604324 123.10183694 0.31263640
C 7 6 5 1.397437754360 120.70690630 179.96526512
C 8 7 6 1.406885955421 120.41839143 0.00000000
C 9 8 7 1.402959330154 119.64192010 0.00000000
C 10 9 8 1.400619099902 119.97808621 0.00000000
H 1 2 3 0.980727742580 105.25309399 359.24083193
H 4 2 1 1.100124215032 113.52305863 181.44941107
H 5 4 2 1.102937967891 117.03092921 359.57600486
H 7 6 5 1.099663694492 119.94120323 0.00000000
H 8 7 6 1.100556785055 119.63040775 179.99791740
H 9 8 7 1.100274855959 120.02612055 179.98986471
H 10 9 8 1.100453854733 120.17820416 180.01115116
H 11 10 9 1.101064470137 119.93146262 180.00261928
---------------------------
INTERNAL COORDINATES (A.U.)
---------------------------
O 0 0 0 0.000000000000 0.00000000 0.00000000
C 1 0 0 2.579588447125 0.00000000 0.00000000
O 2 1 0 2.308799775861 122.33577880 0.00000000
C 2 1 3 2.791272747218 113.51206558 180.02610918
C 4 2 1 2.567080526709 124.22632452 2.05316323
C 5 4 2 2.763226921379 127.19733251 179.53607037
C 6 5 4 2.678035981325 123.10183694 0.31263640
C 7 6 5 2.640774644943 120.70690630 179.96526512
C 8 7 6 2.658629157405 120.41839143 0.00000000
C 9 8 7 2.651208911021 119.64192010 0.00000000
C 10 9 8 2.646786516753 119.97808621 0.00000000
H 1 2 3 1.853306845416 105.25309399 359.24083193
H 4 2 1 2.078933479706 113.52305863 181.44941107
H 5 4 2 2.084250702017 117.03092921 359.57600486
H 7 6 5 2.078063222006 119.94120323 0.00000000
H 8 7 6 2.079750918582 119.63040775 179.99791740
H 9 8 7 2.079218149802 120.02612055 179.98986471
H 10 9 8 2.079556408464 120.17820416 180.01115116
H 11 10 9 2.080710304349 119.93146262 180.00261928
************************************************************
* 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 ... 19
Number of basis functions ... 194
Number of shells ... 90
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 ... 627
# of shells in Aux-J ... 205
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 = 90
=> 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 ... 4095
Shell pairs after pre-screening ... 3477
Total number of primitive shell pairs ... 15045
Primitive shell pairs kept ... 9020
la=0 lb=0: 1050 shell pairs
la=1 lb=0: 1271 shell pairs
la=1 lb=1: 403 shell pairs
la=2 lb=0: 436 shell pairs
la=2 lb=1: 268 shell pairs
la=2 lb=2: 49 shell pairs
Checking whether 4 symmetric matrices of dimension 194 fit in memory
:Max Core in MB = 4096.00
MB in use = 8.12
MB left = 4087.88
MB needed = 0.58
Data fit in memory = YES
Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.0 sec)
Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 525.685562306319 Eh
Diagonalization of the overlap matrix:
Smallest eigenvalue ... 3.169e-04
Time for diagonalization ... 0.004 sec
Threshold for overlap eigenvalues ... 1.000e-07
Number of eigenvalues below threshold ... 0
Time for construction of square roots ... 0.002 sec
Total time needed ... 0.006 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 ... 92035
Total number of batches ... 1449
Average number of points per batch ... 63
Average number of grid points per atom ... 4844
Grids setup in 0.4 sec
Initializing property integral containers ... done ( 0.0 sec)
SHARK setup successfully completed in 0.5 seconds
Maximum memory used throughout the entire STARTUP-calculation: 24.4 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: 10.9 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 -497.2702819810064057 0.00e+00 6.82e-04 5.21e-03 1.63e-02 0.700 0.1
2 -497.2707946551895475 -5.13e-04 6.25e-04 4.86e-03 1.24e-02 0.700 0.1
***Turning on AO-DIIS***
3 -497.2711881128942650 -3.93e-04 4.76e-04 3.73e-03 8.85e-03 0.700 0.1
4 -497.2714662937995627 -2.78e-04 1.16e-03 8.88e-03 6.24e-03 0.000 0.1
*** Initializing SOSCF ***
---------------------------------------S-O-S-C-F--------------------------------------
Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec)
--------------------------------------------------------------------------------------
5 -497.2721164016899138 -6.50e-04 6.06e-05 6.52e-04 4.41e-04 0.1
*** Restarting incremental Fock matrix formation ***
6 -497.2721168075426021 -4.06e-07 1.41e-04 1.53e-03 2.50e-04 0.1
7 -497.2721098029813902 7.00e-06 1.04e-04 1.35e-03 8.05e-04 0.1
8 -497.2721180097673823 -8.21e-06 2.64e-05 2.16e-04 3.35e-05 0.1
9 -497.2721178686388157 1.41e-07 1.67e-05 1.78e-04 9.83e-05 0.1
10 -497.2721180512936598 -1.83e-07 1.11e-05 9.69e-05 1.91e-05 0.1
11 -497.2721180322519103 1.90e-08 6.46e-06 7.24e-05 3.07e-05 0.1
12 -497.2721180595846135 -2.73e-08 1.99e-06 1.79e-05 2.74e-06 0.1
13 -497.2721180584168224 1.17e-09 1.16e-06 9.80e-06 5.35e-06 0.1
**** Energy Check signals convergence ****
*****************************************************
* SUCCESS *
* SCF CONVERGED AFTER 13 CYCLES *
*****************************************************
**** ENERGY FILE WAS UPDATED (orca.en.tmp) ****
----------------
TOTAL SCF ENERGY
----------------
Total Energy : -497.27211806069215 Eh -13531.46226 eV
Components:
Nuclear Repulsion : 525.68556230631896 Eh 14304.63138 eV
Electronic Energy : -1022.95768036701111 Eh -27836.09364 eV
One Electron Energy: -1717.00872496022248 Eh -46722.18272 eV
Two Electron Energy: 694.05104459321137 Eh 18886.08907 eV
Virial components:
Potential Energy : -989.68347715490347 Eh -26930.65654 eV
Kinetic Energy : 492.41135909421132 Eh 13399.19428 eV
Virial Ratio : 2.00987133801182
DFT components:
N(Alpha) : 39.000011764901 electrons
N(Beta) : 39.000011764901 electrons
N(Total) : 78.000023529801 electrons
E(X) : -65.609496130831 Eh
E(C) : -2.606257928401 Eh
E(XC) : -68.215754059232 Eh
---------------
SCF CONVERGENCE
---------------
Last Energy change ... -1.1678e-09 Tolerance : 1.0000e-08
Last MAX-Density change ... 9.7956e-06 Tolerance : 1.0000e-07
Last RMS-Density change ... 1.1621e-06 Tolerance : 5.0000e-09
Last DIIS Error ... 4.4071e-04 Tolerance : 5.0000e-07
Last Orbital Gradient ... 5.3498e-06 Tolerance : 1.0000e-05
Last Orbital Rotation ... 8.3309e-06 Tolerance : 1.0000e-05
Total SCF time: 0 days 0 hours 0 min 1 sec
Finished LeanSCF after 2.0 sec
Maximum memory used throughout the entire LEANSCF-calculation: 11.3 MB
-------------------------------------------------------------------------------
DFT DISPERSION CORRECTION
DFTD4 V3.4.0
-------------------------------------------------------------------------------
------------------------- ----------------
Dispersion correction -0.019720965
------------------------- ----------------
------------------------- --------------------
FINAL SINGLE POINT ENERGY -497.291839025550
------------------------- --------------------
************************************************************
* 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 ( 0.2 sec)
XC gradient ... done ( 0.6 sec)
Dispersion correction ... done ( 0.0 sec)
-------------------
DISPERSION GRADIENT
-------------------
1 O : 0.000235738 0.000118208 0.000087646
2 C : 0.000275737 -0.000050461 -0.000015331
3 O : 0.000213462 -0.000143841 -0.000078885
4 C : 0.000278464 -0.000129270 -0.000060232
5 C : 0.000189455 0.000076020 0.000055717
6 C : -0.000023832 0.000049369 0.000027702
7 C : -0.000137684 -0.000227095 -0.000138558
8 C : -0.000290100 -0.000209870 -0.000137304
9 C : -0.000332036 0.000010458 -0.000012145
10 C : -0.000258863 0.000229688 0.000118822
11 C : -0.000081225 0.000285704 0.000161146
12 H : 0.000055394 0.000004117 0.000005845
13 H : 0.000070378 -0.000076980 -0.000041659
14 H : 0.000068564 0.000054591 0.000036046
15 H : -0.000025312 -0.000114119 -0.000067202
16 H : -0.000069142 -0.000081717 -0.000051111
17 H : -0.000108973 0.000002259 -0.000004682
18 H : -0.000064809 0.000084407 0.000045322
19 H : 0.000004783 0.000118532 0.000068865
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 ... 0.0010350729
RMS gradient ... 0.0001370988
MAX gradient ... 0.0003320362
------------------
CARTESIAN GRADIENT
------------------
1 O : 0.000208571 -0.000040413 -0.000371202
2 C : 0.000717069 0.000003005 0.000030295
3 O : 0.000126278 -0.000244618 -0.000510215
4 C : -0.000413242 -0.000133372 0.000278820
5 C : -0.001115288 0.000196782 -0.000128933
6 C : 0.000458568 -0.000020855 -0.000031367
7 C : 0.000166904 -0.000243182 -0.000138524
8 C : 0.000194320 0.000168889 0.000125165
9 C : -0.000318804 0.000307549 0.000153319
10 C : 0.000001604 -0.000254484 -0.000138836
11 C : 0.000216450 0.000182326 0.000109934
12 H : 0.000220257 0.000363074 0.000701558
13 H : -0.000349101 0.000101723 0.000171428
14 H : 0.000116123 -0.000153871 -0.000103700
15 H : -0.000384266 0.000034327 0.000010187
16 H : 0.000103672 0.000022581 0.000013474
17 H : 0.000190264 -0.000155715 -0.000084882
18 H : 0.000082779 -0.000039829 -0.000016746
19 H : -0.000222158 -0.000093918 -0.000069775
Difference to translation invariance:
: 0.0000000000 0.0000000000 -0.0000000000
Difference to rotation invariance:
: -0.0000529967 -0.0000931092 -0.0000237582
Norm of the Cartesian gradient ... 0.0021394570
RMS gradient ... 0.0002833780
MAX gradient ... 0.0011152878
-------
TIMINGS
-------
Total SCF gradient time .... 0.828 sec
Densities .... 0.001 sec ( 0.1%)
One electron gradient .... 0.037 sec ( 4.4%)
RI-J Coulomb gradient .... 0.196 sec ( 23.7%)
XC gradient .... 0.554 sec ( 66.9%)
Maximum memory used throughout the entire SCFGRAD-calculation: 30.7 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 .... 19
Number of internal coordinates .... 85
Current Energy .... -497.291839026 Eh
Current gradient norm .... 0.002139457 Eh/bohr
Maximum allowed component of the step .... 0.300
Current trust radius .... 0.467
Updating the Hessian (BFGS) .... done
Forming the augmented Hessian .... done
Diagonalizing the augmented Hessian .... done
Last element of RFO vector .... 0.999534957
Lowest eigenvalues of augmented Hessian:
-0.000031205 0.015358351 0.016183000 0.018542928 0.025157063
Length of the computed step .... 0.030507953
The final length of the internal step .... 0.030507953
Converting the step to Cartesian space:
Initial RMS(Int)= 0.0033090521
Transforming coordinates:
Iter 0: RMS(Cart)= 0.0066747334 RMS(Int)= 1.5231630499
done
Storing new coordinates .... done
The predicted energy change is .... -0.000015617
Previously predicted energy change .... -0.000464189
Actually observed energy change .... -0.000459878
Ratio of predicted to observed change .... 0.990713310
New trust radius .... 0.700000000
.--------------------.
----------------------|Geometry convergence|-------------------------
Item value Tolerance Converged
---------------------------------------------------------------------
Energy change -0.0004598783 0.0000050000 NO
RMS gradient 0.0002689435 0.0001000000 NO
MAX gradient 0.0012771375 0.0003000000 NO
RMS step 0.0033090521 0.0020000000 NO
MAX step 0.0156310634 0.0040000000 NO
-------------------------------------------------------------------------
........................................................
Max(Bonds) 0.0014 Max(Angles) 0.20
Max(Dihed) 0.90 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) 1.3651 0.000560 -0.0006 1.3645
2. B(O 2,C 1) 1.2218 0.000442 -0.0003 1.2215
3. B(C 3,C 1) 1.4771 0.001258 -0.0014 1.4757
4. B(C 4,C 3) 1.3584 0.000184 -0.0001 1.3584
5. B(C 5,C 4) 1.4622 -0.000483 0.0005 1.4627
6. B(C 6,C 5) 1.4172 0.000118 -0.0001 1.4171
7. B(C 7,C 6) 1.3974 -0.000230 0.0002 1.3976
8. B(C 8,C 7) 1.4069 -0.000081 0.0001 1.4070
9. B(C 9,C 8) 1.4030 -0.000232 0.0002 1.4032
10. B(C 10,C 9) 1.4006 -0.000025 0.0000 1.4006
11. B(C 10,C 5) 1.4157 0.000047 -0.0000 1.4157
12. B(H 11,O 0) 0.9807 0.000208 -0.0002 0.9806
13. B(H 12,C 3) 1.1001 -0.000059 0.0001 1.1002
14. B(H 13,C 4) 1.1029 -0.000125 0.0002 1.1031
15. B(H 14,C 6) 1.0997 -0.000219 0.0003 1.0999
16. B(H 15,C 7) 1.1006 -0.000074 0.0001 1.1007
17. B(H 16,C 8) 1.1003 -0.000189 0.0003 1.1005
18. B(H 17,C 9) 1.1005 -0.000078 0.0001 1.1006
19. B(H 18,C 10) 1.1011 -0.000211 0.0003 1.1013
20. A(C 1,O 0,H 11) 105.25 0.001277 -0.20 105.05
21. A(O 0,C 1,O 2) 122.34 0.000359 -0.04 122.30
22. A(O 0,C 1,C 3) 113.51 -0.000215 0.03 113.54
23. A(O 2,C 1,C 3) 124.15 -0.000144 0.02 124.17
24. A(C 1,C 3,H 12) 113.52 0.000166 -0.03 113.50
25. A(C 4,C 3,H 12) 122.25 -0.000629 0.09 122.34
26. A(C 1,C 3,C 4) 124.23 0.000462 -0.06 124.16
27. A(C 3,C 4,C 5) 127.20 0.000041 -0.01 127.19
28. A(C 3,C 4,H 13) 117.03 -0.000207 0.03 117.06
29. A(C 5,C 4,H 13) 115.77 0.000166 -0.03 115.75
30. A(C 4,C 5,C 10) 118.77 -0.000077 0.01 118.78
31. A(C 4,C 5,C 6) 123.10 0.000166 -0.02 123.08
32. A(C 6,C 5,C 10) 118.13 -0.000088 0.01 118.14
33. A(C 5,C 6,C 7) 120.71 -0.000099 0.01 120.72
34. A(C 7,C 6,H 14) 119.35 -0.000281 0.04 119.39
35. A(C 5,C 6,H 14) 119.94 0.000379 -0.06 119.88
36. A(C 8,C 7,H 15) 119.95 -0.000042 0.00 119.96
37. A(C 6,C 7,H 15) 119.63 -0.000202 0.03 119.66
38. A(C 6,C 7,C 8) 120.42 0.000244 -0.03 120.39
39. A(C 9,C 8,H 16) 120.33 0.000266 -0.04 120.29
40. A(C 7,C 8,H 16) 120.03 -0.000105 0.01 120.04
41. A(C 7,C 8,C 9) 119.64 -0.000161 0.03 119.67
42. A(C 10,C 9,H 17) 119.84 -0.000107 0.02 119.86
43. A(C 8,C 9,H 17) 120.18 -0.000001 -0.00 120.18
44. A(C 8,C 9,C 10) 119.98 0.000108 -0.02 119.96
45. A(C 9,C 10,H 18) 119.93 -0.000139 0.02 119.95
46. A(C 5,C 10,H 18) 118.94 0.000143 -0.02 118.92
47. A(C 5,C 10,C 9) 121.12 -0.000004 0.00 121.12
48. D(C 3,C 1,O 0,H 11) 179.27 -0.000381 0.85 180.12
49. D(O 2,C 1,O 0,H 11) -0.76 -0.000319 0.90 0.14
50. D(C 4,C 3,C 1,O 2) -177.92 0.000171 -0.67 -178.59
51. D(C 4,C 3,C 1,O 0) 2.05 0.000235 -0.63 1.43
52. D(H 12,C 3,C 1,O 0) -178.55 0.000171 -0.51 -179.06
53. D(H 12,C 3,C 1,O 2) 1.48 0.000107 -0.55 0.92
54. D(C 5,C 4,C 3,C 1) 179.54 -0.000042 0.07 179.61
55. D(H 13,C 4,C 3,C 1) -0.42 -0.000023 0.04 -0.38
56. D(H 13,C 4,C 3,H 12) -179.77 0.000040 -0.07 -179.84
57. D(C 5,C 4,C 3,H 12) 0.19 0.000022 -0.04 0.15
58. D(C 10,C 5,C 4,H 13) 0.24 -0.000010 0.01 0.25
59. D(C 6,C 5,C 4,H 13) -179.73 -0.000004 -0.00 -179.73
60. D(C 6,C 5,C 4,C 3) 0.31 0.000015 -0.03 0.28
61. D(C 10,C 5,C 4,C 3) -179.72 0.000009 -0.02 -179.74
62. D(C 7,C 6,C 5,C 4) 179.97 -0.000005 0.01 179.98
63. D(H 14,C 6,C 5,C 10) -179.97 0.000006 -0.01 -179.99
64. D(H 14,C 6,C 5,C 4) -0.01 -0.000001 0.00 -0.01
65. D(C 7,C 6,C 5,C 10) 0.00 0.000002 -0.00 -0.00
66. D(H 15,C 7,C 6,H 14) -0.03 -0.000006 0.01 -0.01
67. D(H 15,C 7,C 6,C 5) 180.00 -0.000002 0.01 180.00
68. D(C 8,C 7,C 6,H 14) 179.98 -0.000004 0.01 179.99
69. D(C 8,C 7,C 6,C 5) 0.01 -0.000000 -0.00 0.01
70. D(H 16,C 8,C 7,H 15) -0.00 0.000001 -0.00 -0.00
71. D(H 16,C 8,C 7,C 6) 179.99 -0.000001 0.00 179.99
72. D(C 9,C 8,C 7,H 15) 180.00 -0.000001 0.00 180.00
73. D(C 9,C 8,C 7,C 6) -0.01 -0.000003 0.01 -0.00
74. D(H 17,C 9,C 8,H 16) 0.01 0.000002 -0.00 0.01
75. D(H 17,C 9,C 8,C 7) -179.99 0.000004 -0.01 -180.00
76. D(C 10,C 9,C 8,H 16) -180.00 0.000003 -0.01 -180.00
77. D(C 10,C 9,C 8,C 7) 0.00 0.000005 -0.01 -0.00
78. D(C 9,C 10,C 5,C 4) -179.97 0.000006 -0.01 -179.99
79. D(H 18,C 10,C 9,H 17) -0.00 0.000000 -0.00 -0.00
80. D(H 18,C 10,C 9,C 8) -180.00 -0.000001 0.00 -180.00
81. D(C 5,C 10,C 9,H 17) 180.00 -0.000002 0.00 180.00
82. D(C 5,C 10,C 9,C 8) 0.00 -0.000004 0.01 0.01
83. D(H 18,C 10,C 5,C 6) 179.99 -0.000002 0.01 180.00
84. D(H 18,C 10,C 5,C 4) 0.03 0.000004 -0.01 0.02
85. D(C 9,C 10,C 5,C 6) -0.01 0.000000 0.00 -0.01
----------------------------------------------------------------------------
Geometry step timings:
Preparation and reading OPT file: 0.000 s ( 1.032 %)
Internal coordinates : 0.000 s ( 0.897 %)
B/P matrices and projection : 0.001 s (35.756 %)
Hessian update/contruction : 0.000 s (11.934 %)
Making the step : 0.001 s (29.385 %)
Converting the step to Cartesian: 0.000 s ( 3.230 %)
Storing new data : 0.000 s ( 1.391 %)
Checking convergence : 0.000 s ( 1.525 %)
Final printing : 0.000 s (14.850 %)
Total time : 0.002 s
Time for energy+gradient : 5.159 s
Time for complete geometry iter : 5.700 s
*************************************************************
* GEOMETRY OPTIMIZATION CYCLE 7 *
*************************************************************
---------------------------------
CARTESIAN COORDINATES (ANGSTROEM)
---------------------------------
O 3.831263 0.461599 0.504600
C 3.410931 -0.634814 -0.190415
O 4.191295 -1.451348 -0.655534
C 1.943420 -0.725739 -0.316359
C 1.076899 0.196588 0.177174
C -0.382752 0.177259 0.084096
C -1.103115 -0.859867 -0.558937
C -2.499138 -0.828789 -0.618571
C -3.212662 0.236456 -0.039188
C -2.515710 1.272086 0.601583
C -1.116694 1.241174 0.661696
H 4.809843 0.399487 0.510708
H 1.604536 -1.618496 -0.862750
H 1.511766 1.059864 0.708642
H -0.561750 -1.700575 -1.017219
H -3.041030 -1.643628 -1.122377
H -4.311878 0.255262 -0.089565
H -3.065388 2.109375 1.057678
H -0.569833 2.054104 1.164739
----------------------------
CARTESIAN COORDINATES (A.U.)
----------------------------
NO LB ZA FRAG MASS X Y Z
0 O 8.0000 0 15.999 7.240039 0.872296 0.953555
1 C 6.0000 0 12.011 6.445725 -1.199624 -0.359832
2 O 8.0000 0 15.999 7.920399 -2.742649 -1.238780
3 C 6.0000 0 12.011 3.672531 -1.371449 -0.597832
4 C 6.0000 0 12.011 2.035045 0.371498 0.334811
5 C 6.0000 0 12.011 -0.723297 0.334971 0.158919
6 C 6.0000 0 12.011 -2.084586 -1.624914 -1.056238
7 C 6.0000 0 12.011 -4.722686 -1.566184 -1.168930
8 C 6.0000 0 12.011 -6.071052 0.446837 -0.074054
9 C 6.0000 0 12.011 -4.754003 2.403894 1.136827
10 C 6.0000 0 12.011 -2.110247 2.345479 1.250424
11 H 1.0000 0 1.008 9.089286 0.754922 0.965099
12 H 1.0000 0 1.008 3.032133 -3.058513 -1.630361
13 H 1.0000 0 1.008 2.856824 2.002852 1.339139
14 H 1.0000 0 1.008 -1.061554 -3.213622 -1.922266
15 H 1.0000 0 1.008 -5.746714 -3.106007 -2.120986
16 H 1.0000 0 1.008 -8.148268 0.482375 -0.169253
17 H 1.0000 0 1.008 -5.792744 3.986141 1.998722
18 H 1.0000 0 1.008 -1.076828 3.881695 2.201037
--------------------------------
INTERNAL COORDINATES (ANGSTROEM)
--------------------------------
O 0 0 0 0.000000000000 0.00000000 0.00000000
C 1 0 0 1.364494866811 0.00000000 0.00000000
O 2 1 0 1.221487284875 122.29587149 0.00000000
C 2 1 3 1.475709611146 113.53561237 179.98354056
C 4 2 1 1.358352281722 124.16172477 1.42957644
C 5 4 2 1.462744175192 127.19136747 179.61005819
C 6 5 4 1.417055345616 123.08097991 0.28286863
C 7 6 5 1.397641077936 120.72049823 179.97588657
C 8 7 6 1.406964312388 120.38550001 0.00000000
C 9 8 7 1.403160662876 119.66747171 0.00000000
C 10 9 8 1.400647698878 119.96246842 0.00000000
H 1 2 3 0.980567460601 105.05230001 0.13543164
H 4 2 1 1.100181304510 113.49680424 180.93571348
H 5 4 2 1.103091385029 117.06205784 359.62104647
H 7 6 5 1.099949680643 119.88493749 0.00000000
H 8 7 6 1.100650561089 119.65899089 180.00341691
H 9 8 7 1.100530069458 120.04101586 179.99328808
H 10 9 8 1.100555183908 120.17784287 180.00386382
H 11 10 9 1.101347024978 119.95188635 180.00383619
---------------------------
INTERNAL COORDINATES (A.U.)
---------------------------
O 0 0 0 0.000000000000 0.00000000 0.00000000
C 1 0 0 2.578521609414 0.00000000 0.00000000
O 2 1 0 2.308276444481 122.29587149 0.00000000
C 2 1 3 2.788687018261 113.53561237 179.98354056
C 4 2 1 2.566913805841 124.16172477 1.42957644
C 5 4 2 2.764185895101 127.19136747 179.61005819
C 6 5 4 2.677846519824 123.08097991 0.28286863
C 7 6 5 2.641158870818 120.72049823 179.97588657
C 8 7 6 2.658777230614 120.38550001 0.00000000
C 9 8 7 2.651589374726 119.66747171 0.00000000
C 10 9 8 2.646840560987 119.96246842 0.00000000
H 1 2 3 1.853003956370 105.05230001 0.13543164
H 4 2 1 2.079041363184 113.49680424 180.93571348
H 5 4 2 2.084540618392 117.06205784 359.62104647
H 7 6 5 2.078603657510 119.88493749 0.00000000
H 8 7 6 2.079928129605 119.65899089 180.00341691
H 9 8 7 2.079700433421 120.04101586 179.99328808
H 10 9 8 2.079747892854 120.17784287 180.00386382
H 11 10 9 2.081244255618 119.95188635 180.00383619
************************************************************
* 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 ... 19
Number of basis functions ... 194
Number of shells ... 90
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 ... 627
# of shells in Aux-J ... 205
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 = 90
=> 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 ... 4095
Shell pairs after pre-screening ... 3476
Total number of primitive shell pairs ... 15045
Primitive shell pairs kept ... 9017
la=0 lb=0: 1049 shell pairs
la=1 lb=0: 1271 shell pairs
la=1 lb=1: 403 shell pairs
la=2 lb=0: 436 shell pairs
la=2 lb=1: 268 shell pairs
la=2 lb=2: 49 shell pairs
Checking whether 4 symmetric matrices of dimension 194 fit in memory
:Max Core in MB = 4096.00
MB in use = 8.12
MB left = 4087.88
MB needed = 0.58
Data fit in memory = YES
Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.0 sec)
Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 525.762957162646 Eh
Diagonalization of the overlap matrix:
Smallest eigenvalue ... 3.170e-04
Time for diagonalization ... 0.003 sec
Threshold for overlap eigenvalues ... 1.000e-07
Number of eigenvalues below threshold ... 0
Time for construction of square roots ... 0.001 sec
Total time needed ... 0.004 sec
-------------------
DFT GRID GENERATION
-------------------
General Integration Accuracy IntAcc ... 4.388
Radial Grid Type RadialGrid ... OptM3 with GC (2021)
Angular Grid (max. ang.) AngularGrid ... 4 (Lebedev-302)
Angular grid pruning method GridPruning ... 4 (adaptive)
Weight generation scheme WeightScheme... mBecke (2022)
Basis function cutoff BFCut ... 1.0000e-11
Integration weight cutoff WCut ... 1.0000e-14
Partially contracted basis set ... off
Rotationally invariant grid construction ... off
Angular grids for H and He will be reduced by one unit
Total number of grid points ... 92035
Total number of batches ... 1448
Average number of points per batch ... 63
Average number of grid points per atom ... 4844
Grids setup in 0.4 sec
Initializing property integral containers ... done ( 0.0 sec)
SHARK setup successfully completed in 0.5 seconds
Maximum memory used throughout the entire STARTUP-calculation: 24.4 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: 10.9 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 -497.2720220068115395 0.00e+00 1.21e-04 1.33e-03 5.79e-03 0.700 0.1
2 -497.2720541622977635 -3.22e-05 1.13e-04 1.20e-03 4.49e-03 0.700 0.1
***Turning on AO-DIIS***
*** Initializing SOSCF ***
---------------------------------------S-O-S-C-F--------------------------------------
Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec)
--------------------------------------------------------------------------------------
3 -497.2720788511942374 -2.47e-05 2.87e-04 2.96e-03 3.27e-03 0.1
*** Restarting incremental Fock matrix formation ***
4 -497.2721367317963086 -5.79e-05 5.05e-05 5.25e-04 7.27e-05 0.1
5 -497.2721360214346760 7.10e-07 3.53e-05 4.02e-04 1.95e-04 0.1
6 -497.2721369893370138 -9.68e-07 1.03e-05 8.81e-05 1.29e-05 0.1
7 -497.2721369756985723 1.36e-08 6.25e-06 6.08e-05 2.56e-05 0.1
8 -497.2721370011437330 -2.54e-08 4.84e-06 4.64e-05 8.83e-06 0.1
9 -497.2721369969460739 4.20e-09 3.24e-06 3.42e-05 1.78e-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 : -497.27213700398590 Eh -13531.46277 eV
Components:
Nuclear Repulsion : 525.76295716264622 Eh 14306.73740 eV
Electronic Energy : -1023.03509416663212 Eh -27838.20018 eV
One Electron Energy: -1717.16095613243101 Eh -46726.32514 eV
Two Electron Energy: 694.12586196579889 Eh 18888.12496 eV
Virial components:
Potential Energy : -989.68636269491481 Eh -26930.73506 eV
Kinetic Energy : 492.41422569092884 Eh 13399.27229 eV
Virial Ratio : 2.00986549750109
DFT components:
N(Alpha) : 39.000011093919 electrons
N(Beta) : 39.000011093919 electrons
N(Total) : 78.000022187839 electrons
E(X) : -65.610027436654 Eh
E(C) : -2.606332921917 Eh
E(XC) : -68.216360358571 Eh
---------------
SCF CONVERGENCE
---------------
Last Energy change ... -4.1977e-09 Tolerance : 1.0000e-08
Last MAX-Density change ... 3.4200e-05 Tolerance : 1.0000e-07
Last RMS-Density change ... 3.2373e-06 Tolerance : 5.0000e-09
Last DIIS Error ... 3.2680e-03 Tolerance : 5.0000e-07
Last Orbital Gradient ... 1.7790e-05 Tolerance : 1.0000e-05
Last Orbital Rotation ... 3.9933e-05 Tolerance : 1.0000e-05
Total SCF time: 0 days 0 hours 0 min 1 sec
Finished LeanSCF after 1.5 sec
Maximum memory used throughout the entire LEANSCF-calculation: 11.4 MB
-------------------------------------------------------------------------------
DFT DISPERSION CORRECTION
DFTD4 V3.4.0
-------------------------------------------------------------------------------
------------------------- ----------------
Dispersion correction -0.019722818
------------------------- ----------------
------------------------- --------------------
FINAL SINGLE POINT ENERGY -497.291859822485
------------------------- --------------------
************************************************************
* 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 : 0.000235710 0.000118911 0.000086563
2 C : 0.000275842 -0.000050433 -0.000015147
3 O : 0.000213546 -0.000144543 -0.000077408
4 C : 0.000278588 -0.000129420 -0.000060159
5 C : 0.000189609 0.000075804 0.000055933
6 C : -0.000024194 0.000049362 0.000027842
7 C : -0.000137813 -0.000226804 -0.000139038
8 C : -0.000290059 -0.000209629 -0.000137880
9 C : -0.000331972 0.000010551 -0.000012366
10 C : -0.000258842 0.000229611 0.000119014
11 C : -0.000081366 0.000285526 0.000161605
12 H : 0.000055274 0.000004115 0.000005461
13 H : 0.000070468 -0.000077078 -0.000041638
14 H : 0.000068663 0.000054496 0.000036167
15 H : -0.000025299 -0.000113928 -0.000067389
16 H : -0.000069123 -0.000081609 -0.000051280
17 H : -0.000108957 0.000002309 -0.000004743
18 H : -0.000064808 0.000084347 0.000045397
19 H : 0.000004732 0.000118413 0.000069067
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 ... 0.0010352130
RMS gradient ... 0.0001371173
MAX gradient ... 0.0003319717
------------------
CARTESIAN GRADIENT
------------------
1 O : -0.000023435 -0.000452198 -0.000166551
2 C : 0.000668008 0.000016663 -0.000209005
3 O : -0.000303249 0.000098814 -0.000005822
4 C : 0.000154851 -0.000006185 0.000280414
5 C : -0.000560484 0.000106703 -0.000126399
6 C : 0.000190819 -0.000017215 -0.000045967
7 C : 0.000164360 -0.000050847 -0.000019652
8 C : 0.000071895 0.000080377 0.000059278
9 C : -0.000174685 0.000210868 0.000112428
10 C : 0.000005358 -0.000137222 -0.000077577
11 C : 0.000115116 0.000018391 0.000010794
12 H : -0.000012873 0.000309280 0.000222845
13 H : -0.000220108 0.000051734 0.000079239
14 H : 0.000114767 -0.000065919 0.000001974
15 H : -0.000210444 -0.000062723 -0.000047797
16 H : 0.000048085 -0.000024165 -0.000012717
17 H : 0.000031404 -0.000111635 -0.000067364
18 H : 0.000040350 0.000017024 0.000011404
19 H : -0.000099734 0.000018256 0.000000475
Difference to translation invariance:
: -0.0000000000 0.0000000000 -0.0000000000
Difference to rotation invariance:
: -0.0000386281 -0.0000819019 -0.0000282677
Norm of the Cartesian gradient ... 0.0013354082
RMS gradient ... 0.0001768791
MAX gradient ... 0.0006680083
-------
TIMINGS
-------
Total SCF gradient time .... 0.656 sec
Densities .... 0.001 sec ( 0.1%)
One electron gradient .... 0.032 sec ( 4.9%)
RI-J Coulomb gradient .... 0.142 sec ( 21.6%)
XC gradient .... 0.447 sec ( 68.1%)
Maximum memory used throughout the entire SCFGRAD-calculation: 30.7 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 .... 19
Number of internal coordinates .... 85
Current Energy .... -497.291859822 Eh
Current gradient norm .... 0.001335408 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 .... 0.999667123
Lowest eigenvalues of augmented Hessian:
-0.000013671 0.011651328 0.016176521 0.021186124 0.025154934
Length of the computed step .... 0.025808638
The final length of the internal step .... 0.025808638
Converting the step to Cartesian space:
Initial RMS(Int)= 0.0027993399
Transforming coordinates:
Iter 0: RMS(Cart)= 0.0057561123 RMS(Int)= 1.3629973776
done
Storing new coordinates .... done
The predicted energy change is .... -0.000006840
Previously predicted energy change .... -0.000015617
Actually observed energy change .... -0.000020797
Ratio of predicted to observed change .... 1.331670092
New trust radius .... 0.700000000
.--------------------.
----------------------|Geometry convergence|-------------------------
Item value Tolerance Converged
---------------------------------------------------------------------
Energy change -0.0000207969 0.0000050000 NO
RMS gradient 0.0001336682 0.0001000000 NO
MAX gradient 0.0007019730 0.0003000000 NO
RMS step 0.0027993399 0.0020000000 NO
MAX step 0.0139850666 0.0040000000 NO
-------------------------------------------------------------------------
........................................................
Max(Bonds) 0.0008 Max(Angles) 0.30
Max(Dihed) 0.80 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) 1.3645 -0.000098 0.0001 1.3646
2. B(O 2,C 1) 1.2215 -0.000257 0.0002 1.2217
3. B(C 3,C 1) 1.4757 0.000311 -0.0008 1.4749
4. B(C 4,C 3) 1.3584 0.000083 -0.0003 1.3581
5. B(C 5,C 4) 1.4627 -0.000177 0.0004 1.4631
6. B(C 6,C 5) 1.4171 0.000074 -0.0002 1.4169
7. B(C 7,C 6) 1.3976 -0.000051 0.0001 1.3977
8. B(C 8,C 7) 1.4070 0.000010 -0.0000 1.4069
9. B(C 9,C 8) 1.4032 -0.000083 0.0001 1.4033
10. B(C 10,C 9) 1.4006 0.000029 -0.0001 1.4005
11. B(C 10,C 5) 1.4157 0.000040 -0.0001 1.4156
12. B(H 11,O 0) 0.9806 -0.000031 0.0001 0.9807
13. B(H 12,C 3) 1.1002 -0.000013 -0.0000 1.1002
14. B(H 13,C 4) 1.1031 -0.000005 0.0000 1.1031
15. B(H 14,C 6) 1.0999 -0.000036 0.0001 1.1000
16. B(H 15,C 7) 1.1007 -0.000000 0.0000 1.1007
17. B(H 16,C 8) 1.1005 -0.000030 0.0001 1.1006
18. B(H 17,C 9) 1.1006 -0.000002 0.0000 1.1006
19. B(H 18,C 10) 1.1013 -0.000036 0.0001 1.1014
20. A(C 1,O 0,H 11) 105.05 0.000702 -0.30 104.75
21. A(O 0,C 1,O 2) 122.30 0.000376 -0.11 122.18
22. A(O 0,C 1,C 3) 113.54 -0.000329 0.08 113.62
23. A(O 2,C 1,C 3) 124.17 -0.000047 0.02 124.18
24. A(C 1,C 3,H 12) 113.50 0.000130 -0.06 113.43
25. A(C 4,C 3,H 12) 122.34 -0.000357 0.11 122.45
26. A(C 1,C 3,C 4) 124.16 0.000226 -0.05 124.11
27. A(C 3,C 4,C 5) 127.19 0.000003 0.00 127.20
28. A(C 3,C 4,H 13) 117.06 -0.000136 0.05 117.11
29. A(C 5,C 4,H 13) 115.75 0.000133 -0.05 115.70
30. A(C 4,C 5,C 10) 118.78 -0.000035 0.01 118.79
31. A(C 4,C 5,C 6) 123.08 0.000102 -0.03 123.05
32. A(C 6,C 5,C 10) 118.14 -0.000067 0.02 118.16
33. A(C 5,C 6,C 7) 120.72 -0.000047 0.01 120.73
34. A(C 7,C 6,H 14) 119.39 -0.000207 0.08 119.48
35. A(C 5,C 6,H 14) 119.88 0.000254 -0.09 119.79
36. A(C 8,C 7,H 15) 119.96 -0.000014 -0.00 119.95
37. A(C 6,C 7,H 15) 119.66 -0.000129 0.04 119.70
38. A(C 6,C 7,C 8) 120.39 0.000143 -0.04 120.35
39. A(C 9,C 8,H 16) 120.29 0.000194 -0.06 120.23
40. A(C 7,C 8,H 16) 120.04 -0.000077 0.04 120.08
41. A(C 7,C 8,C 9) 119.67 -0.000117 0.03 119.69
42. A(C 10,C 9,H 17) 119.86 -0.000077 0.02 119.88
43. A(C 8,C 9,H 17) 120.18 0.000017 -0.01 120.17
44. A(C 8,C 9,C 10) 119.96 0.000060 -0.01 119.95
45. A(C 9,C 10,H 18) 119.95 -0.000113 0.05 120.00
46. A(C 5,C 10,H 18) 118.92 0.000084 -0.03 118.89
47. A(C 5,C 10,C 9) 121.12 0.000029 -0.01 121.11
48. D(C 3,C 1,O 0,H 11) -179.88 -0.000064 0.11 -179.77
49. D(O 2,C 1,O 0,H 11) 0.14 0.000016 0.08 0.21
50. D(C 4,C 3,C 1,O 2) -178.59 0.000087 -0.78 -179.37
51. D(C 4,C 3,C 1,O 0) 1.43 0.000168 -0.80 0.63
52. D(H 12,C 3,C 1,O 0) -179.06 0.000099 -0.60 -179.66
53. D(H 12,C 3,C 1,O 2) 0.92 0.000018 -0.58 0.34
54. D(C 5,C 4,C 3,C 1) 179.61 -0.000065 0.15 179.76
55. D(H 13,C 4,C 3,C 1) -0.38 -0.000061 0.13 -0.25
56. D(H 13,C 4,C 3,H 12) -179.84 0.000011 -0.08 -179.92
57. D(C 5,C 4,C 3,H 12) 0.15 0.000007 -0.06 0.09
58. D(C 10,C 5,C 4,H 13) 0.25 0.000001 -0.01 0.24
59. D(C 6,C 5,C 4,H 13) -179.73 0.000004 -0.02 -179.75
60. D(C 6,C 5,C 4,C 3) 0.28 0.000008 -0.04 0.24
61. D(C 10,C 5,C 4,C 3) -179.74 0.000005 -0.03 -179.76
62. D(C 7,C 6,C 5,C 4) 179.98 -0.000005 0.01 179.99
63. D(H 14,C 6,C 5,C 10) -179.99 0.000000 -0.01 -179.99
64. D(H 14,C 6,C 5,C 4) -0.01 -0.000003 0.01 0.00
65. D(C 7,C 6,C 5,C 10) -0.00 -0.000002 0.00 -0.00
66. D(H 15,C 7,C 6,H 14) -0.01 -0.000002 0.01 -0.00
67. D(H 15,C 7,C 6,C 5) -180.00 -0.000000 0.00 -179.99
68. D(C 8,C 7,C 6,H 14) 179.99 -0.000000 0.00 180.00
69. D(C 8,C 7,C 6,C 5) 0.01 0.000001 -0.00 0.01
70. D(H 16,C 8,C 7,H 15) -0.00 -0.000000 -0.00 -0.00
71. D(H 16,C 8,C 7,C 6) 179.99 -0.000002 0.00 180.00
72. D(C 9,C 8,C 7,H 15) -180.00 0.000001 -0.00 -180.00
73. D(C 9,C 8,C 7,C 6) -0.00 -0.000001 0.00 -0.00
74. D(H 17,C 9,C 8,H 16) 0.01 0.000001 -0.00 0.00
75. D(H 17,C 9,C 8,C 7) -180.00 0.000000 -0.00 -180.00
76. D(C 10,C 9,C 8,H 16) 180.00 0.000001 -0.01 179.99
77. D(C 10,C 9,C 8,C 7) -0.00 0.000001 -0.00 -0.01
78. D(C 9,C 10,C 5,C 4) -179.99 0.000005 -0.02 -180.00
79. D(H 18,C 10,C 9,H 17) -0.00 -0.000000 -0.00 -0.00
80. D(H 18,C 10,C 9,C 8) -180.00 -0.000000 0.00 -180.00
81. D(C 5,C 10,C 9,H 17) -180.00 -0.000001 0.00 -180.00
82. D(C 5,C 10,C 9,C 8) 0.01 -0.000001 0.00 0.01
83. D(H 18,C 10,C 5,C 6) 180.00 0.000001 0.00 180.00
84. D(H 18,C 10,C 5,C 4) 0.02 0.000004 -0.01 0.01
85. D(C 9,C 10,C 5,C 6) -0.01 0.000001 -0.00 -0.01
----------------------------------------------------------------------------
Geometry step timings:
Preparation and reading OPT file: 0.000 s ( 0.917 %)
Internal coordinates : 0.000 s ( 0.965 %)
B/P matrices and projection : 0.001 s (35.794 %)
Hessian update/contruction : 0.000 s (11.192 %)
Making the step : 0.001 s (30.198 %)
Converting the step to Cartesian: 0.000 s ( 2.605 %)
Storing new data : 0.000 s ( 1.206 %)
Checking convergence : 0.000 s ( 1.447 %)
Final printing : 0.000 s (15.581 %)
Total time : 0.002 s
Time for energy+gradient : 4.545 s
Time for complete geometry iter : 5.088 s
*************************************************************
* GEOMETRY OPTIMIZATION CYCLE 8 *
*************************************************************
---------------------------------
CARTESIAN COORDINATES (ANGSTROEM)
---------------------------------
O 3.831478 0.467856 0.496117
C 3.409581 -0.635264 -0.187478
O 4.190581 -1.457887 -0.641201
C 1.943144 -0.725368 -0.316788
C 1.076926 0.196416 0.177478
C -0.383133 0.177391 0.084478
C -1.102957 -0.858867 -0.560189
C -2.499024 -0.828211 -0.620400
C -3.212436 0.236283 -0.039574
C -2.515921 1.271278 0.602919
C -1.117027 1.240432 0.663420
H 4.809779 0.399603 0.501049
H 1.606184 -1.618741 -0.863341
H 1.511065 1.059361 0.710131
H -0.559701 -1.698107 -1.019091
H -3.041051 -1.642235 -1.125386
H -4.311719 0.255933 -0.089647
H -3.066161 2.107737 1.059899
H -0.569607 2.052389 1.167606
----------------------------
CARTESIAN COORDINATES (A.U.)
----------------------------
NO LB ZA FRAG MASS X Y Z
0 O 8.0000 0 15.999 7.240445 0.884119 0.937526
1 C 6.0000 0 12.011 6.443175 -1.200475 -0.354282
2 O 8.0000 0 15.999 7.919050 -2.755007 -1.211695
3 C 6.0000 0 12.011 3.672010 -1.370747 -0.598642
4 C 6.0000 0 12.011 2.035095 0.371172 0.335385
5 C 6.0000 0 12.011 -0.724017 0.335221 0.159640
6 C 6.0000 0 12.011 -2.084287 -1.623023 -1.058604
7 C 6.0000 0 12.011 -4.722471 -1.565091 -1.172387
8 C 6.0000 0 12.011 -6.070624 0.446509 -0.074783
9 C 6.0000 0 12.011 -4.754402 2.402368 1.139352
10 C 6.0000 0 12.011 -2.110876 2.344076 1.253683
11 H 1.0000 0 1.008 9.089164 0.755140 0.946845
12 H 1.0000 0 1.008 3.035247 -3.058978 -1.631478
13 H 1.0000 0 1.008 2.855499 2.001902 1.341953
14 H 1.0000 0 1.008 -1.057682 -3.208958 -1.925803
15 H 1.0000 0 1.008 -5.746753 -3.103374 -2.126671
16 H 1.0000 0 1.008 -8.147968 0.483644 -0.169409
17 H 1.0000 0 1.008 -5.794204 3.983046 2.002918
18 H 1.0000 0 1.008 -1.076401 3.878454 2.206456
--------------------------------
INTERNAL COORDINATES (ANGSTROEM)
--------------------------------
O 0 0 0 0.000000000000 0.00000000 0.00000000
C 1 0 0 1.364614313439 0.00000000 0.00000000
O 2 1 0 1.221692879669 122.18921092 0.00000000
C 2 1 3 1.474882785720 113.62224836 180.00782659
C 4 2 1 1.358056803929 124.11170060 0.62963019
C 5 4 2 1.463141741010 127.19527901 179.76160535
C 6 5 4 1.416888449022 123.05136245 0.24345280
C 7 6 5 1.397700792940 120.73023628 179.99061469
C 8 7 6 1.406933581328 120.35036633 0.00000000
C 9 8 7 1.403262533908 119.69460567 0.00000000
C 10 9 8 1.400541325525 119.95394677 0.00000000
H 1 2 3 0.980690452151 104.75431808 0.21512168
H 4 2 1 1.100171675197 113.43389154 180.33168071
H 5 4 2 1.103118323799 117.10910799 359.75238236
H 7 6 5 1.100019200935 119.79468220 0.00000000
H 8 7 6 1.100653656624 119.69787570 180.00606022
H 9 8 7 1.100598547480 120.07868925 179.99766671
H 10 9 8 1.100571091370 120.16688225 179.99988993
H 11 10 9 1.101430045129 119.99749944 180.00475086
---------------------------
INTERNAL COORDINATES (A.U.)
---------------------------
O 0 0 0 0.000000000000 0.00000000 0.00000000
C 1 0 0 2.578747330829 0.00000000 0.00000000
O 2 1 0 2.308664962337 122.18921092 0.00000000
C 2 1 3 2.787124544646 113.62224836 180.00782659
C 4 2 1 2.566355433734 124.11170060 0.62963019
C 5 4 2 2.764937185617 127.19527901 179.76160535
C 6 5 4 2.677531130969 123.05136245 0.24345280
C 7 6 5 2.641271715821 120.73023628 179.99061469
C 8 7 6 2.658719157327 120.35036633 0.00000000
C 9 8 7 2.651781883078 119.69460567 0.00000000
C 10 9 8 2.646639544481 119.95394677 0.00000000
H 1 2 3 1.853236376718 104.75431808 0.21512168
H 4 2 1 2.079023166419 113.43389154 180.33168071
H 5 4 2 2.084591525291 117.10910799 359.75238236
H 7 6 5 2.078735031821 119.79468220 0.00000000
H 8 7 6 2.079933979318 119.69787570 180.00606022
H 9 8 7 2.079829838129 120.07868925 179.99766671
H 10 9 8 2.079777953600 120.16688225 179.99988993
H 11 10 9 2.081401140967 119.99749944 180.00475086
************************************************************
* 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 ... 19
Number of basis functions ... 194
Number of shells ... 90
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 ... 627
# of shells in Aux-J ... 205
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 = 90
=> 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 ... 4095
Shell pairs after pre-screening ... 3476
Total number of primitive shell pairs ... 15045
Primitive shell pairs kept ... 9017
la=0 lb=0: 1049 shell pairs
la=1 lb=0: 1271 shell pairs
la=1 lb=1: 403 shell pairs
la=2 lb=0: 436 shell pairs
la=2 lb=1: 268 shell pairs
la=2 lb=2: 49 shell pairs
Checking whether 4 symmetric matrices of dimension 194 fit in memory
:Max Core in MB = 4096.00
MB in use = 8.12
MB left = 4087.88
MB needed = 0.58
Data fit in memory = YES
Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.0 sec)
Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 525.801026656791 Eh
Diagonalization of the overlap matrix:
Smallest eigenvalue ... 3.169e-04
Time for diagonalization ... 0.003 sec
Threshold for overlap eigenvalues ... 1.000e-07
Number of eigenvalues below threshold ... 0
Time for construction of square roots ... 0.001 sec
Total time needed ... 0.005 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 ... 92037
Total number of batches ... 1448
Average number of points per batch ... 63
Average number of grid points per atom ... 4844
Grids setup in 0.4 sec
Initializing property integral containers ... done ( 0.0 sec)
SHARK setup successfully completed in 0.5 seconds
Maximum memory used throughout the entire STARTUP-calculation: 24.4 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 0.5 sec
Maximum memory used throughout the entire GUESS-calculation: 10.9 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 -497.2720053568186813 0.00e+00 1.39e-04 1.13e-03 6.95e-03 0.700 0.1
2 -497.2720440342286565 -3.87e-05 1.29e-04 1.09e-03 5.38e-03 0.700 0.1
***Turning on AO-DIIS***
3 -497.2720737707375065 -2.97e-05 9.78e-05 8.57e-04 3.92e-03 0.700 0.1
*** Initializing SOSCF ***
---------------------------------------S-O-S-C-F--------------------------------------
Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec)
--------------------------------------------------------------------------------------
4 -497.2720947581557311 -2.10e-05 2.37e-04 2.10e-03 2.78e-03 0.1
*** Restarting incremental Fock matrix formation ***
5 -497.2721436949241252 -4.89e-05 1.32e-05 1.43e-04 3.12e-05 0.1
6 -497.2721437056239893 -1.07e-08 1.15e-05 1.58e-04 4.01e-05 0.1
7 -497.2721437046100164 1.01e-09 8.65e-06 8.74e-05 3.22e-05 0.1
**** Energy Check signals convergence ****
*****************************************************
* SUCCESS *
* SCF CONVERGED AFTER 7 CYCLES *
*****************************************************
**** ENERGY FILE WAS UPDATED (orca.en.tmp) ****
----------------
TOTAL SCF ENERGY
----------------
Total Energy : -497.27214372620142 Eh -13531.46296 eV
Components:
Nuclear Repulsion : 525.80102665679055 Eh 14307.77333 eV
Electronic Energy : -1023.07317038299198 Eh -27839.23629 eV
One Electron Energy: -1717.23350551269164 Eh -46728.29931 eV
Two Electron Energy: 694.16033512969966 Eh 18889.06302 eV
Virial components:
Potential Energy : -989.68793551431463 Eh -26930.77786 eV
Kinetic Energy : 492.41579178811327 Eh 13399.31490 eV
Virial Ratio : 2.00986229933945
DFT components:
N(Alpha) : 39.000010716694 electrons
N(Beta) : 39.000010716694 electrons
N(Total) : 78.000021433388 electrons
E(X) : -65.610258538010 Eh
E(C) : -2.606374636131 Eh
E(XC) : -68.216633174141 Eh
---------------
SCF CONVERGENCE
---------------
Last Energy change ... -1.0140e-09 Tolerance : 1.0000e-08
Last MAX-Density change ... 8.7353e-05 Tolerance : 1.0000e-07
Last RMS-Density change ... 8.6522e-06 Tolerance : 5.0000e-09
Last DIIS Error ... 2.7827e-03 Tolerance : 5.0000e-07
Last Orbital Gradient ... 3.2168e-05 Tolerance : 1.0000e-05
Last Orbital Rotation ... 8.1434e-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: 11.4 MB
-------------------------------------------------------------------------------
DFT DISPERSION CORRECTION
DFTD4 V3.4.0
-------------------------------------------------------------------------------
------------------------- ----------------
Dispersion correction -0.019724144
------------------------- ----------------
------------------------- --------------------
FINAL SINGLE POINT ENERGY -497.291867870373
------------------------- --------------------
************************************************************
* 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 : 0.000236039 0.000119861 0.000085066
2 C : 0.000275995 -0.000050438 -0.000014858
3 O : 0.000213585 -0.000145321 -0.000075660
4 C : 0.000278574 -0.000129424 -0.000060345
5 C : 0.000189595 0.000075754 0.000055835
6 C : -0.000024411 0.000049391 0.000027941
7 C : -0.000137853 -0.000226522 -0.000139412
8 C : -0.000290030 -0.000209505 -0.000138290
9 C : -0.000331905 0.000010508 -0.000012444
10 C : -0.000258883 0.000229406 0.000119278
11 C : -0.000081458 0.000285318 0.000162049
12 H : 0.000054900 0.000003938 0.000005239
13 H : 0.000070562 -0.000077133 -0.000041635
14 H : 0.000068685 0.000054524 0.000036180
15 H : -0.000025203 -0.000113726 -0.000067538
16 H : -0.000069108 -0.000081540 -0.000051411
17 H : -0.000108953 0.000002332 -0.000004748
18 H : -0.000064835 0.000084269 0.000045494
19 H : 0.000004703 0.000118309 0.000069259
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 ... 0.0010352897
RMS gradient ... 0.0001371275
MAX gradient ... 0.0003319046
------------------
CARTESIAN GRADIENT
------------------
1 O : -0.000119452 -0.000196106 -0.000006274
2 C : 0.000173174 0.000006453 -0.000144595
3 O : -0.000136456 0.000108896 0.000079976
4 C : 0.000118618 0.000177127 0.000275909
5 C : 0.000053186 -0.000108571 -0.000172311
6 C : -0.000082154 0.000010741 -0.000030457
7 C : 0.000099528 0.000050338 0.000042008
8 C : 0.000017437 0.000043466 0.000025697
9 C : -0.000068904 0.000070746 0.000038529
10 C : 0.000053253 -0.000083482 -0.000048279
11 C : -0.000008283 -0.000064486 -0.000042470
12 H : -0.000041950 0.000019285 -0.000050373
13 H : -0.000055466 0.000022927 0.000021323
14 H : 0.000033295 -0.000023787 0.000044982
15 H : -0.000047634 -0.000028345 -0.000025085
16 H : 0.000009983 -0.000016229 -0.000007699
17 H : -0.000007682 -0.000032395 -0.000021180
18 H : 0.000019653 0.000024367 0.000012604
19 H : -0.000010145 0.000019056 0.000007696
Difference to translation invariance:
: -0.0000000000 0.0000000000 -0.0000000000
Difference to rotation invariance:
: -0.0000404657 -0.0000749275 -0.0000411586
Norm of the Cartesian gradient ... 0.0006168300
RMS gradient ... 0.0000817011
MAX gradient ... 0.0002759087
-------
TIMINGS
-------
Total SCF gradient time .... 0.554 sec
Densities .... 0.000 sec ( 0.1%)
One electron gradient .... 0.023 sec ( 4.1%)
RI-J Coulomb gradient .... 0.141 sec ( 25.4%)
XC gradient .... 0.363 sec ( 65.6%)
Maximum memory used throughout the entire SCFGRAD-calculation: 30.7 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 .... 19
Number of internal coordinates .... 85
Current Energy .... -497.291867870 Eh
Current gradient norm .... 0.000616830 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 .... 0.999958837
Lowest eigenvalues of augmented Hessian:
-0.000001558 0.009781445 0.016177503 0.021449398 0.025155562
Length of the computed step .... 0.009073642
The final length of the internal step .... 0.009073642
Converting the step to Cartesian space:
Initial RMS(Int)= 0.0009841746
Transforming coordinates:
Iter 0: RMS(Cart)= 0.0016860733 RMS(Int)= 0.9637936284
done
Storing new coordinates .... done
The predicted energy change is .... -0.000000779
Previously predicted energy change .... -0.000006840
Actually observed energy change .... -0.000008048
Ratio of predicted to observed change .... 1.176550632
New trust radius .... 0.700000000
.--------------------.
----------------------|Geometry convergence|-------------------------
Item value Tolerance Converged
---------------------------------------------------------------------
Energy change -0.0000080479 0.0000050000 NO
RMS gradient 0.0000556285 0.0001000000 YES
MAX gradient 0.0002213370 0.0003000000 YES
RMS step 0.0009841746 0.0020000000 YES
MAX step 0.0050826679 0.0040000000 NO
-------------------------------------------------------------------------
........................................................
Max(Bonds) 0.0002 Max(Angles) 0.05
Max(Dihed) 0.29 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) 1.3646 -0.000221 0.0002 1.3649
2. B(O 2,C 1) 1.2217 -0.000190 0.0001 1.2218
3. B(C 3,C 1) 1.4749 -0.000138 -0.0000 1.4749
4. B(C 4,C 3) 1.3581 -0.000197 0.0001 1.3581
5. B(C 5,C 4) 1.4631 0.000028 0.0000 1.4632
6. B(C 6,C 5) 1.4169 -0.000055 0.0000 1.4169
7. B(C 7,C 6) 1.3977 0.000011 -0.0000 1.3977
8. B(C 8,C 7) 1.4069 0.000002 -0.0000 1.4069
9. B(C 9,C 8) 1.4033 -0.000035 0.0000 1.4033
10. B(C 10,C 9) 1.4005 -0.000035 0.0000 1.4005
11. B(C 10,C 5) 1.4156 -0.000062 0.0000 1.4156
12. B(H 11,O 0) 0.9807 -0.000043 0.0001 0.9808
13. B(H 12,C 3) 1.1002 -0.000012 0.0000 1.1002
14. B(H 13,C 4) 1.1031 0.000016 -0.0000 1.1031
15. B(H 14,C 6) 1.1000 0.000009 -0.0000 1.1000
16. B(H 15,C 7) 1.1007 0.000011 -0.0000 1.1006
17. B(H 16,C 8) 1.1006 0.000008 0.0000 1.1006
18. B(H 17,C 9) 1.1006 0.000014 -0.0000 1.1006
19. B(H 18,C 10) 1.1014 0.000013 -0.0000 1.1014
20. A(C 1,O 0,H 11) 104.75 -0.000022 -0.05 104.70
21. A(O 0,C 1,O 2) 122.19 0.000089 -0.03 122.16
22. A(O 0,C 1,C 3) 113.62 -0.000135 0.04 113.66
23. A(O 2,C 1,C 3) 124.19 0.000047 -0.00 124.18
24. A(C 1,C 3,H 12) 113.43 0.000009 -0.01 113.42
25. A(C 4,C 3,H 12) 122.45 -0.000119 0.04 122.49
26. A(C 1,C 3,C 4) 124.11 0.000110 -0.03 124.09
27. A(C 3,C 4,C 5) 127.20 -0.000024 0.00 127.20
28. A(C 3,C 4,H 13) 117.11 -0.000021 0.01 117.12
29. A(C 5,C 4,H 13) 115.70 0.000045 -0.02 115.68
30. A(C 4,C 5,C 10) 118.79 0.000005 0.00 118.79
31. A(C 4,C 5,C 6) 123.05 0.000015 -0.01 123.04
32. A(C 6,C 5,C 10) 118.16 -0.000021 0.01 118.17
33. A(C 5,C 6,C 7) 120.73 -0.000009 0.00 120.73
34. A(C 7,C 6,H 14) 119.48 -0.000058 0.03 119.50
35. A(C 5,C 6,H 14) 119.79 0.000067 -0.03 119.77
36. A(C 8,C 7,H 15) 119.95 -0.000003 -0.00 119.95
37. A(C 6,C 7,H 15) 119.70 -0.000039 0.01 119.71
38. A(C 6,C 7,C 8) 120.35 0.000042 -0.01 120.34
39. A(C 9,C 8,H 16) 120.23 0.000077 -0.02 120.20
40. A(C 7,C 8,H 16) 120.08 -0.000003 0.01 120.09
41. A(C 7,C 8,C 9) 119.69 -0.000075 0.02 119.71
42. A(C 10,C 9,H 17) 119.88 -0.000048 0.01 119.89
43. A(C 8,C 9,H 17) 120.17 0.000015 -0.01 120.16
44. A(C 8,C 9,C 10) 119.95 0.000033 -0.01 119.95
45. A(C 9,C 10,H 18) 120.00 -0.000035 0.01 120.01
46. A(C 5,C 10,H 18) 118.89 0.000005 -0.01 118.88
47. A(C 5,C 10,C 9) 121.11 0.000030 -0.01 121.11
48. D(C 3,C 1,O 0,H 11) -179.78 0.000036 -0.09 -179.87
49. D(O 2,C 1,O 0,H 11) 0.22 0.000058 -0.11 0.11
50. D(C 4,C 3,C 1,O 2) -179.36 0.000039 -0.28 -179.64
51. D(C 4,C 3,C 1,O 0) 0.63 0.000061 -0.29 0.34
52. D(H 12,C 3,C 1,O 0) -179.67 0.000009 -0.16 -179.83
53. D(H 12,C 3,C 1,O 2) 0.34 -0.000013 -0.14 0.20
54. D(C 5,C 4,C 3,C 1) 179.76 -0.000061 0.12 179.88
55. D(H 13,C 4,C 3,C 1) -0.25 -0.000069 0.13 -0.12
56. D(H 13,C 4,C 3,H 12) -179.92 -0.000013 -0.01 -179.94
57. D(C 5,C 4,C 3,H 12) 0.09 -0.000005 -0.02 0.06
58. D(C 10,C 5,C 4,H 13) 0.24 0.000005 -0.01 0.23
59. D(C 6,C 5,C 4,H 13) -179.75 0.000005 -0.01 -179.76
60. D(C 6,C 5,C 4,C 3) 0.24 -0.000003 -0.00 0.24
61. D(C 10,C 5,C 4,C 3) -179.76 -0.000003 0.00 -179.76
62. D(C 7,C 6,C 5,C 4) 179.99 -0.000002 0.01 180.00
63. D(H 14,C 6,C 5,C 10) -179.99 -0.000003 0.01 -179.98
64. D(H 14,C 6,C 5,C 4) 0.00 -0.000003 0.01 0.01
65. D(C 7,C 6,C 5,C 10) -0.00 -0.000002 0.00 0.00
66. D(H 15,C 7,C 6,H 14) -0.00 0.000002 -0.00 -0.01
67. D(H 15,C 7,C 6,C 5) -179.99 0.000000 -0.00 -179.99
68. D(C 8,C 7,C 6,H 14) 180.00 0.000002 -0.00 179.99
69. D(C 8,C 7,C 6,C 5) 0.01 0.000001 -0.00 0.00
70. D(H 16,C 8,C 7,H 15) -0.00 -0.000000 0.00 -0.00
71. D(H 16,C 8,C 7,C 6) 180.00 -0.000000 0.00 180.00
72. D(C 9,C 8,C 7,H 15) 180.00 0.000001 -0.00 180.00
73. D(C 9,C 8,C 7,C 6) -0.00 0.000001 -0.00 -0.00
74. D(H 17,C 9,C 8,H 16) 0.00 0.000000 -0.00 0.00
75. D(H 17,C 9,C 8,C 7) 180.00 -0.000001 0.00 180.00
76. D(C 10,C 9,C 8,H 16) 179.99 -0.000000 -0.00 179.99
77. D(C 10,C 9,C 8,C 7) -0.01 -0.000001 0.00 -0.01
78. D(C 9,C 10,C 5,C 4) 180.00 0.000001 -0.00 179.99
79. D(H 18,C 10,C 9,H 17) -0.00 0.000000 -0.00 -0.00
80. D(H 18,C 10,C 9,C 8) -180.00 0.000000 -0.00 -180.00
81. D(C 5,C 10,C 9,H 17) -180.00 -0.000000 0.00 -179.99
82. D(C 5,C 10,C 9,C 8) 0.01 0.000000 0.00 0.02
83. D(H 18,C 10,C 5,C 6) -180.00 0.000001 -0.00 -180.00
84. D(H 18,C 10,C 5,C 4) 0.01 0.000001 -0.00 0.00
85. D(C 9,C 10,C 5,C 6) -0.01 0.000001 -0.00 -0.01
----------------------------------------------------------------------------
Geometry step timings:
Preparation and reading OPT file: 0.000 s ( 2.882 %)
Internal coordinates : 0.000 s ( 2.427 %)
B/P matrices and projection : 0.001 s (38.827 %)
Hessian update/contruction : 0.000 s (11.223 %)
Making the step : 0.001 s (27.048 %)
Converting the step to Cartesian: 0.000 s ( 2.275 %)
Storing new data : 0.000 s ( 1.011 %)
Checking convergence : 0.000 s ( 1.416 %)
Final printing : 0.000 s (12.791 %)
Total time : 0.002 s
Time for energy+gradient : 4.457 s
Time for complete geometry iter : 5.090 s
*************************************************************
* GEOMETRY OPTIMIZATION CYCLE 9 *
*************************************************************
---------------------------------
CARTESIAN COORDINATES (ANGSTROEM)
---------------------------------
O 3.831785 0.469799 0.493761
C 3.409376 -0.635330 -0.186757
O 4.190604 -1.460034 -0.636670
C 1.943094 -0.724903 -0.318137
C 1.076847 0.196649 0.176703
C -0.383278 0.177552 0.084177
C -1.103086 -0.858634 -0.560656
C -2.499166 -0.828225 -0.620617
C -3.212399 0.236080 -0.039254
C -2.515999 1.271055 0.603491
C -1.117082 1.240379 0.663694
H 4.809950 0.398870 0.501084
H 1.606805 -1.618581 -0.864625
H 1.510808 1.059659 0.709362
H -0.559336 -1.697466 -1.019715
H -3.041346 -1.642076 -1.125685
H -4.311699 0.255891 -0.088910
H -3.066438 2.107188 1.060785
H -0.569439 2.052125 1.167971
----------------------------
CARTESIAN COORDINATES (A.U.)
----------------------------
NO LB ZA FRAG MASS X Y Z
0 O 8.0000 0 15.999 7.241025 0.887792 0.933072
1 C 6.0000 0 12.011 6.442788 -1.200599 -0.352919
2 O 8.0000 0 15.999 7.919093 -2.759065 -1.203133
3 C 6.0000 0 12.011 3.671916 -1.369867 -0.601192
4 C 6.0000 0 12.011 2.034946 0.371612 0.333921
5 C 6.0000 0 12.011 -0.724291 0.335525 0.159072
6 C 6.0000 0 12.011 -2.084531 -1.622584 -1.059486
7 C 6.0000 0 12.011 -4.722739 -1.565118 -1.172797
8 C 6.0000 0 12.011 -6.070554 0.446126 -0.074180
9 C 6.0000 0 12.011 -4.754549 2.401946 1.140432
10 C 6.0000 0 12.011 -2.110979 2.343976 1.254201
11 H 1.0000 0 1.008 9.089488 0.753755 0.946912
12 H 1.0000 0 1.008 3.036422 -3.058675 -1.633904
13 H 1.0000 0 1.008 2.855013 2.002466 1.340500
14 H 1.0000 0 1.008 -1.056991 -3.207746 -1.926983
15 H 1.0000 0 1.008 -5.747312 -3.103073 -2.127236
16 H 1.0000 0 1.008 -8.147930 0.483565 -0.168016
17 H 1.0000 0 1.008 -5.794728 3.982008 2.004592
18 H 1.0000 0 1.008 -1.076085 3.877955 2.207145
--------------------------------
INTERNAL COORDINATES (ANGSTROEM)
--------------------------------
O 0 0 0 0.000000000000 0.00000000 0.00000000
C 1 0 0 1.364860287886 0.00000000 0.00000000
O 2 1 0 1.221832982059 122.15699070 0.00000000
C 2 1 3 1.474878482140 113.65787213 180.02074980
C 4 2 1 1.358126768707 124.08633675 0.34001533
C 5 4 2 1.463178766060 127.19990918 179.87812524
C 6 5 4 1.416903797910 123.04365782 0.24256697
C 7 6 5 1.397697274613 120.73310396 179.99573554
C 8 7 6 1.406921448824 120.33735881 0.00000000
C 9 8 7 1.403305849848 119.70994512 0.00000000
C 10 9 8 1.400548128931 119.94794686 0.00000000
H 1 2 3 0.980760281304 104.70454437 0.10923512
H 4 2 1 1.100181797092 113.41983891 180.17247556
H 5 4 2 1.103102314933 117.12133007 359.88096731
H 7 6 5 1.100017764689 119.76669099 0.00000000
H 8 7 6 1.100639002607 119.71153022 180.00586429
H 9 8 7 1.100599300499 120.08745300 179.99849124
H 10 9 8 1.100553779879 120.16154124 180.00082141
H 11 10 9 1.101425905890 120.01134211 180.00421131
---------------------------
INTERNAL COORDINATES (A.U.)
---------------------------
O 0 0 0 0.000000000000 0.00000000 0.00000000
C 1 0 0 2.579212155169 0.00000000 0.00000000
O 2 1 0 2.308929717483 122.15699070 0.00000000
C 2 1 3 2.787116412058 113.65787213 180.02074980
C 4 2 1 2.566487648004 124.08633675 0.34001533
C 5 4 2 2.765007152822 127.19990918 179.87812524
C 6 5 4 2.677560136162 123.04365782 0.24256697
C 7 6 5 2.641265067147 120.73310396 179.99573554
C 8 7 6 2.658696230218 120.33735881 0.00000000
C 9 8 7 2.651863738342 119.70994512 0.00000000
C 10 9 8 2.646652401056 119.94794686 0.00000000
H 1 2 3 1.853368334693 104.70454437 0.10923512
H 4 2 1 2.079042294029 113.41983891 180.17247556
H 5 4 2 2.084561272918 117.12133007 359.88096731
H 7 6 5 2.078732317711 119.76669099 0.00000000
H 8 7 6 2.079906287240 119.71153022 180.00586429
H 9 8 7 2.079831261129 120.08745300 179.99849124
H 10 9 8 2.079745239623 120.16154124 180.00082141
H 11 10 9 2.081393318938 120.01134211 180.00421131
************************************************************
* 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 ... 19
Number of basis functions ... 194
Number of shells ... 90
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 ... 627
# of shells in Aux-J ... 205
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 = 90
=> 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 ... 4095
Shell pairs after pre-screening ... 3476
Total number of primitive shell pairs ... 15045
Primitive shell pairs kept ... 9016
la=0 lb=0: 1049 shell pairs
la=1 lb=0: 1271 shell pairs
la=1 lb=1: 403 shell pairs
la=2 lb=0: 436 shell pairs
la=2 lb=1: 268 shell pairs
la=2 lb=2: 49 shell pairs
Checking whether 4 symmetric matrices of dimension 194 fit in memory
:Max Core in MB = 4096.00
MB in use = 8.12
MB left = 4087.88
MB needed = 0.58
Data fit in memory = YES
Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.0 sec)
Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 525.786270299479 Eh
Diagonalization of the overlap matrix:
Smallest eigenvalue ... 3.170e-04
Time for diagonalization ... 0.004 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 ... 0.006 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 ... 92038
Total number of batches ... 1447
Average number of points per batch ... 63
Average number of grid points per atom ... 4844
Grids setup in 0.4 sec
Initializing property integral containers ... done ( 0.0 sec)
SHARK setup successfully completed in 0.5 seconds
Maximum memory used throughout the entire STARTUP-calculation: 24.4 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: 10.9 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 -497.2721296373673567 0.00e+00 1.75e-04 1.55e-03 1.75e-04 0.1
*** Restarting incremental Fock matrix formation ***
2 -497.2721440923360205 -1.45e-05 6.04e-05 5.11e-04 1.57e-04 0.2
3 -497.2721451472052649 -1.05e-06 2.52e-05 2.21e-04 4.08e-05 0.1
4 -497.2721449545058476 1.93e-07 1.92e-05 2.11e-04 1.13e-04 0.1
5 -497.2721451891119386 -2.35e-07 1.02e-05 1.42e-04 2.76e-05 0.1
6 -497.2721451642590864 2.49e-08 6.92e-06 8.75e-05 5.27e-05 0.1
7 -497.2721452016147623 -3.74e-08 2.87e-06 3.20e-05 6.52e-06 0.1
8 -497.2721451988816170 2.73e-09 1.84e-06 1.99e-05 9.06e-06 0.1
**** Energy Check signals convergence ****
*****************************************************
* SUCCESS *
* SCF CONVERGED AFTER 8 CYCLES *
*****************************************************
**** ENERGY FILE WAS UPDATED (orca.en.tmp) ****
----------------
TOTAL SCF ENERGY
----------------
Total Energy : -497.27214519868176 Eh -13531.46300 eV
Components:
Nuclear Repulsion : 525.78627029947950 Eh 14307.37179 eV
Electronic Energy : -1023.05841549816125 Eh -27838.83478 eV
One Electron Energy: -1717.20419027081562 Eh -46727.50160 eV
Two Electron Energy: 694.14577477265436 Eh 18888.66681 eV
Virial components:
Potential Energy : -989.68684610574792 Eh -26930.74822 eV
Kinetic Energy : 492.41470090706622 Eh 13399.28522 eV
Virial Ratio : 2.00986453954902
DFT components:
N(Alpha) : 39.000010659472 electrons
N(Beta) : 39.000010659472 electrons
N(Total) : 78.000021318945 electrons
E(X) : -65.609974121259 Eh
E(C) : -2.606352490812 Eh
E(XC) : -68.216326612072 Eh
---------------
SCF CONVERGENCE
---------------
Last Energy change ... -2.7331e-09 Tolerance : 1.0000e-08
Last MAX-Density change ... 1.9914e-05 Tolerance : 1.0000e-07
Last RMS-Density change ... 1.8373e-06 Tolerance : 5.0000e-09
Last DIIS Error ... 2.1490e-03 Tolerance : 5.0000e-07
Last Orbital Gradient ... 9.0636e-06 Tolerance : 1.0000e-05
Last Orbital Rotation ... 1.1616e-05 Tolerance : 1.0000e-05
Total SCF time: 0 days 0 hours 0 min 1 sec
Finished LeanSCF after 1.5 sec
Maximum memory used throughout the entire LEANSCF-calculation: 11.5 MB
-------------------------------------------------------------------------------
DFT DISPERSION CORRECTION
DFTD4 V3.4.0
-------------------------------------------------------------------------------
------------------------- ----------------
Dispersion correction -0.019723783
------------------------- ----------------
------------------------- --------------------
FINAL SINGLE POINT ENERGY -497.291868981435
------------------------- --------------------
************************************************************
* 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 ( 0.5 sec)
Dispersion correction ... done ( 0.0 sec)
-------------------
DISPERSION GRADIENT
-------------------
1 O : 0.000236139 0.000120145 0.000084681
2 C : 0.000276001 -0.000050469 -0.000014727
3 O : 0.000213576 -0.000145595 -0.000075060
4 C : 0.000278533 -0.000129358 -0.000060639
5 C : 0.000189568 0.000075819 0.000055567
6 C : -0.000024432 0.000049420 0.000027907
7 C : -0.000137867 -0.000226475 -0.000139477
8 C : -0.000290036 -0.000209529 -0.000138309
9 C : -0.000331883 0.000010459 -0.000012371
10 C : -0.000258886 0.000229342 0.000119422
11 C : -0.000081427 0.000285271 0.000162172
12 H : 0.000054813 0.000003890 0.000005265
13 H : 0.000070581 -0.000077126 -0.000041695
14 H : 0.000068681 0.000054561 0.000036120
15 H : -0.000025170 -0.000113677 -0.000067557
16 H : -0.000069109 -0.000081531 -0.000051418
17 H : -0.000108953 0.000002330 -0.000004717
18 H : -0.000064839 0.000084241 0.000045535
19 H : 0.000004709 0.000118282 0.000069302
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 ... 0.0010352922
RMS gradient ... 0.0001371278
MAX gradient ... 0.0003318826
------------------
CARTESIAN GRADIENT
------------------
1 O : -0.000054258 -0.000008608 0.000046014
2 C : -0.000056264 -0.000010501 -0.000045697
3 O : 0.000009550 0.000027376 0.000008088
4 C : 0.000058369 0.000096314 0.000128782
5 C : 0.000109016 -0.000072405 -0.000094513
6 C : -0.000088096 0.000006673 -0.000014313
7 C : 0.000050361 0.000038099 0.000028032
8 C : -0.000002937 0.000014856 0.000008216
9 C : -0.000027028 0.000017629 0.000008239
10 C : 0.000022831 -0.000032416 -0.000020603
11 C : -0.000019354 -0.000036697 -0.000024950
12 H : 0.000008782 -0.000034624 -0.000053311
13 H : -0.000019085 -0.000000938 0.000007133
14 H : -0.000003675 -0.000003541 0.000027983
15 H : -0.000008077 -0.000008800 -0.000009080
16 H : 0.000003249 -0.000007042 -0.000002651
17 H : -0.000003374 -0.000007691 -0.000005989
18 H : 0.000015057 0.000013999 0.000005627
19 H : 0.000004934 0.000008315 0.000002993
Difference to translation invariance:
: -0.0000000000 -0.0000000000 0.0000000000
Difference to rotation invariance:
: -0.0000263418 -0.0000681299 -0.0000372688
Norm of the Cartesian gradient ... 0.0003025923
RMS gradient ... 0.0000400793
MAX gradient ... 0.0001287817
-------
TIMINGS
-------
Total SCF gradient time .... 0.665 sec
Densities .... 0.000 sec ( 0.1%)
One electron gradient .... 0.025 sec ( 3.7%)
RI-J Coulomb gradient .... 0.130 sec ( 19.5%)
XC gradient .... 0.472 sec ( 70.9%)
Maximum memory used throughout the entire SCFGRAD-calculation: 30.7 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 .... 19
Number of internal coordinates .... 85
Current Energy .... -497.291868981 Eh
Current gradient norm .... 0.000302592 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 .... 0.999970002
Lowest eigenvalues of augmented Hessian:
-0.000000637 0.006892553 0.016203307 0.020696840 0.025160047
Length of the computed step .... 0.007745856
The final length of the internal step .... 0.007745856
Converting the step to Cartesian space:
Initial RMS(Int)= 0.0008401560
Transforming coordinates:
Iter 0: RMS(Cart)= 0.0015960100 RMS(Int)= 0.6815028390
done
Storing new coordinates .... done
The predicted energy change is .... -0.000000319
Previously predicted energy change .... -0.000000779
Actually observed energy change .... -0.000001111
Ratio of predicted to observed change .... 1.426373599
New trust radius .... 0.700000000
.--------------------.
----------------------|Geometry convergence|-------------------------
Item value Tolerance Converged
---------------------------------------------------------------------
Energy change -0.0000011111 0.0000050000 YES
RMS gradient 0.0000271522 0.0001000000 YES
MAX gradient 0.0001135908 0.0003000000 YES
RMS step 0.0008401560 0.0020000000 YES
MAX step 0.0043355512 0.0040000000 NO
-------------------------------------------------------------------------
........................................................
Max(Bonds) 0.0001 Max(Angles) 0.03
Max(Dihed) 0.25 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 -0.000053 0.0001 1.3650
2. B(O 2,C 1) 1.2218 -0.000015 0.0000 1.2219
3. B(C 3,C 1) 1.4749 -0.000097 0.0001 1.4750
4. B(C 4,C 3) 1.3581 -0.000114 0.0001 1.3582
5. B(C 5,C 4) 1.4632 0.000054 -0.0001 1.4631
6. B(C 6,C 5) 1.4169 -0.000045 0.0000 1.4170
7. B(C 7,C 6) 1.3977 0.000016 -0.0000 1.3977
8. B(C 8,C 7) 1.4069 0.000001 -0.0000 1.4069
9. B(C 9,C 8) 1.4033 -0.000008 0.0000 1.4033
10. B(C 10,C 9) 1.4005 -0.000023 0.0000 1.4006
11. B(C 10,C 5) 1.4156 -0.000040 0.0000 1.4156
12. B(H 11,O 0) 0.9808 0.000011 -0.0000 0.9807
13. B(H 12,C 3) 1.1002 0.000003 -0.0000 1.1002
14. B(H 13,C 4) 1.1031 0.000009 -0.0000 1.1031
15. B(H 14,C 6) 1.1000 0.000006 -0.0000 1.1000
16. B(H 15,C 7) 1.1006 0.000005 -0.0000 1.1006
17. B(H 16,C 8) 1.1006 0.000003 0.0000 1.1006
18. B(H 17,C 9) 1.1006 0.000005 -0.0000 1.1005
19. B(H 18,C 10) 1.1014 0.000010 -0.0000 1.1014
20. A(C 1,O 0,H 11) 104.70 -0.000105 -0.00 104.70
21. A(O 0,C 1,O 2) 122.16 -0.000028 -0.01 122.15
22. A(O 0,C 1,C 3) 113.66 -0.000000 0.01 113.67
23. A(O 2,C 1,C 3) 124.19 0.000029 -0.00 124.18
24. A(C 1,C 3,H 12) 113.42 -0.000011 -0.00 113.42
25. A(C 4,C 3,H 12) 122.49 -0.000050 0.03 122.52
26. A(C 1,C 3,C 4) 124.09 0.000061 -0.02 124.06
27. A(C 3,C 4,C 5) 127.20 -0.000021 0.01 127.21
28. A(C 3,C 4,H 13) 117.12 0.000017 0.00 117.12
29. A(C 5,C 4,H 13) 115.68 0.000004 -0.01 115.67
30. A(C 4,C 5,C 10) 118.79 0.000010 -0.00 118.79
31. A(C 4,C 5,C 6) 123.04 -0.000004 -0.00 123.04
32. A(C 6,C 5,C 10) 118.17 -0.000005 0.00 118.17
33. A(C 5,C 6,C 7) 120.73 0.000001 0.00 120.73
34. A(C 7,C 6,H 14) 119.50 -0.000014 0.01 119.51
35. A(C 5,C 6,H 14) 119.77 0.000013 -0.01 119.75
36. A(C 8,C 7,H 15) 119.95 0.000002 -0.00 119.95
37. A(C 6,C 7,H 15) 119.71 -0.000011 0.01 119.72
38. A(C 6,C 7,C 8) 120.34 0.000009 -0.01 120.33
39. A(C 9,C 8,H 16) 120.20 0.000027 -0.01 120.19
40. A(C 7,C 8,H 16) 120.09 0.000007 0.00 120.09
41. A(C 7,C 8,C 9) 119.71 -0.000033 0.01 119.72
42. A(C 10,C 9,H 17) 119.89 -0.000027 0.01 119.90
43. A(C 8,C 9,H 17) 120.16 0.000015 -0.01 120.16
44. A(C 8,C 9,C 10) 119.95 0.000012 -0.00 119.94
45. A(C 9,C 10,H 18) 120.01 -0.000008 0.01 120.02
46. A(C 5,C 10,H 18) 118.88 -0.000008 -0.00 118.88
47. A(C 5,C 10,C 9) 121.11 0.000016 -0.00 121.10
48. D(C 3,C 1,O 0,H 11) -179.87 0.000030 -0.10 -179.97
49. D(O 2,C 1,O 0,H 11) 0.11 0.000023 -0.09 0.02
50. D(C 4,C 3,C 1,O 2) -179.64 0.000034 -0.25 -179.89
51. D(C 4,C 3,C 1,O 0) 0.34 0.000026 -0.24 0.10
52. D(H 12,C 3,C 1,O 0) -179.83 -0.000002 -0.12 -179.95
53. D(H 12,C 3,C 1,O 2) 0.19 0.000006 -0.13 0.06
54. D(C 5,C 4,C 3,C 1) 179.88 -0.000033 0.11 179.99
55. D(H 13,C 4,C 3,C 1) -0.12 -0.000035 0.11 -0.00
56. D(H 13,C 4,C 3,H 12) -179.94 -0.000005 -0.01 -179.95
57. D(C 5,C 4,C 3,H 12) 0.06 -0.000003 -0.02 0.04
58. D(C 10,C 5,C 4,H 13) 0.23 0.000005 -0.03 0.21
59. D(C 6,C 5,C 4,H 13) -179.76 0.000003 -0.02 -179.78
60. D(C 6,C 5,C 4,C 3) 0.24 0.000001 -0.01 0.23
61. D(C 10,C 5,C 4,C 3) -179.76 0.000003 -0.02 -179.78
62. D(C 7,C 6,C 5,C 4) 180.00 0.000000 0.00 180.00
63. D(H 14,C 6,C 5,C 10) -179.98 -0.000002 0.01 -179.98
64. D(H 14,C 6,C 5,C 4) 0.01 -0.000001 0.00 0.01
65. D(C 7,C 6,C 5,C 10) 0.00 -0.000002 0.01 0.01
66. D(H 15,C 7,C 6,H 14) -0.01 0.000002 -0.01 -0.01
67. D(H 15,C 7,C 6,C 5) -179.99 0.000001 -0.00 -180.00
68. D(C 8,C 7,C 6,H 14) 179.99 0.000002 -0.01 179.98
69. D(C 8,C 7,C 6,C 5) 0.00 0.000001 -0.00 -0.00
70. D(H 16,C 8,C 7,H 15) -0.00 -0.000000 0.00 -0.00
71. D(H 16,C 8,C 7,C 6) 180.00 -0.000001 0.00 180.00
72. D(C 9,C 8,C 7,H 15) 180.00 0.000000 -0.00 180.00
73. D(C 9,C 8,C 7,C 6) -0.00 -0.000000 0.00 -0.00
74. D(H 17,C 9,C 8,H 16) 0.00 -0.000000 0.00 0.00
75. D(H 17,C 9,C 8,C 7) -180.00 -0.000001 0.00 -180.00
76. D(C 10,C 9,C 8,H 16) 179.99 -0.000001 0.00 179.99
77. D(C 10,C 9,C 8,C 7) -0.01 -0.000001 0.00 -0.00
78. D(C 9,C 10,C 5,C 4) 179.99 -0.000001 0.00 180.00
79. D(H 18,C 10,C 9,H 17) -0.00 -0.000000 0.00 -0.00
80. D(H 18,C 10,C 9,C 8) -180.00 -0.000000 0.00 -180.00
81. D(C 5,C 10,C 9,H 17) -179.99 0.000001 -0.00 -180.00
82. D(C 5,C 10,C 9,C 8) 0.02 0.000001 -0.00 0.01
83. D(H 18,C 10,C 5,C 6) 180.00 0.000001 -0.00 179.99
84. D(H 18,C 10,C 5,C 4) 0.00 -0.000000 -0.00 0.00
85. D(C 9,C 10,C 5,C 6) -0.01 0.000000 -0.00 -0.01
----------------------------------------------------------------------------
Geometry step timings:
Preparation and reading OPT file: 0.000 s ( 0.871 %)
Internal coordinates : 0.000 s ( 0.920 %)
B/P matrices and projection : 0.001 s (35.866 %)
Hessian update/contruction : 0.000 s (11.762 %)
Making the step : 0.001 s (30.881 %)
Converting the step to Cartesian: 0.000 s ( 2.517 %)
Storing new data : 0.000 s ( 1.162 %)
Checking convergence : 0.000 s ( 1.355 %)
Final printing : 0.000 s (14.666 %)
Total time : 0.002 s
Time for energy+gradient : 4.605 s
Time for complete geometry iter : 5.126 s
*************************************************************
* GEOMETRY OPTIMIZATION CYCLE 10 *
*************************************************************
---------------------------------
CARTESIAN COORDINATES (ANGSTROEM)
---------------------------------
O 3.831727 0.471382 0.491721
C 3.409336 -0.635482 -0.186232
O 4.190664 -1.462133 -0.632505
C 1.943102 -0.724602 -0.319468
C 1.076800 0.196896 0.175678
C -0.383302 0.177715 0.083659
C -1.103222 -0.858421 -0.561241
C -2.499306 -0.828171 -0.620783
C -3.212335 0.235918 -0.038795
C -2.515951 1.270829 0.604127
C -1.116983 1.240334 0.663830
H 4.809739 0.398877 0.501966
H 1.607262 -1.618617 -0.865668
H 1.510769 1.060013 0.708119
H -0.559280 -1.696975 -1.020567
H -3.041667 -1.641854 -1.125901
H -4.311657 0.255766 -0.087980
H -3.066519 2.106621 1.061855
H -0.569176 2.051902 1.168186
----------------------------
CARTESIAN COORDINATES (A.U.)
----------------------------
NO LB ZA FRAG MASS X Y Z
0 O 8.0000 0 15.999 7.240915 0.890783 0.929217
1 C 6.0000 0 12.011 6.442711 -1.200886 -0.351927
2 O 8.0000 0 15.999 7.919207 -2.763031 -1.195261
3 C 6.0000 0 12.011 3.671932 -1.369299 -0.603707
4 C 6.0000 0 12.011 2.034858 0.372080 0.331983
5 C 6.0000 0 12.011 -0.724335 0.335832 0.158093
6 C 6.0000 0 12.011 -2.084787 -1.622180 -1.060592
7 C 6.0000 0 12.011 -4.723005 -1.565016 -1.173109
8 C 6.0000 0 12.011 -6.070433 0.445821 -0.073312
9 C 6.0000 0 12.011 -4.754458 2.401518 1.141634
10 C 6.0000 0 12.011 -2.110792 2.343892 1.254457
11 H 1.0000 0 1.008 9.089089 0.753767 0.948578
12 H 1.0000 0 1.008 3.037284 -3.058743 -1.635875
13 H 1.0000 0 1.008 2.854939 2.003134 1.338151
14 H 1.0000 0 1.008 -1.056886 -3.206818 -1.928593
15 H 1.0000 0 1.008 -5.747917 -3.102654 -2.127645
16 H 1.0000 0 1.008 -8.147850 0.483327 -0.166258
17 H 1.0000 0 1.008 -5.794880 3.980937 2.006615
18 H 1.0000 0 1.008 -1.075587 3.877534 2.207551
--------------------------------
INTERNAL COORDINATES (ANGSTROEM)
--------------------------------
O 0 0 0 0.000000000000 0.00000000 0.00000000
C 1 0 0 1.364983780616 0.00000000 0.00000000
O 2 1 0 1.221877887318 122.14975668 0.00000000
C 2 1 3 1.474969273136 113.67050624 180.00859399
C 4 2 1 1.358236926661 124.06356549 0.10449776
C 5 4 2 1.463124457677 127.20540265 179.98643101
C 6 5 4 1.416953413201 123.04087907 0.22780602
C 7 6 5 1.397681276394 120.73435052 179.99719089
C 8 7 6 1.406913346044 120.32946115 0.00000000
C 9 8 7 1.403331043631 119.72175474 0.00000000
C 10 9 8 1.400573165580 119.94316234 0.00000000
H 1 2 3 0.980749176964 104.70391506 0.00000000
H 4 2 1 1.100175613710 113.41568999 180.05318967
H 5 4 2 1.103083145013 117.12275696 0.00000000
H 7 6 5 1.100012075191 119.75190799 0.00000000
H 8 7 6 1.100626940412 119.71999075 180.00276582
H 9 8 7 1.100600367123 120.09051301 180.00103748
H 10 9 8 1.100540596874 120.15588421 180.00413773
H 11 10 9 1.101412606249 120.01817874 180.00450368
---------------------------
INTERNAL COORDINATES (A.U.)
---------------------------
O 0 0 0 0.000000000000 0.00000000 0.00000000
C 1 0 0 2.579445522609 0.00000000 0.00000000
O 2 1 0 2.309014576125 122.14975668 0.00000000
C 2 1 3 2.787287982177 113.67050624 180.00859399
C 4 2 1 2.566695816368 124.06356549 0.10449776
C 5 4 2 2.764904524852 127.20540265 179.98643101
C 6 5 4 2.677653895475 123.04087907 0.22780602
C 7 6 5 2.641234834894 120.73435052 179.99719089
C 8 7 6 2.658680918182 120.32946115 0.00000000
C 9 8 7 2.651911347693 119.72175474 0.00000000
C 10 9 8 2.646699713466 119.94316234 0.00000000
H 1 2 3 1.853347350532 104.70391506 0.00000000
H 4 2 1 2.079030609130 113.41568999 180.05318967
H 5 4 2 2.084525047019 117.12275696 0.00000000
H 7 6 5 2.078721566117 119.75190799 0.00000000
H 8 7 6 2.079883492995 119.71999075 180.00276582
H 9 8 7 2.079833276756 120.09051301 180.00103748
H 10 9 8 2.079720327355 120.15588421 180.00413773
H 11 10 9 2.081368186259 120.01817874 180.00450368
************************************************************
* 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 ... 19
Number of basis functions ... 194
Number of shells ... 90
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 ... 627
# of shells in Aux-J ... 205
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 = 90
=> 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 ... 4095
Shell pairs after pre-screening ... 3476
Total number of primitive shell pairs ... 15045
Primitive shell pairs kept ... 9016
la=0 lb=0: 1049 shell pairs
la=1 lb=0: 1271 shell pairs
la=1 lb=1: 403 shell pairs
la=2 lb=0: 436 shell pairs
la=2 lb=1: 268 shell pairs
la=2 lb=2: 49 shell pairs
Checking whether 4 symmetric matrices of dimension 194 fit in memory
:Max Core in MB = 4096.00
MB in use = 8.12
MB left = 4087.88
MB needed = 0.58
Data fit in memory = YES
Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.0 sec)
Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 525.776896776513 Eh
Diagonalization of the overlap matrix:
Smallest eigenvalue ... 3.170e-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 ... 0.004 sec
-------------------
DFT GRID GENERATION
-------------------
General Integration Accuracy IntAcc ... 4.388
Radial Grid Type RadialGrid ... OptM3 with GC (2021)
Angular Grid (max. ang.) AngularGrid ... 4 (Lebedev-302)
Angular grid pruning method GridPruning ... 4 (adaptive)
Weight generation scheme WeightScheme... mBecke (2022)
Basis function cutoff BFCut ... 1.0000e-11
Integration weight cutoff WCut ... 1.0000e-14
Partially contracted basis set ... off
Rotationally invariant grid construction ... off
Angular grids for H and He will be reduced by one unit
Total number of grid points ... 92039
Total number of batches ... 1448
Average number of points per batch ... 63
Average number of grid points per atom ... 4844
Grids setup in 0.4 sec
Initializing property integral containers ... done ( 0.0 sec)
SHARK setup successfully completed in 0.5 seconds
Maximum memory used throughout the entire STARTUP-calculation: 24.4 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: 10.9 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 -497.2721326991821797 0.00e+00 1.52e-04 1.29e-03 1.62e-04 0.2
*** Restarting incremental Fock matrix formation ***
2 -497.2721448838850620 -1.22e-05 5.32e-05 4.61e-04 1.46e-04 0.1
3 -497.2721457834883267 -9.00e-07 1.63e-05 1.63e-04 3.25e-05 0.1
4 -497.2721456951941263 8.83e-08 1.24e-05 1.54e-04 9.03e-05 0.1
5 -497.2721458022107299 -1.07e-07 6.72e-06 5.07e-05 1.61e-05 0.1
6 -497.2721457899589268 1.23e-08 4.75e-06 3.78e-05 1.98e-05 0.1
7 -497.2721458080703769 -1.81e-08 2.56e-06 2.13e-05 6.61e-06 0.1
8 -497.2721458032306145 4.84e-09 1.71e-06 1.71e-05 8.09e-06 0.1
**** Energy Check signals convergence ****
*****************************************************
* SUCCESS *
* SCF CONVERGED AFTER 8 CYCLES *
*****************************************************
**** ENERGY FILE WAS UPDATED (orca.en.tmp) ****
----------------
TOTAL SCF ENERGY
----------------
Total Energy : -497.27214580744544 Eh -13531.46301 eV
Components:
Nuclear Repulsion : 525.77689677651290 Eh 14307.11672 eV
Electronic Energy : -1023.04904258395834 Eh -27838.57973 eV
One Electron Energy: -1717.18575041962595 Eh -46726.99982 eV
Two Electron Energy: 694.13670783566761 Eh 18888.42009 eV
Virial components:
Potential Energy : -989.68591473217248 Eh -26930.72287 eV
Kinetic Energy : 492.41376892472704 Eh 13399.25986 eV
Virial Ratio : 2.00986645213705
DFT components:
N(Alpha) : 39.000010507501 electrons
N(Beta) : 39.000010507501 electrons
N(Total) : 78.000021015003 electrons
E(X) : -65.609770146579 Eh
E(C) : -2.606336675863 Eh
E(XC) : -68.216106822443 Eh
---------------
SCF CONVERGENCE
---------------
Last Energy change ... -4.8398e-09 Tolerance : 1.0000e-08
Last MAX-Density change ... 1.7054e-05 Tolerance : 1.0000e-07
Last RMS-Density change ... 1.7101e-06 Tolerance : 5.0000e-09
Last DIIS Error ... 1.9498e-03 Tolerance : 5.0000e-07
Last Orbital Gradient ... 8.0860e-06 Tolerance : 1.0000e-05
Last Orbital Rotation ... 1.2692e-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: 11.5 MB
-------------------------------------------------------------------------------
DFT DISPERSION CORRECTION
DFTD4 V3.4.0
-------------------------------------------------------------------------------
------------------------- ----------------
Dispersion correction -0.019723545
------------------------- ----------------
------------------------- --------------------
FINAL SINGLE POINT ENERGY -497.291869351980
------------------------- --------------------
************************************************************
* 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 : 0.000236153 0.000120398 0.000084363
2 C : 0.000275982 -0.000050513 -0.000014607
3 O : 0.000213571 -0.000145873 -0.000074508
4 C : 0.000278516 -0.000129306 -0.000060906
5 C : 0.000189575 0.000075902 0.000055245
6 C : -0.000024458 0.000049453 0.000027821
7 C : -0.000137892 -0.000226430 -0.000139564
8 C : -0.000290052 -0.000209539 -0.000138307
9 C : -0.000331875 0.000010417 -0.000012261
10 C : -0.000258880 0.000229284 0.000119595
11 C : -0.000081390 0.000285236 0.000162273
12 H : 0.000054812 0.000003874 0.000005319
13 H : 0.000070586 -0.000077133 -0.000041738
14 H : 0.000068694 0.000054593 0.000036034
15 H : -0.000025155 -0.000113637 -0.000067591
16 H : -0.000069113 -0.000081519 -0.000051419
17 H : -0.000108953 0.000002323 -0.000004675
18 H : -0.000064838 0.000084211 0.000045587
19 H : 0.000004717 0.000118259 0.000069340
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 ... 0.0010353017
RMS gradient ... 0.0001371291
MAX gradient ... 0.0003318746
------------------
CARTESIAN GRADIENT
------------------
1 O : 0.000020519 0.000073959 0.000055039
2 C : -0.000107227 -0.000010690 -0.000002727
3 O : 0.000054064 -0.000017701 -0.000017471
4 C : 0.000012276 -0.000010629 -0.000002107
5 C : 0.000061546 -0.000002392 -0.000009405
6 C : -0.000031664 0.000003559 -0.000004025
7 C : 0.000005885 0.000009832 0.000008807
8 C : -0.000012305 -0.000006257 -0.000006428
9 C : 0.000006382 -0.000015574 -0.000010290
10 C : -0.000008605 0.000008873 0.000003470
11 C : -0.000006197 0.000000448 -0.000002333
12 H : 0.000003348 -0.000038649 -0.000027819
13 H : 0.000003140 -0.000010640 0.000001998
14 H : -0.000022497 0.000005916 0.000008391
15 H : 0.000008709 0.000001538 0.000002087
16 H : 0.000000203 0.000000370 0.000000590
17 H : -0.000000824 0.000005554 0.000002330
18 H : 0.000007324 0.000004117 0.000000230
19 H : 0.000005922 -0.000001636 -0.000000338
Difference to translation invariance:
: -0.0000000000 -0.0000000000 0.0000000000
Difference to rotation invariance:
: -0.0000226121 -0.0000642186 -0.0000388546
Norm of the Cartesian gradient ... 0.0001831599
RMS gradient ... 0.0000242601
MAX gradient ... 0.0001072271
-------
TIMINGS
-------
Total SCF gradient time .... 0.567 sec
Densities .... 0.000 sec ( 0.1%)
One electron gradient .... 0.031 sec ( 5.5%)
RI-J Coulomb gradient .... 0.144 sec ( 25.3%)
XC gradient .... 0.358 sec ( 63.2%)
Maximum memory used throughout the entire SCFGRAD-calculation: 30.7 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 .... 19
Number of internal coordinates .... 85
Current Energy .... -497.291869352 Eh
Current gradient norm .... 0.000183160 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 .... 0.999997902
Lowest eigenvalues of augmented Hessian:
-0.000000104 0.006200038 0.016167754 0.020550111 0.025155527
Length of the computed step .... 0.002048587
The final length of the internal step .... 0.002048587
Converting the step to Cartesian space:
Initial RMS(Int)= 0.0002222005
Transforming coordinates:
Iter 0: RMS(Cart)= 0.0004909762 RMS(Int)= 0.6814544507
done
Storing new coordinates .... done
The predicted energy change is .... -0.000000052
Previously predicted energy change .... -0.000000319
Actually observed energy change .... -0.000000371
Ratio of predicted to observed change .... 1.162945091
New trust radius .... 0.700000000
.--------------------.
----------------------|Geometry convergence|-------------------------
Item value Tolerance Converged
---------------------------------------------------------------------
Energy change -0.0000003705 0.0000050000 YES
RMS gradient 0.0000167996 0.0001000000 YES
MAX gradient 0.0000874230 0.0003000000 YES
RMS step 0.0002222005 0.0020000000 YES
MAX step 0.0011287400 0.0040000000 YES
-------------------------------------------------------------------------
........................................................
Max(Bonds) 0.0001 Max(Angles) 0.02
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) 1.3650 0.000050 -0.0000 1.3650
2. B(O 2,C 1) 1.2219 0.000053 -0.0000 1.2219
3. B(C 3,C 1) 1.4750 -0.000028 0.0001 1.4750
4. B(C 4,C 3) 1.3582 -0.000002 0.0000 1.3583
5. B(C 5,C 4) 1.4631 0.000025 -0.0000 1.4631
6. B(C 6,C 5) 1.4170 -0.000012 0.0000 1.4170
7. B(C 7,C 6) 1.3977 0.000009 -0.0000 1.3977
8. B(C 8,C 7) 1.4069 0.000001 -0.0000 1.4069
9. B(C 9,C 8) 1.4033 0.000013 -0.0000 1.4033
10. B(C 10,C 9) 1.4006 -0.000001 0.0000 1.4006
11. B(C 10,C 5) 1.4156 -0.000005 0.0000 1.4157
12. B(H 11,O 0) 0.9807 0.000006 -0.0000 0.9807
13. B(H 12,C 3) 1.1002 0.000007 -0.0000 1.1002
14. B(H 13,C 4) 1.1031 -0.000000 -0.0000 1.1031
15. B(H 14,C 6) 1.1000 0.000002 -0.0000 1.1000
16. B(H 15,C 7) 1.1006 -0.000001 -0.0000 1.1006
17. B(H 16,C 8) 1.1006 0.000001 -0.0000 1.1006
18. B(H 17,C 9) 1.1005 -0.000000 -0.0000 1.1005
19. B(H 18,C 10) 1.1014 0.000002 -0.0000 1.1014
20. A(C 1,O 0,H 11) 104.70 -0.000087 0.02 104.73
21. A(O 0,C 1,O 2) 122.15 -0.000057 0.01 122.16
22. A(O 0,C 1,C 3) 113.67 0.000054 -0.01 113.66
23. A(O 2,C 1,C 3) 124.18 0.000003 -0.00 124.18
24. A(C 1,C 3,H 12) 113.42 -0.000010 0.00 113.42
25. A(C 4,C 3,H 12) 122.52 0.000002 0.00 122.52
26. A(C 1,C 3,C 4) 124.06 0.000007 -0.00 124.06
27. A(C 3,C 4,C 5) 127.21 -0.000014 0.00 127.21
28. A(C 3,C 4,H 13) 117.12 0.000032 -0.01 117.12
29. A(C 5,C 4,H 13) 115.67 -0.000018 0.00 115.68
30. A(C 4,C 5,C 10) 118.79 0.000006 -0.00 118.79
31. A(C 4,C 5,C 6) 123.04 -0.000010 0.00 123.04
32. A(C 6,C 5,C 10) 118.17 0.000005 -0.00 118.17
33. A(C 5,C 6,C 7) 120.73 0.000005 -0.00 120.73
34. A(C 7,C 6,H 14) 119.51 0.000007 -0.00 119.51
35. A(C 5,C 6,H 14) 119.75 -0.000012 0.00 119.75
36. A(C 8,C 7,H 15) 119.95 0.000004 -0.00 119.95
37. A(C 6,C 7,H 15) 119.72 0.000005 0.00 119.72
38. A(C 6,C 7,C 8) 120.33 -0.000009 0.00 120.33
39. A(C 9,C 8,H 16) 120.19 -0.000008 -0.00 120.19
40. A(C 7,C 8,H 16) 120.09 0.000004 -0.00 120.09
41. A(C 7,C 8,C 9) 119.72 0.000004 0.00 119.72
42. A(C 10,C 9,H 17) 119.90 -0.000006 0.00 119.90
43. A(C 8,C 9,H 17) 120.16 0.000011 -0.00 120.15
44. A(C 8,C 9,C 10) 119.94 -0.000004 -0.00 119.94
45. A(C 9,C 10,H 18) 120.02 0.000006 -0.00 120.02
46. A(C 5,C 10,H 18) 118.88 -0.000006 0.00 118.88
47. A(C 5,C 10,C 9) 121.10 -0.000000 -0.00 121.10
48. D(C 3,C 1,O 0,H 11) -179.97 0.000009 -0.03 -180.00
49. D(O 2,C 1,O 0,H 11) 0.02 0.000001 -0.02 0.00
50. D(C 4,C 3,C 1,O 2) -179.89 0.000012 -0.06 -179.95
51. D(C 4,C 3,C 1,O 0) 0.10 0.000005 -0.06 0.05
52. D(H 12,C 3,C 1,O 0) -179.95 0.000001 -0.03 -179.98
53. D(H 12,C 3,C 1,O 2) 0.06 0.000008 -0.04 0.02
54. D(C 5,C 4,C 3,C 1) 179.99 -0.000006 0.03 180.01
55. D(H 13,C 4,C 3,C 1) -0.00 -0.000006 0.03 0.02
56. D(H 13,C 4,C 3,H 12) -179.95 -0.000001 -0.00 -179.95
57. D(C 5,C 4,C 3,H 12) 0.04 -0.000002 -0.00 0.04
58. D(C 10,C 5,C 4,H 13) 0.21 0.000002 -0.01 0.20
59. D(C 6,C 5,C 4,H 13) -179.78 0.000001 -0.01 -179.79
60. D(C 6,C 5,C 4,C 3) 0.23 0.000002 -0.01 0.22
61. D(C 10,C 5,C 4,C 3) -179.78 0.000002 -0.01 -179.79
62. D(C 7,C 6,C 5,C 4) 180.00 0.000001 -0.00 180.00
63. D(H 14,C 6,C 5,C 10) -179.98 0.000000 0.00 -179.98
64. D(H 14,C 6,C 5,C 4) 0.01 0.000001 -0.00 0.01
65. D(C 7,C 6,C 5,C 10) 0.01 0.000000 -0.00 0.01
66. D(H 15,C 7,C 6,H 14) -0.01 0.000000 -0.00 -0.01
67. D(H 15,C 7,C 6,C 5) -180.00 0.000000 -0.00 -180.00
68. D(C 8,C 7,C 6,H 14) 179.98 0.000000 -0.00 179.98
69. D(C 8,C 7,C 6,C 5) -0.00 -0.000000 -0.00 -0.00
70. D(H 16,C 8,C 7,H 15) -0.00 -0.000000 0.00 -0.00
71. D(H 16,C 8,C 7,C 6) -180.00 0.000000 -0.00 -180.00
72. D(C 9,C 8,C 7,H 15) 180.00 -0.000000 0.00 180.00
73. D(C 9,C 8,C 7,C 6) -0.00 -0.000000 0.00 -0.00
74. D(H 17,C 9,C 8,H 16) 0.00 -0.000000 0.00 0.00
75. D(H 17,C 9,C 8,C 7) -180.00 -0.000000 0.00 -180.00
76. D(C 10,C 9,C 8,H 16) 179.99 -0.000000 0.00 179.99
77. D(C 10,C 9,C 8,C 7) -0.00 -0.000000 0.00 -0.00
78. D(C 9,C 10,C 5,C 4) 180.00 -0.000001 0.00 180.00
79. D(H 18,C 10,C 9,H 17) -0.00 0.000000 -0.00 -0.01
80. D(H 18,C 10,C 9,C 8) -180.00 0.000000 -0.00 -180.00
81. D(C 5,C 10,C 9,H 17) -180.00 0.000001 -0.00 -180.00
82. D(C 5,C 10,C 9,C 8) 0.01 0.000000 -0.00 0.01
83. D(H 18,C 10,C 5,C 6) 179.99 -0.000000 0.00 179.99
84. D(H 18,C 10,C 5,C 4) 0.00 -0.000001 0.00 0.01
85. D(C 9,C 10,C 5,C 6) -0.01 -0.000001 0.00 -0.01
----------------------------------------------------------------------------
Geometry step timings:
Preparation and reading OPT file: 0.000 s ( 1.094 %)
Internal coordinates : 0.000 s ( 1.129 %)
B/P matrices and projection : 0.001 s (45.041 %)
Hessian update/contruction : 0.000 s (13.064 %)
Making the step : 0.001 s (30.164 %)
Converting the step to Cartesian: 0.000 s ( 1.334 %)
Storing new data : 0.000 s ( 0.616 %)
Checking convergence : 0.000 s ( 0.821 %)
Final printing : 0.000 s ( 6.737 %)
Total time : 0.003 s
*******************************************************
*** FINAL ENERGY EVALUATION AT THE STATIONARY POINT ***
*** (AFTER 10 CYCLES) ***
*******************************************************
---------------------------------
CARTESIAN COORDINATES (ANGSTROEM)
---------------------------------
O 3.831538 0.471754 0.491151
C 3.409389 -0.635586 -0.186110
O 4.190706 -1.462759 -0.631366
C 1.943132 -0.724596 -0.319813
C 1.076805 0.196920 0.175338
C -0.383266 0.177722 0.083464
C -1.103273 -0.858370 -0.561458
C -2.499357 -0.828116 -0.620812
C -3.212312 0.235907 -0.038617
C -2.515879 1.270760 0.604327
C -1.116894 1.240289 0.663839
H 4.809533 0.399303 0.502442
H 1.607338 -1.618686 -0.865903
H 1.510874 1.060058 0.707656
H -0.559402 -1.696886 -1.020930
H -3.041787 -1.641738 -1.125952
H -4.311640 0.255736 -0.087669
H -3.066449 2.106465 1.062208
H -0.569054 2.051823 1.168206
----------------------------
CARTESIAN COORDINATES (A.U.)
----------------------------
NO LB ZA FRAG MASS X Y Z
0 O 8.0000 0 15.999 7.240558 0.891485 0.928141
1 C 6.0000 0 12.011 6.442811 -1.201083 -0.351697
2 O 8.0000 0 15.999 7.919287 -2.764215 -1.193108
3 C 6.0000 0 12.011 3.671988 -1.369287 -0.604359
4 C 6.0000 0 12.011 2.034866 0.372124 0.331341
5 C 6.0000 0 12.011 -0.724268 0.335845 0.157723
6 C 6.0000 0 12.011 -2.084885 -1.622083 -1.061002
7 C 6.0000 0 12.011 -4.723100 -1.564913 -1.173165
8 C 6.0000 0 12.011 -6.070391 0.445799 -0.072975
9 C 6.0000 0 12.011 -4.754322 2.401389 1.142012
10 C 6.0000 0 12.011 -2.110624 2.343806 1.254474
11 H 1.0000 0 1.008 9.088700 0.754573 0.949477
12 H 1.0000 0 1.008 3.037430 -3.058873 -1.636319
13 H 1.0000 0 1.008 2.855138 2.003219 1.337276
14 H 1.0000 0 1.008 -1.057117 -3.206651 -1.929278
15 H 1.0000 0 1.008 -5.748144 -3.102436 -2.127741
16 H 1.0000 0 1.008 -8.147819 0.483272 -0.165670
17 H 1.0000 0 1.008 -5.794750 3.980642 2.007282
18 H 1.0000 0 1.008 -1.075356 3.877384 2.207589
--------------------------------
INTERNAL COORDINATES (ANGSTROEM)
--------------------------------
O 0 0 0 0.000000000000 0.00000000 0.00000000
C 1 0 0 1.364951948924 0.00000000 0.00000000
O 2 1 0 1.221853513058 122.15809856 0.00000000
C 2 1 3 1.475027923941 113.66385803 180.00165134
C 4 2 1 1.358266840910 124.05861811 0.04707966
C 5 4 2 1.463084174282 127.20800901 180.01427955
C 6 5 4 1.416975558366 123.04231802 0.21866089
C 7 6 5 1.397672222459 120.73399668 179.99575621
C 8 7 6 1.406911897053 120.32957965 0.00000000
C 9 8 7 1.403323922855 119.72305412 0.00000000
C 10 9 8 1.400581484522 119.94261424 0.00000000
H 1 2 3 0.980739423612 104.72577681 0.00000000
H 4 2 1 1.100167550976 113.41822034 180.02273994
H 5 4 2 1.103080304248 117.11692837 0.02387216
H 7 6 5 1.100009373261 119.75278648 0.00000000
H 8 7 6 1.100626190161 119.72028983 180.00190313
H 9 8 7 1.100600047332 120.08931356 180.00092470
H 10 9 8 1.100538754239 120.15355574 180.00491175
H 11 10 9 1.101409312277 120.01719368 180.00388277
---------------------------
INTERNAL COORDINATES (A.U.)
---------------------------
O 0 0 0 0.000000000000 0.00000000 0.00000000
C 1 0 0 2.579385369429 0.00000000 0.00000000
O 2 1 0 2.308968515449 122.15809856 0.00000000
C 2 1 3 2.787398816134 113.66385803 180.00165134
C 4 2 1 2.566752346107 124.05861811 0.04707966
C 5 4 2 2.764828400267 127.20800901 180.01427955
C 6 5 4 2.677695743773 123.04231802 0.21866089
C 7 6 5 2.641217725437 120.73399668 179.99575621
C 8 7 6 2.658678179986 120.32957965 0.00000000
C 9 8 7 2.651897891376 119.72305412 0.00000000
C 10 9 8 2.646715433988 119.94261424 0.00000000
H 1 2 3 1.853328919367 104.72577681 0.00000000
H 4 2 1 2.079015372772 113.41822034 180.02273994
H 5 4 2 2.084519678752 117.11692837 0.02387216
H 7 6 5 2.078716460210 119.75278648 0.00000000
H 8 7 6 2.079882075226 119.72028983 180.00190313
H 9 8 7 2.079832672438 120.08931356 180.00092470
H 10 9 8 2.079716845278 120.15355574 180.00491175
H 11 10 9 2.081361961554 120.01719368 180.00388277
---------------------
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 2O basis set group => 1
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 7C basis set group => 2
Atom 8C basis set group => 2
Atom 9C basis set group => 2
Atom 10C basis set group => 2
Atom 11H basis set group => 3
Atom 12H basis set group => 3
Atom 13H basis set group => 3
Atom 14H basis set group => 3
Atom 15H basis set group => 3
Atom 16H basis set group => 3
Atom 17H basis set group => 3
Atom 18H 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 2O basis set group => 1
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 7C basis set group => 2
Atom 8C basis set group => 2
Atom 9C basis set group => 2
Atom 10C basis set group => 2
Atom 11H basis set group => 3
Atom 12H basis set group => 3
Atom 13H basis set group => 3
Atom 14H basis set group => 3
Atom 15H basis set group => 3
Atom 16H basis set group => 3
Atom 17H basis set group => 3
Atom 18H 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 ... 19
Number of basis functions ... 194
Number of shells ... 90
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 ... 627
# of shells in Aux-J ... 205
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 = 90
=> 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 ... 4095
Shell pairs after pre-screening ... 3476
Total number of primitive shell pairs ... 15045
Primitive shell pairs kept ... 9016
la=0 lb=0: 1049 shell pairs
la=1 lb=0: 1271 shell pairs
la=1 lb=1: 403 shell pairs
la=2 lb=0: 436 shell pairs
la=2 lb=1: 268 shell pairs
la=2 lb=2: 49 shell pairs
Checking whether 4 symmetric matrices of dimension 194 fit in memory
:Max Core in MB = 4096.00
MB in use = 8.12
MB left = 4087.88
MB needed = 0.58
Data fit in memory = YES
Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.0 sec)
Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 525.777429256097 Eh
Diagonalization of the overlap matrix:
Smallest eigenvalue ... 3.170e-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 ... 0.004 sec
-------------------
DFT GRID GENERATION
-------------------
General Integration Accuracy IntAcc ... 4.388
Radial Grid Type RadialGrid ... OptM3 with GC (2021)
Angular Grid (max. ang.) AngularGrid ... 4 (Lebedev-302)
Angular grid pruning method GridPruning ... 4 (adaptive)
Weight generation scheme WeightScheme... mBecke (2022)
Basis function cutoff BFCut ... 1.0000e-11
Integration weight cutoff WCut ... 1.0000e-14
Partially contracted basis set ... off
Rotationally invariant grid construction ... off
Angular grids for H and He will be reduced by one unit
Total number of grid points ... 92040
Total number of batches ... 1448
Average number of points per batch ... 63
Average number of grid points per atom ... 4844
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: 24.4 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 .... 627
General Settings:
Integral files IntName .... orca
Hartree-Fock type HFTyp .... RHF
Total Charge Charge .... 0
Multiplicity Mult .... 1
Number of Electrons NEL .... 78
Basis Dimension Dim .... 194
Nuclear Repulsion ENuc .... 525.7774292561 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 0.5 sec
Maximum memory used throughout the entire GUESS-calculation: 10.9 MB
************************************************************
* Program running with 10 parallel MPI-processes *
* working on a common directory *
************************************************************
-------------------------------------------------------------------------------------------
ORCA LEAN-SCF
memory conserving SCF solver
-------------------------------------------------------------------------------------------
----------------------------------------D-I-I-S--------------------------------------------
Iteration Energy (Eh) Delta-E RMSDP MaxDP DIISErr Damp Time(sec)
-------------------------------------------------------------------------------------------
*** Starting incremental Fock matrix formation ***
*** Initializing SOSCF ***
---------------------------------------S-O-S-C-F--------------------------------------
Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec)
--------------------------------------------------------------------------------------
1 -497.2721448398233406 0.00e+00 4.07e-05 4.42e-04 4.39e-05 0.2
*** Restarting incremental Fock matrix formation ***
2 -497.2721458074281600 -9.68e-07 1.46e-05 1.26e-04 3.93e-05 0.1
3 -497.2721458774755092 -7.00e-08 6.24e-06 6.68e-05 1.44e-05 0.1
4 -497.2721458672430117 1.02e-08 4.53e-06 4.84e-05 2.12e-05 0.1
5 -497.2721458834049599 -1.62e-08 3.50e-06 4.76e-05 5.73e-06 0.1
6 -497.2721458755471531 7.86e-09 2.46e-06 3.51e-05 1.49e-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 : -497.27214588189577 Eh -13531.46302 eV
Components:
Nuclear Repulsion : 525.77742925609721 Eh 14307.13121 eV
Electronic Energy : -1023.04957513799297 Eh -27838.59423 eV
One Electron Energy: -1717.18711061935664 Eh -46727.03684 eV
Two Electron Energy: 694.13753548136367 Eh 18888.44261 eV
Virial components:
Potential Energy : -989.68589787084693 Eh -26930.72241 eV
Kinetic Energy : 492.41375198895111 Eh 13399.25940 eV
Virial Ratio : 2.00986648702097
DFT components:
N(Alpha) : 39.000010419596 electrons
N(Beta) : 39.000010419596 electrons
N(Total) : 78.000020839192 electrons
E(X) : -65.609776062386 Eh
E(C) : -2.606336195465 Eh
E(XC) : -68.216112257851 Eh
---------------
SCF CONVERGENCE
---------------
Last Energy change ... -7.8578e-09 Tolerance : 1.0000e-08
Last MAX-Density change ... 3.5142e-05 Tolerance : 1.0000e-07
Last RMS-Density change ... 2.4596e-06 Tolerance : 5.0000e-09
Last DIIS Error ... 5.3506e-04 Tolerance : 5.0000e-07
Last Orbital Gradient ... 1.4883e-05 Tolerance : 1.0000e-05
Last Orbital Rotation ... 1.2385e-05 Tolerance : 1.0000e-05
----------------
ORBITAL ENERGIES
----------------
NO OCC E(Eh) E(eV)
0 2.0000 -18.797485 -511.5056
1 2.0000 -18.738362 -509.8968
2 2.0000 -10.011726 -272.4329
3 2.0000 -9.925670 -270.0912
4 2.0000 -9.924095 -270.0484
5 2.0000 -9.917348 -269.8647
6 2.0000 -9.917249 -269.8621
7 2.0000 -9.916808 -269.8501
8 2.0000 -9.916085 -269.8304
9 2.0000 -9.915725 -269.8206
10 2.0000 -9.913295 -269.7545
11 2.0000 -0.992881 -27.0177
12 2.0000 -0.903432 -24.5836
13 2.0000 -0.786769 -21.4091
14 2.0000 -0.729085 -19.8394
15 2.0000 -0.680203 -18.5093
16 2.0000 -0.674381 -18.3508
17 2.0000 -0.595073 -16.1928
18 2.0000 -0.556749 -15.1499
19 2.0000 -0.538169 -14.6443
20 2.0000 -0.513839 -13.9823
21 2.0000 -0.472006 -12.8439
22 2.0000 -0.444615 -12.0986
23 2.0000 -0.421683 -11.4746
24 2.0000 -0.408682 -11.1208
25 2.0000 -0.399079 -10.8595
26 2.0000 -0.392452 -10.6792
27 2.0000 -0.390031 -10.6133
28 2.0000 -0.382269 -10.4021
29 2.0000 -0.349447 -9.5089
30 2.0000 -0.340929 -9.2772
31 2.0000 -0.338862 -9.2209
32 2.0000 -0.318930 -8.6785
33 2.0000 -0.307152 -8.3580
34 2.0000 -0.284876 -7.7519
35 2.0000 -0.269250 -7.3267
36 2.0000 -0.242794 -6.6068
37 2.0000 -0.223420 -6.0796
38 2.0000 -0.219408 -5.9704
39 0.0000 -0.102334 -2.7847
40 0.0000 -0.052177 -1.4198
41 0.0000 -0.023314 -0.6344
42 0.0000 0.029867 0.8127
43 0.0000 0.036450 0.9919
44 0.0000 0.044947 1.2231
45 0.0000 0.047357 1.2886
46 0.0000 0.076218 2.0740
47 0.0000 0.087626 2.3844
48 0.0000 0.104711 2.8493
49 0.0000 0.106583 2.9003
*Only the first 10 virtual orbitals were printed.
********************************
* MULLIKEN POPULATION ANALYSIS *
********************************
-----------------------
MULLIKEN ATOMIC CHARGES
-----------------------
0 O : -0.162948
1 C : 0.117527
2 O : -0.195298
3 C : -0.072748
4 C : 0.035259
5 C : 0.065116
6 C : -0.007453
7 C : 0.011530
8 C : 0.013658
9 C : 0.013688
10 C : -0.021637
11 H : 0.172796
12 H : 0.020882
13 H : 0.013558
14 H : -0.006073
15 H : 0.001611
16 H : 0.004459
17 H : 0.002046
18 H : -0.005973
Sum of atomic charges: -0.0000000
--------------------------------
MULLIKEN REDUCED ORBITAL CHARGES
--------------------------------
0 O s : 3.693063 s : 3.693063
pz : 1.673918 p : 4.457171
px : 1.255712
py : 1.527542
dz2 : 0.002247 d : 0.012713
dxz : 0.000696
dyz : 0.003223
dx2y2 : 0.004717
dxy : 0.001830
1 C s : 3.029206 s : 3.029206
pz : 0.868630 p : 2.726605
px : 0.992766
py : 0.865209
dz2 : 0.016856 d : 0.126661
dxz : 0.017061
dyz : 0.024139
dx2y2 : 0.041363
dxy : 0.027243
2 O s : 3.733801 s : 3.733801
pz : 1.424244 p : 4.444346
px : 1.566758
py : 1.453345
dz2 : 0.002502 d : 0.017151
dxz : 0.002992
dyz : 0.003067
dx2y2 : 0.003588
dxy : 0.005002
3 C s : 3.248162 s : 3.248162
pz : 0.987313 p : 2.797357
px : 0.894714
py : 0.915330
dz2 : 0.003125 d : 0.027229
dxz : 0.004239
dyz : 0.003955
dx2y2 : 0.009850
dxy : 0.006061
4 C s : 3.226991 s : 3.226991
pz : 0.912243 p : 2.706284
px : 0.900753
py : 0.893288
dz2 : 0.003026 d : 0.031467
dxz : 0.006998
dyz : 0.003655
dx2y2 : 0.009044
dxy : 0.008743
5 C s : 3.042136 s : 3.042136
pz : 0.976752 p : 2.853699
px : 0.917422
py : 0.959524
dz2 : 0.005116 d : 0.039049
dxz : 0.007211
dyz : 0.005350
dx2y2 : 0.010986
dxy : 0.010386
6 C s : 3.221416 s : 3.221416
pz : 0.951923 p : 2.755263
px : 0.899735
py : 0.903605
dz2 : 0.003138 d : 0.030775
dxz : 0.006696
dyz : 0.003485
dx2y2 : 0.007806
dxy : 0.009649
7 C s : 3.173575 s : 3.173575
pz : 0.948926 p : 2.783270
px : 0.939200
py : 0.895144
dz2 : 0.003050 d : 0.031626
dxz : 0.006712
dyz : 0.003715
dx2y2 : 0.008423
dxy : 0.009726
8 C s : 3.174997 s : 3.174997
pz : 0.968836 p : 2.779823
px : 0.846288
py : 0.964698
dz2 : 0.004661 d : 0.031522
dxz : 0.003995
dyz : 0.005335
dx2y2 : 0.010066
dxy : 0.007465
9 C s : 3.172414 s : 3.172414
pz : 0.954594 p : 2.782421
px : 0.933218
py : 0.894609
dz2 : 0.003305 d : 0.031477
dxz : 0.006629
dyz : 0.003609
dx2y2 : 0.008360
dxy : 0.009574
10 C s : 3.236264 s : 3.236264
pz : 0.947155 p : 2.754526
px : 0.905037
py : 0.902334
dz2 : 0.002912 d : 0.030846
dxz : 0.006768
dyz : 0.003549
dx2y2 : 0.007930
dxy : 0.009687
11 H s : 0.761323 s : 0.761323
pz : 0.015446 p : 0.065880
px : 0.036372
py : 0.014062
12 H s : 0.956461 s : 0.956461
pz : 0.007095 p : 0.022657
px : 0.004511
py : 0.011051
13 H s : 0.963637 s : 0.963637
pz : 0.006566 p : 0.022805
px : 0.005924
py : 0.010315
14 H s : 0.983457 s : 0.983457
pz : 0.006346 p : 0.022615
px : 0.006259
py : 0.010010
15 H s : 0.976005 s : 0.976005
pz : 0.006685 p : 0.022383
px : 0.006107
py : 0.009592
16 H s : 0.973204 s : 0.973204
pz : 0.004474 p : 0.022338
px : 0.014082
py : 0.003782
17 H s : 0.975554 s : 0.975554
pz : 0.006316 p : 0.022400
px : 0.006150
py : 0.009935
18 H s : 0.983521 s : 0.983521
pz : 0.006743 p : 0.022452
px : 0.006058
py : 0.009651
*******************************
* LOEWDIN POPULATION ANALYSIS *
*******************************
----------------------
LOEWDIN ATOMIC CHARGES
----------------------
0 O : -0.040533
1 C : 0.044628
2 O : -0.169278
3 C : -0.069143
4 C : 0.017166
5 C : -0.035171
6 C : -0.008042
7 C : -0.024909
8 C : -0.019316
9 C : -0.027450
10 C : -0.012355
11 H : 0.093009
12 H : 0.039075
13 H : 0.038756
14 H : 0.033814
15 H : 0.035678
16 H : 0.034957
17 H : 0.035535
18 H : 0.033580
-------------------------------
LOEWDIN REDUCED ORBITAL CHARGES
-------------------------------
0 O s : 3.448178 s : 3.448178
pz : 1.662628 p : 4.566686
px : 1.340192
py : 1.563867
dz2 : 0.004044 d : 0.025669
dxz : 0.001241
dyz : 0.006248
dx2y2 : 0.010604
dxy : 0.003532
1 C s : 2.850903 s : 2.850903
pz : 0.873624 p : 2.823547
px : 1.032827
py : 0.917096
dz2 : 0.034266 d : 0.280923
dxz : 0.034358
dyz : 0.054952
dx2y2 : 0.096591
dxy : 0.060755
2 O s : 3.557311 s : 3.557311
pz : 1.441525 p : 4.581866
px : 1.621460
py : 1.518882
dz2 : 0.003887 d : 0.030101
dxz : 0.004951
dyz : 0.005505
dx2y2 : 0.005373
dxy : 0.010385
3 C s : 2.890301 s : 2.890301
pz : 1.018283 p : 3.099024
px : 1.030047
py : 1.050694
dz2 : 0.007855 d : 0.079818
dxz : 0.011481
dyz : 0.010754
dx2y2 : 0.029703
dxy : 0.020025
4 C s : 2.878468 s : 2.878468
pz : 0.948590 p : 3.017820
px : 1.038524
py : 1.030706
dz2 : 0.007570 d : 0.086545
dxz : 0.016661
dyz : 0.009781
dx2y2 : 0.027143
dxy : 0.025390
5 C s : 2.853640 s : 2.853640
pz : 0.995112 p : 3.076229
px : 1.034959
py : 1.046157
dz2 : 0.011693 d : 0.105303
dxz : 0.017415
dyz : 0.014463
dx2y2 : 0.031646
dxy : 0.030085
6 C s : 2.869977 s : 2.869977
pz : 0.979238 p : 3.053711
px : 1.054872
py : 1.019601
dz2 : 0.007363 d : 0.084354
dxz : 0.016522
dyz : 0.009057
dx2y2 : 0.023938
dxy : 0.027473
7 C s : 2.870384 s : 2.870384
pz : 0.983313 p : 3.068272
px : 1.060438
py : 1.024521
dz2 : 0.007248 d : 0.086253
dxz : 0.016537
dyz : 0.009529
dx2y2 : 0.025196
dxy : 0.027744
8 C s : 2.873448 s : 2.873448
pz : 0.983003 p : 3.060418
px : 1.039251
py : 1.038165
dz2 : 0.010385 d : 0.085449
dxz : 0.010145
dyz : 0.014744
dx2y2 : 0.027723
dxy : 0.022452
9 C s : 2.870418 s : 2.870418
pz : 0.986124 p : 3.070985
px : 1.059886
py : 1.024976
dz2 : 0.007759 d : 0.086047
dxz : 0.016549
dyz : 0.009438
dx2y2 : 0.025094
dxy : 0.027206
10 C s : 2.873331 s : 2.873331
pz : 0.979909 p : 3.054447
px : 1.056278
py : 1.018261
dz2 : 0.006963 d : 0.084578
dxz : 0.016572
dyz : 0.009074
dx2y2 : 0.024128
dxy : 0.027841
11 H s : 0.736192 s : 0.736192
pz : 0.040235 p : 0.170799
px : 0.094606
py : 0.035957
12 H s : 0.892248 s : 0.892248
pz : 0.021669 p : 0.068677
px : 0.013739
py : 0.033269
13 H s : 0.893147 s : 0.893147
pz : 0.019544 p : 0.068097
px : 0.017394
py : 0.031160
14 H s : 0.898521 s : 0.898521
pz : 0.018504 p : 0.067665
px : 0.019207
py : 0.029954
15 H s : 0.898158 s : 0.898158
pz : 0.019430 p : 0.066164
px : 0.018243
py : 0.028491
16 H s : 0.898573 s : 0.898573
pz : 0.013045 p : 0.066470
px : 0.041773
py : 0.011652
17 H s : 0.898223 s : 0.898223
pz : 0.018303 p : 0.066242
px : 0.018563
py : 0.029376
18 H s : 0.899442 s : 0.899442
pz : 0.019754 p : 0.066978
px : 0.018416
py : 0.028808
*****************************
* 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 8.1629 8.0000 -0.1629 2.2798 2.2798 -0.0000
1 C 5.8825 6.0000 0.1175 4.3761 4.3761 -0.0000
2 O 8.1953 8.0000 -0.1953 2.3042 2.3042 -0.0000
3 C 6.0727 6.0000 -0.0727 3.7339 3.7339 -0.0000
4 C 5.9647 6.0000 0.0353 3.7833 3.7833 -0.0000
5 C 5.9349 6.0000 0.0651 3.8547 3.8547 -0.0000
6 C 6.0075 6.0000 -0.0075 3.8369 3.8369 0.0000
7 C 5.9885 6.0000 0.0115 3.8464 3.8464 0.0000
8 C 5.9863 6.0000 0.0137 3.8314 3.8314 0.0000
9 C 5.9863 6.0000 0.0137 3.8331 3.8331 0.0000
10 C 6.0216 6.0000 -0.0216 3.8237 3.8237 0.0000
11 H 0.8272 1.0000 0.1728 1.0438 1.0438 -0.0000
12 H 0.9791 1.0000 0.0209 1.0100 1.0100 -0.0000
13 H 0.9864 1.0000 0.0136 1.0153 1.0153 -0.0000
14 H 1.0061 1.0000 -0.0061 0.9886 0.9886 0.0000
15 H 0.9984 1.0000 0.0016 0.9790 0.9790 0.0000
16 H 0.9955 1.0000 0.0045 0.9789 0.9789 0.0000
17 H 0.9980 1.0000 0.0020 0.9789 0.9789 0.0000
18 H 1.0060 1.0000 -0.0060 0.9872 0.9872 0.0000
Mayer bond orders larger than 0.100000
B( 0-O , 1-C ) : 1.2310 B( 0-O , 11-H ) : 0.9422 B( 1-C , 2-O ) : 2.0581
B( 1-C , 3-C ) : 1.0234 B( 3-C , 4-C ) : 1.6644 B( 3-C , 12-H ) : 0.9539
B( 4-C , 5-C ) : 1.0917 B( 4-C , 13-H ) : 0.9544 B( 5-C , 6-C ) : 1.3327
B( 5-C , 10-C ) : 1.3295 B( 6-C , 7-C ) : 1.4119 B( 6-C , 14-H ) : 0.9700
B( 7-C , 8-C ) : 1.3580 B( 7-C , 15-H ) : 0.9725 B( 8-C , 9-C ) : 1.3798
B( 8-C , 16-H ) : 0.9763 B( 9-C , 10-C ) : 1.3781 B( 9-C , 17-H ) : 0.9746
B( 10-C , 18-H ) : 0.9786
-------
TIMINGS
-------
Total SCF time: 0 days 0 hours 0 min 1 sec
Total time .... 1.302 sec
Sum of individual times .... 1.177 sec ( 90.4%)
SCF preparation .... 0.394 sec ( 30.2%)
Fock matrix formation .... 0.680 sec ( 52.2%)
Startup .... 0.002 sec ( 0.3% of F)
Split-RI-J .... 0.274 sec ( 40.3% of F)
XC integration .... 0.479 sec ( 70.4% of F)
XC Preparation .... 0.000 sec ( 0.0% of XC)
Basis function eval. .... 0.167 sec ( 34.9% of XC)
Density eval. .... 0.088 sec ( 18.3% of XC)
XC-Functional eval. .... 0.027 sec ( 5.7% of XC)
XC-Potential eval. .... 0.101 sec ( 21.1% of XC)
Diagonalization .... 0.000 sec ( 0.0%)
Density matrix formation .... 0.010 sec ( 0.7%)
Total Energy calculation .... 0.005 sec ( 0.4%)
Population analysis .... 0.025 sec ( 1.9%)
Orbital Transformation .... 0.007 sec ( 0.5%)
Orbital Orthonormalization .... 0.000 sec ( 0.0%)
DIIS solution .... 0.009 sec ( 0.7%)
SOSCF solution .... 0.048 sec ( 3.6%)
Finished LeanSCF after 1.3 sec
Maximum memory used throughout the entire LEANSCF-calculation: 11.6 MB
-------------------------------------------------------------------------------
DFT DISPERSION CORRECTION
DFTD4 V3.4.0
-------------------------------------------------------------------------------
The PBE functional is recognized
Active option DFTDOPT ... 5
------------------------- ----------------
Dispersion correction -0.019723545
------------------------- ----------------
------------------------- --------------------
FINAL SINGLE POINT ENERGY -497.291869427062
------------------------- --------------------
*** OPTIMIZATION RUN DONE ***
************************************************************
* Program running with 10 parallel MPI-processes *
* working on a common directory *
************************************************************
------------------------------------------------------------------------------
ORCA PROPERTY CALCULATIONS
------------------------------------------------------------------------------
GBWName ... orca.gbw
Number of atoms ... 19
Number of basis functions ... 194
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 ... 0.916160 -0.178968 -0.054855
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 : -497.2721458818957672 Eh
Basis : AO
X Y Z
Electronic contribution: 6.049101314 -0.961384784 -0.232152449
Nuclear contribution : -6.931150352 1.558391061 0.535686201
-----------------------------------------
Total Dipole Moment : -0.882049038 0.597006278 0.303533752
-----------------------------------------
Magnitude (a.u.) : 1.107501576
Magnitude (Debye) : 2.815045290
--------------------
Rotational spectrum
--------------------
Rotational constants in cm-1: 0.120794 0.015722 0.013911
Rotational constants in MHz : 3621.313084 471.324500 417.045362
Dipole components along the rotational axes:
x,y,z [a.u.] : -0.965563 0.542444 0.001633
x,y,z [Debye]: -2.454265 1.378784 0.004151
Dipole moment calculation done in 0.0 sec
Maximum memory used throughout the entire PROP-calculation: 9.3 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 ... 54.080 sec (= 0.901 min)
Startup calculation ... 11.130 sec (= 0.185 min) 20.6 %
SCF iterations ... 29.357 sec (= 0.489 min) 54.3 %
Property calculations ... 0.619 sec (= 0.010 min) 1.1 %
SCF Gradient evaluation ... 12.937 sec (= 0.216 min) 23.9 %
Geometry relaxation ... 0.037 sec (= 0.001 min) 0.1 %
****ORCA TERMINATED NORMALLY****
TOTAL RUN TIME: 0 days 0 hours 1 minutes 0 seconds 841 msec
Reference in New Issue View Git Blame Copy Permalink