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*****************
* O R C A *
*****************
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,#####'' ,,,,##########,,,, '''####''' '####
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' ,,###'''' '''############,,,
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,#'' '''#######################'''
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,#' '#, ## ## ,#' '#, #''# ,####, ,#,
## ## ## ,#' ## #' '# #' ,# #
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'#, ,#' ## ## '#, ,#' ,# #, #, # #
'#######' ## ## '#######' #' '# '####' # #
#########################################################
# -***- #
# Department of theory and spectroscopy #
# #
# Frank Neese #
# #
# Directorship, Architecture, Infrastructure #
# SHARK, DRIVERS #
# Core code/Algorithms in most modules #
# #
# Max Planck Institute fuer Kohlenforschung #
# Kaiser Wilhelm Platz 1 #
# D-45470 Muelheim/Ruhr #
# Germany #
# #
# All rights reserved #
# -***- #
#########################################################
Program Version 6.1.0 - RELEASE -
(GIT: $679e74b$)
($2025-06-10 18:02:51 +0200$)
With contributions from (in alphabetic order):
[Max-Planck-Institut fuer Kohlenforschung]
Daniel Aravena : Magnetic Suceptibility
Michael Atanasov : Ab Initio Ligand Field Theory (pilot matlab implementation)
Alexander A. Auer : GIAO ZORA, VPT2 properties, NMR spectrum
Ute Becker : All parallelization in ORCA, NUMFREQ, NUMCALC
Giovanni Bistoni : ED, misc. LED, open-shell LED, HFLD
Dmytro Bykov : pre 5.0 version of the SCF Hessian
Marcos Casanova-Páez : Triplet and SCS-CIS(D). UHF-(DLPNO)-IP/EA/STEOM-CCSD. UHF-CVS-IP/STEOM-CCSD
Vijay G. Chilkuri : MRCI spin determinant printing, contributions to CSF-ICE
Pauline Colinet : FMM embedding
Dipayan Datta : RHF DLPNO-CCSD density
Achintya Kumar Dutta : EOM-CC, STEOM-CC
Nicolas Foglia : Exact transition moments, OPA infrastructure, MCD improvements
Dmitry Ganyushin : Spin-Orbit,Spin-Spin,Magnetic field MRCI
Miquel Garcia-Rates : C-PCM and meta-GGA Hessian, CCSD/C-PCM, Gaussian charge scheme
Tiago L. C. Gouveia : GS-ROHF, GS-ROCIS
Yang Guo : DLPNO-NEVPT2, F12-NEVPT2, CIM, IAO-localization
Andreas Hansen : Spin unrestricted coupled pair/coupled cluster methods
Ingolf Harden : AUTO-CI MPn and infrastructure
Benjamin Helmich-Paris : MC-RPA, TRAH-(SCF,CASSCF), AVAS, COSX integrals, SCF dyn. polar., MC-PDFT, srDFT
Lee Huntington : MR-EOM, pCC
Robert Izsak : Overlap fitted RIJCOSX, COSX-SCS-MP3, EOM
Riya Kayal : Wick's Theorem for AUTO-CI, AUTO-CI UHF-CCSDT
Emily Kempfer : AUTO-CI RHF CISDT and CCSDT, approximate NEVPT4
Christian Kollmar : KDIIS, OOCD, Brueckner-CCSD(T), CCSD density, CASPT2, CASPT2-K, improved NEVPT2
Axel Koslowski : Symmetry handling
Simone Kossmann : meta-GGA functionals, TD-DFT gradient, OOMP2, (MP2 Hessian; deprecated post 5.0)
Lucas Lang : DCDCAS, Hyperfine gauge corrections, ICE-SOC+SSC
Marvin Lechner : AUTO-CI (C++ implementation), FIC-MRCC
Spencer Leger : CASSCF response
Dagmar Lenk : GEPOL surface, SMD, ORCA-2-JSON
Dimitrios Liakos : Extrapolation schemes; Compound Job, Property file
Dimitrios Manganas : Further ROCIS development; embedding schemes. LFT, Crystal Embedding
Dimitrios Pantazis : SARC Basis sets
Anastasios Papadopoulos: AUTO-CI, single reference methods and gradients
Taras Petrenko : pre 6.0 DFT Hessian and TD-DFT gradient, ECA, NRVS
Petra Pikulova : Analytic Raman intensities
Peter Pinski : DLPNO-MP2, DLPNO-MP2 Gradient
Shashank Vittal Rao : ES-AILFT, MagRelax
Christoph Reimann : Effective Core Potentials
Marius Retegan : Local ZFS, SOC
Christoph Riplinger : Optimizer, TS searches, QM/MM, DLPNO-CCSD(T), (RO)-DLPNO pert. Triples
Michael Roemelt : Original ROCIS implementation, recursive CI coupling coefficients
Masaaki Saitow : Open-shell DLPNO-CCSD energy and density
Barbara Sandhoefer : DKH picture change effects
Yorick L. A. Schmerwitz: GMF and freeze-and-release deltaSCF, NEB S-IDPP initial path
Kantharuban Sivalingam : CASSCF convergence/infrastructure, NEVPT2, NEVPT3, NEVPT4(SD), FIC-MRCI and CEPA variants
Bernardo de Souza : ESD, SOC TD-DFT
Georgi L. Stoychev : AutoAux, RI-MP2 NMR, DLPNO-MP2 response, X2C
Van Anh Tran : RI-MP2 g-tensors
Willem Van den Heuvel : Paramagnetic NMR
Zikuan Wang : NOTCH, Electric field optimization
Frank Wennmohs : Technical directorship and infrastructure
Hang Xu : AUTO-CI-Response properties
[FACCTs GmbH]
Markus Bursch, Nicolas Foglia, Miquel Garcia-Rates, Ingolf Harden, Hagen Neugebauer, Anastasios Papadopoulos,
Christoph Riplinger, Bernardo de Souza, Georgi L. Stoychev
APM, various basis sets, CI-OPT, improved COSX, DLPNO-Multilevel,
DOCKER, DRACO, updates on ESD, Fragmentator, GOAT, IRC, LR-CPCM, L-BFGS, MBIS, meta-GGA TD-DFT gradient, ML-optimized integration grids,
MM, NACMEs, nearIR, NEB, NEB-TS, NL-DFT gradient (VV10), 2- and 3-layer-ONIOM, interface openCOSMO-RS, QMMM,
Crystal-QMMM, RESP, rigid body optimization, SF, symmetry and pop. for TD-DFT, various functionals, SOLVATOR
[Other institutions]
V. Asgeirsson : NEB
Christoph Bannwarth : sTDA-DFT, sTD-DFT, PBEh-3c, B97-3c, D3
Giovanni Bistoni : ETS/NOCV, ADLD/ADEX, COVALED
Martin Brehm : Molecular dynamics
Ronald Cardenas : ETS/NOCV
Martina Colucci : COVALED
Sebastian Ehlert : rSCAN, r2SCAN, r2SCAN-3c, D4, dhf basis sets
Marvin Friede : D4 for Fr, Ra, Ac-Lr
Lars Goerigk : TD-DFT with DH, B97 family of functionals
Stefan Grimme : VdW corrections, initial TS optimization, DFT functionals, gCP, sTDA/sTD-DF
Waldemar Hujo : DFT-NL
H. Jonsson : NEB
Holger Kruse : gCP
Marcel Mueller : wB97X-3c, vDZP basis set
Hagen Neugebauer : wr2SCAN, Native XTB
Gianluca Regni : ADLD/ADEX
Tobias Risthaus : pre 6.0 range-separated hybrid DFT and stability analysis
Lukas Wittmann : regularized MP2, r2SCAN double-hybrids, wr2SCAN
We gratefully acknowledge several colleagues who have allowed us to
interface, adapt or use parts of their codes:
Ed Valeev, F. Pavosevic, A. Kumar : LibInt (2-el integral package), F12 methods
Garnet Chan, S. Sharma, J. Yang, R. Olivares : DMRG
Ulf Ekstrom : XCFun DFT Library
Mihaly Kallay : mrcc (arbitrary order and MRCC methods)
Frank Weinhold : gennbo (NPA and NBO analysis)
Simon Mueller : openCOSMO-RS
Christopher J. Cramer and Donald G. Truhlar : smd solvation model
S Lehtola, MJT Oliveira, MAL Marques : LibXC Library
Liviu Ungur et al : ANISO software
Your calculation uses the libint2 library for the computation of 2-el integrals
For citations please refer to: http://libint.valeyev.net
Your ORCA version has been built with support for libXC version: 7.0.0
For citations please refer to: https://libxc.gitlab.io
This ORCA versions uses:
CBLAS interface : Fast vector & matrix operations
LAPACKE interface : Fast linear algebra routines
SCALAPACK package : Parallel linear algebra routines
Shared memory : Shared parallel matrices
BLAS/LAPACK : OpenBLAS 0.3.29 USE64BITINT DYNAMIC_ARCH NO_AFFINITY SapphireRapids SINGLE_THREADED
Core in use : SapphireRapids
Copyright (c) 2011-2014, The OpenBLAS Project
***********************************
* Starting time: Thu Aug 27 11:41:41 2026
* Host name: algochem-pc1
* Process ID: 24930
* Working dir.: /home/kilian/NMRProject/Butadien/p_{0,5}
***********************************
***************************************
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 .... 72
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 .... 115
-----------------------------------------------------------------
Redundant Internal Coordinates
-----------------------------------------------------------------
Definition Initial Value Approx d2E/dq
-----------------------------------------------------------------
1. B(C 1,C 0) 1.5088 0.403884
2. B(C 2,C 1) 1.5357 0.365790
3. B(C 3,C 2) 1.5150 0.394682
4. B(C 4,C 3) 1.4905 0.431986
5. B(C 5,C 4) 1.3347 0.765440
6. B(C 6,C 5) 1.4578 0.487099
7. B(C 7,C 6) 1.3431 0.742192
8. B(C 8,C 3) 1.4887 0.434731
9. B(C 9,C 8) 1.4689 0.467591
10. B(C 9,C 0) 1.3279 0.785043
11. B(H 10,C 0) 1.0918 0.357767
12. B(H 11,C 1) 1.0970 0.351008
13. B(H 12,C 1) 1.0886 0.361917
14. B(H 13,C 2) 1.1151 0.328378
15. B(H 14,C 2) 1.1105 0.333921
16. B(H 15,C 3) 1.1217 0.320553
17. B(H 16,C 4) 1.0647 0.395220
18. B(H 17,C 5) 1.0815 0.371539
19. B(H 18,C 6) 1.0811 0.372045
20. B(H 19,C 7) 1.0760 0.379173
21. B(H 20,C 7) 1.0820 0.370786
22. B(H 21,C 8) 1.1231 0.318892
23. B(H 22,C 8) 1.1295 0.311471
24. B(H 23,C 9) 1.0828 0.369783
25. A(C 9,C 0,H 10) 123.1157 0.366981
26. A(C 1,C 0,H 10) 121.3400 0.328159
27. A(C 1,C 0,C 9) 115.5443 0.419349
28. A(C 0,C 1,C 2) 103.5723 0.366911
29. A(H 11,C 1,H 12) 116.6967 0.289903
30. A(C 0,C 1,H 11) 111.8734 0.327128
31. A(C 0,C 1,H 12) 108.8427 0.328784
32. A(C 2,C 1,H 12) 107.8692 0.323467
33. A(C 2,C 1,H 11) 107.0791 0.321848
34. A(H 13,C 2,H 14) 112.3907 0.283322
35. A(C 3,C 2,H 14) 112.1323 0.323229
36. A(C 1,C 2,H 14) 109.8397 0.319233
37. A(C 1,C 2,C 3) 104.9341 0.365465
38. A(C 3,C 2,H 13) 111.0470 0.322343
39. A(C 1,C 2,H 13) 106.0430 0.318362
40. A(C 2,C 3,C 4) 111.9538 0.376071
41. A(C 2,C 3,H 15) 106.0129 0.321073
42. A(C 8,C 3,H 15) 109.9196 0.326205
43. A(C 4,C 3,C 8) 112.8585 0.382420
44. A(C 2,C 3,C 8) 109.3789 0.376483
45. A(C 4,C 3,H 15) 106.4458 0.325865
46. A(C 5,C 4,H 16) 120.5744 0.371694
47. A(C 3,C 4,H 16) 117.2460 0.337361
48. A(C 3,C 4,C 5) 122.1796 0.422502
49. A(C 6,C 5,H 17) 120.8067 0.340660
50. A(C 4,C 5,H 17) 116.8958 0.367768
51. A(C 4,C 5,C 6) 122.2976 0.431691
52. A(C 5,C 6,H 18) 119.2028 0.340737
53. A(C 5,C 6,C 7) 118.7120 0.429307
54. A(C 7,C 6,H 18) 122.0852 0.365914
55. A(H 19,C 7,H 20) 124.8552 0.294567
56. A(C 6,C 7,H 20) 119.3574 0.365701
57. A(C 6,C 7,H 19) 115.7874 0.367106
58. A(H 21,C 8,H 22) 104.5565 0.279020
59. A(C 3,C 8,C 9) 115.3276 0.387728
60. A(C 9,C 8,H 22) 109.4979 0.328586
61. A(C 3,C 8,H 22) 109.3097 0.324667
62. A(C 9,C 8,H 21) 108.4396 0.329866
63. A(C 3,C 8,H 21) 109.1583 0.325926
64. A(C 0,C 9,C 8) 125.0070 0.430484
65. A(C 8,C 9,H 23) 118.1275 0.338075
66. A(C 0,C 9,H 23) 116.8655 0.369067
67. D(H 11,C 1,C 0,C 9) -159.0679 0.012096
68. D(H 12,C 1,C 0,C 9) 70.5008 0.012096
69. D(C 2,C 1,C 0,C 9) -44.0764 0.012096
70. D(H 11,C 1,C 0,H 10) 20.9323 0.012096
71. D(C 2,C 1,C 0,H 10) 135.9238 0.012096
72. D(C 3,C 2,C 1,H 11) -166.5419 0.010712
73. D(H 13,C 2,C 1,H 12) -157.7906 0.010712
74. D(H 13,C 2,C 1,C 0) -42.5183 0.010712
75. D(C 3,C 2,C 1,H 12) -40.1808 0.010712
76. D(C 3,C 2,C 1,C 0) 75.0914 0.010712
77. D(H 13,C 2,C 1,H 11) 75.8484 0.010712
78. D(C 4,C 3,C 2,H 14) 53.2169 0.012372
79. D(C 8,C 3,C 2,C 1) -61.7384 0.012372
80. D(C 4,C 3,C 2,C 1) 172.4046 0.012372
81. D(C 4,C 3,C 2,H 13) -73.4472 0.012372
82. D(C 8,C 3,C 2,H 14) 179.0739 0.012372
83. D(C 8,C 3,C 2,H 13) 52.4098 0.012372
84. D(H 16,C 4,C 3,C 8) 60.0014 0.013779
85. D(H 16,C 4,C 3,C 2) -176.0691 0.013779
86. D(C 5,C 4,C 3,H 15) 119.3412 0.013779
87. D(C 5,C 4,C 3,C 8) -119.9984 0.013779
88. D(C 5,C 4,C 3,C 2) 3.9311 0.013779
89. D(H 17,C 5,C 4,H 16) -179.9988 0.041951
90. D(H 17,C 5,C 4,C 3) 0.0010 0.041951
91. D(C 6,C 5,C 4,H 16) 0.0004 0.041951
92. D(C 6,C 5,C 4,C 3) -179.9998 0.041951
93. D(H 18,C 6,C 5,H 17) 179.9999 0.016155
94. D(H 18,C 6,C 5,C 4) 0.0007 0.016155
95. D(C 7,C 6,C 5,H 17) -0.0010 0.016155
96. D(C 7,C 6,C 5,C 4) 179.9999 0.016155
97. D(H 19,C 7,C 6,C 5) 0.0001 0.039205
98. D(H 20,C 7,C 6,H 18) -0.0001 0.039205
99. D(H 20,C 7,C 6,C 5) -179.9993 0.039205
100. D(H 19,C 7,C 6,H 18) 179.9993 0.039205
101. D(H 21,C 8,C 3,H 15) 139.4947 0.014936
102. D(H 21,C 8,C 3,C 4) 20.8384 0.014936
103. D(H 21,C 8,C 3,C 2) -104.4975 0.014936
104. D(C 9,C 8,C 3,H 15) -98.1689 0.014936
105. D(C 9,C 8,C 3,C 4) 143.1748 0.014936
106. D(C 9,C 8,C 3,C 2) 17.8389 0.014936
107. D(H 23,C 9,C 8,H 21) -42.3019 0.016119
108. D(H 23,C 9,C 8,C 3) -165.0218 0.016119
109. D(C 0,C 9,C 8,H 22) -108.7819 0.016119
110. D(C 0,C 9,C 8,H 21) 137.6954 0.016119
111. D(C 0,C 9,C 8,C 3) 14.9754 0.016119
112. D(H 23,C 9,C 0,H 10) -0.0038 0.044357
113. D(H 23,C 9,C 0,C 1) 179.9965 0.044357
114. D(C 8,C 9,C 0,H 10) 179.9989 0.044357
115. D(C 8,C 9,C 0,C 1) -0.0008 0.044357
-----------------------------------------------------------------
Number of atoms .... 24
Number of degrees of freedom .... 115
*************************************************************
* GEOMETRY OPTIMIZATION CYCLE 1 *
*************************************************************
---------------------------------
CARTESIAN COORDINATES (ANGSTROEM)
---------------------------------
C -3.021353 0.220393 0.117818
C -2.201865 0.954392 -0.914682
C -0.770206 0.869294 -0.365514
C -0.333930 -0.556883 -0.632020
C 1.108830 -0.765488 -0.321564
C 1.868339 0.196092 0.207611
C 3.279647 -0.005117 0.512267
C 3.976445 1.012587 1.044009
C -1.225615 -1.492478 0.106816
C -2.503153 -0.921768 0.553851
H -3.975166 0.616305 0.472013
H -2.465084 2.018135 -0.964581
H -2.234531 0.398081 -1.849864
H -0.847873 1.066377 0.729282
H -0.123246 1.608472 -0.883559
H -0.446895 -0.713666 -1.736916
H 1.520817 -1.722751 -0.539354
H 1.388977 1.145265 0.404838
H 3.732547 -0.964566 0.304534
H 3.425165 1.921809 1.208558
H 5.024681 0.874703 1.274223
H -0.680332 -1.889531 1.004773
H -1.422397 -2.403303 -0.531483
H -3.073801 -1.466355 1.295600
----------------------------
CARTESIAN COORDINATES (A.U.)
----------------------------
NO LB ZA FRAG MASS X Y Z
0 C 6.0000 0 12.011 -5.709530 0.416482 0.222644
1 C 6.0000 0 12.011 -4.160922 1.803540 -1.728498
2 C 6.0000 0 12.011 -1.455478 1.642728 -0.690721
3 C 6.0000 0 12.011 -0.631036 -1.052356 -1.194345
4 C 6.0000 0 12.011 2.095385 -1.446563 -0.607668
5 C 6.0000 0 12.011 3.530649 0.370560 0.392328
6 C 6.0000 0 12.011 6.197635 -0.009670 0.968044
7 C 6.0000 0 12.011 7.514392 1.913512 1.972891
8 C 6.0000 0 12.011 -2.316077 -2.820375 0.201853
9 C 6.0000 0 12.011 -4.730274 -1.741889 1.046627
10 H 1.0000 0 1.008 -7.511975 1.164648 0.891975
11 H 1.0000 0 1.008 -4.658334 3.813722 -1.822794
12 H 1.0000 0 1.008 -4.222652 0.752264 -3.495736
13 H 1.0000 0 1.008 -1.602248 2.015160 1.378143
14 H 1.0000 0 1.008 -0.232901 3.039572 -1.669685
15 H 1.0000 0 1.008 -0.844509 -1.348633 -3.282296
16 H 1.0000 0 1.008 2.873928 -3.255528 -1.019231
17 H 1.0000 0 1.008 2.624786 2.164237 0.765033
18 H 1.0000 0 1.008 7.053492 -1.822766 0.575486
19 H 1.0000 0 1.008 6.472624 3.631693 2.283844
20 H 1.0000 0 1.008 9.495271 1.652949 2.407933
21 H 1.0000 0 1.008 -1.285641 -3.570696 1.898746
22 H 1.0000 0 1.008 -2.687941 -4.541584 -1.004357
23 H 1.0000 0 1.008 -5.808642 -2.771009 2.448329
--------------------------------
INTERNAL COORDINATES (ANGSTROEM)
--------------------------------
C 0 0 0 0.000000000000 0.00000000 0.00000000
C 1 0 0 1.508764847200 0.00000000 0.00000000
C 2 1 0 1.535732611527 103.57230448 0.00000000
C 3 2 1 1.515038953803 104.93407727 75.09142406
C 4 3 2 1.490454759985 111.95383517 172.40456332
C 5 4 3 1.334734504726 122.17961026 3.93114759
C 6 5 4 1.457769052656 122.29759737 180.00019063
C 7 6 5 1.343130090119 118.71197429 179.99987501
C 4 3 2 1.488730592870 109.37885116 298.26159875
C 1 2 3 1.327850807512 115.54431105 315.92359639
H 1 2 3 1.091769045512 121.33998081 135.92383082
H 2 1 3 1.096960948353 111.87338070 245.00845621
H 2 1 3 1.088629583192 108.84265484 114.57722824
H 3 2 1 1.115101857856 106.04296886 317.48167058
H 3 2 1 1.110545802436 109.83970246 195.80540932
H 4 3 2 1.121667139186 106.01291185 56.73084029
H 5 4 3 1.064668128309 117.24599969 183.93092855
H 6 5 4 1.081487771776 116.89575163 0.00000000
H 7 6 5 1.081116919158 119.20283513 0.00000000
H 8 7 6 1.075951047718 115.78744307 0.00000000
H 8 7 6 1.082039368483 119.35738341 180.00074713
H 9 4 3 1.123081212000 109.15825525 255.50247103
H 9 4 3 1.129491456165 109.30974224 141.69513740
H 10 1 2 1.082776855808 116.86550718 179.99646984
---------------------------
INTERNAL COORDINATES (A.U.)
---------------------------
C 0 0 0 0.000000000000 0.00000000 0.00000000
C 1 0 0 2.851152361695 0.00000000 0.00000000
C 2 1 0 2.902114050719 103.57230448 0.00000000
C 3 2 1 2.863008704911 104.93407727 75.09142406
C 4 3 2 2.816551311370 111.95383517 172.40456332
C 5 4 3 2.522282675427 122.17961026 3.93114759
C 6 5 4 2.754784276025 122.29759737 180.00019063
C 7 6 5 2.538148032555 118.71197429 179.99987501
C 4 3 2 2.813293107714 109.37885116 298.26159875
C 1 2 3 2.509274372904 115.54431105 315.92359639
H 1 2 3 2.063144497510 121.33998081 135.92383082
H 2 1 3 2.072955771993 111.87338070 245.00845621
H 2 1 3 2.057211773518 108.84265484 114.57722824
H 3 2 1 2.107237122775 106.04296886 317.48167058
H 3 2 1 2.098627425781 109.83970246 195.80540932
H 4 3 2 2.119643706481 106.01291185 56.73084029
H 5 4 3 2.011931186019 117.24599969 183.93092855
H 6 5 4 2.043715705842 116.89575163 0.00000000
H 7 6 5 2.043014895958 119.20283513 0.00000000
H 8 7 6 2.033252813692 115.78744307 0.00000000
H 8 7 6 2.044758072555 119.35738341 180.00074713
H 9 4 3 2.122315916832 109.15825525 255.50247103
H 9 4 3 2.134429522756 109.30974224 141.69513740
H 10 1 2 2.046151721626 116.86550718 179.99646984
---------------------
BASIS SET INFORMATION
---------------------
There are 2 groups of distinct atoms
Group 1 Type C : 7s4p1d contracted to 3s2p1d pattern {511/31/1}
Group 2 Type H : 4s1p contracted to 2s1p pattern {31/1}
Atom 0C basis set group => 1
Atom 1C basis set group => 1
Atom 2C basis set group => 1
Atom 3C basis set group => 1
Atom 4C basis set group => 1
Atom 5C basis set group => 1
Atom 6C basis set group => 1
Atom 7C basis set group => 1
Atom 8C basis set group => 1
Atom 9C basis set group => 1
Atom 10H basis set group => 2
Atom 11H basis set group => 2
Atom 12H basis set group => 2
Atom 13H basis set group => 2
Atom 14H basis set group => 2
Atom 15H basis set group => 2
Atom 16H basis set group => 2
Atom 17H basis set group => 2
Atom 18H basis set group => 2
Atom 19H basis set group => 2
Atom 20H basis set group => 2
Atom 21H basis set group => 2
Atom 22H basis set group => 2
Atom 23H basis set group => 2
---------------------------------
AUXILIARY/J BASIS SET INFORMATION
---------------------------------
There are 2 groups of distinct atoms
Group 1 Type C : 12s5p4d2f1g contracted to 6s4p3d1f1g pattern {711111/2111/211/2/1}
Group 2 Type H : 5s2p1d contracted to 3s1p1d pattern {311/2/1}
Atom 0C basis set group => 1
Atom 1C basis set group => 1
Atom 2C basis set group => 1
Atom 3C basis set group => 1
Atom 4C basis set group => 1
Atom 5C basis set group => 1
Atom 6C basis set group => 1
Atom 7C basis set group => 1
Atom 8C basis set group => 1
Atom 9C basis set group => 1
Atom 10H basis set group => 2
Atom 11H basis set group => 2
Atom 12H basis set group => 2
Atom 13H basis set group => 2
Atom 14H basis set group => 2
Atom 15H basis set group => 2
Atom 16H basis set group => 2
Atom 17H basis set group => 2
Atom 18H basis set group => 2
Atom 19H basis set group => 2
Atom 20H basis set group => 2
Atom 21H basis set group => 2
Atom 22H basis set group => 2
Atom 23H basis set group => 2
************************************************************
* Program running with 10 parallel MPI-processes *
* working on a common directory *
************************************************************
------------------------------------------------------------------------------
ORCA STARTUP CALCULATIONS
-- RI-GTO INTEGRALS CHOSEN --
------------------------------------------------------------------------------
------------------------------------------------------------------------------
___
/ \ - P O W E R E D B Y -
/ \
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| | | | | | | / \ | _ \ | | / |
\ \/ | | | | / \ | | | | | | / /
/ \ \ | |__| | / /\ \ | |_| | | |/ /
| | | | __ | / /__\ \ | / | \
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\ / | | | | | | | | | |\ \ | | \ \
\___/ |_| |_| |__| |__| |_| \__\ |__| \__/
- O R C A' S B I G F R I E N D -
&
- I N T E G R A L F E E D E R -
v1 FN, 2020, v2 2021, v3 2022-2024
------------------------------------------------------------------------------
----------------------
SHARK INTEGRAL PACKAGE
----------------------
Number of atoms ... 24
Number of basis functions ... 210
Number of shells ... 102
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 ... 644
# of shells in Aux-J ... 220
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 = 102
=> 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 ... 5253
Shell pairs after pre-screening ... 4688
Total number of primitive shell pairs ... 18317
Primitive shell pairs kept ... 11827
la=0 lb=0: 1557 shell pairs
la=1 lb=0: 1766 shell pairs
la=1 lb=1: 526 shell pairs
la=2 lb=0: 502 shell pairs
la=2 lb=1: 292 shell pairs
la=2 lb=2: 45 shell pairs
Checking whether 4 symmetric matrices of dimension 210 fit in memory
:Max Core in MB = 4096.00
MB in use = 9.28
MB left = 4086.72
MB needed = 0.68
Data fit in memory = YES
Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.0 sec)
Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 498.573496181061 Eh
Diagonalization of the overlap matrix:
Smallest eigenvalue ... 5.847e-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 ... 104556
Total number of batches ... 1647
Average number of points per batch ... 63
Average number of grid points per atom ... 4356
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: 27.2 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 .... 644
General Settings:
Integral files IntName .... orca
Hartree-Fock type HFTyp .... RHF
Total Charge Charge .... 0
Multiplicity Mult .... 1
Number of Electrons NEL .... 74
Basis Dimension Dim .... 210
Nuclear Repulsion ENuc .... 498.5734961811 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 = 73.990801801
EX = -55.284619697
EC = -2.432370103
EX+EC = -57.716989800
Transforming the Hamiltonian ... done ( 0.0 sec)
Diagonalizing the Hamiltonian ... done ( 0.0 sec)
Back transforming the eigenvectors ... done ( 0.0 sec)
Now organizing SCF variables ... done
------------------
INITIAL GUESS DONE ( 0.1 sec)
------------------
**** ENERGY FILE WAS UPDATED (orca.en.tmp) ****
Finished Guess after 0.5 sec
Maximum memory used throughout the entire GUESS-calculation: 12.2 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 -388.3608255887504583 0.00e+00 9.53e-03 6.15e-02 1.27e-01 0.700 0.2
2 -388.4749216712707494 -1.14e-01 6.95e-03 3.78e-02 6.66e-02 0.700 0.1
***Turning on AO-DIIS***
3 -388.5170777023838582 -4.22e-02 2.83e-03 1.24e-02 2.41e-02 0.700 0.1
4 -388.5415535114726708 -2.45e-02 4.54e-03 2.29e-02 9.28e-03 0.000 0.1
5 -388.5958898689158332 -5.43e-02 1.10e-03 6.45e-03 6.41e-03 0.000 0.1
*** Initializing SOSCF ***
---------------------------------------S-O-S-C-F--------------------------------------
Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec)
--------------------------------------------------------------------------------------
6 -388.5963478728540395 -4.58e-04 4.17e-04 3.17e-03 1.18e-03 0.1
*** Restarting incremental Fock matrix formation ***
7 -388.5963774732794036 -2.96e-05 2.80e-04 2.03e-03 2.40e-04 0.1
8 -388.5963749295461866 2.54e-06 1.09e-04 1.65e-03 7.40e-04 0.1
9 -388.5963801024339546 -5.17e-06 1.35e-04 8.46e-04 2.75e-04 0.1
10 -388.5963796756020656 4.27e-07 5.48e-05 6.08e-04 1.72e-04 0.1
11 -388.5963810423696714 -1.37e-06 5.43e-05 4.16e-04 9.44e-05 0.1
12 -388.5963806727297651 3.70e-07 3.31e-05 2.21e-04 1.60e-04 0.1
13 -388.5963811784743029 -5.06e-07 8.47e-06 6.03e-05 9.07e-06 0.1
14 -388.5963811726844597 5.79e-09 3.92e-06 3.00e-05 2.22e-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 : -388.59638118068324 Eh -10574.24512 eV
Components:
Nuclear Repulsion : 498.57349618106082 Eh 13566.87456 eV
Electronic Energy : -887.16987736174406 Eh -24141.11967 eV
One Electron Energy: -1511.18984644014131 Eh -41121.56630 eV
Two Electron Energy: 624.01996907839725 Eh 16980.44663 eV
Virial components:
Potential Energy : -773.22151057337146 Eh -21040.42698 eV
Kinetic Energy : 384.62512939268822 Eh 10466.18186 eV
Virial Ratio : 2.01032499305042
DFT components:
N(Alpha) : 36.999902887026 electrons
N(Beta) : 36.999902887026 electrons
N(Total) : 73.999805774052 electrons
E(X) : -56.482341943284 Eh
E(C) : -2.442818699081 Eh
E(XC) : -58.925160642366 Eh
---------------
SCF CONVERGENCE
---------------
Last Energy change ... -5.7898e-09 Tolerance : 1.0000e-08
Last MAX-Density change ... 3.0024e-05 Tolerance : 1.0000e-07
Last RMS-Density change ... 3.9199e-06 Tolerance : 5.0000e-09
Last DIIS Error ... 1.1781e-03 Tolerance : 5.0000e-07
Last Orbital Gradient ... 2.2226e-05 Tolerance : 1.0000e-05
Last Orbital Rotation ... 3.6590e-05 Tolerance : 1.0000e-05
----------------
ORBITAL ENERGIES
----------------
NO OCC E(Eh) E(eV)
0 2.0000 -9.899183 -269.3705
1 2.0000 -9.899137 -269.3692
2 2.0000 -9.895192 -269.2619
3 2.0000 -9.890163 -269.1250
4 2.0000 -9.889762 -269.1141
5 2.0000 -9.887648 -269.0566
6 2.0000 -9.887126 -269.0424
7 2.0000 -9.885594 -269.0007
8 2.0000 -9.885467 -268.9972
9 2.0000 -9.883793 -268.9517
10 2.0000 -0.776919 -21.1410
11 2.0000 -0.725460 -19.7408
12 2.0000 -0.686774 -18.6881
13 2.0000 -0.666461 -18.1353
14 2.0000 -0.632524 -17.2119
15 2.0000 -0.554514 -15.0891
16 2.0000 -0.548524 -14.9261
17 2.0000 -0.502110 -13.6631
18 2.0000 -0.485980 -13.2242
19 2.0000 -0.464568 -12.6415
20 2.0000 -0.447408 -12.1746
21 2.0000 -0.423251 -11.5172
22 2.0000 -0.407818 -11.0973
23 2.0000 -0.382254 -10.4017
24 2.0000 -0.370153 -10.0724
25 2.0000 -0.362933 -9.8759
26 2.0000 -0.341366 -9.2891
27 2.0000 -0.337894 -9.1946
28 2.0000 -0.335793 -9.1374
29 2.0000 -0.331912 -9.0318
30 2.0000 -0.306052 -8.3281
31 2.0000 -0.289529 -7.8785
32 2.0000 -0.280657 -7.6371
33 2.0000 -0.273066 -7.4305
34 2.0000 -0.265079 -7.2132
35 2.0000 -0.208544 -5.6748
36 2.0000 -0.196575 -5.3491
37 0.0000 -0.050682 -1.3791
38 0.0000 -0.013016 -0.3542
39 0.0000 0.029459 0.8016
40 0.0000 0.041296 1.1237
41 0.0000 0.047915 1.3038
42 0.0000 0.059729 1.6253
43 0.0000 0.071531 1.9465
44 0.0000 0.079302 2.1579
45 0.0000 0.088764 2.4154
46 0.0000 0.100433 2.7329
47 0.0000 0.113400 3.0858
*Only the first 10 virtual orbitals were printed.
********************************
* MULLIKEN POPULATION ANALYSIS *
********************************
-----------------------
MULLIKEN ATOMIC CHARGES
-----------------------
0 C : -0.111591
1 C : 0.137273
2 C : -0.071636
3 C : -0.085852
4 C : -0.050708
5 C : 0.013184
6 C : -0.007084
7 C : -0.012086
8 C : 0.134468
9 C : -0.079877
10 H : -0.008198
11 H : 0.000733
12 H : 0.021450
13 H : 0.040179
14 H : 0.024318
15 H : 0.018134
16 H : -0.028020
17 H : -0.001275
18 H : -0.010122
19 H : 0.016025
20 H : 0.020798
21 H : 0.023205
22 H : 0.028742
23 H : -0.012059
Sum of atomic charges: -0.0000000
--------------------------------
MULLIKEN REDUCED ORBITAL CHARGES
--------------------------------
0 C s : 3.201583 s : 3.201583
pz : 0.974901 p : 2.876659
px : 0.898609
py : 1.003148
dz2 : 0.005877 d : 0.033350
dxz : 0.004922
dyz : 0.006894
dx2y2 : 0.008246
dxy : 0.007411
1 C s : 2.929224 s : 2.929224
pz : 0.992735 p : 2.900250
px : 0.954773
py : 0.952742
dz2 : 0.007504 d : 0.033254
dxz : 0.006472
dyz : 0.005925
dx2y2 : 0.007597
dxy : 0.005756
2 C s : 3.062536 s : 3.062536
pz : 0.978844 p : 2.974635
px : 0.991091
py : 1.004700
dz2 : 0.007807 d : 0.034465
dxz : 0.005522
dyz : 0.005300
dx2y2 : 0.007691
dxy : 0.008144
3 C s : 2.997894 s : 2.997894
pz : 1.034073 p : 3.043799
px : 1.001534
py : 1.008192
dz2 : 0.010489 d : 0.044159
dxz : 0.006713
dyz : 0.006535
dx2y2 : 0.010454
dxy : 0.009969
4 C s : 3.222812 s : 3.222812
pz : 0.979835 p : 2.794775
px : 0.933121
py : 0.881818
dz2 : 0.004145 d : 0.033122
dxz : 0.005950
dyz : 0.003306
dx2y2 : 0.009978
dxy : 0.009743
5 C s : 3.142120 s : 3.142120
pz : 0.985032 p : 2.811337
px : 0.880592
py : 0.945712
dz2 : 0.004118 d : 0.033359
dxz : 0.005988
dyz : 0.003523
dx2y2 : 0.009562
dxy : 0.010167
6 C s : 3.164925 s : 3.164925
pz : 0.963997 p : 2.808470
px : 0.945433
py : 0.899041
dz2 : 0.004076 d : 0.033689
dxz : 0.005807
dyz : 0.003775
dx2y2 : 0.010496
dxy : 0.009536
7 C s : 3.106472 s : 3.106472
pz : 1.009604 p : 2.882040
px : 0.912081
py : 0.960354
dz2 : 0.002604 d : 0.023575
dxz : 0.002553
dyz : 0.003146
dx2y2 : 0.008041
dxy : 0.007232
8 C s : 2.869336 s : 2.869336
pz : 0.983807 p : 2.961138
px : 0.962356
py : 1.014975
dz2 : 0.005084 d : 0.035058
dxz : 0.007676
dyz : 0.007536
dx2y2 : 0.007954
dxy : 0.006807
9 C s : 3.159843 s : 3.159843
pz : 0.964865 p : 2.885529
px : 0.963536
py : 0.957128
dz2 : 0.003751 d : 0.034506
dxz : 0.006430
dyz : 0.006965
dx2y2 : 0.008399
dxy : 0.008960
10 H s : 0.985367 s : 0.985367
pz : 0.005417 p : 0.022831
px : 0.011919
py : 0.005495
11 H s : 0.976955 s : 0.976955
pz : 0.004320 p : 0.022312
px : 0.005238
py : 0.012753
12 H s : 0.955031 s : 0.955031
pz : 0.011444 p : 0.023519
px : 0.005108
py : 0.006967
13 H s : 0.938169 s : 0.938169
pz : 0.012939 p : 0.021652
px : 0.004576
py : 0.004137
14 H s : 0.954062 s : 0.954062
pz : 0.006327 p : 0.021621
px : 0.007279
py : 0.008015
15 H s : 0.960778 s : 0.960778
pz : 0.012541 p : 0.021088
px : 0.004288
py : 0.004259
16 H s : 1.003815 s : 1.003815
pz : 0.005681 p : 0.024204
px : 0.005680
py : 0.012843
17 H s : 0.976170 s : 0.976170
pz : 0.005612 p : 0.025105
px : 0.006976
py : 0.012518
18 H s : 0.986890 s : 0.986890
pz : 0.005104 p : 0.023232
px : 0.005827
py : 0.012301
19 H s : 0.959193 s : 0.959193
pz : 0.005742 p : 0.024783
px : 0.007105
py : 0.011935
20 H s : 0.954928 s : 0.954928
pz : 0.005841 p : 0.024274
px : 0.013751
py : 0.004682
21 H s : 0.954698 s : 0.954698
pz : 0.009946 p : 0.022097
px : 0.006424
py : 0.005727
22 H s : 0.949228 s : 0.949228
pz : 0.007370 p : 0.022031
px : 0.004763
py : 0.009898
23 H s : 0.988572 s : 0.988572
pz : 0.009468 p : 0.023487
px : 0.006892
py : 0.007127
*******************************
* LOEWDIN POPULATION ANALYSIS *
*******************************
----------------------
LOEWDIN ATOMIC CHARGES
----------------------
0 C : -0.046738
1 C : -0.039201
2 C : -0.036067
3 C : -0.051369
4 C : -0.018239
5 C : -0.041180
6 C : -0.024534
7 C : -0.057281
8 C : -0.039890
9 C : -0.046200
10 H : 0.023679
11 H : 0.026499
12 H : 0.031226
13 H : 0.032375
14 H : 0.024517
15 H : 0.036776
16 H : 0.015410
17 H : 0.028368
18 H : 0.026414
19 H : 0.022682
20 H : 0.024135
21 H : 0.041079
22 H : 0.044681
23 H : 0.022858
-------------------------------
LOEWDIN REDUCED ORBITAL CHARGES
-------------------------------
0 C s : 2.876180 s : 2.876180
pz : 1.004885 p : 3.082731
px : 1.017609
py : 1.060237
dz2 : 0.013667 d : 0.087828
dxz : 0.013174
dyz : 0.018299
dx2y2 : 0.020623
dxy : 0.022066
1 C s : 2.835965 s : 2.835965
pz : 1.046859 p : 3.116642
px : 1.028192
py : 1.041592
dz2 : 0.018935 d : 0.086594
dxz : 0.017011
dyz : 0.015904
dx2y2 : 0.021359
dxy : 0.013384
2 C s : 2.849864 s : 2.849864
pz : 1.050878 p : 3.099104
px : 1.018538
py : 1.029688
dz2 : 0.021460 d : 0.087100
dxz : 0.013128
dyz : 0.012095
dx2y2 : 0.020828
dxy : 0.019588
3 C s : 2.827459 s : 2.827459
pz : 1.039989 p : 3.111365
px : 1.033323
py : 1.038053
dz2 : 0.028573 d : 0.112545
dxz : 0.015564
dyz : 0.014495
dx2y2 : 0.029194
dxy : 0.024720
4 C s : 2.866843 s : 2.866843
pz : 0.978394 p : 3.061750
px : 1.028571
py : 1.054785
dz2 : 0.009263 d : 0.089646
dxz : 0.013611
dyz : 0.008765
dx2y2 : 0.030297
dxy : 0.027710
5 C s : 2.863701 s : 2.863701
pz : 0.993013 p : 3.086034
px : 1.030967
py : 1.062054
dz2 : 0.009383 d : 0.091445
dxz : 0.014538
dyz : 0.009274
dx2y2 : 0.029211
dxy : 0.029039
6 C s : 2.871542 s : 2.871542
pz : 0.966945 p : 3.062685
px : 1.038160
py : 1.057580
dz2 : 0.009218 d : 0.090308
dxz : 0.013882
dyz : 0.009720
dx2y2 : 0.030375
dxy : 0.027114
7 C s : 2.885671 s : 2.885671
pz : 1.003813 p : 3.105778
px : 1.041197
py : 1.060769
dz2 : 0.006101 d : 0.065832
dxz : 0.006780
dyz : 0.008305
dx2y2 : 0.023219
dxy : 0.021428
8 C s : 2.831076 s : 2.831076
pz : 1.050544 p : 3.115110
px : 1.031763
py : 1.032803
dz2 : 0.011275 d : 0.093705
dxz : 0.021207
dyz : 0.021871
dx2y2 : 0.019577
dxy : 0.019774
9 C s : 2.860247 s : 2.860247
pz : 1.014291 p : 3.093086
px : 1.018926
py : 1.059868
dz2 : 0.009668 d : 0.092868
dxz : 0.015977
dyz : 0.018942
dx2y2 : 0.022893
dxy : 0.025387
10 H s : 0.906939 s : 0.906939
pz : 0.017100 p : 0.069382
px : 0.035936
py : 0.016346
11 H s : 0.906196 s : 0.906196
pz : 0.012646 p : 0.067305
px : 0.016354
py : 0.038305
12 H s : 0.898289 s : 0.898289
pz : 0.034831 p : 0.070485
px : 0.014773
py : 0.020880
13 H s : 0.901150 s : 0.901150
pz : 0.040722 p : 0.066474
px : 0.012734
py : 0.013019
14 H s : 0.909373 s : 0.909373
pz : 0.018171 p : 0.066110
px : 0.023257
py : 0.024682
15 H s : 0.898841 s : 0.898841
pz : 0.038057 p : 0.064383
px : 0.013438
py : 0.012888
16 H s : 0.909922 s : 0.909922
pz : 0.017498 p : 0.074669
px : 0.019546
py : 0.037626
17 H s : 0.898407 s : 0.898407
pz : 0.015873 p : 0.073226
px : 0.020726
py : 0.036626
18 H s : 0.905037 s : 0.905037
pz : 0.014629 p : 0.068549
px : 0.017945
py : 0.035976
19 H s : 0.904842 s : 0.904842
pz : 0.016820 p : 0.072476
px : 0.021174
py : 0.034481
20 H s : 0.904684 s : 0.904684
pz : 0.017183 p : 0.071181
px : 0.040796
py : 0.013201
21 H s : 0.895687 s : 0.895687
pz : 0.029671 p : 0.063234
px : 0.017976
py : 0.015587
22 H s : 0.892781 s : 0.892781
pz : 0.020236 p : 0.062537
px : 0.013274
py : 0.029027
23 H s : 0.906672 s : 0.906672
pz : 0.028214 p : 0.070469
px : 0.021965
py : 0.020290
*****************************
* MAYER POPULATION ANALYSIS *
*****************************
NA - Mulliken gross atomic population
ZA - Total nuclear charge
QA - Mulliken gross atomic charge
VA - Mayer's total valence
BVA - Mayer's bonded valence
FA - Mayer's free valence
ATOM NA ZA QA VA BVA FA
0 C 6.1116 6.0000 -0.1116 4.0297 4.0297 -0.0000
1 C 5.8627 6.0000 0.1373 3.9437 3.9437 -0.0000
2 C 6.0716 6.0000 -0.0716 4.1539 4.1539 -0.0000
3 C 6.0859 6.0000 -0.0859 4.1250 4.1250 -0.0000
4 C 6.0507 6.0000 -0.0507 3.9200 3.9200 0.0000
5 C 5.9868 6.0000 0.0132 3.9233 3.9233 -0.0000
6 C 6.0071 6.0000 -0.0071 3.9913 3.9913 0.0000
7 C 6.0121 6.0000 -0.0121 3.9015 3.9015 -0.0000
8 C 5.8655 6.0000 0.1345 3.8757 3.8757 -0.0000
9 C 6.0799 6.0000 -0.0799 4.0482 4.0482 -0.0000
10 H 1.0082 1.0000 -0.0082 0.9819 0.9819 -0.0000
11 H 0.9993 1.0000 0.0007 0.9762 0.9762 -0.0000
12 H 0.9786 1.0000 0.0214 0.9879 0.9879 -0.0000
13 H 0.9598 1.0000 0.0402 0.9803 0.9803 -0.0000
14 H 0.9757 1.0000 0.0243 0.9727 0.9727 -0.0000
15 H 0.9819 1.0000 0.0181 0.9723 0.9723 -0.0000
16 H 1.0280 1.0000 -0.0280 0.9892 0.9892 0.0000
17 H 1.0013 1.0000 -0.0013 1.0088 1.0088 -0.0000
18 H 1.0101 1.0000 -0.0101 0.9846 0.9846 0.0000
19 H 0.9840 1.0000 0.0160 0.9844 0.9844 -0.0000
20 H 0.9792 1.0000 0.0208 0.9743 0.9743 0.0000
21 H 0.9768 1.0000 0.0232 0.9926 0.9926 0.0000
22 H 0.9713 1.0000 0.0287 0.9796 0.9796 0.0000
23 H 1.0121 1.0000 -0.0121 0.9826 0.9826 -0.0000
Mayer bond orders larger than 0.100000
B( 0-C , 1-C ) : 1.0395 B( 0-C , 9-C ) : 1.8942 B( 0-C , 10-H ) : 0.9654
B( 1-C , 2-C ) : 1.0582 B( 1-C , 11-H ) : 0.9168 B( 1-C , 12-H ) : 0.9130
B( 2-C , 3-C ) : 1.1405 B( 2-C , 13-H ) : 0.9167 B( 2-C , 14-H ) : 0.9108
B( 3-C , 4-C ) : 0.9866 B( 3-C , 8-C ) : 1.0182 B( 3-C , 15-H ) : 0.8670
B( 4-C , 5-C ) : 1.8046 B( 4-C , 7-C ) : 0.1368 B( 4-C , 16-H ) : 0.9803
B( 5-C , 6-C ) : 1.1062 B( 5-C , 17-H ) : 0.9309 B( 6-C , 7-C ) : 1.8745
B( 6-C , 18-H ) : 0.9745 B( 7-C , 19-H ) : 0.9413 B( 7-C , 20-H ) : 0.9420
B( 8-C , 9-C ) : 1.0776 B( 8-C , 21-H ) : 0.9067 B( 8-C , 22-H ) : 0.8921
B( 9-C , 23-H ) : 0.9624
-------
TIMINGS
-------
Total SCF time: 0 days 0 hours 0 min 2 sec
Total time .... 2.128 sec
Sum of individual times .... 2.024 sec ( 95.1%)
SCF preparation .... 0.390 sec ( 18.3%)
Fock matrix formation .... 1.460 sec ( 68.6%)
Startup .... 0.003 sec ( 0.2% of F)
Split-RI-J .... 0.505 sec ( 34.6% of F)
XC integration .... 0.982 sec ( 67.3% of F)
XC Preparation .... 0.000 sec ( 0.0% of XC)
Basis function eval. .... 0.294 sec ( 29.9% of XC)
Density eval. .... 0.181 sec ( 18.5% of XC)
XC-Functional eval. .... 0.049 sec ( 5.0% of XC)
XC-Potential eval. .... 0.218 sec ( 22.2% of XC)
Diagonalization .... 0.000 sec ( 0.0%)
Density matrix formation .... 0.018 sec ( 0.9%)
Total Energy calculation .... 0.010 sec ( 0.5%)
Population analysis .... 0.008 sec ( 0.4%)
Orbital Transformation .... 0.014 sec ( 0.7%)
Orbital Orthonormalization .... 0.000 sec ( 0.0%)
DIIS solution .... 0.070 sec ( 3.3%)
SOSCF solution .... 0.054 sec ( 2.5%)
Finished LeanSCF after 2.1 sec
Maximum memory used throughout the entire LEANSCF-calculation: 13.3 MB
-------------------------------------------------------------------------------
DFT DISPERSION CORRECTION
DFTD4 V3.4.0
-------------------------------------------------------------------------------
The PBE functional is recognized
Active option DFTDOPT ... 5
------------------------- ----------------
Dispersion correction -0.023981344
------------------------- ----------------
------------------------- --------------------
FINAL SINGLE POINT ENERGY -388.620362524807
------------------------- --------------------
************************************************************
* 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 C : -0.000432335 0.000112917 0.000080861
2 C : -0.000275916 0.000298205 -0.000205669
3 C : -0.000060434 0.000318895 -0.000080428
4 C : 0.000015917 -0.000126872 -0.000175275
5 C : 0.000297675 -0.000242909 -0.000132508
6 C : 0.000374393 0.000074491 0.000039020
7 C : 0.000360773 -0.000012152 0.000077112
8 C : 0.000302200 0.000162637 0.000135245
9 C : -0.000129130 -0.000410668 0.000070904
10 C : -0.000378015 -0.000207075 0.000207764
11 H : -0.000120592 0.000030653 0.000033973
12 H : -0.000067670 0.000108160 -0.000043293
13 H : -0.000081047 0.000070258 -0.000070857
14 H : -0.000057940 0.000081466 0.000016504
15 H : -0.000007159 0.000130681 -0.000069054
16 H : 0.000033173 -0.000044572 -0.000095076
17 H : 0.000079244 -0.000086150 -0.000036221
18 H : 0.000102921 0.000043227 0.000026608
19 H : 0.000077496 -0.000007625 0.000016384
20 H : 0.000080361 0.000038268 0.000035610
21 H : 0.000052739 0.000020201 0.000021974
22 H : -0.000034270 -0.000131247 0.000068515
23 H : -0.000038767 -0.000154173 -0.000003617
24 H : -0.000093618 -0.000066618 0.000081525
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 ... 0.0013370413
RMS gradient ... 0.0001575718
MAX gradient ... 0.0004323353
------------------
CARTESIAN GRADIENT
------------------
1 C : 0.002491538 -0.010561602 0.021046919
2 C : -0.002136011 -0.012431269 -0.032961696
3 C : 0.008829800 -0.006821014 0.014685782
4 C : -0.024027827 -0.021354201 0.017703676
5 C : 0.019396902 -0.009173966 0.001892694
6 C : -0.021790112 0.017395776 -0.000519457
7 C : 0.018253585 -0.020566966 -0.002434345
8 C : -0.004534658 0.016819842 0.004549130
9 C : 0.000213066 0.042728301 -0.010170830
10 C : 0.018643465 0.009069967 -0.013535013
11 H : 0.005831898 -0.000709529 -0.002622066
12 H : 0.008951139 -0.003726588 0.010476000
13 H : 0.005228990 -0.005556214 0.017738579
14 H : -0.008914706 -0.004102605 0.004671484
15 H : -0.001675432 0.001797189 -0.003363111
16 H : 0.000499970 0.000823488 -0.003152417
17 H : -0.011885365 0.026195988 0.005181165
18 H : -0.002783420 -0.014037728 -0.005773252
19 H : -0.005073695 0.013620924 0.003353965
20 H : -0.000522442 -0.019360434 -0.006769873
21 H : -0.012107084 -0.006739150 -0.005495076
22 H : 0.003739909 -0.000235171 0.003534496
23 H : -0.001104104 -0.004026810 -0.007324756
24 H : 0.004474592 0.010951771 -0.010711998
Difference to translation invariance:
: -0.0000000000 -0.0000000000 -0.0000000000
Difference to rotation invariance:
: 0.0000059303 0.0001870699 -0.0002949482
Norm of the Cartesian gradient ... 0.1069496444
RMS gradient ... 0.0126041365
MAX gradient ... 0.0427283015
-------
TIMINGS
-------
Total SCF gradient time .... 0.721 sec
Densities .... 0.001 sec ( 0.1%)
One electron gradient .... 0.042 sec ( 5.8%)
RI-J Coulomb gradient .... 0.144 sec ( 20.0%)
XC gradient .... 0.500 sec ( 69.3%)
Maximum memory used throughout the entire SCFGRAD-calculation: 32.2 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 .... 24
Number of internal coordinates .... 115
Current Energy .... -388.620362525 Eh
Current gradient norm .... 0.106949644 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 .... 0.926298032
Lowest eigenvalues of augmented Hessian:
-0.033079517 0.013786997 0.015855686 0.016154945 0.023326183
Length of the computed step .... 0.406771522
Warning: the length of the step is outside the trust region - taking restricted step instead
The input lambda is .... 0.012779
iter: 5 x= -0.032098 g= 10.622818 f(x)= 0.192908
iter: 10 x= -0.075237 g= 0.924007 f(x)= 0.000001
The output lambda is .... -0.075237 (12 iterations)
The final length of the internal step .... 0.300000000
Converting the step to Cartesian space:
Initial RMS(Int)= 0.0279751442
Transforming coordinates:
Iter 0: RMS(Cart)= 0.1348329606 RMS(Int)= 1.0148634198
Iter 5: RMS(Cart)= 0.0000001020 RMS(Int)= 0.0000000579
done
Storing new coordinates .... done
.--------------------.
----------------------|Geometry convergence|-------------------------
Item value Tolerance Converged
---------------------------------------------------------------------
RMS gradient 0.0102754100 0.0001000000 NO
MAX gradient 0.0465360534 0.0003000000 NO
RMS step 0.0279751442 0.0020000000 NO
MAX step 0.0909900942 0.0040000000 NO
-------------------------------------------------------------------------
........................................................
Max(Bonds) 0.0481 Max(Angles) 2.94
Max(Dihed) 3.88 Max(Improp) 0.00
---------------------------------------------------------------------
The optimization has not yet converged - more geometry cycles are needed
---------------------------------------------------------------------------
Redundant Internal Coordinates
(Angstroem and degrees)
Definition Value dE/dq Step New-Value
----------------------------------------------------------------------------
1. B(C 1,C 0) 1.5088 -0.011208 0.0123 1.5211
2. B(C 2,C 1) 1.5357 -0.015859 0.0197 1.5554
3. B(C 3,C 2) 1.5150 -0.018417 0.0203 1.5354
4. B(C 4,C 3) 1.4905 -0.022211 0.0232 1.5136
5. B(C 5,C 4) 1.3347 -0.030695 0.0193 1.3541
6. B(C 6,C 5) 1.4578 -0.003043 0.0029 1.4606
7. B(C 7,C 6) 1.3431 -0.018983 0.0123 1.3554
8. B(C 8,C 3) 1.4887 -0.046536 0.0481 1.5369
9. B(C 9,C 8) 1.4689 -0.025333 0.0247 1.4936
10. B(C 9,C 0) 1.3279 -0.029134 0.0179 1.3457
11. B(H 10,C 0) 1.0918 -0.006204 0.0076 1.0994
12. B(H 11,C 1) 1.0970 -0.006240 0.0077 1.1047
13. B(H 12,C 1) 1.0886 -0.012554 0.0152 1.1038
14. B(H 13,C 2) 1.1151 0.004482 -0.0059 1.1092
15. B(H 14,C 2) 1.1105 0.001788 -0.0023 1.1082
16. B(H 15,C 3) 1.1217 0.002940 -0.0039 1.1177
17. B(H 16,C 4) 1.0647 -0.029213 0.0329 1.0975
18. B(H 17,C 5) 1.0815 -0.012138 0.0144 1.0959
19. B(H 18,C 6) 1.0811 -0.014861 0.0176 1.0987
20. B(H 19,C 7) 1.0760 -0.017124 0.0199 1.0959
21. B(H 20,C 7) 1.0820 -0.012041 0.0143 1.0963
22. B(H 21,C 8) 1.1231 0.004725 -0.0063 1.1167
23. B(H 22,C 8) 1.1295 0.007580 -0.0104 1.1191
24. B(H 23,C 9) 1.0828 -0.015205 0.0181 1.1009
25. A(C 9,C 0,H 10) 123.12 0.006849 -0.99 122.13
26. A(C 1,C 0,H 10) 121.34 0.003493 -0.60 120.74
27. A(C 1,C 0,C 9) 115.54 -0.010342 1.59 117.14
28. A(C 0,C 1,C 2) 103.57 -0.004430 1.89 105.47
29. A(H 11,C 1,H 12) 116.70 0.010165 -2.80 113.90
30. A(C 0,C 1,H 11) 111.87 -0.000342 0.27 112.14
31. A(C 0,C 1,H 12) 108.84 0.001362 -0.55 108.29
32. A(C 2,C 1,H 12) 107.87 -0.001385 0.16 108.03
33. A(C 2,C 1,H 11) 107.08 -0.007406 1.66 108.74
34. A(H 13,C 2,H 14) 112.39 0.002307 -0.86 111.53
35. A(C 3,C 2,H 14) 112.13 0.002182 -0.41 111.72
36. A(C 1,C 2,H 14) 109.84 -0.002783 0.78 110.62
37. A(C 1,C 2,C 3) 104.93 -0.008925 1.74 106.68
38. A(C 3,C 2,H 13) 111.05 0.005205 -1.25 109.80
39. A(C 1,C 2,H 13) 106.04 0.001004 0.26 106.30
40. A(C 2,C 3,C 4) 111.95 -0.014684 2.80 114.75
41. A(C 2,C 3,H 15) 106.01 0.002398 -0.50 105.51
42. A(C 8,C 3,H 15) 109.92 0.001385 -0.78 109.13
43. A(C 4,C 3,C 8) 112.86 0.006742 -1.10 111.76
44. A(C 2,C 3,C 8) 109.38 0.002049 0.21 109.59
45. A(C 4,C 3,H 15) 106.45 0.002045 -0.68 105.77
46. A(C 5,C 4,H 16) 120.57 0.012998 -1.52 119.06
47. A(C 3,C 4,H 16) 117.25 0.011377 -1.42 115.83
48. A(C 3,C 4,C 5) 122.18 -0.024375 2.94 125.12
49. A(C 6,C 5,H 17) 120.81 0.012667 -1.67 119.13
50. A(C 4,C 5,H 17) 116.90 -0.006800 0.95 117.84
51. A(C 4,C 5,C 6) 122.30 -0.005867 0.72 123.02
52. A(C 5,C 6,H 18) 119.20 0.011035 -1.37 117.83
53. A(C 5,C 6,C 7) 118.71 -0.019355 2.32 121.03
54. A(C 7,C 6,H 18) 122.09 0.008320 -0.94 121.14
55. A(H 19,C 7,H 20) 124.86 0.013642 -1.98 122.87
56. A(C 6,C 7,H 20) 119.36 -0.004320 0.67 120.03
57. A(C 6,C 7,H 19) 115.79 -0.009322 1.32 117.10
58. A(H 21,C 8,H 22) 104.56 0.002963 -0.78 103.77
59. A(C 3,C 8,C 9) 115.33 0.000260 0.44 115.76
60. A(C 9,C 8,H 22) 109.50 0.001106 -0.30 109.20
61. A(C 3,C 8,H 22) 109.31 -0.001466 0.17 109.48
62. A(C 9,C 8,H 21) 108.44 -0.000254 -0.01 108.43
63. A(C 3,C 8,H 21) 109.16 -0.002330 0.37 109.53
64. A(C 0,C 9,C 8) 125.01 0.007889 -0.59 124.42
65. A(C 8,C 9,H 23) 118.13 0.001008 -0.36 117.77
66. A(C 0,C 9,H 23) 116.87 -0.008897 0.94 117.81
67. D(H 11,C 1,C 0,C 9) -159.07 0.004709 -0.63 -159.70
68. D(H 12,C 1,C 0,C 9) 70.50 -0.009719 3.34 73.85
69. D(C 2,C 1,C 0,C 9) -44.08 -0.006565 2.48 -41.60
70. D(H 11,C 1,C 0,H 10) 20.93 0.005555 -1.20 19.73
71. D(C 2,C 1,C 0,H 10) 135.92 -0.005720 1.91 137.83
72. D(C 3,C 2,C 1,H 11) -166.54 0.000832 -1.61 -168.15
73. D(H 13,C 2,C 1,H 12) -157.79 0.005515 -3.40 -161.19
74. D(H 13,C 2,C 1,C 0) -42.52 0.004390 -3.06 -45.58
75. D(C 3,C 2,C 1,H 12) -40.18 0.007730 -3.88 -44.07
76. D(C 3,C 2,C 1,C 0) 75.09 0.006606 -3.55 71.54
77. D(H 13,C 2,C 1,H 11) 75.85 -0.001383 -1.12 74.73
78. D(C 4,C 3,C 2,H 14) 53.22 0.001684 0.10 53.32
79. D(C 8,C 3,C 2,C 1) -61.74 -0.006341 2.66 -59.08
80. D(C 4,C 3,C 2,C 1) 172.40 -0.005992 1.90 174.30
81. D(C 4,C 3,C 2,H 13) -73.45 -0.007230 2.56 -70.88
82. D(C 8,C 3,C 2,H 14) 179.07 0.001334 0.86 179.94
83. D(C 8,C 3,C 2,H 13) 52.41 -0.007580 3.32 55.73
84. D(H 16,C 4,C 3,C 8) 60.00 0.002355 -0.97 59.03
85. D(H 16,C 4,C 3,C 2) -176.07 -0.001174 0.65 -175.42
86. D(C 5,C 4,C 3,H 15) 119.34 -0.004502 1.32 120.66
87. D(C 5,C 4,C 3,C 8) -120.00 0.002570 -0.76 -120.76
88. D(C 5,C 4,C 3,C 2) 3.93 -0.000960 0.86 4.79
89. D(H 17,C 5,C 4,H 16) -180.00 -0.000017 0.18 -179.82
90. D(H 17,C 5,C 4,C 3) 0.00 -0.000238 -0.04 -0.04
91. D(C 6,C 5,C 4,H 16) 0.00 0.000179 0.07 0.07
92. D(C 6,C 5,C 4,C 3) -180.00 -0.000043 -0.15 -180.15
93. D(H 18,C 6,C 5,H 17) 180.00 0.000062 -0.03 179.97
94. D(H 18,C 6,C 5,C 4) 0.00 -0.000141 0.08 0.08
95. D(C 7,C 6,C 5,H 17) -0.00 0.000085 -0.04 -0.05
96. D(C 7,C 6,C 5,C 4) 180.00 -0.000118 0.07 180.07
97. D(H 19,C 7,C 6,C 5) 0.00 -0.000029 0.02 0.02
98. D(H 20,C 7,C 6,H 18) -0.00 0.000004 -0.00 -0.00
99. D(H 20,C 7,C 6,C 5) -180.00 -0.000020 0.01 -179.99
100. D(H 19,C 7,C 6,H 18) 180.00 -0.000006 0.00 180.00
101. D(H 21,C 8,C 3,H 15) 139.49 0.000241 0.17 139.67
102. D(H 21,C 8,C 3,C 4) 20.84 -0.007616 2.27 23.11
103. D(H 21,C 8,C 3,C 2) -104.50 0.005098 -0.75 -105.25
104. D(C 9,C 8,C 3,H 15) -98.17 -0.001726 0.76 -97.41
105. D(C 9,C 8,C 3,C 4) 143.17 -0.009583 2.85 146.03
106. D(C 9,C 8,C 3,C 2) 17.84 0.003131 -0.17 17.67
107. D(H 23,C 9,C 8,H 21) -42.30 -0.000715 -0.03 -42.33
108. D(H 23,C 9,C 8,C 3) -165.02 0.002351 -0.82 -165.84
109. D(C 0,C 9,C 8,H 22) -108.78 0.003794 -1.52 -110.30
110. D(C 0,C 9,C 8,H 21) 137.70 -0.000141 -0.43 137.26
111. D(C 0,C 9,C 8,C 3) 14.98 0.002925 -1.22 13.76
112. D(H 23,C 9,C 0,H 10) -0.00 0.000642 -0.16 -0.16
113. D(H 23,C 9,C 0,C 1) 180.00 0.001504 -0.74 179.26
114. D(C 8,C 9,C 0,H 10) 180.00 0.000075 0.24 180.24
115. D(C 8,C 9,C 0,C 1) -0.00 0.000937 -0.34 -0.34
----------------------------------------------------------------------------
Geometry step timings:
Preparation and reading OPT file: 0.000 s ( 0.370 %)
Internal coordinates : 0.000 s ( 0.390 %)
B/P matrices and projection : 0.001 s (17.556 %)
Hessian update/contruction : 0.000 s ( 5.934 %)
Making the step : 0.001 s (26.961 %)
Converting the step to Cartesian: 0.000 s ( 1.930 %)
Storing new data : 0.000 s ( 0.513 %)
Checking convergence : 0.000 s ( 0.411 %)
Final printing : 0.002 s (45.934 %)
Total time : 0.005 s
Time for energy+gradient : 5.872 s
Time for complete geometry iter : 6.481 s
*************************************************************
* GEOMETRY OPTIMIZATION CYCLE 2 *
*************************************************************
---------------------------------
CARTESIAN COORDINATES (ANGSTROEM)
---------------------------------
C -3.119629 0.162328 0.079116
C -2.311887 0.958716 -0.934180
C -0.847518 0.928722 -0.410804
C -0.333552 -0.502036 -0.625547
C 1.130854 -0.705222 -0.301053
C 1.948033 0.233503 0.232314
C 3.356364 -0.013763 0.530491
C 4.137854 0.955655 1.065900
C -1.228207 -1.490791 0.138767
C -2.566529 -0.970477 0.550150
H -4.107098 0.513165 0.411369
H -2.644731 2.010230 -0.996736
H -2.340989 0.422423 -1.898532
H -0.899797 1.150111 0.674846
H -0.225677 1.672617 -0.947567
H -0.430611 -0.693090 -1.722549
H 1.535827 -1.701093 -0.521971
H 1.522261 1.220015 0.447792
H 3.760763 -1.010449 0.306402
H 3.666315 1.925126 1.262770
H 5.193026 0.752176 1.283008
H -0.693559 -1.849912 1.051063
H -1.365816 -2.418434 -0.471946
H -3.135696 -1.549520 1.293552
----------------------------
CARTESIAN COORDINATES (A.U.)
----------------------------
NO LB ZA FRAG MASS X Y Z
0 C 6.0000 0 12.011 -5.895244 0.306756 0.149508
1 C 6.0000 0 12.011 -4.368833 1.811711 -1.765345
2 C 6.0000 0 12.011 -1.601576 1.755030 -0.776306
3 C 6.0000 0 12.011 -0.630321 -0.948710 -1.182113
4 C 6.0000 0 12.011 2.137005 -1.332677 -0.568907
5 C 6.0000 0 12.011 3.681248 0.441257 0.439010
6 C 6.0000 0 12.011 6.342608 -0.026007 1.002482
7 C 6.0000 0 12.011 7.819411 1.805926 2.014259
8 C 6.0000 0 12.011 -2.320976 -2.817188 0.262231
9 C 6.0000 0 12.011 -4.850038 -1.833937 1.039634
10 H 1.0000 0 1.008 -7.761290 0.969740 0.777375
11 H 1.0000 0 1.008 -4.997818 3.798783 -1.883558
12 H 1.0000 0 1.008 -4.423829 0.798263 -3.587706
13 H 1.0000 0 1.008 -1.700370 2.173395 1.275274
14 H 1.0000 0 1.008 -0.426468 3.160788 -1.790642
15 H 1.0000 0 1.008 -0.813738 -1.309750 -3.255146
16 H 1.0000 0 1.008 2.902293 -3.214600 -0.986382
17 H 1.0000 0 1.008 2.876656 2.305494 0.846205
18 H 1.0000 0 1.008 7.106813 -1.909472 0.579016
19 H 1.0000 0 1.008 6.928331 3.637961 2.386290
20 H 1.0000 0 1.008 9.813397 1.421407 2.424534
21 H 1.0000 0 1.008 -1.310636 -3.495827 1.986221
22 H 1.0000 0 1.008 -2.581018 -4.570178 -0.891849
23 H 1.0000 0 1.008 -5.925607 -2.928168 2.444458
--------------------------------
INTERNAL COORDINATES (ANGSTROEM)
--------------------------------
C 0 0 0 0.000000000000 0.00000000 0.00000000
C 1 0 0 1.521003339196 0.00000000 0.00000000
C 2 1 0 1.555377516596 105.40938828 0.00000000
C 3 2 1 1.535364303832 106.62290068 71.50861333
C 4 3 2 1.513626725366 114.76983199 174.29548770
C 5 4 3 1.354055682653 125.11796526 4.78606332
C 6 5 4 1.460632228300 123.02093393 179.85070843
C 7 6 5 1.355418774672 121.02983699 180.06643565
C 4 3 2 1.536952375340 109.57739689 300.93844586
C 1 2 3 1.345749297835 117.10751443 318.43123119
H 1 2 3 1.099351269725 120.74791527 137.85145829
H 2 1 3 1.104707477984 112.09230157 241.88026827
H 2 1 3 1.103826128050 108.27843286 115.40807102
H 3 2 1 1.109225771148 106.32709363 314.39621089
H 3 2 1 1.108232758261 110.63144076 193.17226125
H 4 3 2 1.117736282101 105.51470846 58.29508993
H 5 4 3 1.097527433830 115.82604951 184.57345397
H 6 5 4 1.095864100106 117.84402407 359.96089836
H 7 6 5 1.098698755287 117.82834175 0.07996163
H 8 7 6 1.095892725389 117.10268470 0.00000000
H 8 7 6 1.096324662575 120.02684910 180.01143814
H 9 4 3 1.116736914659 109.53895517 254.74628401
H 9 4 3 1.119118706132 109.47842991 141.57229683
H 10 1 2 1.100857077965 117.81586013 179.25647260
---------------------------
INTERNAL COORDINATES (A.U.)
---------------------------
C 0 0 0 0.000000000000 0.00000000 0.00000000
C 1 0 0 2.874279759860 0.00000000 0.00000000
C 2 1 0 2.939237541226 105.40938828 0.00000000
C 3 2 1 2.901418050041 106.62290068 71.50861333
C 4 3 2 2.860339979925 114.76983199 174.29548770
C 5 4 3 2.558794410293 125.11796526 4.78606332
C 6 5 4 2.760194893866 123.02093393 179.85070843
C 7 6 5 2.561370280905 121.02983699 180.06643565
C 4 3 2 2.904419070273 109.57739689 300.93844586
C 1 2 3 2.543097617825 117.10751443 318.43123119
H 1 2 3 2.077472824760 120.74791527 137.85145829
H 2 1 3 2.087594591485 112.09230157 241.88026827
H 2 1 3 2.085929081481 108.27843286 115.40807102
H 3 2 1 2.096132928158 106.32709363 314.39621089
H 3 2 1 2.094256405753 110.63144076 193.17226125
H 4 3 2 2.112215463118 105.51470846 58.29508993
H 5 4 3 2.074026274404 115.82604951 184.57345397
H 6 5 4 2.070883029196 117.84402407 359.96089836
H 7 6 5 2.076239751173 117.82834175 0.07996163
H 8 7 6 2.070937123142 117.10268470 0.00000000
H 8 7 6 2.071753366131 120.02684910 180.01143814
H 9 4 3 2.110326932346 109.53895517 254.74628401
H 9 4 3 2.114827865937 109.47842991 141.57229683
H 10 1 2 2.080318389943 117.81586013 179.25647260
************************************************************
* 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 ... 24
Number of basis functions ... 210
Number of shells ... 102
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 ... 644
# of shells in Aux-J ... 220
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 = 102
=> 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 ... 5253
Shell pairs after pre-screening ... 4653
Total number of primitive shell pairs ... 18317
Primitive shell pairs kept ... 11635
la=0 lb=0: 1548 shell pairs
la=1 lb=0: 1753 shell pairs
la=1 lb=1: 522 shell pairs
la=2 lb=0: 498 shell pairs
la=2 lb=1: 288 shell pairs
la=2 lb=2: 44 shell pairs
Checking whether 4 symmetric matrices of dimension 210 fit in memory
:Max Core in MB = 4096.00
MB in use = 9.56
MB left = 4086.44
MB needed = 0.68
Data fit in memory = YES
Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.0 sec)
Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 488.809507008974 Eh
Diagonalization of the overlap matrix:
Smallest eigenvalue ... 7.034e-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 ... 104700
Total number of batches ... 1647
Average number of points per batch ... 63
Average number of grid points per atom ... 4362
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: 27.5 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: 12.5 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 -388.6061686925655749 0.00e+00 1.69e-03 1.54e-02 2.84e-02 0.700 0.2
2 -388.6088303758268694 -2.66e-03 1.47e-03 1.29e-02 2.17e-02 0.700 0.1
***Turning on AO-DIIS***
3 -388.6108099914714558 -1.98e-03 1.09e-03 9.15e-03 1.56e-02 0.700 0.1
4 -388.6121955002241748 -1.39e-03 2.66e-03 2.23e-02 1.10e-02 0.000 0.1
*** Initializing SOSCF ***
---------------------------------------S-O-S-C-F--------------------------------------
Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec)
--------------------------------------------------------------------------------------
5 -388.6154533912625766 -3.26e-03 1.12e-04 6.71e-04 4.82e-04 0.1
*** Restarting incremental Fock matrix formation ***
6 -388.6154561944692887 -2.80e-06 1.00e-04 6.39e-04 1.13e-04 0.1
7 -388.6154553389210378 8.56e-07 5.91e-05 4.89e-04 1.62e-04 0.1
8 -388.6154571593069704 -1.82e-06 4.40e-05 4.30e-04 1.08e-04 0.1
9 -388.6154565683993951 5.91e-07 3.12e-05 2.87e-04 2.31e-04 0.1
10 -388.6154572907223610 -7.22e-07 1.30e-05 1.48e-04 2.03e-05 0.1
11 -388.6154572432668601 4.75e-08 8.84e-06 1.09e-04 4.54e-05 0.1
12 -388.6154572998555068 -5.66e-08 3.45e-06 2.72e-05 4.49e-06 0.1
13 -388.6154572953504385 4.51e-09 2.20e-06 1.54e-05 9.75e-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 : -388.61545729931629 Eh -10574.76420 eV
Components:
Nuclear Repulsion : 488.80950700897381 Eh 13301.18290 eV
Electronic Energy : -877.42496430829010 Eh -23875.94711 eV
One Electron Energy: -1491.80287587352814 Eh -40594.02001 eV
Two Electron Energy: 614.37791156523804 Eh 16718.07290 eV
Virial components:
Potential Energy : -772.63462015382629 Eh -21024.45688 eV
Kinetic Energy : 384.01916285451000 Eh 10449.69267 eV
Virial Ratio : 2.01196891949516
DFT components:
N(Alpha) : 37.000048538458 electrons
N(Beta) : 37.000048538458 electrons
N(Total) : 74.000097076916 electrons
E(X) : -56.343569544354 Eh
E(C) : -2.430393266923 Eh
E(XC) : -58.773962811277 Eh
---------------
SCF CONVERGENCE
---------------
Last Energy change ... -4.5051e-09 Tolerance : 1.0000e-08
Last MAX-Density change ... 1.5372e-05 Tolerance : 1.0000e-07
Last RMS-Density change ... 2.1997e-06 Tolerance : 5.0000e-09
Last DIIS Error ... 4.8201e-04 Tolerance : 5.0000e-07
Last Orbital Gradient ... 9.7513e-06 Tolerance : 1.0000e-05
Last Orbital Rotation ... 1.6817e-05 Tolerance : 1.0000e-05
Total SCF time: 0 days 0 hours 0 min 1 sec
Finished LeanSCF after 1.9 sec
Maximum memory used throughout the entire LEANSCF-calculation: 13.2 MB
-------------------------------------------------------------------------------
DFT DISPERSION CORRECTION
DFTD4 V3.4.0
-------------------------------------------------------------------------------
------------------------- ----------------
Dispersion correction -0.023357176
------------------------- ----------------
------------------------- --------------------
FINAL SINGLE POINT ENERGY -388.638814475684
------------------------- --------------------
************************************************************
* 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 C : -0.000429392 0.000095934 0.000071958
2 C : -0.000266665 0.000292756 -0.000202372
3 C : -0.000061670 0.000335412 -0.000091980
4 C : 0.000033160 -0.000115402 -0.000169452
5 C : 0.000287102 -0.000220167 -0.000125652
6 C : 0.000361707 0.000072744 0.000044000
7 C : 0.000328705 -0.000014265 0.000070335
8 C : 0.000289045 0.000145577 0.000126350
9 C : -0.000109905 -0.000410724 0.000084270
10 C : -0.000363683 -0.000222458 0.000210051
11 H : -0.000119263 0.000024659 0.000031422
12 H : -0.000065337 0.000101016 -0.000041992
13 H : -0.000078679 0.000069877 -0.000074061
14 H : -0.000050324 0.000091791 0.000016829
15 H : -0.000006951 0.000132913 -0.000067311
16 H : 0.000037441 -0.000040650 -0.000094153
17 H : 0.000074965 -0.000079968 -0.000035278
18 H : 0.000091726 0.000045456 0.000027553
19 H : 0.000074354 -0.000009464 0.000015160
20 H : 0.000071808 0.000035138 0.000032132
21 H : 0.000053774 0.000017343 0.000021310
22 H : -0.000031485 -0.000127327 0.000073313
23 H : -0.000032937 -0.000152950 -0.000000675
24 H : -0.000087496 -0.000067242 0.000078243
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 ... 0.0013029255
RMS gradient ... 0.0001535512
MAX gradient ... 0.0004293918
------------------
CARTESIAN GRADIENT
------------------
1 C : -0.005840291 -0.000496562 0.012515885
2 C : -0.006614294 -0.001646284 -0.024998221
3 C : 0.009116704 0.005029912 0.011133155
4 C : -0.012343978 -0.011538145 0.003886983
5 C : 0.009728546 -0.005146253 -0.000264766
6 C : -0.004037696 0.014857603 0.003502251
7 C : 0.006998956 -0.014377027 -0.002905192
8 C : 0.003200563 0.012796822 0.005148584
9 C : -0.001889635 0.017016679 -0.004479359
10 C : 0.013109696 -0.000417981 -0.005790383
11 H : 0.001577408 0.000797036 -0.000537680
12 H : 0.004893365 0.000737719 0.006409412
13 H : 0.003424080 -0.007575628 0.008632716
14 H : -0.006195690 -0.005063991 0.000716926
15 H : -0.002036137 0.000523708 -0.001772401
16 H : 0.001130609 0.001982926 -0.001468372
17 H : -0.002204268 0.005229003 0.000722225
18 H : -0.002683825 -0.005532709 -0.002550778
19 H : -0.000798035 0.003106636 0.000826797
20 H : -0.005463629 -0.005867251 -0.003431288
21 H : -0.002573506 -0.005346363 -0.002510232
22 H : 0.001062628 -0.001237200 0.000884243
23 H : -0.000248391 -0.001419442 -0.002086899
24 H : -0.001313182 0.003586793 -0.001583604
Difference to translation invariance:
: -0.0000000000 0.0000000000 -0.0000000000
Difference to rotation invariance:
: 0.0002204175 0.0003745999 -0.0005825027
Norm of the Cartesian gradient ... 0.0572180242
RMS gradient ... 0.0067432088
MAX gradient ... 0.0249982210
-------
TIMINGS
-------
Total SCF gradient time .... 0.656 sec
Densities .... 0.001 sec ( 0.1%)
One electron gradient .... 0.025 sec ( 3.8%)
RI-J Coulomb gradient .... 0.138 sec ( 21.1%)
XC gradient .... 0.461 sec ( 70.3%)
Maximum memory used throughout the entire SCFGRAD-calculation: 32.2 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 .... 24
Number of internal coordinates .... 115
Current Energy .... -388.638814476 Eh
Current gradient norm .... 0.057218024 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 .... 0.933100976
Lowest eigenvalues of augmented Hessian:
-0.009778746 0.013791967 0.016000582 0.016154935 0.023469628
Length of the computed step .... 0.385397167
Warning: the length of the step is outside the trust region - taking restricted step instead
The input lambda is .... 0.012785
iter: 5 x= -0.014480 g= 10.893392 f(x)= 0.094086
iter: 10 x= -0.021952 g= 3.055701 f(x)= 0.000000
The output lambda is .... -0.021952 (11 iterations)
The final length of the internal step .... 0.300000000
Converting the step to Cartesian space:
Initial RMS(Int)= 0.0279751442
Transforming coordinates:
Iter 0: RMS(Cart)= 0.0657458690 RMS(Int)= 0.8284881196
Iter 5: RMS(Cart)= 0.0000000237 RMS(Int)= 0.0000000204
done
Storing new coordinates .... done
The predicted energy change is .... -0.005177674
Previously predicted energy change .... -0.017407510
Actually observed energy change .... -0.018451951
Ratio of predicted to observed change .... 1.059999465
New trust radius .... 0.450000000
.--------------------.
----------------------|Geometry convergence|-------------------------
Item value Tolerance Converged
---------------------------------------------------------------------
Energy change -0.0184519509 0.0000050000 NO
RMS gradient 0.0035410373 0.0001000000 NO
MAX gradient 0.0147697499 0.0003000000 NO
RMS step 0.0279751442 0.0020000000 NO
MAX step 0.1025380855 0.0040000000 NO
-------------------------------------------------------------------------
........................................................
Max(Bonds) 0.0237 Max(Angles) 3.40
Max(Dihed) 5.87 Max(Improp) 0.00
---------------------------------------------------------------------
The optimization has not yet converged - more geometry cycles are needed
---------------------------------------------------------------------------
Redundant Internal Coordinates
(Angstroem and degrees)
Definition Value dE/dq Step New-Value
----------------------------------------------------------------------------
1. B(C 1,C 0) 1.5210 0.000540 0.0001 1.5211
2. B(C 2,C 1) 1.5554 0.000374 -0.0003 1.5551
3. B(C 3,C 2) 1.5354 -0.002056 0.0046 1.5400
4. B(C 4,C 3) 1.5136 0.001814 -0.0029 1.5107
5. B(C 5,C 4) 1.3541 -0.004210 0.0047 1.3587
6. B(C 6,C 5) 1.4606 0.002359 -0.0035 1.4572
7. B(C 7,C 6) 1.3554 -0.001954 0.0023 1.3578
8. B(C 8,C 3) 1.5370 -0.014770 0.0237 1.5607
9. B(C 9,C 8) 1.4937 -0.008063 0.0114 1.5051
10. B(C 9,C 0) 1.3457 -0.005482 0.0055 1.3513
11. B(H 10,C 0) 1.0994 -0.001327 0.0025 1.1019
12. B(H 11,C 1) 1.1047 -0.001139 0.0022 1.1069
13. B(H 12,C 1) 1.1038 -0.003945 0.0076 1.1114
14. B(H 13,C 2) 1.1092 -0.000020 0.0002 1.1094
15. B(H 14,C 2) 1.1082 0.000067 -0.0001 1.1081
16. B(H 15,C 3) 1.1177 0.001004 -0.0021 1.1156
17. B(H 16,C 4) 1.0975 -0.005704 0.0102 1.1077
18. B(H 17,C 5) 1.0959 -0.004436 0.0084 1.1042
19. B(H 18,C 6) 1.0987 -0.003287 0.0061 1.1048
20. B(H 19,C 7) 1.0959 -0.003447 0.0063 1.1022
21. B(H 20,C 7) 1.0963 -0.001985 0.0037 1.1000
22. B(H 21,C 8) 1.1167 0.001631 -0.0035 1.1133
23. B(H 22,C 8) 1.1191 0.002346 -0.0051 1.1141
24. B(H 23,C 9) 1.1009 -0.002277 0.0042 1.1051
25. A(C 9,C 0,H 10) 122.14 0.004262 -1.10 121.04
26. A(C 1,C 0,H 10) 120.75 0.002021 -0.70 120.04
27. A(C 1,C 0,C 9) 117.11 -0.006280 1.81 118.91
28. A(C 0,C 1,C 2) 105.41 -0.002132 2.09 107.50
29. A(H 11,C 1,H 12) 113.89 0.007280 -3.40 110.49
30. A(C 0,C 1,H 11) 112.09 -0.000461 0.06 112.15
31. A(C 0,C 1,H 12) 108.28 0.000158 0.03 108.31
32. A(C 2,C 1,H 12) 108.02 -0.001383 0.27 108.30
33. A(C 2,C 1,H 11) 108.73 -0.004228 1.59 110.32
34. A(H 13,C 2,H 14) 111.50 0.001534 -1.18 110.32
35. A(C 3,C 2,H 14) 111.71 0.001850 -0.76 110.95
36. A(C 1,C 2,H 14) 110.63 -0.002106 0.68 111.31
37. A(C 1,C 2,C 3) 106.62 -0.002482 1.41 108.03
38. A(C 3,C 2,H 13) 109.80 0.002755 -0.75 109.04
39. A(C 1,C 2,H 13) 106.33 -0.001899 0.89 107.22
40. A(C 2,C 3,C 4) 114.77 -0.001918 0.39 115.16
41. A(C 2,C 3,H 15) 105.51 -0.000572 0.42 105.93
42. A(C 8,C 3,H 15) 109.12 0.002546 -0.88 108.24
43. A(C 4,C 3,C 8) 111.73 0.002286 -0.91 110.82
44. A(C 2,C 3,C 8) 109.58 -0.001549 1.00 110.57
45. A(C 4,C 3,H 15) 105.75 -0.000647 -0.04 105.71
46. A(C 5,C 4,H 16) 119.06 0.003458 -0.65 118.41
47. A(C 3,C 4,H 16) 115.83 0.003019 -0.60 115.23
48. A(C 3,C 4,C 5) 125.12 -0.006477 1.24 126.36
49. A(C 6,C 5,H 17) 119.13 0.006809 -1.44 117.70
50. A(C 4,C 5,H 17) 117.84 -0.003467 0.78 118.62
51. A(C 4,C 5,C 6) 123.02 -0.003342 0.66 123.68
52. A(C 5,C 6,H 18) 117.83 0.006024 -1.19 116.63
53. A(C 5,C 6,C 7) 121.03 -0.011087 2.12 123.15
54. A(C 7,C 6,H 18) 121.14 0.005064 -0.93 120.22
55. A(H 19,C 7,H 20) 122.87 0.009754 -2.29 120.58
56. A(C 6,C 7,H 20) 120.03 -0.002925 0.74 120.77
57. A(C 6,C 7,H 19) 117.10 -0.006829 1.55 118.65
58. A(H 21,C 8,H 22) 103.78 0.000355 -0.16 103.61
59. A(C 3,C 8,C 9) 115.75 0.002328 -0.18 115.56
60. A(C 9,C 8,H 22) 109.20 0.000037 -0.13 109.07
61. A(C 3,C 8,H 22) 109.48 -0.000479 -0.05 109.43
62. A(C 9,C 8,H 21) 108.42 -0.000724 0.20 108.62
63. A(C 3,C 8,H 21) 109.54 -0.001726 0.32 109.86
64. A(C 0,C 9,C 8) 124.41 0.003976 -0.42 123.99
65. A(C 8,C 9,H 23) 117.78 0.001589 -0.55 117.22
66. A(C 0,C 9,H 23) 117.82 -0.005563 0.97 118.79
67. D(H 11,C 1,C 0,C 9) -159.69 0.003077 0.45 -159.24
68. D(H 12,C 1,C 0,C 9) 73.84 -0.006121 4.88 78.72
69. D(C 2,C 1,C 0,C 9) -41.57 -0.003545 3.54 -38.03
70. D(H 11,C 1,C 0,H 10) 19.73 0.003470 -0.50 19.23
71. D(C 2,C 1,C 0,H 10) 137.85 -0.003152 2.59 140.44
72. D(C 3,C 2,C 1,H 11) -168.13 0.000881 -2.68 -170.81
73. D(H 13,C 2,C 1,H 12) -161.19 0.005254 -5.87 -167.06
74. D(H 13,C 2,C 1,C 0) -45.60 0.003747 -4.73 -50.33
75. D(C 3,C 2,C 1,H 12) -44.07 0.006302 -5.67 -49.74
76. D(C 3,C 2,C 1,C 0) 71.51 0.004795 -4.52 66.99
77. D(H 13,C 2,C 1,H 11) 74.75 -0.000168 -2.89 71.87
78. D(C 4,C 3,C 2,H 14) 53.32 0.000911 0.52 53.84
79. D(C 8,C 3,C 2,C 1) -59.06 -0.001898 1.70 -57.37
80. D(C 4,C 3,C 2,C 1) 174.30 -0.002183 1.81 176.11
81. D(C 4,C 3,C 2,H 13) -70.92 -0.004372 3.25 -67.66
82. D(C 8,C 3,C 2,H 14) 179.96 0.001195 0.41 180.37
83. D(C 8,C 3,C 2,H 13) 55.73 -0.004088 3.14 58.86
84. D(H 16,C 4,C 3,C 8) 59.04 0.001360 -0.98 58.06
85. D(H 16,C 4,C 3,C 2) -175.43 -0.000391 -0.04 -175.47
86. D(C 5,C 4,C 3,H 15) 120.65 -0.002319 0.74 121.39
87. D(C 5,C 4,C 3,C 8) -120.74 0.001583 -0.88 -121.62
88. D(C 5,C 4,C 3,C 2) 4.79 -0.000168 0.06 4.85
89. D(H 17,C 5,C 4,H 16) -179.82 0.000129 -0.01 -179.83
90. D(H 17,C 5,C 4,C 3) -0.04 -0.000102 -0.11 -0.15
91. D(C 6,C 5,C 4,H 16) 0.07 0.000133 0.06 0.13
92. D(C 6,C 5,C 4,C 3) 179.85 -0.000098 -0.05 179.80
93. D(H 18,C 6,C 5,H 17) 179.97 -0.000002 0.02 179.99
94. D(H 18,C 6,C 5,C 4) 0.08 0.000005 -0.05 0.03
95. D(C 7,C 6,C 5,H 17) -0.05 -0.000014 0.04 -0.00
96. D(C 7,C 6,C 5,C 4) -179.93 -0.000008 -0.02 -179.96
97. D(H 19,C 7,C 6,C 5) 0.02 0.000013 -0.03 -0.01
98. D(H 20,C 7,C 6,H 18) -0.00 0.000013 -0.01 -0.02
99. D(H 20,C 7,C 6,C 5) -179.99 0.000026 -0.04 -180.03
100. D(H 19,C 7,C 6,H 18) -180.00 0.000000 0.00 -180.00
101. D(H 21,C 8,C 3,H 15) 139.67 0.000265 0.43 140.11
102. D(H 21,C 8,C 3,C 4) 23.09 -0.001859 1.63 24.72
103. D(H 21,C 8,C 3,C 2) -105.25 0.000144 1.01 -104.24
104. D(C 9,C 8,C 3,H 15) -97.41 -0.000377 0.82 -96.59
105. D(C 9,C 8,C 3,C 4) 146.01 -0.002501 2.01 148.02
106. D(C 9,C 8,C 3,C 2) 17.66 -0.000498 1.40 19.06
107. D(H 23,C 9,C 8,H 21) -42.33 0.000729 -1.35 -43.69
108. D(H 23,C 9,C 8,C 3) -165.84 0.001918 -1.81 -167.65
109. D(C 0,C 9,C 8,H 22) -110.30 0.001249 -1.89 -112.19
110. D(C 0,C 9,C 8,H 21) 137.25 0.001187 -1.74 135.52
111. D(C 0,C 9,C 8,C 3) 13.75 0.002376 -2.19 11.56
112. D(H 23,C 9,C 0,H 10) -0.16 0.001015 -0.28 -0.43
113. D(H 23,C 9,C 0,C 1) 179.26 0.001399 -1.25 178.01
114. D(C 8,C 9,C 0,H 10) -179.74 0.000530 0.10 -179.64
115. D(C 8,C 9,C 0,C 1) -0.33 0.000914 -0.86 -1.20
----------------------------------------------------------------------------
Geometry step timings:
Preparation and reading OPT file: 0.000 s ( 0.435 %)
Internal coordinates : 0.000 s ( 0.652 %)
B/P matrices and projection : 0.001 s (30.605 %)
Hessian update/contruction : 0.000 s ( 8.548 %)
Making the step : 0.001 s (46.070 %)
Converting the step to Cartesian: 0.000 s ( 2.934 %)
Storing new data : 0.000 s ( 0.652 %)
Checking convergence : 0.000 s ( 0.761 %)
Final printing : 0.000 s ( 9.272 %)
Total time : 0.003 s
Time for energy+gradient : 5.283 s
Time for complete geometry iter : 5.876 s
*************************************************************
* GEOMETRY OPTIMIZATION CYCLE 3 *
*************************************************************
---------------------------------
CARTESIAN COORDINATES (ANGSTROEM)
---------------------------------
C -3.149937 0.124961 0.049433
C -2.342618 0.978612 -0.916652
C -0.864506 0.948697 -0.435610
C -0.336569 -0.486211 -0.620588
C 1.123733 -0.681901 -0.286792
C 1.962469 0.250334 0.236331
C 3.364710 -0.004069 0.540243
C 4.193267 0.935535 1.063815
C -1.225838 -1.502214 0.162324
C -2.597538 -1.008181 0.536330
H -4.156688 0.446328 0.361454
H -2.712693 2.020985 -0.958477
H -2.391291 0.508212 -1.922428
H -0.865423 1.197508 0.645506
H -0.242483 1.674927 -0.995637
H -0.429009 -0.708720 -1.709869
H 1.523758 -1.693984 -0.493444
H 1.566669 1.259560 0.446433
H 3.742155 -1.019546 0.323418
H 3.789647 1.940250 1.270120
H 5.246178 0.700500 1.278674
H -0.701070 -1.830098 1.087784
H -1.325505 -2.440899 -0.429346
H -3.171416 -1.610588 1.263635
----------------------------
CARTESIAN COORDINATES (A.U.)
----------------------------
NO LB ZA FRAG MASS X Y Z
0 C 6.0000 0 12.011 -5.952518 0.236143 0.093415
1 C 6.0000 0 12.011 -4.426906 1.849308 -1.732222
2 C 6.0000 0 12.011 -1.633680 1.792777 -0.823184
3 C 6.0000 0 12.011 -0.636023 -0.918805 -1.172742
4 C 6.0000 0 12.011 2.123547 -1.288607 -0.541958
5 C 6.0000 0 12.011 3.708529 0.473062 0.446601
6 C 6.0000 0 12.011 6.358380 -0.007689 1.020910
7 C 6.0000 0 12.011 7.924126 1.767906 2.010319
8 C 6.0000 0 12.011 -2.316498 -2.838774 0.306748
9 C 6.0000 0 12.011 -4.908636 -1.905185 1.013516
10 H 1.0000 0 1.008 -7.855001 0.843438 0.683048
11 H 1.0000 0 1.008 -5.126246 3.819109 -1.811258
12 H 1.0000 0 1.008 -4.518886 0.960381 -3.632863
13 H 1.0000 0 1.008 -1.635412 2.262962 1.219829
14 H 1.0000 0 1.008 -0.458226 3.165153 -1.881481
15 H 1.0000 0 1.008 -0.810710 -1.339286 -3.231185
16 H 1.0000 0 1.008 2.879485 -3.201166 -0.932474
17 H 1.0000 0 1.008 2.960575 2.380223 0.843637
18 H 1.0000 0 1.008 7.071648 -1.926662 0.611172
19 H 1.0000 0 1.008 7.161394 3.666541 2.400179
20 H 1.0000 0 1.008 9.913840 1.323753 2.416344
21 H 1.0000 0 1.008 -1.324830 -3.458385 2.055613
22 H 1.0000 0 1.008 -2.504842 -4.612631 -0.811347
23 H 1.0000 0 1.008 -5.993109 -3.043569 2.387925
--------------------------------
INTERNAL COORDINATES (ANGSTROEM)
--------------------------------
C 0 0 0 0.000000000000 0.00000000 0.00000000
C 1 0 0 1.521119550272 0.00000000 0.00000000
C 2 1 0 1.554705807796 107.29450564 0.00000000
C 3 2 1 1.540095523930 107.85875497 66.95000939
C 4 3 2 1.510693712718 115.18305242 176.13235992
C 5 4 3 1.358748893354 126.36226319 4.82852581
C 6 5 4 1.457175694505 123.67821872 179.80460750
C 7 6 5 1.357752335630 123.15064964 180.04265159
C 4 3 2 1.560773903450 110.54488241 302.70610974
C 1 2 3 1.351378369282 118.84555817 322.07078040
H 1 2 3 1.101898656255 120.07158241 140.51079531
H 2 1 3 1.106909054510 112.02639775 238.75029057
H 2 1 3 1.111409491811 108.29934712 116.66658256
H 3 2 1 1.109377844927 107.24313275 309.63087176
H 3 2 1 1.108130344932 111.38865306 188.92539560
H 4 3 2 1.115611382229 105.94397483 59.73283252
H 5 4 3 1.107716769503 115.22741001 184.51285914
H 6 5 4 1.104236525922 118.62407980 359.84882029
H 7 6 5 1.104839779306 116.63367872 0.02883773
H 8 7 6 1.102235387948 118.65385585 0.00000000
H 8 7 6 1.100012598334 120.76839155 179.96926858
H 9 4 3 1.113267881973 109.88580670 255.74846484
H 9 4 3 1.114062972693 109.45418638 142.58411222
H 10 1 2 1.105080913432 118.81239454 178.01704092
---------------------------
INTERNAL COORDINATES (A.U.)
---------------------------
C 0 0 0 0.000000000000 0.00000000 0.00000000
C 1 0 0 2.874499366968 0.00000000 0.00000000
C 2 1 0 2.937968195552 107.29450564 0.00000000
C 3 2 1 2.910358760305 107.85875497 66.95000939
C 4 3 2 2.854797389274 115.18305242 176.13235992
C 5 4 3 2.567663293209 126.36226319 4.82852581
C 6 5 4 2.753662991620 123.67821872 179.80460750
C 7 6 5 2.565780072033 123.15064964 180.04265159
C 4 3 2 2.949435234491 110.54488241 302.70610974
C 1 2 3 2.553735021249 118.84555817 322.07078040
H 1 2 3 2.082286687659 120.07158241 140.51079531
H 2 1 3 2.091754968181 112.02639775 238.75029057
H 2 1 3 2.100259562163 108.29934712 116.66658256
H 3 2 1 2.096420305953 107.24313275 309.63087176
H 3 2 1 2.094062872610 111.38865306 188.92539560
H 4 3 2 2.108199984298 105.94397483 59.73283252
H 5 4 3 2.093281328312 115.22741001 184.51285914
H 6 5 4 2.086704621065 118.62407980 359.84882029
H 7 6 5 2.087844604750 116.63367872 0.02883773
H 8 7 6 2.082923018337 118.65385585 0.00000000
H 8 7 6 2.078722554715 120.76839155 179.96926858
H 9 4 3 2.103771410620 109.88580670 255.74846484
H 9 4 3 2.105273914332 109.45418638 142.58411222
H 10 1 2 2.088300282211 118.81239454 178.01704092
************************************************************
* 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 ... 24
Number of basis functions ... 210
Number of shells ... 102
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 ... 644
# of shells in Aux-J ... 220
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 = 102
=> 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 ... 5253
Shell pairs after pre-screening ... 4630
Total number of primitive shell pairs ... 18317
Primitive shell pairs kept ... 11561
la=0 lb=0: 1538 shell pairs
la=1 lb=0: 1749 shell pairs
la=1 lb=1: 517 shell pairs
la=2 lb=0: 498 shell pairs
la=2 lb=1: 284 shell pairs
la=2 lb=2: 44 shell pairs
Checking whether 4 symmetric matrices of dimension 210 fit in memory
:Max Core in MB = 4096.00
MB in use = 9.53
MB left = 4086.47
MB needed = 0.68
Data fit in memory = YES
Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.0 sec)
Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 485.785757220921 Eh
Diagonalization of the overlap matrix:
Smallest eigenvalue ... 7.343e-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 ... 0.005 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 ... 104769
Total number of batches ... 1649
Average number of points per batch ... 63
Average number of grid points per atom ... 4365
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: 27.5 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: 12.4 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 -388.6180663148545591 0.00e+00 8.31e-04 4.98e-03 1.74e-02 0.700 0.1
2 -388.6191210681054145 -1.05e-03 7.51e-04 4.48e-03 1.33e-02 0.700 0.1
***Turning on AO-DIIS***
3 -388.6199260597984448 -8.05e-04 5.76e-04 3.35e-03 9.63e-03 0.700 0.1
4 -388.6204950948425676 -5.69e-04 1.41e-03 8.01e-03 6.82e-03 0.000 0.1
*** Initializing SOSCF ***
---------------------------------------S-O-S-C-F--------------------------------------
Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec)
--------------------------------------------------------------------------------------
5 -388.6218308724794497 -1.34e-03 5.51e-05 3.57e-04 1.84e-04 0.1
*** Restarting incremental Fock matrix formation ***
6 -388.6218318014285842 -9.29e-07 5.10e-05 3.04e-04 9.87e-05 0.1
7 -388.6218318697362974 -6.83e-08 2.35e-05 2.01e-04 6.25e-05 0.1
8 -388.6218321096500858 -2.40e-07 1.48e-05 1.44e-04 3.26e-05 0.1
9 -388.6218320739336605 3.57e-08 9.46e-06 1.05e-04 8.36e-05 0.1
10 -388.6218321286343098 -5.47e-08 6.16e-06 3.45e-05 1.02e-05 0.1
11 -388.6218321278508938 7.83e-10 2.61e-06 1.60e-05 7.41e-06 0.1
**** Energy Check signals convergence ****
*****************************************************
* SUCCESS *
* SCF CONVERGED AFTER 11 CYCLES *
*****************************************************
**** ENERGY FILE WAS UPDATED (orca.en.tmp) ****
----------------
TOTAL SCF ENERGY
----------------
Total Energy : -388.62183212996786 Eh -10574.93767 eV
Components:
Nuclear Repulsion : 485.78575722092069 Eh 13218.90249 eV
Electronic Energy : -874.40758935088854 Eh -23793.84016 eV
One Electron Energy: -1485.77939658126525 Eh -40430.11281 eV
Two Electron Energy: 611.37180723037670 Eh 16636.27265 eV
Virial components:
Potential Energy : -772.47372093642139 Eh -21020.07859 eV
Kinetic Energy : 383.85188880645359 Eh 10445.14092 eV
Virial Ratio : 2.01242652039136
DFT components:
N(Alpha) : 37.000063596424 electrons
N(Beta) : 37.000063596424 electrons
N(Total) : 74.000127192848 electrons
E(X) : -56.305738228063 Eh
E(C) : -2.426622926531 Eh
E(XC) : -58.732361154594 Eh
---------------
SCF CONVERGENCE
---------------
Last Energy change ... -7.8342e-10 Tolerance : 1.0000e-08
Last MAX-Density change ... 1.6032e-05 Tolerance : 1.0000e-07
Last RMS-Density change ... 2.6139e-06 Tolerance : 5.0000e-09
Last DIIS Error ... 1.8402e-04 Tolerance : 5.0000e-07
Last Orbital Gradient ... 7.4061e-06 Tolerance : 1.0000e-05
Last Orbital Rotation ... 1.7868e-05 Tolerance : 1.0000e-05
Total SCF time: 0 days 0 hours 0 min 1 sec
Finished LeanSCF after 1.7 sec
Maximum memory used throughout the entire LEANSCF-calculation: 13.2 MB
-------------------------------------------------------------------------------
DFT DISPERSION CORRECTION
DFTD4 V3.4.0
-------------------------------------------------------------------------------
------------------------- ----------------
Dispersion correction -0.023152159
------------------------- ----------------
------------------------- --------------------
FINAL SINGLE POINT ENERGY -388.644984289231
------------------------- --------------------
************************************************************
* 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 C : -0.000433695 0.000087054 0.000064777
2 C : -0.000268697 0.000299265 -0.000198358
3 C : -0.000056005 0.000343394 -0.000099323
4 C : 0.000039350 -0.000112790 -0.000165429
5 C : 0.000281462 -0.000210881 -0.000120792
6 C : 0.000353498 0.000073335 0.000043822
7 C : 0.000321993 -0.000014563 0.000069668
8 C : 0.000288980 0.000138933 0.000122460
9 C : -0.000100630 -0.000414956 0.000092305
10 C : -0.000363815 -0.000235302 0.000209121
11 H : -0.000118417 0.000021602 0.000029279
12 H : -0.000064883 0.000099338 -0.000038836
13 H : -0.000077496 0.000072088 -0.000076509
14 H : -0.000044190 0.000098814 0.000017661
15 H : -0.000007410 0.000130705 -0.000068500
16 H : 0.000038577 -0.000040850 -0.000093755
17 H : 0.000072888 -0.000077782 -0.000033895
18 H : 0.000088381 0.000046148 0.000027580
19 H : 0.000073865 -0.000009369 0.000015309
20 H : 0.000069221 0.000034419 0.000030687
21 H : 0.000054207 0.000016212 0.000020904
22 H : -0.000030993 -0.000125541 0.000076232
23 H : -0.000030926 -0.000151704 0.000000802
24 H : -0.000085265 -0.000067568 0.000074791
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 ... 0.0013000745
RMS gradient ... 0.0001532152
MAX gradient ... 0.0004336951
------------------
CARTESIAN GRADIENT
------------------
1 C : -0.006753769 0.001641672 0.005771518
2 C : -0.006088816 0.003030406 -0.014589829
3 C : 0.008724532 0.007615460 0.006103285
4 C : -0.004238848 -0.005094263 -0.000740883
5 C : 0.002359502 -0.001821896 -0.000809065
6 C : 0.001569134 0.006375005 0.002233373
7 C : 0.000942968 -0.006865938 -0.001957657
8 C : 0.004986903 0.007602121 0.003772876
9 C : -0.000690332 0.004358856 -0.001499115
10 C : 0.006229097 -0.003403171 -0.000999488
11 H : 0.000404734 0.000852890 0.000411077
12 H : 0.002335694 0.000748626 0.002636093
13 H : 0.001887184 -0.006497430 0.003678912
14 H : -0.003679989 -0.004435204 0.000326614
15 H : -0.000783832 0.000051504 -0.000687247
16 H : 0.001650080 0.001638224 -0.000195649
17 H : -0.000054764 -0.000506789 -0.000517923
18 H : -0.002213783 -0.000366690 -0.000669604
19 H : -0.000256546 -0.000076009 -0.000099620
20 H : -0.004341733 -0.001153127 -0.001559159
21 H : -0.000148435 -0.003322202 -0.001091554
22 H : -0.000223051 -0.001675175 -0.000742187
23 H : -0.000114104 0.000144403 0.000284566
24 H : -0.001501825 0.001158725 0.000940666
Difference to translation invariance:
: 0.0000000000 -0.0000000000 -0.0000000000
Difference to rotation invariance:
: 0.0000443328 0.0001903138 -0.0005539295
Norm of the Cartesian gradient ... 0.0315945884
RMS gradient ... 0.0037234580
MAX gradient ... 0.0145898288
-------
TIMINGS
-------
Total SCF gradient time .... 0.808 sec
Densities .... 0.000 sec ( 0.1%)
One electron gradient .... 0.045 sec ( 5.6%)
RI-J Coulomb gradient .... 0.210 sec ( 26.0%)
XC gradient .... 0.526 sec ( 65.1%)
Maximum memory used throughout the entire SCFGRAD-calculation: 32.1 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 .... 24
Number of internal coordinates .... 115
Current Energy .... -388.644984289 Eh
Current gradient norm .... 0.031594588 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 .... 0.920870207
Lowest eigenvalues of augmented Hessian:
-0.005395651 0.013791321 0.015951274 0.016154931 0.022222079
Length of the computed step .... 0.423370508
The final length of the internal step .... 0.423370508
Converting the step to Cartesian space:
Initial RMS(Int)= 0.0394795035
Transforming coordinates:
Iter 0: RMS(Cart)= 0.0769180119 RMS(Int)= 0.5871826577
Iter 5: RMS(Cart)= 0.0000002061 RMS(Int)= 0.0000001814
done
Storing new coordinates .... done
The predicted energy change is .... -0.003181391
Previously predicted energy change .... -0.005177674
Actually observed energy change .... -0.006169814
Ratio of predicted to observed change .... 1.191618744
New trust radius .... 0.675000000
.--------------------.
----------------------|Geometry convergence|-------------------------
Item value Tolerance Converged
---------------------------------------------------------------------
Energy change -0.0061698135 0.0000050000 NO
RMS gradient 0.0017545603 0.0001000000 NO
MAX gradient 0.0057049365 0.0003000000 NO
RMS step 0.0394795035 0.0020000000 NO
MAX step 0.1572503845 0.0040000000 NO
-------------------------------------------------------------------------
........................................................
Max(Bonds) 0.0116 Max(Angles) 3.76
Max(Dihed) 9.01 Max(Improp) 0.00
---------------------------------------------------------------------
The optimization has not yet converged - more geometry cycles are needed
---------------------------------------------------------------------------
Redundant Internal Coordinates
(Angstroem and degrees)
Definition Value dE/dq Step New-Value
----------------------------------------------------------------------------
1. B(C 1,C 0) 1.5211 0.003876 -0.0066 1.5145
2. B(C 2,C 1) 1.5547 0.005252 -0.0116 1.5431
3. B(C 3,C 2) 1.5401 0.001618 -0.0005 1.5396
4. B(C 4,C 3) 1.5107 0.002605 -0.0054 1.5053
5. B(C 5,C 4) 1.3587 0.002103 -0.0003 1.3585
6. B(C 6,C 5) 1.4572 0.001601 -0.0038 1.4533
7. B(C 7,C 6) 1.3578 0.002912 -0.0024 1.3554
8. B(C 8,C 3) 1.5608 -0.001659 0.0104 1.5712
9. B(C 9,C 8) 1.5052 -0.000725 0.0037 1.5088
10. B(C 9,C 0) 1.3514 0.002380 -0.0006 1.3507
11. B(H 10,C 0) 1.1019 -0.000006 0.0009 1.1028
12. B(H 11,C 1) 1.1069 -0.000178 0.0013 1.1082
13. B(H 12,C 1) 1.1114 -0.000659 0.0042 1.1156
14. B(H 13,C 2) 1.1094 -0.000674 0.0017 1.1111
15. B(H 14,C 2) 1.1081 -0.000060 0.0001 1.1082
16. B(H 15,C 3) 1.1156 -0.000272 0.0001 1.1157
17. B(H 16,C 4) 1.1077 0.000539 0.0027 1.1104
18. B(H 17,C 5) 1.1042 0.000334 0.0018 1.1061
19. B(H 18,C 6) 1.1048 -0.000003 0.0022 1.1071
20. B(H 19,C 7) 1.1022 0.000254 0.0018 1.1040
21. B(H 20,C 7) 1.1000 0.000352 0.0006 1.1006
22. B(H 21,C 8) 1.1133 -0.000228 -0.0004 1.1129
23. B(H 22,C 8) 1.1141 -0.000261 -0.0008 1.1132
24. B(H 23,C 9) 1.1051 0.000768 -0.0002 1.1049
25. A(C 9,C 0,H 10) 121.06 0.002087 -1.19 119.88
26. A(C 1,C 0,H 10) 120.07 0.001091 -0.86 119.21
27. A(C 1,C 0,C 9) 118.85 -0.003178 2.03 120.88
28. A(C 0,C 1,C 2) 107.29 -0.000418 2.28 109.57
29. A(H 11,C 1,H 12) 110.47 0.004354 -3.76 106.71
30. A(C 0,C 1,H 11) 112.03 -0.000136 -0.44 111.59
31. A(C 0,C 1,H 12) 108.30 -0.000776 0.62 108.92
32. A(C 2,C 1,H 12) 108.27 -0.000935 0.39 108.66
33. A(C 2,C 1,H 11) 110.34 -0.002241 1.31 111.66
34. A(H 13,C 2,H 14) 110.24 0.001070 -1.59 108.65
35. A(C 3,C 2,H 14) 110.95 0.000878 -1.01 109.93
36. A(C 1,C 2,H 14) 111.39 -0.000487 0.18 111.57
37. A(C 1,C 2,C 3) 107.86 -0.001293 1.74 109.60
38. A(C 3,C 2,H 13) 109.04 0.001153 -0.25 108.79
39. A(C 1,C 2,H 13) 107.24 -0.001406 1.15 108.39
40. A(C 2,C 3,C 4) 115.18 -0.000474 0.22 115.40
41. A(C 2,C 3,H 15) 105.94 -0.000853 0.64 106.58
42. A(C 8,C 3,H 15) 108.22 0.002299 -1.22 107.01
43. A(C 4,C 3,C 8) 110.83 0.000977 -1.01 109.82
44. A(C 2,C 3,C 8) 110.54 -0.000645 1.05 111.59
45. A(C 4,C 3,H 15) 105.66 -0.001198 0.28 105.94
46. A(C 5,C 4,H 16) 118.41 0.001527 -0.61 117.80
47. A(C 3,C 4,H 16) 115.23 0.000768 -0.40 114.83
48. A(C 3,C 4,C 5) 126.36 -0.002296 1.01 127.37
49. A(C 6,C 5,H 17) 117.70 0.002888 -1.24 116.46
50. A(C 4,C 5,H 17) 118.62 -0.001951 0.79 119.42
51. A(C 4,C 5,C 6) 123.68 -0.000937 0.44 124.12
52. A(C 5,C 6,H 18) 116.63 0.001963 -0.85 115.78
53. A(C 5,C 6,C 7) 123.15 -0.004516 1.76 124.91
54. A(C 7,C 6,H 18) 120.22 0.002552 -0.90 119.31
55. A(H 19,C 7,H 20) 120.58 0.005705 -2.42 118.15
56. A(C 6,C 7,H 20) 120.77 -0.001517 0.73 121.50
57. A(C 6,C 7,H 19) 118.65 -0.004188 1.69 120.34
58. A(H 21,C 8,H 22) 103.62 -0.000467 0.19 103.81
59. A(C 3,C 8,C 9) 115.48 0.001658 -0.34 115.14
60. A(C 9,C 8,H 22) 109.09 -0.000337 -0.01 109.07
61. A(C 3,C 8,H 22) 109.45 0.000265 -0.26 109.19
62. A(C 9,C 8,H 21) 108.64 -0.000680 0.30 108.94
63. A(C 3,C 8,H 21) 109.89 -0.000673 0.19 110.07
64. A(C 0,C 9,C 8) 123.93 0.001319 -0.15 123.78
65. A(C 8,C 9,H 23) 117.25 0.001244 -0.68 116.57
66. A(C 0,C 9,H 23) 118.81 -0.002561 0.83 119.64
67. D(H 11,C 1,C 0,C 9) -159.18 0.001182 2.37 -156.81
68. D(H 12,C 1,C 0,C 9) 78.74 -0.003669 7.04 85.78
69. D(C 2,C 1,C 0,C 9) -37.93 -0.001954 5.18 -32.75
70. D(H 11,C 1,C 0,H 10) 19.26 0.001231 1.70 20.96
71. D(C 2,C 1,C 0,H 10) 140.51 -0.001905 4.50 145.01
72. D(C 3,C 2,C 1,H 11) -170.75 0.000715 -4.34 -175.09
73. D(H 13,C 2,C 1,H 12) -167.05 0.004161 -9.01 -176.06
74. D(H 13,C 2,C 1,C 0) -50.37 0.002551 -6.99 -57.36
75. D(C 3,C 2,C 1,H 12) -49.74 0.004108 -7.90 -57.64
76. D(C 3,C 2,C 1,C 0) 66.95 0.002497 -5.88 61.07
77. D(H 13,C 2,C 1,H 11) 71.93 0.000768 -5.45 66.48
78. D(C 4,C 3,C 2,H 14) 53.88 0.000159 0.81 54.69
79. D(C 8,C 3,C 2,C 1) -57.29 -0.000347 1.26 -56.04
80. D(C 4,C 3,C 2,C 1) 176.13 -0.000746 1.56 177.69
81. D(C 4,C 3,C 2,H 13) -67.72 -0.002502 3.70 -64.02
82. D(C 8,C 3,C 2,H 14) -179.54 0.000559 0.51 -179.03
83. D(C 8,C 3,C 2,H 13) 58.85 -0.002102 3.40 62.25
84. D(H 16,C 4,C 3,C 8) 58.08 0.000650 -1.26 56.83
85. D(H 16,C 4,C 3,C 2) -175.49 0.000221 -0.49 -175.98
86. D(C 5,C 4,C 3,H 15) 121.39 -0.001734 1.03 122.42
87. D(C 5,C 4,C 3,C 8) -121.60 0.000805 -0.79 -122.39
88. D(C 5,C 4,C 3,C 2) 4.83 0.000375 -0.02 4.81
89. D(H 17,C 5,C 4,H 16) -179.83 0.000129 0.13 -179.70
90. D(H 17,C 5,C 4,C 3) -0.15 -0.000032 -0.35 -0.50
91. D(C 6,C 5,C 4,H 16) 0.13 0.000135 0.13 0.26
92. D(C 6,C 5,C 4,C 3) 179.80 -0.000027 -0.35 179.45
93. D(H 18,C 6,C 5,H 17) 179.99 0.000005 -0.02 179.97
94. D(H 18,C 6,C 5,C 4) 0.03 0.000002 -0.02 0.01
95. D(C 7,C 6,C 5,H 17) -0.00 0.000003 -0.02 -0.02
96. D(C 7,C 6,C 5,C 4) -179.96 0.000000 -0.01 -179.97
97. D(H 19,C 7,C 6,C 5) -0.01 -0.000002 0.00 -0.01
98. D(H 20,C 7,C 6,H 18) -0.02 0.000001 -0.00 -0.02
99. D(H 20,C 7,C 6,C 5) 179.97 0.000002 -0.00 179.97
100. D(H 19,C 7,C 6,H 18) -180.00 -0.000003 0.01 -179.99
101. D(H 21,C 8,C 3,H 15) 140.14 -0.000398 1.97 142.11
102. D(H 21,C 8,C 3,C 4) 24.71 -0.000821 2.97 27.68
103. D(H 21,C 8,C 3,C 2) -104.25 -0.000452 2.62 -101.63
104. D(C 9,C 8,C 3,H 15) -96.56 -0.000613 2.27 -94.29
105. D(C 9,C 8,C 3,C 4) 148.01 -0.001037 3.27 151.27
106. D(C 9,C 8,C 3,C 2) 19.05 -0.000668 2.92 21.97
107. D(H 23,C 9,C 8,H 21) -43.67 0.001165 -3.65 -47.32
108. D(H 23,C 9,C 8,C 3) -167.62 0.001396 -3.89 -171.51
109. D(C 0,C 9,C 8,H 22) -112.18 0.000281 -3.07 -115.26
110. D(C 0,C 9,C 8,H 21) 135.50 0.001349 -3.45 132.05
111. D(C 0,C 9,C 8,C 3) 11.55 0.001580 -3.69 7.86
112. D(H 23,C 9,C 0,H 10) -0.41 0.000600 -0.21 -0.62
113. D(H 23,C 9,C 0,C 1) 178.02 0.000632 -0.89 177.12
114. D(C 8,C 9,C 0,H 10) -179.57 0.000383 -0.39 -179.96
115. D(C 8,C 9,C 0,C 1) -1.14 0.000415 -1.07 -2.22
----------------------------------------------------------------------------
Geometry step timings:
Preparation and reading OPT file: 0.000 s ( 0.305 %)
Internal coordinates : 0.000 s ( 0.366 %)
B/P matrices and projection : 0.001 s (16.979 %)
Hessian update/contruction : 0.000 s ( 4.397 %)
Making the step : 0.001 s (13.579 %)
Converting the step to Cartesian: 0.000 s ( 1.669 %)
Storing new data : 0.000 s ( 0.387 %)
Checking convergence : 0.000 s ( 0.489 %)
Final printing : 0.003 s (61.828 %)
Total time : 0.005 s
Time for energy+gradient : 5.300 s
Time for complete geometry iter : 5.937 s
*************************************************************
* GEOMETRY OPTIMIZATION CYCLE 4 *
*************************************************************
---------------------------------
CARTESIAN COORDINATES (ANGSTROEM)
---------------------------------
C -3.165667 0.081808 0.006387
C -2.358548 1.002674 -0.884793
C -0.878727 0.960229 -0.452006
C -0.343526 -0.475331 -0.607283
C 1.111651 -0.662356 -0.270374
C 1.966964 0.264594 0.234224
C 3.362264 0.002592 0.545202
C 4.229050 0.914527 1.049222
C -1.215269 -1.505776 0.197292
C -2.619143 -1.047482 0.507326
H -4.198158 0.360353 0.275905
H -2.760924 2.035208 -0.873446
H -2.431614 0.642202 -1.938002
H -0.818233 1.250890 0.618695
H -0.258022 1.661810 -1.044109
H -0.442659 -0.737560 -1.687228
H 1.504531 -1.684905 -0.451990
H 1.602535 1.290343 0.430232
H 3.714896 -1.027608 0.345261
H 3.895558 1.946617 1.255166
H 5.276523 0.654441 1.264919
H -0.704807 -1.778880 1.147710
H -1.261138 -2.465410 -0.365130
H -3.207535 -1.682982 1.193476
----------------------------
CARTESIAN COORDINATES (A.U.)
----------------------------
NO LB ZA FRAG MASS X Y Z
0 C 6.0000 0 12.011 -5.982244 0.154595 0.012069
1 C 6.0000 0 12.011 -4.457011 1.894780 -1.672017
2 C 6.0000 0 12.011 -1.660553 1.814569 -0.854167
3 C 6.0000 0 12.011 -0.649171 -0.898245 -1.147599
4 C 6.0000 0 12.011 2.100717 -1.251671 -0.510932
5 C 6.0000 0 12.011 3.717024 0.500010 0.442619
6 C 6.0000 0 12.011 6.353758 0.004898 1.030282
7 C 6.0000 0 12.011 7.991745 1.728206 1.982743
8 C 6.0000 0 12.011 -2.296526 -2.845505 0.372828
9 C 6.0000 0 12.011 -4.949462 -1.979455 0.958708
10 H 1.0000 0 1.008 -7.933368 0.680968 0.521384
11 H 1.0000 0 1.008 -5.217390 3.845985 -1.650574
12 H 1.0000 0 1.008 -4.595085 1.213587 -3.662294
13 H 1.0000 0 1.008 -1.546236 2.363840 1.169165
14 H 1.0000 0 1.008 -0.487592 3.140365 -1.973080
15 H 1.0000 0 1.008 -0.836505 -1.393785 -3.188399
16 H 1.0000 0 1.008 2.843152 -3.184008 -0.854137
17 H 1.0000 0 1.008 3.028351 2.438396 0.813021
18 H 1.0000 0 1.008 7.020136 -1.941898 0.652449
19 H 1.0000 0 1.008 7.361537 3.678573 2.371920
20 H 1.0000 0 1.008 9.971183 1.236715 2.390351
21 H 1.0000 0 1.008 -1.331891 -3.361596 2.168857
22 H 1.0000 0 1.008 -2.383205 -4.658951 -0.689996
23 H 1.0000 0 1.008 -6.061362 -3.180375 2.255343
--------------------------------
INTERNAL COORDINATES (ANGSTROEM)
--------------------------------
C 0 0 0 0.000000000000 0.00000000 0.00000000
C 1 0 0 1.514475784427 0.00000000 0.00000000
C 2 1 0 1.542393920837 109.23655661 0.00000000
C 3 2 1 1.539929344035 109.31794037 61.05154294
C 4 3 2 1.505333323398 115.41819132 177.75612653
C 5 4 3 1.358460357153 127.37281094 4.78341868
C 6 5 4 1.453345734722 124.12092422 179.45284242
C 7 6 5 1.355352433450 124.90799898 180.02770120
C 4 3 2 1.571335301992 111.52382667 304.07976032
C 1 2 3 1.350898463848 120.72350291 327.36825837
H 1 2 3 1.102843441632 119.28615962 145.10618624
H 2 1 3 1.108223701604 111.53010882 235.92926468
H 2 1 3 1.115583949356 108.91480895 118.46086875
H 3 2 1 1.111100393046 108.38677072 302.61300878
H 3 2 1 1.108185988782 111.71820495 183.01065047
H 4 3 2 1.115738353895 106.60773115 60.52848830
H 5 4 3 1.110380763370 114.82463810 184.00071424
H 6 5 4 1.106069543717 119.41811865 359.50030567
H 7 6 5 1.107085530563 115.77972950 0.00000000
H 8 7 6 1.104010309759 120.34421071 0.00000000
H 8 7 6 1.100622786224 121.50186420 179.96727498
H 9 4 3 1.112857289829 110.10560805 258.37970206
H 9 4 3 1.113247640904 109.23620022 144.98325479
H 10 1 2 1.104928186963 119.71186995 177.16325966
---------------------------
INTERNAL COORDINATES (A.U.)
---------------------------
C 0 0 0 0.000000000000 0.00000000 0.00000000
C 1 0 0 2.861944469023 0.00000000 0.00000000
C 2 1 0 2.914702101006 109.23655661 0.00000000
C 3 2 1 2.910044725816 109.31794037 61.05154294
C 4 3 2 2.844667721488 115.41819132 177.75612653
C 5 4 3 2.567118038808 127.37281094 4.78341868
C 6 5 4 2.746425416526 124.12092422 179.45284242
C 7 6 5 2.561244914165 124.90799898 180.02770120
C 4 3 2 2.969393385328 111.52382667 304.07976032
C 1 2 3 2.552828131407 120.72350291 327.36825837
H 1 2 3 2.084072073275 119.28615962 145.10618624
H 2 1 3 2.094239291152 111.53010882 235.92926468
H 2 1 3 2.108148143680 108.91480895 118.46086875
H 3 2 1 2.099675450149 108.38677072 302.61300878
H 3 2 1 2.094168024246 111.71820495 183.01065047
H 4 3 2 2.108439925973 106.60773115 60.52848830
H 5 4 3 2.098315547144 114.82463810 184.00071424
H 6 5 4 2.090168522696 119.41811865 359.50030567
H 7 6 5 2.092088459590 115.77972950 0.00000000
H 8 7 6 2.086277134470 120.34421071 0.00000000
H 8 7 6 2.079875642716 121.50186420 179.96727498
H 9 4 3 2.102995503915 110.10560805 258.37970206
H 9 4 3 2.103733160543 109.23620022 144.98325479
H 10 1 2 2.088011671011 119.71186995 177.16325966
************************************************************
* 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 ... 24
Number of basis functions ... 210
Number of shells ... 102
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 ... 644
# of shells in Aux-J ... 220
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 = 102
=> 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 ... 5253
Shell pairs after pre-screening ... 4630
Total number of primitive shell pairs ... 18317
Primitive shell pairs kept ... 11548
la=0 lb=0: 1538 shell pairs
la=1 lb=0: 1750 shell pairs
la=1 lb=1: 515 shell pairs
la=2 lb=0: 499 shell pairs
la=2 lb=1: 284 shell pairs
la=2 lb=2: 44 shell pairs
Checking whether 4 symmetric matrices of dimension 210 fit in memory
:Max Core in MB = 4096.00
MB in use = 9.53
MB left = 4086.47
MB needed = 0.68
Data fit in memory = YES
Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.0 sec)
Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 484.745998849958 Eh
Diagonalization of the overlap matrix:
Smallest eigenvalue ... 7.263e-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 ... 104778
Total number of batches ... 1646
Average number of points per batch ... 63
Average number of grid points per atom ... 4366
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: 27.5 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: 12.4 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 -388.6196375585939791 0.00e+00 9.15e-04 7.64e-03 2.67e-02 0.700 0.1
2 -388.6213264276686346 -1.69e-03 8.48e-04 6.97e-03 2.07e-02 0.700 0.1
***Turning on AO-DIIS***
3 -388.6226324143929673 -1.31e-03 6.61e-04 5.31e-03 1.50e-02 0.700 0.1
4 -388.6235605284218195 -9.28e-04 1.64e-03 1.26e-02 1.07e-02 0.000 0.1
*** Initializing SOSCF ***
---------------------------------------S-O-S-C-F--------------------------------------
Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec)
--------------------------------------------------------------------------------------
5 -388.6257397066786439 -2.18e-03 6.87e-05 2.99e-04 2.37e-04 0.1
*** Restarting incremental Fock matrix formation ***
6 -388.6257414516472295 -1.74e-06 6.48e-05 3.78e-04 1.46e-04 0.1
7 -388.6257417626761139 -3.11e-07 3.08e-05 2.42e-04 6.60e-05 0.1
8 -388.6257418873765914 -1.25e-07 2.57e-05 1.95e-04 8.59e-05 0.1
9 -388.6257419056169624 -1.82e-08 1.83e-05 1.34e-04 8.95e-05 0.1
10 -388.6257419757371849 -7.01e-08 1.36e-05 7.79e-05 2.71e-05 0.1
11 -388.6257420002329468 -2.45e-08 6.75e-06 6.10e-05 3.14e-05 0.1
12 -388.6257419946597906 5.57e-09 6.18e-06 3.60e-05 3.30e-05 0.1
**** Energy Check signals convergence ****
*****************************************************
* SUCCESS *
* SCF CONVERGED AFTER 12 CYCLES *
*****************************************************
**** ENERGY FILE WAS UPDATED (orca.en.tmp) ****
----------------
TOTAL SCF ENERGY
----------------
Total Energy : -388.62574200791124 Eh -10575.04406 eV
Components:
Nuclear Repulsion : 484.74599884995774 Eh 13190.60923 eV
Electronic Energy : -873.37174085786899 Eh -23765.65329 eV
One Electron Energy: -1483.68358092539665 Eh -40373.08276 eV
Two Electron Energy: 610.31184006752767 Eh 16607.42947 eV
Virial components:
Potential Energy : -772.46343828597583 Eh -21019.79878 eV
Kinetic Energy : 383.83769627806464 Eh 10444.75472 eV
Virial Ratio : 2.01247414148291
DFT components:
N(Alpha) : 37.000052488400 electrons
N(Beta) : 37.000052488400 electrons
N(Total) : 74.000104976800 electrons
E(X) : -56.303870022868 Eh
E(C) : -2.425885393623 Eh
E(XC) : -58.729755416490 Eh
---------------
SCF CONVERGENCE
---------------
Last Energy change ... -5.5732e-09 Tolerance : 1.0000e-08
Last MAX-Density change ... 3.5951e-05 Tolerance : 1.0000e-07
Last RMS-Density change ... 6.1759e-06 Tolerance : 5.0000e-09
Last DIIS Error ... 2.3652e-04 Tolerance : 5.0000e-07
Last Orbital Gradient ... 3.2988e-05 Tolerance : 1.0000e-05
Last Orbital Rotation ... 4.7765e-05 Tolerance : 1.0000e-05
Total SCF time: 0 days 0 hours 0 min 1 sec
Finished LeanSCF after 1.7 sec
Maximum memory used throughout the entire LEANSCF-calculation: 13.3 MB
-------------------------------------------------------------------------------
DFT DISPERSION CORRECTION
DFTD4 V3.4.0
-------------------------------------------------------------------------------
------------------------- ----------------
Dispersion correction -0.023053021
------------------------- ----------------
------------------------- --------------------
FINAL SINGLE POINT ENERGY -388.648795029146
------------------------- --------------------
************************************************************
* 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 C : -0.000438297 0.000076930 0.000053983
2 C : -0.000272712 0.000309152 -0.000191951
3 C : -0.000052034 0.000348984 -0.000104773
4 C : 0.000041824 -0.000111873 -0.000159646
5 C : 0.000276293 -0.000204198 -0.000115576
6 C : 0.000348780 0.000074763 0.000041666
7 C : 0.000319303 -0.000014844 0.000068979
8 C : 0.000291687 0.000133931 0.000118705
9 C : -0.000092430 -0.000417658 0.000102518
10 C : -0.000365479 -0.000248600 0.000203290
11 H : -0.000118143 0.000018042 0.000025505
12 H : -0.000064828 0.000098814 -0.000034023
13 H : -0.000075843 0.000074815 -0.000078446
14 H : -0.000038823 0.000105855 0.000019141
15 H : -0.000008202 0.000127995 -0.000070631
16 H : 0.000038501 -0.000042134 -0.000092118
17 H : 0.000071257 -0.000076207 -0.000032226
18 H : 0.000087027 0.000046818 0.000026841
19 H : 0.000073974 -0.000008892 0.000015578
20 H : 0.000067885 0.000033853 0.000029342
21 H : 0.000054640 0.000015308 0.000020474
22 H : -0.000031258 -0.000122646 0.000080044
23 H : -0.000028772 -0.000149331 0.000003361
24 H : -0.000084349 -0.000068879 0.000069965
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 ... 0.0013008294
RMS gradient ... 0.0001533042
MAX gradient ... 0.0004382968
------------------
CARTESIAN GRADIENT
------------------
1 C : -0.003161478 0.001205228 0.000606634
2 C : -0.002471030 0.003417164 -0.003358259
3 C : 0.003569849 0.006017379 0.000724684
4 C : 0.000868546 0.000496094 -0.001814331
5 C : -0.001549281 0.000677767 -0.000427047
6 C : 0.002999482 -0.000482714 0.000598456
7 C : -0.001762557 0.000643250 -0.000368340
8 C : 0.003120295 0.001535530 0.001302573
9 C : -0.000208593 -0.001663561 0.000298279
10 C : -0.000078826 -0.002387729 0.001327606
11 H : 0.000173130 0.000470883 0.000930138
12 H : -0.000021971 -0.000202931 -0.000901559
13 H : 0.000839423 -0.003199307 0.000705114
14 H : -0.001372847 -0.002660416 0.000488094
15 H : 0.000100207 -0.000536004 0.000173693
16 H : 0.001463038 0.000339939 0.000121402
17 H : 0.000469563 -0.001825395 -0.000536359
18 H : -0.000493222 0.000827698 0.000231382
19 H : -0.000322197 -0.000894063 -0.000350910
20 H : -0.001640111 0.000508699 -0.000298941
21 H : 0.000324089 -0.000913113 -0.000171399
22 H : -0.000294993 -0.001835455 -0.001023241
23 H : -0.000264926 0.000290451 0.000459415
24 H : -0.000285590 0.000170607 0.001282917
Difference to translation invariance:
: -0.0000000000 0.0000000000 -0.0000000000
Difference to rotation invariance:
: -0.0001721463 -0.0001521179 -0.0002259623
Norm of the Cartesian gradient ... 0.0132958992
RMS gradient ... 0.0015669367
MAX gradient ... 0.0060173790
-------
TIMINGS
-------
Total SCF gradient time .... 0.795 sec
Densities .... 0.001 sec ( 0.1%)
One electron gradient .... 0.032 sec ( 4.1%)
RI-J Coulomb gradient .... 0.169 sec ( 21.2%)
XC gradient .... 0.553 sec ( 69.5%)
Maximum memory used throughout the entire SCFGRAD-calculation: 32.1 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 .... 24
Number of internal coordinates .... 115
Current Energy .... -388.648795029 Eh
Current gradient norm .... 0.013295899 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 .... 0.919424654
Lowest eigenvalues of augmented Hessian:
-0.002514224 0.012115322 0.013803459 0.016154923 0.019355730
Length of the computed step .... 0.427730755
The final length of the internal step .... 0.427730755
Converting the step to Cartesian space:
Initial RMS(Int)= 0.0398860986
Transforming coordinates:
Iter 0: RMS(Cart)= 0.0751734397 RMS(Int)= 1.0073146820
Iter 5: RMS(Cart)= 0.0000001829 RMS(Int)= 0.0000001560
done
Storing new coordinates .... done
The predicted energy change is .... -0.001487105
Previously predicted energy change .... -0.003181391
Actually observed energy change .... -0.003810740
Ratio of predicted to observed change .... 1.197822053
New trust radius .... 0.700000000
.--------------------.
----------------------|Geometry convergence|-------------------------
Item value Tolerance Converged
---------------------------------------------------------------------
Energy change -0.0038107399 0.0000050000 NO
RMS gradient 0.0010195162 0.0001000000 NO
MAX gradient 0.0038184450 0.0003000000 NO
RMS step 0.0398860986 0.0020000000 NO
MAX step 0.1424086266 0.0040000000 NO
-------------------------------------------------------------------------
........................................................
Max(Bonds) 0.0106 Max(Angles) 2.26
Max(Dihed) 8.16 Max(Improp) 0.00
---------------------------------------------------------------------
The optimization has not yet converged - more geometry cycles are needed
---------------------------------------------------------------------------
Redundant Internal Coordinates
(Angstroem and degrees)
Definition Value dE/dq Step New-Value
----------------------------------------------------------------------------
1. B(C 1,C 0) 1.5145 0.003017 -0.0062 1.5083
2. B(C 2,C 1) 1.5424 0.003619 -0.0106 1.5318
3. B(C 3,C 2) 1.5399 0.002145 -0.0035 1.5365
4. B(C 4,C 3) 1.5053 0.001090 -0.0035 1.5019
5. B(C 5,C 4) 1.3585 0.002592 -0.0022 1.3563
6. B(C 6,C 5) 1.4533 -0.000406 -0.0007 1.4527
7. B(C 7,C 6) 1.3554 0.002226 -0.0028 1.3525
8. B(C 8,C 3) 1.5713 0.003818 -0.0027 1.5686
9. B(C 9,C 8) 1.5090 0.001914 -0.0020 1.5070
10. B(C 9,C 0) 1.3509 0.003045 -0.0025 1.3484
11. B(H 10,C 0) 1.1028 0.000184 0.0002 1.1031
12. B(H 11,C 1) 1.1082 -0.000190 0.0012 1.1094
13. B(H 12,C 1) 1.1156 0.000310 0.0015 1.1171
14. B(H 13,C 2) 1.1111 -0.000298 0.0011 1.1122
15. B(H 14,C 2) 1.1082 -0.000378 0.0009 1.1091
16. B(H 15,C 3) 1.1157 -0.000327 0.0006 1.1164
17. B(H 16,C 4) 1.1104 0.001934 -0.0017 1.1086
18. B(H 17,C 5) 1.1061 0.000972 -0.0006 1.1054
19. B(H 18,C 6) 1.1071 0.000792 -0.0002 1.1069
20. B(H 19,C 7) 1.1040 0.000916 -0.0005 1.1035
21. B(H 20,C 7) 1.1006 0.000490 -0.0003 1.1003
22. B(H 21,C 8) 1.1129 -0.000560 0.0009 1.1138
23. B(H 22,C 8) 1.1132 -0.000469 0.0004 1.1136
24. B(H 23,C 9) 1.1049 0.000851 -0.0012 1.1037
25. A(C 9,C 0,H 10) 119.95 0.000013 -0.72 119.23
26. A(C 1,C 0,H 10) 119.29 0.000216 -0.67 118.62
27. A(C 1,C 0,C 9) 120.72 -0.000230 1.37 122.10
28. A(C 0,C 1,C 2) 109.24 0.000069 1.63 110.87
29. A(H 11,C 1,H 12) 106.67 0.001206 -2.26 104.42
30. A(C 0,C 1,H 11) 111.53 -0.000090 -0.65 110.88
31. A(C 0,C 1,H 12) 108.91 -0.000517 0.65 109.56
32. A(C 2,C 1,H 12) 108.59 -0.000556 0.42 109.01
33. A(C 2,C 1,H 11) 111.78 -0.000124 0.24 112.03
34. A(H 13,C 2,H 14) 108.59 0.000550 -1.24 107.35
35. A(C 3,C 2,H 14) 109.98 -0.000229 -0.66 109.32
36. A(C 1,C 2,H 14) 111.72 0.000693 -0.33 111.39
37. A(C 1,C 2,C 3) 109.32 -0.000618 1.34 110.66
38. A(C 3,C 2,H 13) 108.79 0.000166 0.14 108.93
39. A(C 1,C 2,H 13) 108.39 -0.000566 0.81 109.19
40. A(C 2,C 3,C 4) 115.42 0.000631 -0.18 115.24
41. A(C 2,C 3,H 15) 106.61 -0.000534 0.48 107.09
42. A(C 8,C 3,H 15) 106.99 0.001154 -0.78 106.21
43. A(C 4,C 3,C 8) 109.89 -0.000385 -0.45 109.44
44. A(C 2,C 3,C 8) 111.52 0.000107 0.46 111.98
45. A(C 4,C 3,H 15) 105.86 -0.000971 0.42 106.28
46. A(C 5,C 4,H 16) 117.80 -0.000058 -0.27 117.53
47. A(C 3,C 4,H 16) 114.82 -0.000636 -0.04 114.78
48. A(C 3,C 4,C 5) 127.37 0.000694 0.31 127.68
49. A(C 6,C 5,H 17) 116.46 -0.000214 -0.47 115.99
50. A(C 4,C 5,H 17) 119.42 -0.000543 0.44 119.86
51. A(C 4,C 5,C 6) 124.12 0.000757 0.03 124.15
52. A(C 5,C 6,H 18) 115.78 -0.000887 -0.16 115.62
53. A(C 5,C 6,C 7) 124.91 0.000455 0.64 125.55
54. A(C 7,C 6,H 18) 119.31 0.000432 -0.48 118.83
55. A(H 19,C 7,H 20) 118.15 0.001622 -1.40 116.75
56. A(C 6,C 7,H 20) 121.50 -0.000149 0.36 121.86
57. A(C 6,C 7,H 19) 120.34 -0.001473 1.05 121.39
58. A(H 21,C 8,H 22) 103.82 -0.000433 0.22 104.04
59. A(C 3,C 8,C 9) 114.97 0.000381 -0.25 114.72
60. A(C 9,C 8,H 22) 109.10 -0.000436 0.10 109.20
61. A(C 3,C 8,H 22) 109.24 0.000609 -0.29 108.95
62. A(C 9,C 8,H 21) 109.01 -0.000241 0.25 109.26
63. A(C 3,C 8,H 21) 110.11 0.000032 0.02 110.13
64. A(C 0,C 9,C 8) 123.65 -0.000353 0.19 123.84
65. A(C 8,C 9,H 23) 116.64 0.000404 -0.46 116.18
66. A(C 0,C 9,H 23) 119.71 -0.000050 0.27 119.99
67. D(H 11,C 1,C 0,C 9) -156.70 -0.000758 4.08 -152.63
68. D(H 12,C 1,C 0,C 9) 85.83 -0.001863 6.85 92.68
69. D(C 2,C 1,C 0,C 9) -32.63 -0.000930 5.15 -27.48
70. D(H 11,C 1,C 0,H 10) 21.04 -0.000808 4.08 25.12
71. D(C 2,C 1,C 0,H 10) 145.11 -0.000980 5.16 150.26
72. D(C 3,C 2,C 1,H 11) -175.03 0.000665 -4.47 -179.50
73. D(H 13,C 2,C 1,H 12) -176.05 0.002203 -8.16 -184.21
74. D(H 13,C 2,C 1,C 0) -57.39 0.001296 -6.32 -63.71
75. D(C 3,C 2,C 1,H 12) -57.61 0.001724 -6.86 -64.47
76. D(C 3,C 2,C 1,C 0) 61.05 0.000817 -5.03 56.03
77. D(H 13,C 2,C 1,H 11) 66.53 0.001144 -5.77 60.76
78. D(C 4,C 3,C 2,H 14) 54.76 -0.000117 0.23 54.99
79. D(C 8,C 3,C 2,C 1) -55.92 0.000280 -0.05 -55.97
80. D(C 4,C 3,C 2,C 1) 177.76 0.000190 0.28 178.04
81. D(C 4,C 3,C 2,H 13) -64.06 -0.000751 2.05 -62.01
82. D(C 8,C 3,C 2,H 14) -178.92 -0.000027 -0.11 -179.03
83. D(C 8,C 3,C 2,H 13) 62.27 -0.000661 1.71 63.98
84. D(H 16,C 4,C 3,C 8) 56.85 0.000089 -0.98 55.87
85. D(H 16,C 4,C 3,C 2) -176.00 0.000415 -0.88 -176.88
86. D(C 5,C 4,C 3,H 15) 122.43 -0.000540 0.34 122.77
87. D(C 5,C 4,C 3,C 8) -122.37 0.000105 -0.53 -122.89
88. D(C 5,C 4,C 3,C 2) 4.78 0.000431 -0.43 4.36
89. D(H 17,C 5,C 4,H 16) -179.70 0.000121 -0.02 -179.71
90. D(H 17,C 5,C 4,C 3) -0.50 0.000101 -0.48 -0.98
91. D(C 6,C 5,C 4,H 16) 0.26 0.000101 0.02 0.28
92. D(C 6,C 5,C 4,C 3) 179.45 0.000081 -0.44 179.01
93. D(H 18,C 6,C 5,H 17) 179.97 0.000002 -0.03 179.94
94. D(H 18,C 6,C 5,C 4) 0.01 0.000021 -0.07 -0.06
95. D(C 7,C 6,C 5,H 17) -0.02 0.000000 -0.03 -0.05
96. D(C 7,C 6,C 5,C 4) -179.97 0.000019 -0.07 -180.04
97. D(H 19,C 7,C 6,C 5) -0.01 0.000010 -0.02 -0.03
98. D(H 20,C 7,C 6,H 18) -0.02 -0.000001 0.00 -0.02
99. D(H 20,C 7,C 6,C 5) 179.97 0.000000 0.00 179.97
100. D(H 19,C 7,C 6,H 18) -179.99 0.000008 -0.02 -180.01
101. D(H 21,C 8,C 3,H 15) 142.16 -0.000889 3.69 145.85
102. D(H 21,C 8,C 3,C 4) 27.68 -0.000175 3.81 31.49
103. D(H 21,C 8,C 3,C 2) -101.62 -0.000793 4.05 -97.57
104. D(C 9,C 8,C 3,H 15) -94.25 -0.000900 3.84 -90.41
105. D(C 9,C 8,C 3,C 4) 151.27 -0.000186 3.97 155.24
106. D(C 9,C 8,C 3,C 2) 21.97 -0.000803 4.21 26.17
107. D(H 23,C 9,C 8,H 21) -47.28 0.001085 -4.96 -52.24
108. D(H 23,C 9,C 8,C 3) -171.45 0.000956 -5.01 -176.45
109. D(C 0,C 9,C 8,H 22) -115.23 0.000356 -4.02 -119.25
110. D(C 0,C 9,C 8,H 21) 132.03 0.001218 -4.46 127.57
111. D(C 0,C 9,C 8,C 3) 7.86 0.001089 -4.50 3.36
112. D(H 23,C 9,C 0,H 10) -0.56 0.000119 -0.19 -0.75
113. D(H 23,C 9,C 0,C 1) 177.16 0.000073 -0.18 176.98
114. D(C 8,C 9,C 0,H 10) -179.85 -0.000021 -0.69 -180.54
115. D(C 8,C 9,C 0,C 1) -2.12 -0.000067 -0.68 -2.80
----------------------------------------------------------------------------
Geometry step timings:
Preparation and reading OPT file: 0.000 s ( 0.944 %)
Internal coordinates : 0.000 s ( 1.349 %)
B/P matrices and projection : 0.002 s (45.976 %)
Hessian update/contruction : 0.000 s ( 4.879 %)
Making the step : 0.001 s (15.805 %)
Converting the step to Cartesian: 0.000 s ( 2.293 %)
Storing new data : 0.000 s ( 0.585 %)
Checking convergence : 0.000 s ( 0.540 %)
Final printing : 0.001 s (27.630 %)
Total time : 0.004 s
Time for energy+gradient : 5.159 s
Time for complete geometry iter : 5.813 s
*************************************************************
* GEOMETRY OPTIMIZATION CYCLE 5 *
*************************************************************
---------------------------------
CARTESIAN COORDINATES (ANGSTROEM)
---------------------------------
C -3.173262 0.048299 -0.043927
C -2.355562 1.025334 -0.851011
C -0.881133 0.958023 -0.443223
C -0.350694 -0.477141 -0.586199
C 1.102953 -0.658944 -0.255288
C 1.966080 0.270005 0.225901
C 3.359171 0.003679 0.539932
C 4.243776 0.907391 1.019648
C -1.208384 -1.501707 0.235783
C -2.636631 -1.079024 0.465665
H -4.230375 0.285567 0.163409
H -2.767018 2.052200 -0.766976
H -2.443518 0.779318 -1.937093
H -0.780769 1.275893 0.617886
H -0.258366 1.643168 -1.053796
H -0.465132 -0.764511 -1.658851
H 1.490419 -1.685704 -0.412511
H 1.619228 1.304798 0.401635
H 3.699746 -1.034486 0.362772
H 3.949758 1.953524 1.211563
H 5.288254 0.638539 1.237583
H -0.722708 -1.709664 1.216270
H -1.196341 -2.485594 -0.285696
H -3.249490 -1.748961 1.093179
----------------------------
CARTESIAN COORDINATES (A.U.)
----------------------------
NO LB ZA FRAG MASS X Y Z
0 C 6.0000 0 12.011 -5.996596 0.091272 -0.083011
1 C 6.0000 0 12.011 -4.451366 1.937600 -1.608179
2 C 6.0000 0 12.011 -1.665101 1.810401 -0.837570
3 C 6.0000 0 12.011 -0.662715 -0.901666 -1.107755
4 C 6.0000 0 12.011 2.084278 -1.245224 -0.482424
5 C 6.0000 0 12.011 3.715353 0.510236 0.426891
6 C 6.0000 0 12.011 6.347913 0.006952 1.020324
7 C 6.0000 0 12.011 8.019574 1.714720 1.926856
8 C 6.0000 0 12.011 -2.283515 -2.837815 0.445566
9 C 6.0000 0 12.011 -4.982510 -2.039061 0.879979
10 H 1.0000 0 1.008 -7.994250 0.539643 0.308798
11 H 1.0000 0 1.008 -5.228905 3.878096 -1.449374
12 H 1.0000 0 1.008 -4.617580 1.472698 -3.660575
13 H 1.0000 0 1.008 -1.475440 2.411088 1.167636
14 H 1.0000 0 1.008 -0.488242 3.105137 -1.991387
15 H 1.0000 0 1.008 -0.878972 -1.444716 -3.134775
16 H 1.0000 0 1.008 2.816484 -3.185519 -0.779532
17 H 1.0000 0 1.008 3.059898 2.465710 0.758981
18 H 1.0000 0 1.008 6.991506 -1.954895 0.685539
19 H 1.0000 0 1.008 7.463962 3.691625 2.289523
20 H 1.0000 0 1.008 9.993351 1.206664 2.338693
21 H 1.0000 0 1.008 -1.365721 -3.230796 2.298417
22 H 1.0000 0 1.008 -2.260757 -4.697092 -0.539887
23 H 1.0000 0 1.008 -6.140647 -3.305058 2.065809
--------------------------------
INTERNAL COORDINATES (ANGSTROEM)
--------------------------------
C 0 0 0 0.000000000000 0.00000000 0.00000000
C 1 0 0 1.508182667975 0.00000000 0.00000000
C 2 1 0 1.531261228129 110.55244132 0.00000000
C 3 2 1 1.536718779187 110.40421721 56.02187531
C 4 3 2 1.501879405331 115.25467420 178.11258549
C 5 4 3 1.356273610852 127.67764527 4.32533269
C 6 5 4 1.452669187266 124.15405851 179.01106285
C 7 6 5 1.352533993901 125.54807552 179.96216515
C 4 3 2 1.568764890767 111.86830954 304.13182920
C 1 2 3 1.348523753552 121.87230867 332.59317707
H 1 2 3 1.103073724922 118.73940207 150.32958724
H 2 1 3 1.109419905792 110.97755448 234.85317786
H 2 1 3 1.117064147986 109.56838129 120.11297947
H 3 2 1 1.112234898325 109.17121124 296.29243501
H 3 2 1 1.109081725311 111.52523793 177.85005730
H 4 3 2 1.116360743284 107.12263596 60.14305288
H 5 4 3 1.108641527934 114.78004441 183.09118371
H 6 5 4 1.105433880777 119.85970604 359.02081808
H 7 6 5 1.106870582990 115.62176021 359.94568736
H 8 7 6 1.103481765685 121.38982363 359.97414685
H 8 7 6 1.100323173343 121.85908859 179.96782202
H 9 4 3 1.113768738313 110.16957066 262.44332594
H 9 4 3 1.113606567389 109.01101341 148.87296532
H 10 1 2 1.103714785309 120.08624974 177.02260060
---------------------------
INTERNAL COORDINATES (A.U.)
---------------------------
C 0 0 0 0.000000000000 0.00000000 0.00000000
C 1 0 0 2.850052202400 0.00000000 0.00000000
C 2 1 0 2.893664360655 110.55244132 0.00000000
C 3 2 1 2.903977637518 110.40421721 56.02187531
C 4 3 2 2.838140762252 115.25467420 178.11258549
C 5 4 3 2.562985687174 127.67764527 4.32533269
C 6 5 4 2.745146927119 124.15405851 179.01106285
C 7 6 5 2.555918835292 125.54807552 179.96216515
C 4 3 2 2.964536012060 111.86830954 304.13182920
C 1 2 3 2.548340579301 121.87230867 332.59317707
H 1 2 3 2.084507245626 118.73940207 150.32958724
H 2 1 3 2.096499789468 110.97755448 234.85317786
H 2 1 3 2.110945313715 109.56838129 120.11297947
H 3 2 1 2.101819354425 109.17121124 296.29243501
H 3 2 1 2.095860720975 111.52523793 177.85005730
H 4 3 2 2.109616071467 107.12263596 60.14305288
H 5 4 3 2.095028868488 114.78004441 183.09118371
H 6 5 4 2.088967293826 119.85970604 359.02081808
H 7 6 5 2.091682267544 115.62176021 359.94568736
H 8 7 6 2.085278330921 121.38982363 359.97414685
H 8 7 6 2.079309456426 121.85908859 179.96782202
H 9 4 3 2.104717891934 110.16957066 262.44332594
H 9 4 3 2.104411433302 109.01101341 148.87296532
H 10 1 2 2.085718674194 120.08624974 177.02260060
************************************************************
* 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 ... 24
Number of basis functions ... 210
Number of shells ... 102
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 ... 644
# of shells in Aux-J ... 220
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 = 102
=> 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 ... 5253
Shell pairs after pre-screening ... 4627
Total number of primitive shell pairs ... 18317
Primitive shell pairs kept ... 11544
la=0 lb=0: 1536 shell pairs
la=1 lb=0: 1748 shell pairs
la=1 lb=1: 515 shell pairs
la=2 lb=0: 499 shell pairs
la=2 lb=1: 284 shell pairs
la=2 lb=2: 45 shell pairs
Checking whether 4 symmetric matrices of dimension 210 fit in memory
:Max Core in MB = 4096.00
MB in use = 9.53
MB left = 4086.47
MB needed = 0.68
Data fit in memory = YES
Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.0 sec)
Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 484.995789127052 Eh
Diagonalization of the overlap matrix:
Smallest eigenvalue ... 6.983e-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 ... 104780
Total number of batches ... 1648
Average number of points per batch ... 63
Average number of grid points per atom ... 4366
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: 27.5 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: 12.4 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 -388.6215836573730371 0.00e+00 8.77e-04 8.01e-03 2.90e-02 0.700 0.2
2 -388.6232408862155694 -1.66e-03 8.21e-04 7.29e-03 2.25e-02 0.700 0.1
***Turning on AO-DIIS***
3 -388.6245340352957669 -1.29e-03 6.44e-04 5.53e-03 1.63e-02 0.700 0.1
4 -388.6254563059277984 -9.22e-04 1.60e-03 1.32e-02 1.16e-02 0.000 0.1
*** Initializing SOSCF ***
---------------------------------------S-O-S-C-F--------------------------------------
Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec)
--------------------------------------------------------------------------------------
5 -388.6276212339858489 -2.16e-03 7.14e-05 3.74e-04 2.72e-04 0.2
*** Restarting incremental Fock matrix formation ***
6 -388.6276232956885792 -2.06e-06 6.84e-05 4.37e-04 1.68e-04 0.1
7 -388.6276237852499094 -4.90e-07 2.93e-05 1.95e-04 5.03e-05 0.1
8 -388.6276237747620712 1.05e-08 2.18e-05 1.58e-04 8.10e-05 0.1
9 -388.6276238772108513 -1.02e-07 1.81e-05 1.45e-04 5.28e-05 0.1
10 -388.6276238369375164 4.03e-08 1.32e-05 8.30e-05 4.79e-05 0.1
11 -388.6276239107651804 -7.38e-08 5.59e-06 5.61e-05 1.52e-05 0.1
12 -388.6276239010169888 9.75e-09 4.11e-06 3.57e-05 3.43e-05 0.1
**** Energy Check signals convergence ****
*****************************************************
* SUCCESS *
* SCF CONVERGED AFTER 12 CYCLES *
*****************************************************
**** ENERGY FILE WAS UPDATED (orca.en.tmp) ****
----------------
TOTAL SCF ENERGY
----------------
Total Energy : -388.62762391100051 Eh -10575.09527 eV
Components:
Nuclear Repulsion : 484.99578912705198 Eh 13197.40637 eV
Electronic Energy : -873.62341303805249 Eh -23772.50164 eV
One Electron Energy: -1484.16136459174118 Eh -40386.08392 eV
Two Electron Energy: 610.53795155368869 Eh 16613.58228 eV
Virial components:
Potential Energy : -772.51389959771791 Eh -21021.17190 eV
Kinetic Energy : 383.88627568671740 Eh 10446.07663 eV
Virial Ratio : 2.01235091881261
DFT components:
N(Alpha) : 37.000043086296 electrons
N(Beta) : 37.000043086296 electrons
N(Total) : 74.000086172593 electrons
E(X) : -56.316314108361 Eh
E(C) : -2.426728751730 Eh
E(XC) : -58.743042860091 Eh
---------------
SCF CONVERGENCE
---------------
Last Energy change ... -9.7482e-09 Tolerance : 1.0000e-08
Last MAX-Density change ... 3.5687e-05 Tolerance : 1.0000e-07
Last RMS-Density change ... 4.1130e-06 Tolerance : 5.0000e-09
Last DIIS Error ... 2.7167e-04 Tolerance : 5.0000e-07
Last Orbital Gradient ... 3.4332e-05 Tolerance : 1.0000e-05
Last Orbital Rotation ... 4.8746e-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: 13.3 MB
-------------------------------------------------------------------------------
DFT DISPERSION CORRECTION
DFTD4 V3.4.0
-------------------------------------------------------------------------------
------------------------- ----------------
Dispersion correction -0.023045291
------------------------- ----------------
------------------------- --------------------
FINAL SINGLE POINT ENERGY -388.650669202131
------------------------- --------------------
************************************************************
* 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 C : -0.000441545 0.000069203 0.000040468
2 C : -0.000274596 0.000319347 -0.000185158
3 C : -0.000048904 0.000350335 -0.000103101
4 C : 0.000041803 -0.000113188 -0.000152423
5 C : 0.000271738 -0.000202666 -0.000111225
6 C : 0.000346339 0.000075760 0.000037458
7 C : 0.000320413 -0.000015466 0.000067833
8 C : 0.000295088 0.000132702 0.000114801
9 C : -0.000088823 -0.000416508 0.000113363
10 C : -0.000367357 -0.000257853 0.000191871
11 H : -0.000118633 0.000015142 0.000020255
12 H : -0.000064652 0.000099631 -0.000029372
13 H : -0.000073981 0.000077660 -0.000079139
14 H : -0.000035579 0.000109536 0.000021759
15 H : -0.000008662 0.000125795 -0.000071105
16 H : 0.000037301 -0.000043695 -0.000089492
17 H : 0.000070457 -0.000076128 -0.000030960
18 H : 0.000086916 0.000047135 0.000025137
19 H : 0.000074376 -0.000008660 0.000015626
20 H : 0.000067882 0.000033893 0.000028180
21 H : 0.000054982 0.000015065 0.000019952
22 H : -0.000032199 -0.000119346 0.000084369
23 H : -0.000027231 -0.000146882 0.000006560
24 H : -0.000085132 -0.000070810 0.000064342
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 ... 0.0013006215
RMS gradient ... 0.0001532797
MAX gradient ... 0.0004415451
------------------
CARTESIAN GRADIENT
------------------
1 C : 0.000404992 0.000317318 -0.001135642
2 C : 0.001170271 0.001079839 0.002790596
3 C : -0.001394771 0.002525439 -0.001308278
4 C : 0.002261370 0.002895335 -0.001554395
5 C : -0.001893446 0.001710875 0.000170072
6 C : 0.001353253 -0.003264530 -0.000449993
7 C : -0.001280120 0.003552279 0.000573750
8 C : 0.000383640 -0.001717890 -0.000345025
9 C : -0.000910039 -0.002433433 0.000634251
10 C : -0.002486641 -0.000245325 0.001372693
11 H : 0.000159098 0.000101144 0.000990256
12 H : -0.001124303 -0.000542762 -0.002648490
13 H : 0.000366610 -0.000381409 -0.000271368
14 H : -0.000076327 -0.000967038 0.000322593
15 H : 0.000678177 -0.000649849 0.000300049
16 H : 0.001061604 -0.000661821 0.000196161
17 H : 0.000177622 -0.000753517 -0.000177756
18 H : 0.000398137 0.000588113 0.000342180
19 H : -0.000261636 -0.000529132 -0.000210305
20 H : 0.000319473 0.000404749 0.000194296
21 H : 0.000147488 0.000518134 0.000174894
22 H : 0.000050027 -0.001725879 -0.000747813
23 H : -0.000213030 0.000172790 -0.000068056
24 H : 0.000708554 0.000006570 0.000855329
Difference to translation invariance:
: 0.0000000000 -0.0000000000 -0.0000000000
Difference to rotation invariance:
: -0.0002699646 -0.0000523090 -0.0001511861
Norm of the Cartesian gradient ... 0.0105274939
RMS gradient ... 0.0012406771
MAX gradient ... 0.0035522785
-------
TIMINGS
-------
Total SCF gradient time .... 0.829 sec
Densities .... 0.001 sec ( 0.1%)
One electron gradient .... 0.045 sec ( 5.5%)
RI-J Coulomb gradient .... 0.210 sec ( 25.3%)
XC gradient .... 0.536 sec ( 64.6%)
Maximum memory used throughout the entire SCFGRAD-calculation: 32.1 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 .... 24
Number of internal coordinates .... 115
Current Energy .... -388.650669202 Eh
Current gradient norm .... 0.010527494 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 .... 0.898744518
Lowest eigenvalues of augmented Hessian:
-0.001790820 0.006566045 0.013798998 0.016154990 0.020736740
Length of the computed step .... 0.487872439
The final length of the internal step .... 0.487872439
Converting the step to Cartesian space:
Initial RMS(Int)= 0.0454943396
Transforming coordinates:
Iter 0: RMS(Cart)= 0.0922983422 RMS(Int)= 0.8172112925
Iter 5: RMS(Cart)= 0.0000003796 RMS(Int)= 0.0000002597
done
Storing new coordinates .... done
The predicted energy change is .... -0.001108535
Previously predicted energy change .... -0.001487105
Actually observed energy change .... -0.001874173
Ratio of predicted to observed change .... 1.260282698
New trust radius .... 0.700000000
.--------------------.
----------------------|Geometry convergence|-------------------------
Item value Tolerance Converged
---------------------------------------------------------------------
Energy change -0.0018741730 0.0000050000 NO
RMS gradient 0.0007154823 0.0001000000 NO
MAX gradient 0.0036973941 0.0003000000 NO
RMS step 0.0454943396 0.0020000000 NO
MAX step 0.1283732433 0.0040000000 NO
-------------------------------------------------------------------------
........................................................
Max(Bonds) 0.0091 Max(Angles) 1.20
Max(Dihed) 7.36 Max(Improp) 0.00
---------------------------------------------------------------------
The optimization has not yet converged - more geometry cycles are needed
---------------------------------------------------------------------------
Redundant Internal Coordinates
(Angstroem and degrees)
Definition Value dE/dq Step New-Value
----------------------------------------------------------------------------
1. B(C 1,C 0) 1.5082 0.001036 -0.0043 1.5039
2. B(C 2,C 1) 1.5313 -0.000117 -0.0053 1.5259
3. B(C 3,C 2) 1.5367 0.000650 -0.0036 1.5332
4. B(C 4,C 3) 1.5019 -0.000638 -0.0010 1.5008
5. B(C 5,C 4) 1.3563 0.000470 -0.0017 1.3546
6. B(C 6,C 5) 1.4527 -0.000988 0.0010 1.4537
7. B(C 7,C 6) 1.3525 0.000035 -0.0017 1.3509
8. B(C 8,C 3) 1.5688 0.003697 -0.0091 1.5597
9. B(C 9,C 8) 1.5071 0.001166 -0.0032 1.5039
10. B(C 9,C 0) 1.3485 0.000803 -0.0017 1.3468
11. B(H 10,C 0) 1.1031 0.000055 0.0001 1.1031
12. B(H 11,C 1) 1.1094 -0.000285 0.0014 1.1108
13. B(H 12,C 1) 1.1171 0.000315 0.0003 1.1174
14. B(H 13,C 2) 1.1122 0.000028 0.0006 1.1129
15. B(H 14,C 2) 1.1091 -0.000188 0.0009 1.1100
16. B(H 15,C 3) 1.1164 -0.000126 0.0006 1.1170
17. B(H 16,C 4) 1.1086 0.000784 -0.0023 1.1063
18. B(H 17,C 5) 1.1054 0.000481 -0.0012 1.1042
19. B(H 18,C 6) 1.1069 0.000449 -0.0009 1.1059
20. B(H 19,C 7) 1.1035 0.000333 -0.0009 1.1026
21. B(H 20,C 7) 1.1003 0.000048 -0.0002 1.1001
22. B(H 21,C 8) 1.1138 -0.000317 0.0012 1.1150
23. B(H 22,C 8) 1.1136 -0.000120 0.0004 1.1140
24. B(H 23,C 9) 1.1037 0.000089 -0.0008 1.1029
25. A(C 9,C 0,H 10) 119.35 -0.000943 -0.35 119.00
26. A(C 1,C 0,H 10) 118.74 -0.000117 -0.53 118.21
27. A(C 1,C 0,C 9) 121.87 0.001062 0.89 122.77
28. A(C 0,C 1,C 2) 110.55 0.000025 1.20 111.76
29. A(H 11,C 1,H 12) 104.38 -0.000673 -1.13 103.25
30. A(C 0,C 1,H 11) 110.98 -0.000113 -0.65 110.33
31. A(C 0,C 1,H 12) 109.57 0.000134 0.45 110.02
32. A(C 2,C 1,H 12) 108.97 -0.000380 0.49 109.46
33. A(C 2,C 1,H 11) 112.19 0.000953 -0.49 111.70
34. A(H 13,C 2,H 14) 107.34 0.000218 -0.92 106.42
35. A(C 3,C 2,H 14) 109.38 -0.000968 -0.24 109.15
36. A(C 1,C 2,H 14) 111.53 0.001099 -0.60 110.92
37. A(C 1,C 2,C 3) 110.40 -0.000299 0.94 111.35
38. A(C 3,C 2,H 13) 108.94 -0.000045 0.21 109.15
39. A(C 1,C 2,H 13) 109.17 -0.000007 0.55 109.73
40. A(C 2,C 3,C 4) 115.25 0.000437 -0.24 115.02
41. A(C 2,C 3,H 15) 107.12 -0.000030 0.30 107.42
42. A(C 8,C 3,H 15) 106.22 0.000168 -0.42 105.79
43. A(C 4,C 3,C 8) 109.55 -0.000663 -0.02 109.54
44. A(C 2,C 3,C 8) 111.87 0.000462 -0.10 111.77
45. A(C 4,C 3,H 15) 106.25 -0.000417 0.47 106.71
46. A(C 5,C 4,H 16) 117.53 -0.000516 -0.07 117.46
47. A(C 3,C 4,H 16) 114.78 -0.000757 0.13 114.91
48. A(C 3,C 4,C 5) 127.68 0.001273 -0.07 127.61
49. A(C 6,C 5,H 17) 115.99 -0.001191 -0.04 115.94
50. A(C 4,C 5,H 17) 119.86 0.000107 0.24 120.09
51. A(C 4,C 5,C 6) 124.15 0.001084 -0.19 123.96
52. A(C 5,C 6,H 18) 115.62 -0.001515 0.21 115.83
53. A(C 5,C 6,C 7) 125.55 0.002116 -0.02 125.53
54. A(C 7,C 6,H 18) 118.83 -0.000601 -0.20 118.63
55. A(H 19,C 7,H 20) 116.75 -0.000697 -0.69 116.06
56. A(C 6,C 7,H 20) 121.86 0.000477 0.11 121.96
57. A(C 6,C 7,H 19) 121.39 0.000220 0.58 121.97
58. A(H 21,C 8,H 22) 104.04 -0.000099 0.15 104.19
59. A(C 3,C 8,C 9) 114.51 -0.000478 -0.26 114.25
60. A(C 9,C 8,H 22) 109.24 -0.000223 0.16 109.40
61. A(C 3,C 8,H 22) 109.01 0.000449 -0.19 108.82
62. A(C 9,C 8,H 21) 109.35 0.000040 0.24 109.59
63. A(C 3,C 8,H 21) 110.17 0.000343 -0.05 110.12
64. A(C 0,C 9,C 8) 123.64 -0.000832 0.32 123.96
65. A(C 8,C 9,H 23) 116.28 -0.000260 -0.24 116.04
66. A(C 0,C 9,H 23) 120.09 0.001093 -0.08 120.00
67. D(H 11,C 1,C 0,C 9) -152.55 -0.001658 5.63 -146.93
68. D(H 12,C 1,C 0,C 9) 92.71 -0.000857 7.10 99.81
69. D(C 2,C 1,C 0,C 9) -27.41 -0.000488 5.50 -21.91
70. D(H 11,C 1,C 0,H 10) 25.18 -0.001624 6.05 31.23
71. D(C 2,C 1,C 0,H 10) 150.33 -0.000454 5.91 156.24
72. D(C 3,C 2,C 1,H 11) -179.52 0.000761 -4.80 -184.32
73. D(H 13,C 2,C 1,H 12) 175.82 0.000494 -7.36 168.47
74. D(H 13,C 2,C 1,C 0) -63.71 0.000433 -5.81 -69.52
75. D(C 3,C 2,C 1,H 12) -64.45 0.000251 -6.19 -70.64
76. D(C 3,C 2,C 1,C 0) 56.02 0.000190 -4.65 51.37
77. D(H 13,C 2,C 1,H 11) 60.75 0.001004 -5.96 54.79
78. D(C 4,C 3,C 2,H 14) 55.03 -0.000126 -0.69 54.34
79. D(C 8,C 3,C 2,C 1) -55.87 0.000254 -1.28 -57.15
80. D(C 4,C 3,C 2,C 1) 178.11 0.000404 -0.99 177.12
81. D(C 4,C 3,C 2,H 13) -62.02 0.000185 0.38 -61.64
82. D(C 8,C 3,C 2,H 14) -178.95 -0.000276 -0.98 -179.93
83. D(C 8,C 3,C 2,H 13) 64.00 0.000035 0.09 64.09
84. D(H 16,C 4,C 3,C 8) 55.89 -0.000128 -0.74 55.15
85. D(H 16,C 4,C 3,C 2) -176.91 0.000283 -1.09 -178.00
86. D(C 5,C 4,C 3,H 15) 122.78 0.000198 -0.30 122.49
87. D(C 5,C 4,C 3,C 8) -122.87 -0.000143 -0.52 -123.39
88. D(C 5,C 4,C 3,C 2) 4.33 0.000268 -0.86 3.47
89. D(H 17,C 5,C 4,H 16) -179.72 0.000053 -0.13 -179.84
90. D(H 17,C 5,C 4,C 3) -0.98 0.000066 -0.36 -1.34
91. D(C 6,C 5,C 4,H 16) 0.27 0.000018 -0.02 0.25
92. D(C 6,C 5,C 4,C 3) 179.01 0.000031 -0.25 178.76
93. D(H 18,C 6,C 5,H 17) 179.94 -0.000010 0.01 179.94
94. D(H 18,C 6,C 5,C 4) -0.05 0.000024 -0.10 -0.16
95. D(C 7,C 6,C 5,H 17) -0.05 -0.000011 0.01 -0.04
96. D(C 7,C 6,C 5,C 4) 179.96 0.000023 -0.10 179.86
97. D(H 19,C 7,C 6,C 5) -0.03 0.000005 -0.02 -0.04
98. D(H 20,C 7,C 6,H 18) -0.02 0.000000 -0.00 -0.02
99. D(H 20,C 7,C 6,C 5) 179.97 0.000001 -0.00 179.96
100. D(H 19,C 7,C 6,H 18) 179.99 0.000004 -0.02 179.98
101. D(H 21,C 8,C 3,H 15) 145.88 -0.001044 5.80 151.69
102. D(H 21,C 8,C 3,C 4) 31.52 -0.000328 5.43 36.95
103. D(H 21,C 8,C 3,C 2) -97.56 -0.000738 5.85 -91.71
104. D(C 9,C 8,C 3,H 15) -90.38 -0.001075 5.88 -84.49
105. D(C 9,C 8,C 3,C 4) 155.26 -0.000358 5.51 160.77
106. D(C 9,C 8,C 3,C 2) 26.18 -0.000768 5.92 32.11
107. D(H 23,C 9,C 8,H 21) -52.21 0.000791 -6.26 -58.47
108. D(H 23,C 9,C 8,C 3) -176.39 0.000656 -6.18 -182.57
109. D(C 0,C 9,C 8,H 22) -119.19 0.000721 -5.44 -124.64
110. D(C 0,C 9,C 8,H 21) 127.55 0.000935 -5.83 121.72
111. D(C 0,C 9,C 8,C 3) 3.37 0.000800 -5.75 -2.38
112. D(H 23,C 9,C 0,H 10) -0.70 -0.000137 -0.29 -0.99
113. D(H 23,C 9,C 0,C 1) 177.02 -0.000084 0.14 177.16
114. D(C 8,C 9,C 0,H 10) 179.55 -0.000282 -0.73 178.82
115. D(C 8,C 9,C 0,C 1) -2.73 -0.000229 -0.31 -3.04
----------------------------------------------------------------------------
Geometry step timings:
Preparation and reading OPT file: 0.000 s ( 0.366 %)
Internal coordinates : 0.000 s ( 0.448 %)
B/P matrices and projection : 0.003 s (58.425 %)
Hessian update/contruction : 0.000 s ( 5.718 %)
Making the step : 0.001 s (14.632 %)
Converting the step to Cartesian: 0.000 s ( 1.689 %)
Storing new data : 0.000 s ( 0.427 %)
Checking convergence : 0.000 s ( 0.448 %)
Final printing : 0.001 s (17.786 %)
Total time : 0.005 s
Time for energy+gradient : 5.670 s
Time for complete geometry iter : 6.325 s
*************************************************************
* GEOMETRY OPTIMIZATION CYCLE 6 *
*************************************************************
---------------------------------
CARTESIAN COORDINATES (ANGSTROEM)
---------------------------------
C -3.183369 0.014419 -0.114693
C -2.346612 1.047173 -0.818285
C -0.879812 0.951768 -0.409457
C -0.358116 -0.482943 -0.551943
C 1.097609 -0.664439 -0.235014
C 1.968172 0.270031 0.216323
C 3.363035 -0.000559 0.523331
C 4.258328 0.906117 0.971914
C -1.206807 -1.488148 0.285828
C -2.657858 -1.111275 0.405688
H -4.263307 0.206648 0.002248
H -2.758153 2.064336 -0.645519
H -2.433662 0.921076 -1.925139
H -0.762315 1.280143 0.647362
H -0.250851 1.631553 -1.021302
H -0.494403 -0.784680 -1.618726
H 1.479337 -1.693848 -0.371257
H 1.632733 1.310752 0.370354
H 3.696823 -1.043612 0.369374
H 3.985299 1.960417 1.144202
H 5.302906 0.636071 1.186739
H -0.765267 -1.610756 1.302281
H -1.123152 -2.500253 -0.172004
H -3.300557 -1.819992 0.954352
----------------------------
CARTESIAN COORDINATES (A.U.)
----------------------------
NO LB ZA FRAG MASS X Y Z
0 C 6.0000 0 12.011 -6.015695 0.027248 -0.216739
1 C 6.0000 0 12.011 -4.434454 1.978871 -1.546335
2 C 6.0000 0 12.011 -1.662605 1.798582 -0.773761
3 C 6.0000 0 12.011 -0.676741 -0.912630 -1.043021
4 C 6.0000 0 12.011 2.074180 -1.255608 -0.444112
5 C 6.0000 0 12.011 3.719307 0.510284 0.408790
6 C 6.0000 0 12.011 6.355215 -0.001057 0.988952
7 C 6.0000 0 12.011 8.047073 1.712313 1.836650
8 C 6.0000 0 12.011 -2.280534 -2.812192 0.540137
9 C 6.0000 0 12.011 -5.022624 -2.100005 0.766638
10 H 1.0000 0 1.008 -8.056482 0.390509 0.004247
11 H 1.0000 0 1.008 -5.212154 3.901029 -1.219853
12 H 1.0000 0 1.008 -4.598955 1.740582 -3.637985
13 H 1.0000 0 1.008 -1.440566 2.419119 1.223336
14 H 1.0000 0 1.008 -0.474040 3.083189 -1.929980
15 H 1.0000 0 1.008 -0.934287 -1.482831 -3.058948
16 H 1.0000 0 1.008 2.795542 -3.200909 -0.701574
17 H 1.0000 0 1.008 3.085418 2.476962 0.699867
18 H 1.0000 0 1.008 6.985984 -1.972141 0.698016
19 H 1.0000 0 1.008 7.531123 3.704651 2.162229
20 H 1.0000 0 1.008 10.021040 1.202000 2.242611
21 H 1.0000 0 1.008 -1.446146 -3.043887 2.460955
22 H 1.0000 0 1.008 -2.122449 -4.724793 -0.325040
23 H 1.0000 0 1.008 -6.237149 -3.439287 1.803464
--------------------------------
INTERNAL COORDINATES (ANGSTROEM)
--------------------------------
C 0 0 0 0.000000000000 0.00000000 0.00000000
C 1 0 0 1.503923415491 0.00000000 0.00000000
C 2 1 0 1.525694631550 111.50612927 0.00000000
C 3 2 1 1.533253519016 111.14512422 51.34373379
C 4 3 2 1.500839054844 115.05957425 177.18220105
C 5 4 3 1.354555333318 127.61185825 3.41412102
C 6 5 4 1.453655606493 123.96280553 178.76342639
C 7 6 5 1.350865341455 125.53115847 179.86330293
C 4 3 2 1.559671269695 111.59293501 302.94786994
C 1 2 3 1.346901477905 122.52022477 338.11785530
H 1 2 3 1.103128757679 118.33435309 156.27127584
H 2 1 3 1.110780812159 110.48280140 234.98734256
H 2 1 3 1.117408923905 110.03419282 121.66588265
H 3 2 1 1.112879389457 109.72566741 290.49519519
H 3 2 1 1.109979313731 111.02439494 173.12064711
H 4 3 2 1.116980173096 107.45841952 58.52368770
H 5 4 3 1.106328020163 114.90950023 181.95536376
H 6 5 4 1.104239947932 120.09486722 358.66146401
H 7 6 5 1.105928039561 115.83437688 359.84450311
H 8 7 6 1.102622739360 121.97466444 359.95669065
H 8 7 6 1.100099252076 121.96459113 179.96478317
H 9 4 3 1.114974003070 110.18593734 268.29715184
H 9 4 3 1.113985879053 108.90092089 154.60524188
H 10 1 2 1.102893972886 120.12585444 177.17502538
---------------------------
INTERNAL COORDINATES (A.U.)
---------------------------
C 0 0 0 0.000000000000 0.00000000 0.00000000
C 1 0 0 2.842003381670 0.00000000 0.00000000
C 2 1 0 2.883145017624 111.50612927 0.00000000
C 3 2 1 2.897429244812 111.14512422 51.34373379
C 4 3 2 2.836174784748 115.05957425 177.18220105
C 5 4 3 2.559738613213 127.61185825 3.41412102
C 6 5 4 2.747010989311 123.96280553 178.76342639
C 7 6 5 2.552765539155 125.53115847 179.86330293
C 4 3 2 2.947351558668 111.59293501 302.94786994
C 1 2 3 2.545274922615 122.52022477 338.11785530
H 1 2 3 2.084611242467 118.33435309 156.27127584
H 2 1 3 2.099071529795 110.48280140 234.98734256
H 2 1 3 2.111596845779 110.03419282 121.66588265
H 3 2 1 2.103037266159 109.72566741 290.49519519
H 3 2 1 2.097556917269 111.02439494 173.12064711
H 4 3 2 2.110786624171 107.45841952 58.52368770
H 5 4 3 2.090656972391 114.90950023 181.95536376
H 6 5 4 2.086711087727 120.09486722 358.66146401
H 7 6 5 2.089901118594 115.83437688 359.84450311
H 8 7 6 2.083655006424 121.97466444 359.95669065
H 8 7 6 2.078886306555 121.96459113 179.96478317
H 9 4 3 2.106995512243 110.18593734 268.29715184
H 9 4 3 2.105128228465 108.90092089 154.60524188
H 10 1 2 2.084167563508 120.12585444 177.17502538
************************************************************
* 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 ... 24
Number of basis functions ... 210
Number of shells ... 102
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 ... 644
# of shells in Aux-J ... 220
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 = 102
=> 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 ... 5253
Shell pairs after pre-screening ... 4620
Total number of primitive shell pairs ... 18317
Primitive shell pairs kept ... 11535
la=0 lb=0: 1536 shell pairs
la=1 lb=0: 1742 shell pairs
la=1 lb=1: 515 shell pairs
la=2 lb=0: 499 shell pairs
la=2 lb=1: 284 shell pairs
la=2 lb=2: 44 shell pairs
Checking whether 4 symmetric matrices of dimension 210 fit in memory
:Max Core in MB = 4096.00
MB in use = 9.52
MB left = 4086.48
MB needed = 0.68
Data fit in memory = YES
Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.0 sec)
Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 485.442692937326 Eh
Diagonalization of the overlap matrix:
Smallest eigenvalue ... 6.716e-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 ... 104769
Total number of batches ... 1650
Average number of points per batch ... 63
Average number of grid points per atom ... 4365
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: 27.5 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: 12.4 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 -388.6203975842027489 0.00e+00 1.02e-03 8.57e-03 3.25e-02 0.700 0.1
2 -388.6227515111873458 -2.35e-03 9.58e-04 7.78e-03 2.52e-02 0.700 0.1
***Turning on AO-DIIS***
3 -388.6245924808541190 -1.84e-03 7.54e-04 5.88e-03 1.83e-02 0.700 0.1
4 -388.6259067917305288 -1.31e-03 1.88e-03 1.41e-02 1.30e-02 0.000 0.1
*** Initializing SOSCF ***
---------------------------------------S-O-S-C-F--------------------------------------
Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec)
--------------------------------------------------------------------------------------
5 -388.6289910184911491 -3.08e-03 8.47e-05 4.86e-04 3.54e-04 0.1
*** Restarting incremental Fock matrix formation ***
6 -388.6289940299791965 -3.01e-06 8.17e-05 5.76e-04 2.08e-04 0.1
7 -388.6289948430425625 -8.13e-07 2.32e-05 1.89e-04 2.48e-05 0.1
8 -388.6289947988242943 4.42e-08 1.57e-05 9.56e-05 4.54e-05 0.1
9 -388.6289948989603431 -1.00e-07 9.43e-06 9.82e-05 2.02e-05 0.1
10 -388.6289948685629838 3.04e-08 6.76e-06 6.59e-05 4.05e-05 0.1
11 -388.6289949021754069 -3.36e-08 2.73e-06 4.31e-05 6.28e-06 0.1
12 -388.6289948991956749 2.98e-09 1.98e-06 3.00e-05 1.51e-05 0.1
**** Energy Check signals convergence ****
*****************************************************
* SUCCESS *
* SCF CONVERGED AFTER 12 CYCLES *
*****************************************************
**** ENERGY FILE WAS UPDATED (orca.en.tmp) ****
----------------
TOTAL SCF ENERGY
----------------
Total Energy : -388.62899490243404 Eh -10575.13258 eV
Components:
Nuclear Repulsion : 485.44269293732606 Eh 13209.56724 eV
Electronic Energy : -874.07168783976010 Eh -23784.69982 eV
One Electron Energy: -1485.04057737567314 Eh -40410.00852 eV
Two Electron Energy: 610.96888953591304 Eh 16625.30870 eV
Virial components:
Potential Energy : -772.56092929527949 Eh -21022.45165 eV
Kinetic Energy : 383.93193439284539 Eh 10447.31907 eV
Virial Ratio : 2.01223409695528
DFT components:
N(Alpha) : 37.000032501380 electrons
N(Beta) : 37.000032501380 electrons
N(Total) : 74.000065002761 electrons
E(X) : -56.327794912407 Eh
E(C) : -2.427687579455 Eh
E(XC) : -58.755482491862 Eh
---------------
SCF CONVERGENCE
---------------
Last Energy change ... -2.9797e-09 Tolerance : 1.0000e-08
Last MAX-Density change ... 2.9998e-05 Tolerance : 1.0000e-07
Last RMS-Density change ... 1.9819e-06 Tolerance : 5.0000e-09
Last DIIS Error ... 3.5443e-04 Tolerance : 5.0000e-07
Last Orbital Gradient ... 1.5056e-05 Tolerance : 1.0000e-05
Last Orbital Rotation ... 2.6764e-05 Tolerance : 1.0000e-05
Total SCF time: 0 days 0 hours 0 min 1 sec
Finished LeanSCF after 1.9 sec
Maximum memory used throughout the entire LEANSCF-calculation: 13.3 MB
-------------------------------------------------------------------------------
DFT DISPERSION CORRECTION
DFTD4 V3.4.0
-------------------------------------------------------------------------------
------------------------- ----------------
Dispersion correction -0.023062965
------------------------- ----------------
------------------------- --------------------
FINAL SINGLE POINT ENERGY -388.652057867210
------------------------- --------------------
************************************************************
* 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 C : -0.000443441 0.000061032 0.000020653
2 C : -0.000273683 0.000329022 -0.000178388
3 C : -0.000046590 0.000349802 -0.000093760
4 C : 0.000040757 -0.000114815 -0.000141704
5 C : 0.000266832 -0.000203970 -0.000105974
6 C : 0.000344604 0.000075552 0.000031789
7 C : 0.000322270 -0.000016734 0.000064890
8 C : 0.000298591 0.000133188 0.000109015
9 C : -0.000087444 -0.000410613 0.000127528
10 C : -0.000368276 -0.000265767 0.000173653
11 H : -0.000119661 0.000012055 0.000012477
12 H : -0.000064439 0.000101065 -0.000024970
13 H : -0.000071753 0.000080828 -0.000079158
14 H : -0.000033489 0.000111294 0.000026174
15 H : -0.000008926 0.000124664 -0.000069262
16 H : 0.000035162 -0.000044748 -0.000085123
17 H : 0.000069926 -0.000076894 -0.000029927
18 H : 0.000087182 0.000047051 0.000022778
19 H : 0.000074703 -0.000008753 0.000015140
20 H : 0.000068496 0.000034177 0.000026671
21 H : 0.000055398 0.000015122 0.000019046
22 H : -0.000033603 -0.000114768 0.000089978
23 H : -0.000025604 -0.000144200 0.000011391
24 H : -0.000087011 -0.000073592 0.000057082
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 ... 0.0012963801
RMS gradient ... 0.0001527799
MAX gradient ... 0.0004434408
------------------
CARTESIAN GRADIENT
------------------
1 C : 0.002283207 -0.000082232 -0.001155914
2 C : 0.003023005 -0.001688491 0.004813445
3 C : -0.004260328 -0.000758183 -0.001177076
4 C : 0.001612117 0.003084924 -0.001069701
5 C : -0.000738011 0.001569306 0.000683139
6 C : -0.000844533 -0.003189315 -0.000827240
7 C : 0.000028776 0.003295142 0.000830162
8 C : -0.001756407 -0.002827315 -0.001126266
9 C : -0.001735079 -0.000799233 0.000196646
10 C : -0.002269007 0.001404082 0.000561691
11 H : 0.000131664 -0.000174810 0.000755450
12 H : -0.001279771 -0.000262713 -0.003066932
13 H : 0.000127646 0.001435408 -0.000428424
14 H : 0.000664373 0.000374099 0.000058082
15 H : 0.000908065 -0.000541176 0.000193080
16 H : 0.000580387 -0.001120690 0.000247008
17 H : -0.000142351 0.000596145 0.000086515
18 H : 0.000699314 0.000038705 0.000146012
19 H : -0.000059365 0.000073979 0.000003640
20 H : 0.001443726 0.000003709 0.000369712
21 H : -0.000052269 0.001165962 0.000257343
22 H : 0.000325047 -0.001607174 -0.000337158
23 H : 0.000074515 0.000003361 -0.000497872
24 H : 0.001235279 0.000006507 0.000484659
Difference to translation invariance:
: 0.0000000000 0.0000000000 -0.0000000000
Difference to rotation invariance:
: -0.0002405706 -0.0001467173 -0.0001305069
Norm of the Cartesian gradient ... 0.0123248641
RMS gradient ... 0.0014524992
MAX gradient ... 0.0048134447
-------
TIMINGS
-------
Total SCF gradient time .... 0.824 sec
Densities .... 0.001 sec ( 0.1%)
One electron gradient .... 0.044 sec ( 5.4%)
RI-J Coulomb gradient .... 0.211 sec ( 25.6%)
XC gradient .... 0.526 sec ( 63.9%)
Maximum memory used throughout the entire SCFGRAD-calculation: 32.1 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 .... 24
Number of internal coordinates .... 115
Current Energy .... -388.652057867 Eh
Current gradient norm .... 0.012324864 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 .... 0.886276374
Lowest eigenvalues of augmented Hessian:
-0.001441233 0.004023049 0.013803003 0.016156049 0.021772478
Length of the computed step .... 0.522587285
The final length of the internal step .... 0.522587285
Converting the step to Cartesian space:
Initial RMS(Int)= 0.0487315156
Transforming coordinates:
Iter 0: RMS(Cart)= 0.1028476402 RMS(Int)= 0.8280799087
Iter 5: RMS(Cart)= 0.0000006989 RMS(Int)= 0.0000004359
done
Storing new coordinates .... done
The predicted energy change is .... -0.000917415
Previously predicted energy change .... -0.001108535
Actually observed energy change .... -0.001388665
Ratio of predicted to observed change .... 1.252702723
New trust radius .... 0.700000000
.--------------------.
----------------------|Geometry convergence|-------------------------
Item value Tolerance Converged
---------------------------------------------------------------------
Energy change -0.0013886651 0.0000050000 NO
RMS gradient 0.0007314274 0.0001000000 NO
MAX gradient 0.0026461378 0.0003000000 NO
RMS step 0.0487315156 0.0020000000 NO
MAX step 0.1288063193 0.0040000000 NO
-------------------------------------------------------------------------
........................................................
Max(Bonds) 0.0108 Max(Angles) 0.97
Max(Dihed) 7.38 Max(Improp) 0.00
---------------------------------------------------------------------
The optimization has not yet converged - more geometry cycles are needed
---------------------------------------------------------------------------
Redundant Internal Coordinates
(Angstroem and degrees)
Definition Value dE/dq Step New-Value
----------------------------------------------------------------------------
1. B(C 1,C 0) 1.5039 -0.000635 -0.0015 1.5024
2. B(C 2,C 1) 1.5257 -0.002646 0.0011 1.5268
3. B(C 3,C 2) 1.5333 -0.000977 -0.0018 1.5314
4. B(C 4,C 3) 1.5008 -0.001379 0.0009 1.5017
5. B(C 5,C 4) 1.3546 -0.001455 -0.0003 1.3542
6. B(C 6,C 5) 1.4537 -0.000628 0.0014 1.4550
7. B(C 7,C 6) 1.3509 -0.001520 -0.0001 1.3508
8. B(C 8,C 3) 1.5597 0.001419 -0.0108 1.5489
9. B(C 9,C 8) 1.5040 -0.000496 -0.0019 1.5021
10. B(C 9,C 0) 1.3469 -0.001122 -0.0002 1.3467
11. B(H 10,C 0) 1.1031 -0.000079 0.0000 1.1032
12. B(H 11,C 1) 1.1108 -0.000242 0.0013 1.1121
13. B(H 12,C 1) 1.1174 0.000248 -0.0006 1.1168
14. B(H 13,C 2) 1.1129 0.000239 0.0001 1.1130
15. B(H 14,C 2) 1.1100 0.000075 0.0005 1.1105
16. B(H 15,C 3) 1.1170 -0.000003 0.0006 1.1176
17. B(H 16,C 4) 1.1063 -0.000615 -0.0012 1.1051
18. B(H 17,C 5) 1.1042 -0.000155 -0.0009 1.1034
19. B(H 18,C 6) 1.1059 -0.000089 -0.0009 1.1051
20. B(H 19,C 7) 1.1026 -0.000296 -0.0005 1.1021
21. B(H 20,C 7) 1.1001 -0.000286 0.0000 1.1001
22. B(H 21,C 8) 1.1150 -0.000004 0.0010 1.1160
23. B(H 22,C 8) 1.1140 0.000210 0.0000 1.1140
24. B(H 23,C 9) 1.1029 -0.000482 -0.0001 1.1028
25. A(C 9,C 0,H 10) 119.12 -0.001059 -0.02 119.10
26. A(C 1,C 0,H 10) 118.33 -0.000034 -0.40 117.93
27. A(C 1,C 0,C 9) 122.52 0.001097 0.44 122.96
28. A(C 0,C 1,C 2) 111.51 -0.000174 0.81 112.32
29. A(H 11,C 1,H 12) 103.21 -0.001581 -0.06 103.15
30. A(C 0,C 1,H 11) 110.48 0.000009 -0.54 109.94
31. A(C 0,C 1,H 12) 110.03 0.000677 0.11 110.15
32. A(C 2,C 1,H 12) 109.47 -0.000232 0.55 110.01
33. A(C 2,C 1,H 11) 111.83 0.001217 -0.97 110.85
34. A(H 13,C 2,H 14) 106.43 -0.000021 -0.48 105.95
35. A(C 3,C 2,H 14) 109.21 -0.001307 0.27 109.48
36. A(C 1,C 2,H 14) 111.02 0.000960 -0.70 110.32
37. A(C 1,C 2,C 3) 111.15 -0.000039 0.47 111.62
38. A(C 3,C 2,H 13) 109.17 0.000042 0.09 109.26
39. A(C 1,C 2,H 13) 109.73 0.000350 0.27 110.00
40. A(C 2,C 3,C 4) 115.06 -0.000092 -0.10 114.95
41. A(C 2,C 3,H 15) 107.46 0.000379 0.09 107.55
42. A(C 8,C 3,H 15) 105.81 -0.000483 -0.07 105.74
43. A(C 4,C 3,C 8) 109.66 -0.000400 0.30 109.96
44. A(C 2,C 3,C 8) 111.59 0.000462 -0.60 110.99
45. A(C 4,C 3,H 15) 106.70 0.000101 0.43 107.13
46. A(C 5,C 4,H 16) 117.46 -0.000505 0.07 117.54
47. A(C 3,C 4,H 16) 114.91 -0.000355 0.19 115.10
48. A(C 3,C 4,C 5) 127.61 0.000862 -0.26 127.35
49. A(C 6,C 5,H 17) 115.94 -0.001013 0.20 116.14
50. A(C 4,C 5,H 17) 120.09 0.000441 0.05 120.15
51. A(C 4,C 5,C 6) 123.96 0.000572 -0.25 123.71
52. A(C 5,C 6,H 18) 115.83 -0.001030 0.37 116.21
53. A(C 5,C 6,C 7) 125.53 0.001986 -0.42 125.11
54. A(C 7,C 6,H 18) 118.63 -0.000956 0.05 118.68
55. A(H 19,C 7,H 20) 116.06 -0.001819 -0.04 116.02
56. A(C 6,C 7,H 20) 121.96 0.000594 -0.08 121.88
57. A(C 6,C 7,H 19) 121.97 0.001225 0.12 122.09
58. A(H 21,C 8,H 22) 104.18 0.000029 0.13 104.31
59. A(C 3,C 8,C 9) 113.97 -0.000761 -0.41 113.56
60. A(C 9,C 8,H 22) 109.44 0.000129 0.21 109.65
61. A(C 3,C 8,H 22) 108.90 0.000035 0.06 108.96
62. A(C 9,C 8,H 21) 109.69 0.000148 0.21 109.90
63. A(C 3,C 8,H 21) 110.19 0.000490 -0.15 110.03
64. A(C 0,C 9,C 8) 123.72 -0.000580 0.22 123.94
65. A(C 8,C 9,H 23) 116.16 -0.000804 0.08 116.24
66. A(C 0,C 9,H 23) 120.13 0.001384 -0.31 119.82
67. D(H 11,C 1,C 0,C 9) -146.89 -0.001710 6.29 -140.61
68. D(H 12,C 1,C 0,C 9) 99.78 -0.000193 6.63 106.41
69. D(C 2,C 1,C 0,C 9) -21.88 -0.000247 5.28 -16.60
70. D(H 11,C 1,C 0,H 10) 31.26 -0.001556 6.96 38.22
71. D(C 2,C 1,C 0,H 10) 156.27 -0.000093 5.96 162.23
72. D(C 3,C 2,C 1,H 11) 175.60 0.000893 -4.84 170.77
73. D(H 13,C 2,C 1,H 12) 168.50 -0.000742 -5.82 162.69
74. D(H 13,C 2,C 1,C 0) -69.50 -0.000161 -4.78 -74.28
75. D(C 3,C 2,C 1,H 12) -70.65 -0.000482 -5.16 -75.81
76. D(C 3,C 2,C 1,C 0) 51.34 0.000099 -4.12 47.22
77. D(H 13,C 2,C 1,H 11) 54.76 0.000633 -5.50 49.26
78. D(C 4,C 3,C 2,H 14) 54.35 -0.000117 -1.49 52.86
79. D(C 8,C 3,C 2,C 1) -57.05 -0.000057 -2.11 -59.16
80. D(C 4,C 3,C 2,C 1) 177.18 0.000172 -1.91 175.27
81. D(C 4,C 3,C 2,H 13) -61.64 0.000612 -1.16 -62.80
82. D(C 8,C 3,C 2,H 14) -179.88 -0.000346 -1.69 -181.57
83. D(C 8,C 3,C 2,H 13) 64.12 0.000383 -1.35 62.77
84. D(H 16,C 4,C 3,C 8) 55.20 -0.000159 -0.33 54.87
85. D(H 16,C 4,C 3,C 2) -178.04 0.000057 -0.98 -179.02
86. D(C 5,C 4,C 3,H 15) 122.50 0.000492 -0.54 121.96
87. D(C 5,C 4,C 3,C 8) -123.34 -0.000216 -0.24 -123.58
88. D(C 5,C 4,C 3,C 2) 3.41 0.000000 -0.89 2.53
89. D(H 17,C 5,C 4,H 16) -179.85 -0.000076 -0.01 -179.86
90. D(H 17,C 5,C 4,C 3) -1.34 -0.000016 -0.10 -1.44
91. D(C 6,C 5,C 4,H 16) 0.25 -0.000066 0.02 0.27
92. D(C 6,C 5,C 4,C 3) 178.76 -0.000005 -0.07 178.69
93. D(H 18,C 6,C 5,H 17) 179.94 -0.000002 0.03 179.97
94. D(H 18,C 6,C 5,C 4) -0.16 -0.000011 0.01 -0.15
95. D(C 7,C 6,C 5,H 17) -0.04 -0.000011 0.06 0.03
96. D(C 7,C 6,C 5,C 4) 179.86 -0.000020 0.05 179.91
97. D(H 19,C 7,C 6,C 5) -0.04 -0.000005 -0.01 -0.05
98. D(H 20,C 7,C 6,H 18) -0.02 -0.000004 0.01 -0.00
99. D(H 20,C 7,C 6,C 5) 179.96 0.000006 -0.02 179.94
100. D(H 19,C 7,C 6,H 18) 179.98 -0.000015 0.03 180.01
101. D(H 21,C 8,C 3,H 15) 151.72 -0.000954 7.38 159.10
102. D(H 21,C 8,C 3,C 4) 36.99 -0.000627 6.75 43.74
103. D(H 21,C 8,C 3,C 2) -91.70 -0.000546 7.12 -84.58
104. D(C 9,C 8,C 3,H 15) -84.48 -0.000938 7.23 -77.24
105. D(C 9,C 8,C 3,C 4) 160.80 -0.000612 6.60 167.40
106. D(C 9,C 8,C 3,C 2) 32.10 -0.000531 6.98 39.08
107. D(H 23,C 9,C 8,H 21) -58.47 0.000590 -7.02 -65.48
108. D(H 23,C 9,C 8,C 3) 177.46 0.000387 -6.68 170.78
109. D(C 0,C 9,C 8,H 22) -124.57 0.000920 -6.50 -131.07
110. D(C 0,C 9,C 8,H 21) 121.70 0.000735 -6.88 114.83
111. D(C 0,C 9,C 8,C 3) -2.37 0.000531 -6.54 -8.91
112. D(H 23,C 9,C 0,H 10) -0.96 -0.000205 -0.37 -1.34
113. D(H 23,C 9,C 0,C 1) 177.18 -0.000030 0.30 177.48
114. D(C 8,C 9,C 0,H 10) 178.86 -0.000358 -0.53 178.32
115. D(C 8,C 9,C 0,C 1) -3.00 -0.000184 0.14 -2.86
----------------------------------------------------------------------------
Geometry step timings:
Preparation and reading OPT file: 0.000 s ( 1.025 %)
Internal coordinates : 0.000 s ( 0.683 %)
B/P matrices and projection : 0.002 s (49.795 %)
Hessian update/contruction : 0.001 s (12.938 %)
Making the step : 0.001 s (19.180 %)
Converting the step to Cartesian: 0.000 s ( 2.323 %)
Storing new data : 0.000 s ( 0.456 %)
Checking convergence : 0.000 s ( 0.569 %)
Final printing : 0.001 s (13.007 %)
Total time : 0.004 s
Time for energy+gradient : 5.396 s
Time for complete geometry iter : 6.034 s
*************************************************************
* GEOMETRY OPTIMIZATION CYCLE 7 *
*************************************************************
---------------------------------
CARTESIAN COORDINATES (ANGSTROEM)
---------------------------------
C -3.192642 -0.019828 -0.198666
C -2.338499 1.065534 -0.790711
C -0.878091 0.947270 -0.361372
C -0.365000 -0.487847 -0.510187
C 1.095343 -0.674323 -0.214046
C 1.974852 0.265575 0.206710
C 3.373735 -0.009894 0.497210
C 4.274998 0.904915 0.916138
C -1.209648 -1.464697 0.344460
C -2.676862 -1.143526 0.335465
H -4.285802 0.128012 -0.188883
H -2.751182 2.063411 -0.524882
H -2.412720 1.049115 -1.904892
H -0.764647 1.270931 0.697458
H -0.241866 1.632782 -0.960083
H -0.526967 -0.795885 -1.572204
H 1.470340 -1.706645 -0.336397
H 1.645965 1.309563 0.345697
H 3.704210 -1.055252 0.358819
H 4.006572 1.962317 1.072714
H 5.322123 0.637245 1.121527
H -0.829477 -1.484237 1.393537
H -1.050142 -2.503241 -0.025685
H -3.344593 -1.891296 0.794931
----------------------------
CARTESIAN COORDINATES (A.U.)
----------------------------
NO LB ZA FRAG MASS X Y Z
0 C 6.0000 0 12.011 -6.033218 -0.037469 -0.375425
1 C 6.0000 0 12.011 -4.419123 2.013568 -1.494227
2 C 6.0000 0 12.011 -1.659352 1.790081 -0.682895
3 C 6.0000 0 12.011 -0.689751 -0.921898 -0.964114
4 C 6.0000 0 12.011 2.069898 -1.274287 -0.404489
5 C 6.0000 0 12.011 3.731929 0.501864 0.390625
6 C 6.0000 0 12.011 6.375435 -0.018697 0.939590
7 C 6.0000 0 12.011 8.078575 1.710041 1.731250
8 C 6.0000 0 12.011 -2.285904 -2.767876 0.650935
9 C 6.0000 0 12.011 -5.058535 -2.160952 0.633936
10 H 1.0000 0 1.008 -8.098991 0.241907 -0.356937
11 H 1.0000 0 1.008 -5.198981 3.899281 -0.991884
12 H 1.0000 0 1.008 -4.559380 1.982540 -3.599724
13 H 1.0000 0 1.008 -1.444973 2.401711 1.318004
14 H 1.0000 0 1.008 -0.457060 3.085511 -1.814294
15 H 1.0000 0 1.008 -0.995823 -1.504005 -2.971035
16 H 1.0000 0 1.008 2.778540 -3.225091 -0.635698
17 H 1.0000 0 1.008 3.110424 2.474716 0.653273
18 H 1.0000 0 1.008 6.999942 -1.994137 0.678069
19 H 1.0000 0 1.008 7.571323 3.708242 2.027136
20 H 1.0000 0 1.008 10.057356 1.204219 2.119378
21 H 1.0000 0 1.008 -1.567483 -2.804802 2.633404
22 H 1.0000 0 1.008 -1.984480 -4.730439 -0.048537
23 H 1.0000 0 1.008 -6.320365 -3.574031 1.502202
--------------------------------
INTERNAL COORDINATES (ANGSTROEM)
--------------------------------
C 0 0 0 0.000000000000 0.00000000 0.00000000
C 1 0 0 1.502693526428 0.00000000 0.00000000
C 2 1 0 1.526796755573 112.14516817 0.00000000
C 3 2 1 1.531329604966 111.45424276 47.17123121
C 4 3 2 1.501690896336 115.02716445 175.32762248
C 5 4 3 1.354245262075 127.34769245 2.45985629
C 6 5 4 1.455042013155 123.71170450 178.68917219
C 7 6 5 1.350796263991 125.11088727 179.90668746
C 4 3 2 1.548575582370 110.78022591 300.94320189
C 1 2 3 1.346856820976 122.76393906 343.40734582
H 1 2 3 1.103154912492 118.03141367 162.23396260
H 2 1 3 1.112083213470 110.05940757 235.99907808
H 2 1 3 1.116771047506 110.16220295 122.94981847
H 3 2 1 1.112990131339 110.02856375 285.73158515
H 3 2 1 1.110478994797 110.40115945 169.12479285
H 4 3 2 1.117587137785 107.58373912 56.08880518
H 5 4 3 1.105115459476 115.09688738 180.91464772
H 6 5 4 1.103356500000 120.14872470 358.56425231
H 7 6 5 1.105051712126 116.20639602 359.85274247
H 8 7 6 1.102119843837 122.09450104 359.95155395
H 8 7 6 1.100138154854 121.88272059 179.94289208
H 9 4 3 1.116008618409 110.12283153 275.41605642
H 9 4 3 1.114012218630 109.06263093 161.51256429
H 10 1 2 1.102784968754 119.93914927 177.47719943
---------------------------
INTERNAL COORDINATES (A.U.)
---------------------------
C 0 0 0 0.000000000000 0.00000000 0.00000000
C 1 0 0 2.839679228165 0.00000000 0.00000000
C 2 1 0 2.885227730193 112.14516817 0.00000000
C 3 2 1 2.893793574152 111.45424276 47.17123121
C 4 3 2 2.837784531879 115.02716445 175.32762248
C 5 4 3 2.559152663482 127.34769245 2.45985629
C 6 5 4 2.749630918212 123.71170450 178.68917219
C 7 6 5 2.552635001667 125.11088727 179.90668746
C 4 3 2 2.926383748357 110.78022591 300.94320189
C 1 2 3 2.545190533248 122.76393906 343.40734582
H 1 2 3 2.084660667900 118.03141367 162.23396260
H 2 1 3 2.101532711590 110.05940757 235.99907808
H 2 1 3 2.110391434080 110.16220295 122.94981847
H 3 2 1 2.103246537987 110.02856375 285.73158515
H 3 2 1 2.098501177638 110.40115945 169.12479285
H 4 3 2 2.111933621207 107.58373912 56.08880518
H 5 4 3 2.088365564773 115.09688738 180.91464772
H 6 5 4 2.085041613081 120.14872470 358.56425231
H 7 6 5 2.088245099740 116.20639602 359.85274247
H 8 7 6 2.082704671612 122.09450104 359.95155395
H 8 7 6 2.078959822152 121.88272059 179.94289208
H 9 4 3 2.108950651889 110.12283153 275.41605642
H 9 4 3 2.105178003053 109.06263093 161.51256429
H 10 1 2 2.083961575550 119.93914927 177.47719943
************************************************************
* 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 ... 24
Number of basis functions ... 210
Number of shells ... 102
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 ... 644
# of shells in Aux-J ... 220
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 = 102
=> 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 ... 5253
Shell pairs after pre-screening ... 4615
Total number of primitive shell pairs ... 18317
Primitive shell pairs kept ... 11535
la=0 lb=0: 1535 shell pairs
la=1 lb=0: 1741 shell pairs
la=1 lb=1: 514 shell pairs
la=2 lb=0: 497 shell pairs
la=2 lb=1: 284 shell pairs
la=2 lb=2: 44 shell pairs
Checking whether 4 symmetric matrices of dimension 210 fit in memory
:Max Core in MB = 4096.00
MB in use = 9.52
MB left = 4086.48
MB needed = 0.68
Data fit in memory = YES
Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.0 sec)
Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 485.726424108580 Eh
Diagonalization of the overlap matrix:
Smallest eigenvalue ... 6.612e-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 ... 104757
Total number of batches ... 1650
Average number of points per batch ... 63
Average number of grid points per atom ... 4365
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: 27.5 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: 12.4 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 -388.6197772379296680 0.00e+00 1.09e-03 8.41e-03 3.22e-02 0.700 0.2
2 -388.6225809374288360 -2.80e-03 1.03e-03 8.17e-03 2.50e-02 0.700 0.1
***Turning on AO-DIIS***
3 -388.6247725706352298 -2.19e-03 8.10e-04 6.46e-03 1.81e-02 0.700 0.1
4 -388.6263371684516983 -1.56e-03 2.02e-03 1.60e-02 1.29e-02 0.000 0.1
*** Initializing SOSCF ***
---------------------------------------S-O-S-C-F--------------------------------------
Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec)
--------------------------------------------------------------------------------------
5 -388.6300078885073503 -3.67e-03 9.21e-05 5.67e-04 4.04e-04 0.1
*** Restarting incremental Fock matrix formation ***
6 -388.6300114450854721 -3.56e-06 8.90e-05 6.58e-04 2.27e-04 0.1
7 -388.6300124431093650 -9.98e-07 1.67e-05 1.40e-04 1.66e-05 0.1
8 -388.6300124090142276 3.41e-08 1.06e-05 1.24e-04 3.26e-05 0.1
9 -388.6300124708571389 -6.18e-08 7.71e-06 7.40e-05 1.87e-05 0.1
10 -388.6300124561986991 1.47e-08 5.58e-06 4.73e-05 4.27e-05 0.1
11 -388.6300124744515756 -1.83e-08 2.02e-06 2.42e-05 3.50e-06 0.1
12 -388.6300124752972920 -8.46e-10 1.38e-06 1.81e-05 8.98e-06 0.1
**** Energy Check signals convergence ****
*****************************************************
* SUCCESS *
* SCF CONVERGED AFTER 12 CYCLES *
*****************************************************
**** ENERGY FILE WAS UPDATED (orca.en.tmp) ****
----------------
TOTAL SCF ENERGY
----------------
Total Energy : -388.63001247687538 Eh -10575.16027 eV
Components:
Nuclear Repulsion : 485.72642410858003 Eh 13217.28795 eV
Electronic Energy : -874.35643658545541 Eh -23792.44822 eV
One Electron Energy: -1485.60493087048735 Eh -40425.36535 eV
Two Electron Energy: 611.24849428503194 Eh 16632.91713 eV
Virial components:
Potential Energy : -772.58057766505567 Eh -21022.98631 eV
Kinetic Energy : 383.95056518818029 Eh 10447.82604 eV
Virial Ratio : 2.01218762964029
DFT components:
N(Alpha) : 37.000038798064 electrons
N(Beta) : 37.000038798064 electrons
N(Total) : 74.000077596128 electrons
E(X) : -56.332562466784 Eh
E(C) : -2.428207059605 Eh
E(XC) : -58.760769526389 Eh
---------------
SCF CONVERGENCE
---------------
Last Energy change ... 8.4572e-10 Tolerance : 1.0000e-08
Last MAX-Density change ... 1.8137e-05 Tolerance : 1.0000e-07
Last RMS-Density change ... 1.3778e-06 Tolerance : 5.0000e-09
Last DIIS Error ... 4.0379e-04 Tolerance : 5.0000e-07
Last Orbital Gradient ... 8.9774e-06 Tolerance : 1.0000e-05
Last Orbital Rotation ... 1.2173e-05 Tolerance : 1.0000e-05
Total SCF time: 0 days 0 hours 0 min 1 sec
Finished LeanSCF after 1.9 sec
Maximum memory used throughout the entire LEANSCF-calculation: 13.4 MB
-------------------------------------------------------------------------------
DFT DISPERSION CORRECTION
DFTD4 V3.4.0
-------------------------------------------------------------------------------
------------------------- ----------------
Dispersion correction -0.023084096
------------------------- ----------------
------------------------- --------------------
FINAL SINGLE POINT ENERGY -388.653096572553
------------------------- --------------------
************************************************************
* 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 ( 0.7 sec)
Dispersion correction ... done ( 0.0 sec)
-------------------
DISPERSION GRADIENT
-------------------
1 C : -0.000443399 0.000052061 -0.000003364
2 C : -0.000271081 0.000336564 -0.000172285
3 C : -0.000045667 0.000348476 -0.000079156
4 C : 0.000038892 -0.000115722 -0.000128743
5 C : 0.000262790 -0.000207036 -0.000101122
6 C : 0.000344132 0.000073958 0.000025391
7 C : 0.000323668 -0.000018414 0.000060152
8 C : 0.000301337 0.000134206 0.000102363
9 C : -0.000087738 -0.000400106 0.000144619
10 C : -0.000367525 -0.000272868 0.000151676
11 H : -0.000120703 0.000008861 0.000003098
12 H : -0.000064530 0.000102662 -0.000021313
13 H : -0.000069602 0.000083910 -0.000078685
14 H : -0.000032386 0.000111763 0.000031505
15 H : -0.000009169 0.000124976 -0.000065786
16 H : 0.000032199 -0.000044907 -0.000079359
17 H : 0.000069598 -0.000078208 -0.000029453
18 H : 0.000087796 0.000046630 0.000020264
19 H : 0.000074818 -0.000009118 0.000014091
20 H : 0.000069358 0.000034447 0.000025061
21 H : 0.000055819 0.000015271 0.000017929
22 H : -0.000035312 -0.000108857 0.000096147
23 H : -0.000024073 -0.000141559 0.000018005
24 H : -0.000089223 -0.000076992 0.000048965
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 ... 0.0012894339
RMS gradient ... 0.0001519612
MAX gradient ... 0.0004433988
------------------
CARTESIAN GRADIENT
------------------
1 C : 0.001860519 0.000075983 -0.000485518
2 C : 0.002787656 -0.003272465 0.003201878
3 C : -0.004218772 -0.002707935 0.000302406
4 C : -0.000313992 0.001502310 -0.000430483
5 C : 0.000606449 0.000489181 0.000707343
6 C : -0.002104225 -0.001145646 -0.000684308
7 C : 0.000975136 0.001079246 0.000543017
8 C : -0.002609225 -0.002167513 -0.001119707
9 C : -0.001660737 0.001648095 -0.000586064
10 C : -0.000346832 0.001880874 -0.000334749
11 H : 0.000096278 -0.000281995 0.000356752
12 H : -0.000705978 0.000215136 -0.002208926
13 H : -0.000113058 0.001994802 -0.000136818
14 H : 0.000913667 0.001106030 -0.000130308
15 H : 0.000776625 -0.000233547 0.000088558
16 H : 0.000101539 -0.000956373 0.000152034
17 H : -0.000240123 0.001231894 0.000217435
18 H : 0.000562279 -0.000370509 -0.000053681
19 H : 0.000164283 0.000499916 0.000165746
20 H : 0.001651796 -0.000220872 0.000362273
21 H : -0.000121996 0.001086347 0.000200977
22 H : 0.000328882 -0.001306036 0.000121154
23 H : 0.000408238 -0.000127172 -0.000556599
24 H : 0.001201592 -0.000019750 0.000307587
Difference to translation invariance:
: 0.0000000000 -0.0000000000 -0.0000000000
Difference to rotation invariance:
: -0.0001509941 -0.0001922360 -0.0002063873
Norm of the Cartesian gradient ... 0.0107702895
RMS gradient ... 0.0012692908
MAX gradient ... 0.0042187717
-------
TIMINGS
-------
Total SCF gradient time .... 0.982 sec
Densities .... 0.001 sec ( 0.1%)
One electron gradient .... 0.044 sec ( 4.5%)
RI-J Coulomb gradient .... 0.175 sec ( 17.8%)
XC gradient .... 0.721 sec ( 73.4%)
Maximum memory used throughout the entire SCFGRAD-calculation: 32.1 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 .... 24
Number of internal coordinates .... 115
Current Energy .... -388.653096573 Eh
Current gradient norm .... 0.010770289 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 .... 0.948238176
Lowest eigenvalues of augmented Hessian:
-0.000627111 0.003184298 0.013813515 0.016155836 0.021344151
Length of the computed step .... 0.334894778
The final length of the internal step .... 0.334894778
Converting the step to Cartesian space:
Initial RMS(Int)= 0.0312290991
Transforming coordinates:
Iter 0: RMS(Cart)= 0.0665420786 RMS(Int)= 0.5866522759
Iter 5: RMS(Cart)= 0.0000000600 RMS(Int)= 0.0000000409
done
Storing new coordinates .... done
The predicted energy change is .... -0.000348722
Previously predicted energy change .... -0.000917415
Actually observed energy change .... -0.001038705
Ratio of predicted to observed change .... 1.132209088
New trust radius .... 0.700000000
.--------------------.
----------------------|Geometry convergence|-------------------------
Item value Tolerance Converged
---------------------------------------------------------------------
Energy change -0.0010387053 0.0000050000 NO
RMS gradient 0.0007189325 0.0001000000 NO
MAX gradient 0.0027937435 0.0003000000 NO
RMS step 0.0312290991 0.0020000000 NO
MAX step 0.0932400274 0.0040000000 NO
-------------------------------------------------------------------------
........................................................
Max(Bonds) 0.0048 Max(Angles) 0.80
Max(Dihed) 5.34 Max(Improp) 0.00
---------------------------------------------------------------------
The optimization has not yet converged - more geometry cycles are needed
---------------------------------------------------------------------------
Redundant Internal Coordinates
(Angstroem and degrees)
Definition Value dE/dq Step New-Value
----------------------------------------------------------------------------
1. B(C 1,C 0) 1.5027 -0.001377 0.0014 1.5041
2. B(C 2,C 1) 1.5268 -0.002794 0.0048 1.5316
3. B(C 3,C 2) 1.5313 -0.001781 0.0010 1.5323
4. B(C 4,C 3) 1.5017 -0.001081 0.0013 1.5030
5. B(C 5,C 4) 1.3542 -0.002001 0.0010 1.3552
6. B(C 6,C 5) 1.4550 0.000033 0.0005 1.4555
7. B(C 7,C 6) 1.3508 -0.001773 0.0011 1.3519
8. B(C 8,C 3) 1.5486 -0.001521 -0.0046 1.5440
9. B(C 9,C 8) 1.5020 -0.001809 0.0010 1.5030
10. B(C 9,C 0) 1.3469 -0.001581 0.0009 1.3477
11. B(H 10,C 0) 1.1032 -0.000130 0.0000 1.1032
12. B(H 11,C 1) 1.1121 -0.000072 0.0006 1.1126
13. B(H 12,C 1) 1.1168 0.000111 -0.0009 1.1158
14. B(H 13,C 2) 1.1130 0.000293 -0.0003 1.1126
15. B(H 14,C 2) 1.1105 0.000251 -0.0002 1.1103
16. B(H 15,C 3) 1.1176 0.000105 0.0002 1.1178
17. B(H 16,C 4) 1.1051 -0.001257 0.0005 1.1056
18. B(H 17,C 5) 1.1034 -0.000524 0.0000 1.1034
19. B(H 18,C 6) 1.1051 -0.000446 -0.0001 1.1049
20. B(H 19,C 7) 1.1021 -0.000562 0.0001 1.1023
21. B(H 20,C 7) 1.1001 -0.000344 0.0002 1.1003
22. B(H 21,C 8) 1.1160 0.000247 0.0002 1.1162
23. B(H 22,C 8) 1.1140 0.000364 -0.0004 1.1136
24. B(H 23,C 9) 1.1028 -0.000585 0.0004 1.1032
25. A(C 9,C 0,H 10) 119.19 -0.000506 0.14 119.33
26. A(C 1,C 0,H 10) 118.03 0.000320 -0.23 117.80
27. A(C 1,C 0,C 9) 122.76 0.000190 0.11 122.87
28. A(C 0,C 1,C 2) 112.15 -0.000363 0.34 112.49
29. A(H 11,C 1,H 12) 103.12 -0.001575 0.69 103.81
30. A(C 0,C 1,H 11) 110.06 0.000241 -0.32 109.74
31. A(C 0,C 1,H 12) 110.16 0.000806 -0.25 109.91
32. A(C 2,C 1,H 12) 110.06 0.000074 0.31 110.37
33. A(C 2,C 1,H 11) 110.93 0.000748 -0.80 110.13
34. A(H 13,C 2,H 14) 105.96 -0.000209 0.07 106.03
35. A(C 3,C 2,H 14) 109.52 -0.001093 0.53 110.05
36. A(C 1,C 2,H 14) 110.40 0.000428 -0.41 109.99
37. A(C 1,C 2,C 3) 111.45 0.000103 0.00 111.46
38. A(C 3,C 2,H 13) 109.32 0.000194 -0.15 109.17
39. A(C 1,C 2,H 13) 110.03 0.000554 -0.09 109.94
40. A(C 2,C 3,C 4) 115.03 -0.000470 0.11 115.14
41. A(C 2,C 3,H 15) 107.58 0.000529 -0.13 107.46
42. A(C 8,C 3,H 15) 105.76 -0.000626 0.16 105.91
43. A(C 4,C 3,C 8) 110.07 -0.000061 0.34 110.41
44. A(C 2,C 3,C 8) 110.78 0.000244 -0.62 110.16
45. A(C 4,C 3,H 15) 107.10 0.000385 0.17 107.27
46. A(C 5,C 4,H 16) 117.54 -0.000209 0.11 117.65
47. A(C 3,C 4,H 16) 115.10 0.000222 0.07 115.17
48. A(C 3,C 4,C 5) 127.35 -0.000011 -0.18 127.17
49. A(C 6,C 5,H 17) 116.14 -0.000298 0.18 116.32
50. A(C 4,C 5,H 17) 120.15 0.000558 -0.10 120.05
51. A(C 4,C 5,C 6) 123.71 -0.000260 -0.09 123.63
52. A(C 5,C 6,H 18) 116.21 -0.000050 0.21 116.41
53. A(C 5,C 6,C 7) 125.11 0.000781 -0.38 124.74
54. A(C 7,C 6,H 18) 118.68 -0.000732 0.17 118.85
55. A(H 19,C 7,H 20) 116.02 -0.001851 0.42 116.44
56. A(C 6,C 7,H 20) 121.88 0.000349 -0.14 121.74
57. A(C 6,C 7,H 19) 122.09 0.001502 -0.28 121.82
58. A(H 21,C 8,H 22) 104.31 -0.000072 0.16 104.48
59. A(C 3,C 8,C 9) 113.24 -0.000571 -0.41 112.83
60. A(C 9,C 8,H 22) 109.71 0.000415 0.17 109.88
61. A(C 3,C 8,H 22) 109.06 -0.000399 0.35 109.41
62. A(C 9,C 8,H 21) 110.01 0.000121 0.05 110.06
63. A(C 3,C 8,H 21) 110.12 0.000547 -0.27 109.85
64. A(C 0,C 9,C 8) 123.70 0.000137 -0.06 123.64
65. A(C 8,C 9,H 23) 116.36 -0.001142 0.36 116.72
66. A(C 0,C 9,H 23) 119.94 0.001005 -0.30 119.64
67. D(H 11,C 1,C 0,C 9) -140.59 -0.001059 3.84 -136.75
68. D(H 12,C 1,C 0,C 9) 106.36 0.000252 3.36 109.71
69. D(C 2,C 1,C 0,C 9) -16.59 -0.000171 2.84 -13.76
70. D(H 11,C 1,C 0,H 10) 38.23 -0.000846 4.49 42.72
71. D(C 2,C 1,C 0,H 10) 162.23 0.000041 3.49 165.72
72. D(C 3,C 2,C 1,H 11) 170.68 0.000858 -2.98 167.70
73. D(H 13,C 2,C 1,H 12) 162.72 -0.001276 -2.26 160.46
74. D(H 13,C 2,C 1,C 0) -74.27 -0.000440 -2.08 -76.35
75. D(C 3,C 2,C 1,H 12) -75.84 -0.000583 -2.42 -78.26
76. D(C 3,C 2,C 1,C 0) 47.17 0.000253 -2.25 44.92
77. D(H 13,C 2,C 1,H 11) 49.25 0.000165 -2.82 46.43
78. D(C 4,C 3,C 2,H 14) 52.87 -0.000118 -1.28 51.59
79. D(C 8,C 3,C 2,C 1) -59.06 -0.000516 -1.45 -60.51
80. D(C 4,C 3,C 2,C 1) 175.33 -0.000262 -1.47 173.86
81. D(C 4,C 3,C 2,H 13) -62.82 0.000636 -1.60 -64.42
82. D(C 8,C 3,C 2,H 14) 178.48 -0.000372 -1.27 177.22
83. D(C 8,C 3,C 2,H 13) 62.79 0.000382 -1.59 61.21
84. D(H 16,C 4,C 3,C 8) 54.93 -0.000092 0.28 55.21
85. D(H 16,C 4,C 3,C 2) -179.09 -0.000184 -0.19 -179.28
86. D(C 5,C 4,C 3,H 15) 121.96 0.000419 -0.24 121.73
87. D(C 5,C 4,C 3,C 8) -123.52 -0.000142 0.20 -123.32
88. D(C 5,C 4,C 3,C 2) 2.46 -0.000234 -0.27 2.19
89. D(H 17,C 5,C 4,H 16) -179.86 -0.000131 0.10 -179.75
90. D(H 17,C 5,C 4,C 3) -1.44 -0.000075 0.18 -1.25
91. D(C 6,C 5,C 4,H 16) 0.27 -0.000110 0.08 0.35
92. D(C 6,C 5,C 4,C 3) 178.69 -0.000054 0.16 178.85
93. D(H 18,C 6,C 5,H 17) 179.97 -0.000004 0.05 180.03
94. D(H 18,C 6,C 5,C 4) -0.15 -0.000023 0.07 -0.07
95. D(C 7,C 6,C 5,H 17) 0.03 -0.000005 0.07 0.10
96. D(C 7,C 6,C 5,C 4) 179.91 -0.000025 0.09 180.00
97. D(H 19,C 7,C 6,C 5) -0.05 -0.000002 -0.00 -0.05
98. D(H 20,C 7,C 6,H 18) -0.00 0.000000 0.00 0.00
99. D(H 20,C 7,C 6,C 5) 179.94 0.000002 -0.01 179.93
100. D(H 19,C 7,C 6,H 18) -179.99 -0.000003 0.01 -179.98
101. D(H 21,C 8,C 3,H 15) 159.13 -0.000615 5.34 164.48
102. D(H 21,C 8,C 3,C 4) 43.76 -0.000698 4.90 48.66
103. D(H 21,C 8,C 3,C 2) -84.58 -0.000219 4.97 -79.62
104. D(C 9,C 8,C 3,H 15) -77.23 -0.000456 4.89 -72.34
105. D(C 9,C 8,C 3,C 4) 167.40 -0.000539 4.45 171.85
106. D(C 9,C 8,C 3,C 2) 39.05 -0.000060 4.51 43.57
107. D(H 23,C 9,C 8,H 21) -65.50 0.000480 -4.87 -70.37
108. D(H 23,C 9,C 8,C 3) 170.80 0.000086 -4.24 166.56
109. D(C 0,C 9,C 8,H 22) -130.99 0.000768 -4.59 -135.59
110. D(C 0,C 9,C 8,H 21) 114.81 0.000555 -4.91 109.89
111. D(C 0,C 9,C 8,C 3) -8.89 0.000161 -4.29 -13.18
112. D(H 23,C 9,C 0,H 10) -1.34 -0.000174 -0.24 -1.58
113. D(H 23,C 9,C 0,C 1) 177.48 0.000051 0.41 177.89
114. D(C 8,C 9,C 0,H 10) 178.35 -0.000258 -0.20 178.15
115. D(C 8,C 9,C 0,C 1) -2.84 -0.000033 0.46 -2.38
----------------------------------------------------------------------------
Geometry step timings:
Preparation and reading OPT file: 0.000 s ( 1.446 %)
Internal coordinates : 0.000 s ( 1.896 %)
B/P matrices and projection : 0.002 s (54.066 %)
Hessian update/contruction : 0.000 s ( 7.329 %)
Making the step : 0.001 s (21.504 %)
Converting the step to Cartesian: 0.000 s ( 2.539 %)
Storing new data : 0.000 s ( 0.579 %)
Checking convergence : 0.000 s ( 0.675 %)
Final printing : 0.000 s ( 9.965 %)
Total time : 0.003 s
Time for energy+gradient : 5.805 s
Time for complete geometry iter : 6.454 s
*************************************************************
* GEOMETRY OPTIMIZATION CYCLE 8 *
*************************************************************
---------------------------------
CARTESIAN COORDINATES (ANGSTROEM)
---------------------------------
C -3.197373 -0.041012 -0.252814
C -2.336109 1.074736 -0.778312
C -0.877295 0.948311 -0.329356
C -0.367799 -0.488638 -0.482556
C 1.096215 -0.681180 -0.202286
C 1.982855 0.260054 0.203405
C 3.385222 -0.018105 0.476456
C 4.288423 0.902554 0.881700
C -1.213658 -1.445860 0.384352
C -2.686899 -1.163823 0.290688
H -4.292100 0.081308 -0.313240
H -2.752722 2.055036 -0.456723
H -2.398530 1.111457 -1.891808
H -0.778567 1.260666 0.733967
H -0.238310 1.643345 -0.913635
H -0.545886 -0.796701 -1.542207
H 1.466332 -1.715845 -0.324502
H 1.655156 1.304495 0.342147
H 3.715057 -1.063475 0.337557
H 4.012639 1.958553 1.035941
H 5.338540 0.637108 1.075436
H -0.879408 -1.390246 1.447878
H -1.009111 -2.498139 0.082820
H -3.366670 -1.934600 0.691748
----------------------------
CARTESIAN COORDINATES (A.U.)
----------------------------
NO LB ZA FRAG MASS X Y Z
0 C 6.0000 0 12.011 -6.042158 -0.077501 -0.477750
1 C 6.0000 0 12.011 -4.414606 2.030956 -1.470796
2 C 6.0000 0 12.011 -1.657847 1.792048 -0.622393
3 C 6.0000 0 12.011 -0.695040 -0.923392 -0.911898
4 C 6.0000 0 12.011 2.071546 -1.287244 -0.382264
5 C 6.0000 0 12.011 3.747053 0.491430 0.384379
6 C 6.0000 0 12.011 6.397143 -0.034214 0.900372
7 C 6.0000 0 12.011 8.103944 1.705579 1.666171
8 C 6.0000 0 12.011 -2.293482 -2.732279 0.726320
9 C 6.0000 0 12.011 -5.077504 -2.199306 0.549320
10 H 1.0000 0 1.008 -8.110894 0.153650 -0.591937
11 H 1.0000 0 1.008 -5.201891 3.883454 -0.863081
12 H 1.0000 0 1.008 -4.532565 2.100349 -3.574999
13 H 1.0000 0 1.008 -1.471279 2.382313 1.386997
14 H 1.0000 0 1.008 -0.450341 3.105473 -1.726521
15 H 1.0000 0 1.008 -1.031575 -1.505547 -2.914349
16 H 1.0000 0 1.008 2.770965 -3.242477 -0.613220
17 H 1.0000 0 1.008 3.127792 2.465139 0.646564
18 H 1.0000 0 1.008 7.020441 -2.009677 0.637890
19 H 1.0000 0 1.008 7.582788 3.701129 1.957644
20 H 1.0000 0 1.008 10.088379 1.203961 2.032279
21 H 1.0000 0 1.008 -1.661840 -2.627184 2.736094
22 H 1.0000 0 1.008 -1.906943 -4.720799 0.156507
23 H 1.0000 0 1.008 -6.362085 -3.655864 1.307214
--------------------------------
INTERNAL COORDINATES (ANGSTROEM)
--------------------------------
C 0 0 0 0.000000000000 0.00000000 0.00000000
C 1 0 0 1.504265479508 0.00000000 0.00000000
C 2 1 0 1.531561975530 112.44039858 0.00000000
C 3 2 1 1.532278898173 111.39631655 44.90460499
C 4 3 2 1.502984434238 115.17467476 173.89102245
C 5 4 3 1.355225684626 127.16581501 2.16193849
C 6 5 4 1.455528474850 123.62626764 178.85024376
C 7 6 5 1.351889953917 124.73548744 179.99685186
C 4 3 2 1.543787654165 110.06843656 299.54748147
C 1 2 3 1.347843468013 122.81375240 346.26114002
H 1 2 3 1.103196427518 117.82535322 165.73905249
H 2 1 3 1.112642802549 109.76396279 237.00107122
H 2 1 3 1.115849080515 109.93671499 123.42951951
H 3 2 1 1.112640907557 109.96751572 283.66149208
H 3 2 1 1.110295715550 110.01341116 167.23902706
H 4 3 2 1.117800732347 107.47303109 54.44496560
H 5 4 3 1.105646208251 115.17227393 180.69472522
H 6 5 4 1.103401231047 120.04960541 358.74793200
H 7 6 5 1.104935459932 116.41236606 359.92709189
H 8 7 6 1.102262139079 121.81792017 359.94754308
H 8 7 6 1.100337177929 121.74233967 179.93047902
H 9 4 3 1.116201045194 109.88164415 280.37757728
H 9 4 3 1.113576593629 109.46428153 166.18200342
H 10 1 2 1.103193577050 119.68652710 177.90020350
---------------------------
INTERNAL COORDINATES (A.U.)
---------------------------
C 0 0 0 0.000000000000 0.00000000 0.00000000
C 1 0 0 2.842649788983 0.00000000 0.00000000
C 2 1 0 2.894232690879 112.44039858 0.00000000
C 3 2 1 2.895587478333 111.39631655 44.90460499
C 4 3 2 2.840228964256 115.17467476 173.89102245
C 5 4 3 2.561005393599 127.16581501 2.16193849
C 6 5 4 2.750550197590 123.62626764 178.85024376
C 7 6 5 2.554701776103 124.73548744 179.99685186
C 4 3 2 2.917335875300 110.06843656 299.54748147
C 1 2 3 2.547055025939 122.81375240 346.26114002
H 1 2 3 2.084739119929 117.82535322 165.73905249
H 2 1 3 2.102590181696 109.76396279 237.00107122
H 2 1 3 2.108649168962 109.93671499 123.42951951
H 3 2 1 2.102586600681 109.96751572 283.66149208
H 3 2 1 2.098154830056 110.01341116 167.23902706
H 4 3 2 2.112337256432 107.47303109 54.44496560
H 5 4 3 2.089368534604 115.17227393 180.69472522
H 6 5 4 2.085126142510 120.04960541 358.74793200
H 7 6 5 2.088025414929 116.41236606 359.92709189
H 8 7 6 2.082973570649 121.81792017 359.94754308
H 8 7 6 2.079335921257 121.74233967 179.93047902
H 9 4 3 2.109314285814 109.88164415 280.37757728
H 9 4 3 2.104354791103 109.46428153 166.18200342
H 10 1 2 2.084733733326 119.68652710 177.90020350
************************************************************
* 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 ... 24
Number of basis functions ... 210
Number of shells ... 102
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 ... 644
# of shells in Aux-J ... 220
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 = 102
=> 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 ... 5253
Shell pairs after pre-screening ... 4616
Total number of primitive shell pairs ... 18317
Primitive shell pairs kept ... 11527
la=0 lb=0: 1535 shell pairs
la=1 lb=0: 1740 shell pairs
la=1 lb=1: 516 shell pairs
la=2 lb=0: 497 shell pairs
la=2 lb=1: 284 shell pairs
la=2 lb=2: 44 shell pairs
Checking whether 4 symmetric matrices of dimension 210 fit in memory
:Max Core in MB = 4096.00
MB in use = 9.51
MB left = 4086.49
MB needed = 0.68
Data fit in memory = YES
Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.0 sec)
Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 485.571551516382 Eh
Diagonalization of the overlap matrix:
Smallest eigenvalue ... 6.696e-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 ... 104725
Total number of batches ... 1649
Average number of points per batch ... 63
Average number of grid points per atom ... 4364
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: 27.5 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: 12.4 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 -388.6262742795211125 0.00e+00 6.93e-04 5.50e-03 1.81e-02 0.700 0.2
2 -388.6274063850997891 -1.13e-03 6.50e-04 5.30e-03 1.42e-02 0.700 0.2
***Turning on AO-DIIS***
3 -388.6282907802849422 -8.84e-04 5.13e-04 4.19e-03 1.05e-02 0.700 0.1
4 -388.6289221006559274 -6.31e-04 1.28e-03 1.04e-02 7.55e-03 0.000 0.1
*** Initializing SOSCF ***
---------------------------------------S-O-S-C-F--------------------------------------
Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec)
--------------------------------------------------------------------------------------
5 -388.6304032350034277 -1.48e-03 5.89e-05 3.61e-04 2.62e-04 0.2
*** Restarting incremental Fock matrix formation ***
6 -388.6304046736179316 -1.44e-06 5.71e-05 4.20e-04 1.45e-04 0.2
7 -388.6304050878147791 -4.14e-07 1.19e-05 9.65e-05 1.35e-05 0.1
8 -388.6304050692444889 1.86e-08 7.88e-06 8.25e-05 3.86e-05 0.1
9 -388.6304050960084169 -2.68e-08 7.02e-06 7.86e-05 2.26e-05 0.1
10 -388.6304050861831456 9.83e-09 4.96e-06 4.68e-05 3.05e-05 0.1
**** Energy Check signals convergence ****
*****************************************************
* SUCCESS *
* SCF CONVERGED AFTER 10 CYCLES *
*****************************************************
**** ENERGY FILE WAS UPDATED (orca.en.tmp) ****
----------------
TOTAL SCF ENERGY
----------------
Total Energy : -388.63040510288454 Eh -10575.17095 eV
Components:
Nuclear Repulsion : 485.57155151638165 Eh 13213.07366 eV
Electronic Energy : -874.20195661926618 Eh -23788.24461 eV
One Electron Energy: -1485.30245967295468 Eh -40417.13470 eV
Two Electron Energy: 611.10050305368850 Eh 16628.89008 eV
Virial components:
Potential Energy : -772.56517634693114 Eh -21022.56722 eV
Kinetic Energy : 383.93477124404660 Eh 10447.39626 eV
Virial Ratio : 2.01223029069137
DFT components:
N(Alpha) : 37.000035175148 electrons
N(Beta) : 37.000035175148 electrons
N(Total) : 74.000070350296 electrons
E(X) : -56.328879714211 Eh
E(C) : -2.427979573386 Eh
E(XC) : -58.756859287598 Eh
---------------
SCF CONVERGENCE
---------------
Last Energy change ... -9.8253e-09 Tolerance : 1.0000e-08
Last MAX-Density change ... 4.6827e-05 Tolerance : 1.0000e-07
Last RMS-Density change ... 4.9637e-06 Tolerance : 5.0000e-09
Last DIIS Error ... 2.6222e-04 Tolerance : 5.0000e-07
Last Orbital Gradient ... 3.0534e-05 Tolerance : 1.0000e-05
Last Orbital Rotation ... 5.1391e-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: 13.4 MB
-------------------------------------------------------------------------------
DFT DISPERSION CORRECTION
DFTD4 V3.4.0
-------------------------------------------------------------------------------
------------------------- ----------------
Dispersion correction -0.023083595
------------------------- ----------------
------------------------- --------------------
FINAL SINGLE POINT ENERGY -388.653488697857
------------------------- --------------------
************************************************************
* 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 C : -0.000442262 0.000046032 -0.000019168
2 C : -0.000268721 0.000339642 -0.000169319
3 C : -0.000045963 0.000347952 -0.000068764
4 C : 0.000037763 -0.000115433 -0.000120067
5 C : 0.000261100 -0.000209475 -0.000098848
6 C : 0.000344577 0.000071873 0.000022019
7 C : 0.000323609 -0.000019493 0.000056209
8 C : 0.000302123 0.000134723 0.000098173
9 C : -0.000088579 -0.000391359 0.000156726
10 C : -0.000366164 -0.000277199 0.000137657
11 H : -0.000121079 0.000006873 -0.000003070
12 H : -0.000064723 0.000103523 -0.000019678
13 H : -0.000068407 0.000085470 -0.000078247
14 H : -0.000032157 0.000111603 0.000034606
15 H : -0.000009447 0.000126144 -0.000063139
16 H : 0.000030236 -0.000044402 -0.000075438
17 H : 0.000069402 -0.000079178 -0.000029699
18 H : 0.000088268 0.000046127 0.000019063
19 H : 0.000074688 -0.000009463 0.000013070
20 H : 0.000069918 0.000034490 0.000024118
21 H : 0.000056056 0.000015349 0.000017145
22 H : -0.000036469 -0.000104496 0.000099849
23 H : -0.000023318 -0.000140052 0.000023133
24 H : -0.000090451 -0.000079249 0.000043668
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 ... 0.0012843056
RMS gradient ... 0.0001513569
MAX gradient ... 0.0004422618
------------------
CARTESIAN GRADIENT
------------------
1 C : 0.000160685 0.000402035 -0.000032190
2 C : 0.001555570 -0.002680530 0.000468990
3 C : -0.002147143 -0.002278535 0.001364394
4 C : -0.001418414 -0.000125912 -0.000042821
5 C : 0.000947493 -0.000458026 0.000347448
6 C : -0.001634748 0.000668906 -0.000276000
7 C : 0.000869452 -0.000733484 0.000088746
8 C : -0.001949197 -0.000814756 -0.000633450
9 C : -0.000843255 0.002436847 -0.000851582
10 C : 0.000978309 0.001196365 -0.000516719
11 H : 0.000088683 -0.000237957 0.000056667
12 H : -0.000124614 0.000316221 -0.000850988
13 H : -0.000249264 0.001405834 0.000105444
14 H : 0.000680684 0.000983968 -0.000201416
15 H : 0.000387703 0.000069714 0.000079789
16 H : -0.000163975 -0.000409366 0.000031235
17 H : -0.000107692 0.000830696 0.000203402
18 H : 0.000275871 -0.000341638 -0.000096859
19 H : 0.000244889 0.000453712 0.000168930
20 H : 0.001101019 -0.000131481 0.000236757
21 H : -0.000044090 0.000584024 0.000114905
22 H : 0.000192174 -0.000869198 0.000248257
23 H : 0.000518077 -0.000193870 -0.000201497
24 H : 0.000681784 -0.000073568 0.000188558
Difference to translation invariance:
: 0.0000000000 -0.0000000000 0.0000000000
Difference to rotation invariance:
: -0.0001189521 -0.0000810429 -0.0002580513
Norm of the Cartesian gradient ... 0.0073280935
RMS gradient ... 0.0008636241
MAX gradient ... 0.0026805303
-------
TIMINGS
-------
Total SCF gradient time .... 0.769 sec
Densities .... 0.001 sec ( 0.1%)
One electron gradient .... 0.044 sec ( 5.7%)
RI-J Coulomb gradient .... 0.177 sec ( 23.0%)
XC gradient .... 0.516 sec ( 67.1%)
Maximum memory used throughout the entire SCFGRAD-calculation: 32.1 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 .... 24
Number of internal coordinates .... 115
Current Energy .... -388.653488698 Eh
Current gradient norm .... 0.007328093 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 .... 0.996437832
Lowest eigenvalues of augmented Hessian:
-0.000157812 0.003455769 0.013766021 0.016155845 0.019989577
Length of the computed step .... 0.084632057
The final length of the internal step .... 0.084632057
Converting the step to Cartesian space:
Initial RMS(Int)= 0.0078919800
Transforming coordinates:
Iter 0: RMS(Cart)= 0.0150983495 RMS(Int)= 0.8286095311
done
Storing new coordinates .... done
The predicted energy change is .... -0.000079471
Previously predicted energy change .... -0.000348722
Actually observed energy change .... -0.000392125
Ratio of predicted to observed change .... 1.124463889
New trust radius .... 0.700000000
.--------------------.
----------------------|Geometry convergence|-------------------------
Item value Tolerance Converged
---------------------------------------------------------------------
Energy change -0.0003921253 0.0000050000 NO
RMS gradient 0.0005050568 0.0001000000 NO
MAX gradient 0.0024066692 0.0003000000 NO
RMS step 0.0078919800 0.0020000000 NO
MAX step 0.0261700223 0.0040000000 NO
-------------------------------------------------------------------------
........................................................
Max(Bonds) 0.0032 Max(Angles) 0.66
Max(Dihed) 1.50 Max(Improp) 0.00
---------------------------------------------------------------------
The optimization has not yet converged - more geometry cycles are needed
---------------------------------------------------------------------------
Redundant Internal Coordinates
(Angstroem and degrees)
Definition Value dE/dq Step New-Value
----------------------------------------------------------------------------
1. B(C 1,C 0) 1.5043 -0.000914 0.0016 1.5059
2. B(C 2,C 1) 1.5316 -0.001254 0.0032 1.5348
3. B(C 3,C 2) 1.5323 -0.001229 0.0018 1.5341
4. B(C 4,C 3) 1.5030 -0.000271 0.0004 1.5034
5. B(C 5,C 4) 1.3552 -0.001074 0.0009 1.3561
6. B(C 6,C 5) 1.4555 0.000329 -0.0003 1.4552
7. B(C 7,C 6) 1.3519 -0.000924 0.0009 1.3528
8. B(C 8,C 3) 1.5438 -0.002407 0.0017 1.5455
9. B(C 9,C 8) 1.5029 -0.001528 0.0019 1.5048
10. B(C 9,C 0) 1.3478 -0.000717 0.0005 1.3484
11. B(H 10,C 0) 1.1032 -0.000118 0.0001 1.1033
12. B(H 11,C 1) 1.1126 0.000080 -0.0002 1.1125
13. B(H 12,C 1) 1.1158 -0.000047 -0.0004 1.1155
14. B(H 13,C 2) 1.1126 0.000146 -0.0003 1.1124
15. B(H 14,C 2) 1.1103 0.000223 -0.0004 1.1099
16. B(H 15,C 3) 1.1178 0.000110 -0.0001 1.1177
17. B(H 16,C 4) 1.1056 -0.000837 0.0009 1.1066
18. B(H 17,C 5) 1.1034 -0.000416 0.0005 1.1039
19. B(H 18,C 6) 1.1049 -0.000379 0.0003 1.1053
20. B(H 19,C 7) 1.1023 -0.000366 0.0003 1.1026
21. B(H 20,C 7) 1.1003 -0.000164 0.0001 1.1004
22. B(H 21,C 8) 1.1162 0.000249 -0.0004 1.1159
23. B(H 22,C 8) 1.1136 0.000335 -0.0006 1.1130
24. B(H 23,C 9) 1.1032 -0.000299 0.0003 1.1035
25. A(C 9,C 0,H 10) 119.36 0.000056 0.07 119.43
26. A(C 1,C 0,H 10) 117.83 0.000533 -0.12 117.71
27. A(C 1,C 0,C 9) 122.81 -0.000588 0.05 122.87
28. A(C 0,C 1,C 2) 112.44 -0.000237 0.04 112.48
29. A(H 11,C 1,H 12) 103.80 -0.000923 0.66 104.45
30. A(C 0,C 1,H 11) 109.76 0.000220 -0.09 109.67
31. A(C 0,C 1,H 12) 109.94 0.000511 -0.31 109.62
32. A(C 2,C 1,H 12) 110.40 0.000295 -0.03 110.37
33. A(C 2,C 1,H 11) 110.16 0.000094 -0.25 109.91
34. A(H 13,C 2,H 14) 106.03 -0.000293 0.30 106.33
35. A(C 3,C 2,H 14) 110.06 -0.000448 0.33 110.39
36. A(C 1,C 2,H 14) 110.01 -0.000035 -0.07 109.95
37. A(C 1,C 2,C 3) 111.40 0.000004 -0.09 111.31
38. A(C 3,C 2,H 13) 109.23 0.000242 -0.23 108.99
39. A(C 1,C 2,H 13) 109.97 0.000521 -0.25 109.72
40. A(C 2,C 3,C 4) 115.17 -0.000408 0.13 115.31
41. A(C 2,C 3,H 15) 107.47 0.000339 -0.16 107.31
42. A(C 8,C 3,H 15) 105.91 -0.000378 0.15 106.06
43. A(C 4,C 3,C 8) 110.46 0.000051 0.13 110.59
44. A(C 2,C 3,C 8) 110.07 0.000059 -0.19 109.88
45. A(C 4,C 3,H 15) 107.26 0.000350 -0.05 107.20
46. A(C 5,C 4,H 16) 117.65 0.000020 0.05 117.70
47. A(C 3,C 4,H 16) 115.17 0.000438 -0.04 115.13
48. A(C 3,C 4,C 5) 127.17 -0.000459 -0.01 127.16
49. A(C 6,C 5,H 17) 116.32 0.000175 0.05 116.38
50. A(C 4,C 5,H 17) 120.05 0.000472 -0.13 119.92
51. A(C 4,C 5,C 6) 123.63 -0.000647 0.08 123.70
52. A(C 5,C 6,H 18) 116.41 0.000530 -0.03 116.38
53. A(C 5,C 6,C 7) 124.74 -0.000245 -0.09 124.64
54. A(C 7,C 6,H 18) 118.85 -0.000285 0.12 118.97
55. A(H 19,C 7,H 20) 116.44 -0.001144 0.40 116.84
56. A(C 6,C 7,H 20) 121.74 0.000055 -0.08 121.67
57. A(C 6,C 7,H 19) 121.82 0.001089 -0.33 121.49
58. A(H 21,C 8,H 22) 104.48 -0.000333 0.20 104.68
59. A(C 3,C 8,C 9) 112.69 -0.000236 -0.11 112.58
60. A(C 9,C 8,H 22) 109.91 0.000523 0.03 109.94
61. A(C 3,C 8,H 22) 109.46 -0.000460 0.31 109.77
62. A(C 9,C 8,H 21) 110.09 0.000102 -0.13 109.97
63. A(C 3,C 8,H 21) 109.88 0.000399 -0.27 109.61
64. A(C 0,C 9,C 8) 123.55 0.000542 -0.13 123.42
65. A(C 8,C 9,H 23) 116.76 -0.000927 0.29 117.05
66. A(C 0,C 9,H 23) 119.69 0.000384 -0.16 119.53
67. D(H 11,C 1,C 0,C 9) -136.74 -0.000330 0.61 -136.12
68. D(H 12,C 1,C 0,C 9) 109.69 0.000373 0.07 109.76
69. D(C 2,C 1,C 0,C 9) -13.74 -0.000216 0.25 -13.48
70. D(H 11,C 1,C 0,H 10) 42.74 -0.000145 0.94 43.68
71. D(C 2,C 1,C 0,H 10) 165.74 -0.000030 0.58 166.32
72. D(C 3,C 2,C 1,H 11) 167.68 0.000540 -0.62 167.06
73. D(H 13,C 2,C 1,H 12) 160.49 -0.001016 0.49 160.98
74. D(H 13,C 2,C 1,C 0) -76.34 -0.000306 0.15 -76.19
75. D(C 3,C 2,C 1,H 12) -78.27 -0.000355 0.01 -78.26
76. D(C 3,C 2,C 1,C 0) 44.90 0.000355 -0.34 44.57
77. D(H 13,C 2,C 1,H 11) 46.44 -0.000122 -0.13 46.30
78. D(C 4,C 3,C 2,H 14) 51.59 -0.000090 -0.39 51.20
79. D(C 8,C 3,C 2,C 1) -60.45 -0.000645 -0.21 -60.66
80. D(C 4,C 3,C 2,C 1) 173.89 -0.000443 -0.32 173.57
81. D(C 4,C 3,C 2,H 13) -64.43 0.000377 -0.81 -65.24
82. D(C 8,C 3,C 2,H 14) 177.24 -0.000292 -0.28 176.96
83. D(C 8,C 3,C 2,H 13) 61.22 0.000175 -0.70 60.52
84. D(H 16,C 4,C 3,C 8) 55.24 -0.000040 0.52 55.76
85. D(H 16,C 4,C 3,C 2) -179.31 -0.000240 0.47 -178.84
86. D(C 5,C 4,C 3,H 15) 121.73 0.000169 0.19 121.91
87. D(C 5,C 4,C 3,C 8) -123.29 -0.000058 0.39 -122.90
88. D(C 5,C 4,C 3,C 2) 2.16 -0.000258 0.34 2.50
89. D(H 17,C 5,C 4,H 16) -179.75 -0.000087 0.08 -179.67
90. D(H 17,C 5,C 4,C 3) -1.25 -0.000064 0.21 -1.04
91. D(C 6,C 5,C 4,H 16) 0.35 -0.000080 0.07 0.42
92. D(C 6,C 5,C 4,C 3) 178.85 -0.000057 0.20 179.05
93. D(H 18,C 6,C 5,H 17) -179.97 -0.000003 0.02 -179.96
94. D(H 18,C 6,C 5,C 4) -0.07 -0.000010 0.03 -0.05
95. D(C 7,C 6,C 5,H 17) 0.10 0.000007 -0.00 0.09
96. D(C 7,C 6,C 5,C 4) 180.00 0.000000 0.01 180.00
97. D(H 19,C 7,C 6,C 5) -0.05 -0.000000 0.00 -0.05
98. D(H 20,C 7,C 6,H 18) 0.00 0.000002 -0.01 -0.01
99. D(H 20,C 7,C 6,C 5) 179.93 -0.000007 0.01 179.94
100. D(H 19,C 7,C 6,H 18) -179.98 0.000009 -0.02 -180.00
101. D(H 21,C 8,C 3,H 15) 164.49 -0.000228 1.50 165.99
102. D(H 21,C 8,C 3,C 4) 48.67 -0.000457 1.42 50.09
103. D(H 21,C 8,C 3,C 2) -79.62 -0.000007 1.30 -78.32
104. D(C 9,C 8,C 3,H 15) -72.33 0.000030 1.05 -71.29
105. D(C 9,C 8,C 3,C 4) 171.84 -0.000199 0.97 172.81
106. D(C 9,C 8,C 3,C 2) 43.55 0.000251 0.84 44.40
107. D(H 23,C 9,C 8,H 21) -70.37 0.000330 -1.44 -71.81
108. D(H 23,C 9,C 8,C 3) 166.58 -0.000093 -0.91 165.67
109. D(C 0,C 9,C 8,H 22) -135.55 0.000310 -1.29 -136.84
110. D(C 0,C 9,C 8,H 21) 109.89 0.000357 -1.48 108.41
111. D(C 0,C 9,C 8,C 3) -13.17 -0.000067 -0.94 -14.11
112. D(H 23,C 9,C 0,H 10) -1.57 -0.000117 -0.00 -1.57
113. D(H 23,C 9,C 0,C 1) 177.90 0.000073 0.33 178.23
114. D(C 8,C 9,C 0,H 10) 178.17 -0.000147 0.04 178.21
115. D(C 8,C 9,C 0,C 1) -2.36 0.000043 0.37 -1.99
----------------------------------------------------------------------------
Geometry step timings:
Preparation and reading OPT file: 0.000 s ( 0.968 %)
Internal coordinates : 0.000 s ( 1.276 %)
B/P matrices and projection : 0.001 s (25.335 %)
Hessian update/contruction : 0.000 s ( 7.126 %)
Making the step : 0.001 s (14.823 %)
Converting the step to Cartesian: 0.000 s ( 1.495 %)
Storing new data : 0.000 s ( 0.484 %)
Checking convergence : 0.000 s ( 0.616 %)
Final printing : 0.002 s (47.834 %)
Total time : 0.005 s
Time for energy+gradient : 5.657 s
Time for complete geometry iter : 6.286 s
*************************************************************
* GEOMETRY OPTIMIZATION CYCLE 9 *
*************************************************************
---------------------------------
CARTESIAN COORDINATES (ANGSTROEM)
---------------------------------
C -3.199397 -0.044747 -0.261504
C -2.337317 1.076261 -0.778923
C -0.876479 0.951081 -0.325535
C -0.366558 -0.487800 -0.477677
C 1.098464 -0.682608 -0.202051
C 1.987171 0.256970 0.205795
C 3.391037 -0.020248 0.470276
C 4.293495 0.901549 0.877556
C -1.214675 -1.441608 0.393878
C -2.690331 -1.168161 0.283426
H -4.293795 0.074006 -0.335255
H -2.754618 2.052765 -0.447436
H -2.396715 1.111802 -1.892228
H -0.786666 1.256664 0.740246
H -0.238978 1.650482 -0.905377
H -0.547261 -0.794380 -1.537198
H 1.467594 -1.717633 -0.332345
H 1.657090 1.300017 0.352825
H 3.721821 -1.064431 0.322357
H 4.008816 1.954580 1.038066
H 5.345213 0.637121 1.064416
H -0.891386 -1.362183 1.458912
H -1.002276 -2.497296 0.112592
H -3.374247 -1.942203 0.671840
----------------------------
CARTESIAN COORDINATES (A.U.)
----------------------------
NO LB ZA FRAG MASS X Y Z
0 C 6.0000 0 12.011 -6.045984 -0.084560 -0.494171
1 C 6.0000 0 12.011 -4.416889 2.033838 -1.471951
2 C 6.0000 0 12.011 -1.656306 1.797282 -0.615171
3 C 6.0000 0 12.011 -0.692694 -0.921808 -0.902679
4 C 6.0000 0 12.011 2.075797 -1.289943 -0.381822
5 C 6.0000 0 12.011 3.755209 0.485604 0.388895
6 C 6.0000 0 12.011 6.408132 -0.038264 0.888693
7 C 6.0000 0 12.011 8.113530 1.703680 1.658340
8 C 6.0000 0 12.011 -2.295404 -2.724244 0.744321
9 C 6.0000 0 12.011 -5.083989 -2.207504 0.535598
10 H 1.0000 0 1.008 -8.114096 0.139852 -0.633541
11 H 1.0000 0 1.008 -5.205474 3.879164 -0.845531
12 H 1.0000 0 1.008 -4.529134 2.101002 -3.575793
13 H 1.0000 0 1.008 -1.486584 2.374750 1.398863
14 H 1.0000 0 1.008 -0.451604 3.118959 -1.710914
15 H 1.0000 0 1.008 -1.034173 -1.501160 -2.904884
16 H 1.0000 0 1.008 2.773350 -3.245857 -0.628041
17 H 1.0000 0 1.008 3.131446 2.456676 0.666742
18 H 1.0000 0 1.008 7.033223 -2.011483 0.609167
19 H 1.0000 0 1.008 7.575565 3.693621 1.961660
20 H 1.0000 0 1.008 10.100988 1.203985 2.011455
21 H 1.0000 0 1.008 -1.684475 -2.574153 2.756945
22 H 1.0000 0 1.008 -1.894027 -4.719206 0.212769
23 H 1.0000 0 1.008 -6.376403 -3.670233 1.269594
--------------------------------
INTERNAL COORDINATES (ANGSTROEM)
--------------------------------
C 0 0 0 0.000000000000 0.00000000 0.00000000
C 1 0 0 1.505843128697 0.00000000 0.00000000
C 2 1 0 1.534691232205 112.50152429 0.00000000
C 3 2 1 1.534126323628 111.32114641 44.57993628
C 4 3 2 1.503399601903 115.29335701 173.57631559
C 5 4 3 1.356077316419 127.15546604 2.51626350
C 6 5 4 1.455212107444 123.70367221 179.05387108
C 7 6 5 1.352780991772 124.64460827 180.00449336
C 4 3 2 1.545529591392 109.90744254 299.34288928
C 1 2 3 1.348390102558 122.88524524 346.53803934
H 1 2 3 1.103289461308 117.69589707 166.33356895
H 2 1 3 1.112468087239 109.65286040 237.35432843
H 2 1 3 1.115455292870 109.64432083 123.22897778
H 3 2 1 1.112356138048 109.72491068 283.81420353
H 3 2 1 1.109858950499 109.93848802 167.21814073
H 4 3 2 1.117689620791 107.30994378 54.23846773
H 5 4 3 1.106575657143 115.13018844 181.17609892
H 6 5 4 1.103864803800 119.91967536 358.96136397
H 7 6 5 1.105267151518 116.38293747 359.95509845
H 8 7 6 1.102579226322 121.49148911 359.94986955
H 8 7 6 1.100430915108 121.66596558 179.94390470
H 9 4 3 1.115850727337 109.59222790 281.67774037
H 9 4 3 1.112974754207 109.76295906 167.23749290
H 10 1 2 1.103516396249 119.51582973 178.23065428
---------------------------
INTERNAL COORDINATES (A.U.)
---------------------------
C 0 0 0 0.000000000000 0.00000000 0.00000000
C 1 0 0 2.845631113885 0.00000000 0.00000000
C 2 1 0 2.900146128998 112.50152429 0.00000000
C 3 2 1 2.899078606496 111.32114641 44.57993628
C 4 3 2 2.841013517442 115.29335701 173.57631559
C 5 4 3 2.562614744455 127.15546604 2.51626350
C 6 5 4 2.749952349836 123.70367221 179.05387108
C 7 6 5 2.556385593624 124.64460827 180.00449336
C 4 3 2 2.920627659601 109.90744254 299.34288928
C 1 2 3 2.548088015524 122.88524524 346.53803934
H 1 2 3 2.084914928313 117.69589707 166.33356895
H 2 1 3 2.102260017609 109.65286040 237.35432843
H 2 1 3 2.107905018157 109.64432083 123.22897778
H 3 2 1 2.102048464298 109.72491068 283.81420353
H 3 2 1 2.097329463724 109.93848802 167.21814073
H 4 3 2 2.112127286021 107.30994378 54.23846773
H 5 4 3 2.091124938465 115.13018844 181.17609892
H 6 5 4 2.086002168057 119.91967536 358.96136397
H 7 6 5 2.088652221188 116.38293747 359.95509845
H 8 7 6 2.083572778700 121.49148911 359.94986955
H 8 7 6 2.079513058854 121.66596558 179.94390470
H 9 4 3 2.108652281003 109.59222790 281.67774037
H 9 4 3 2.103217479420 109.76295906 167.23749290
H 10 1 2 2.085343773203 119.51582973 178.23065428
************************************************************
* Program running with 10 parallel MPI-processes *
* working on a common directory *
************************************************************
------------------------------------------------------------------------------
___
/ \ - P O W E R E D B Y -
/ \
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| | | | | | | / \ | _ \ | | / |
\ \/ | | | | / \ | | | | | | / /
/ \ \ | |__| | / /\ \ | |_| | | |/ /
| | | | __ | / /__\ \ | / | \
| | | | | | | | __ | | \ | |\ \
\ / | | | | | | | | | |\ \ | | \ \
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- O R C A' S B I G F R I E N D -
&
- I N T E G R A L F E E D E R -
v1 FN, 2020, v2 2021, v3 2022-2024
------------------------------------------------------------------------------
----------------------
SHARK INTEGRAL PACKAGE
----------------------
Number of atoms ... 24
Number of basis functions ... 210
Number of shells ... 102
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 ... 644
# of shells in Aux-J ... 220
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 = 102
=> 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 ... 5253
Shell pairs after pre-screening ... 4615
Total number of primitive shell pairs ... 18317
Primitive shell pairs kept ... 11522
la=0 lb=0: 1535 shell pairs
la=1 lb=0: 1740 shell pairs
la=1 lb=1: 515 shell pairs
la=2 lb=0: 497 shell pairs
la=2 lb=1: 284 shell pairs
la=2 lb=2: 44 shell pairs
Checking whether 4 symmetric matrices of dimension 210 fit in memory
:Max Core in MB = 4096.00
MB in use = 9.51
MB left = 4086.49
MB needed = 0.68
Data fit in memory = YES
Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.0 sec)
Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 485.248879054636 Eh
Diagonalization of the overlap matrix:
Smallest eigenvalue ... 6.785e-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 ... 104739
Total number of batches ... 1649
Average number of points per batch ... 63
Average number of grid points per atom ... 4364
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: 27.5 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: 12.4 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 -388.6303008234805816 0.00e+00 1.83e-04 1.68e-03 5.05e-03 0.700 0.1
2 -388.6303622607372859 -6.14e-05 1.68e-04 1.54e-03 3.91e-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 -388.6304102394795450 -4.80e-05 4.34e-04 3.91e-03 2.84e-03 0.1
*** Restarting incremental Fock matrix formation ***
4 -388.6305243412486448 -1.14e-04 6.73e-05 4.13e-04 1.28e-04 0.1
5 -388.6305245463929054 -2.05e-07 3.86e-05 3.44e-04 1.33e-04 0.1
6 -388.6305248122635589 -2.66e-07 3.00e-05 3.06e-04 1.33e-04 0.1
7 -388.6305247849269904 2.73e-08 2.07e-05 1.67e-04 1.18e-04 0.1
8 -388.6305249459914535 -1.61e-07 1.35e-05 8.39e-05 2.34e-05 0.1
9 -388.6305249469347132 -9.43e-10 7.18e-06 8.35e-05 4.23e-05 0.1
**** Energy Check signals convergence ****
*****************************************************
* SUCCESS *
* SCF CONVERGED AFTER 9 CYCLES *
*****************************************************
**** ENERGY FILE WAS UPDATED (orca.en.tmp) ****
----------------
TOTAL SCF ENERGY
----------------
Total Energy : -388.63052496459312 Eh -10575.17422 eV
Components:
Nuclear Repulsion : 485.24887905463646 Eh 13204.29329 eV
Electronic Energy : -873.87940401922958 Eh -23779.46751 eV
One Electron Energy: -1484.66497639252680 Eh -40399.78789 eV
Two Electron Energy: 610.78557237329721 Eh 16620.32039 eV
Virial components:
Potential Energy : -772.54375458544678 Eh -21021.98430 eV
Kinetic Energy : 383.91322962085360 Eh 10446.81008 eV
Virial Ratio : 2.01228739980750
DFT components:
N(Alpha) : 37.000034479249 electrons
N(Beta) : 37.000034479249 electrons
N(Total) : 74.000068958497 electrons
E(X) : -56.323806654848 Eh
E(C) : -2.427522133824 Eh
E(XC) : -58.751328788672 Eh
---------------
SCF CONVERGENCE
---------------
Last Energy change ... 9.4326e-10 Tolerance : 1.0000e-08
Last MAX-Density change ... 8.3484e-05 Tolerance : 1.0000e-07
Last RMS-Density change ... 7.1844e-06 Tolerance : 5.0000e-09
Last DIIS Error ... 2.8401e-03 Tolerance : 5.0000e-07
Last Orbital Gradient ... 4.2347e-05 Tolerance : 1.0000e-05
Last Orbital Rotation ... 8.5778e-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: 13.5 MB
-------------------------------------------------------------------------------
DFT DISPERSION CORRECTION
DFTD4 V3.4.0
-------------------------------------------------------------------------------
------------------------- ----------------
Dispersion correction -0.023068280
------------------------- ----------------
------------------------- --------------------
FINAL SINGLE POINT ENERGY -388.653593244474
------------------------- --------------------
************************************************************
* 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 C : -0.000441899 0.000044794 -0.000021891
2 C : -0.000267756 0.000339674 -0.000169378
3 C : -0.000046169 0.000348385 -0.000067196
4 C : 0.000038093 -0.000114985 -0.000118386
5 C : 0.000260748 -0.000210067 -0.000099193
6 C : 0.000344829 0.000070732 0.000022299
7 C : 0.000323030 -0.000019539 0.000054961
8 C : 0.000301581 0.000134739 0.000097624
9 C : -0.000088769 -0.000389025 0.000160099
10 C : -0.000365775 -0.000278174 0.000135628
11 H : -0.000120979 0.000006511 -0.000004182
12 H : -0.000064636 0.000103521 -0.000019660
13 H : -0.000068206 0.000085434 -0.000078102
14 H : -0.000032281 0.000111402 0.000034574
15 H : -0.000009622 0.000126801 -0.000062686
16 H : 0.000030198 -0.000044088 -0.000074860
17 H : 0.000069255 -0.000079367 -0.000030283
18 H : 0.000088324 0.000045860 0.000019285
19 H : 0.000074544 -0.000009561 0.000012638
20 H : 0.000070031 0.000034406 0.000024047
21 H : 0.000056074 0.000015362 0.000016952
22 H : -0.000036782 -0.000103413 0.000100548
23 H : -0.000023248 -0.000139822 0.000024628
24 H : -0.000090586 -0.000079582 0.000042536
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 ... 0.0012830692
RMS gradient ... 0.0001512112
MAX gradient ... 0.0004418987
------------------
CARTESIAN GRADIENT
------------------
1 C : -0.000680638 0.000424578 0.000108814
2 C : 0.000482380 -0.001345688 -0.000750966
3 C : -0.000383516 -0.000860683 0.001100220
4 C : -0.000868185 -0.000505228 0.000042064
5 C : 0.000553841 -0.000538071 0.000125315
6 C : -0.000645791 0.000973316 -0.000030141
7 C : 0.000355613 -0.000995208 -0.000129762
8 C : -0.000908978 -0.000030878 -0.000212548
9 C : -0.000155907 0.001270225 -0.000512874
10 C : 0.000770303 0.000468118 -0.000165045
11 H : 0.000066427 -0.000159234 -0.000027445
12 H : 0.000059460 0.000156347 -0.000067046
13 H : -0.000150366 0.000613878 0.000127461
14 H : 0.000320295 0.000485050 -0.000189514
15 H : 0.000050076 0.000175323 0.000054621
16 H : -0.000143622 0.000009267 0.000005088
17 H : 0.000009460 0.000253486 0.000113633
18 H : 0.000093141 -0.000135434 -0.000040498
19 H : 0.000184371 0.000210335 0.000091826
20 H : 0.000489015 -0.000001058 0.000109482
21 H : 0.000027777 0.000190519 0.000052782
22 H : 0.000027919 -0.000459858 0.000077793
23 H : 0.000246075 -0.000139181 0.000033913
24 H : 0.000200849 -0.000059922 0.000082829
Difference to translation invariance:
: 0.0000000000 -0.0000000000 0.0000000000
Difference to rotation invariance:
: -0.0001151664 -0.0000530011 -0.0002869417
Norm of the Cartesian gradient ... 0.0038521562
RMS gradient ... 0.0004539810
MAX gradient ... 0.0013456879
-------
TIMINGS
-------
Total SCF gradient time .... 0.728 sec
Densities .... 0.001 sec ( 0.1%)
One electron gradient .... 0.033 sec ( 4.5%)
RI-J Coulomb gradient .... 0.173 sec ( 23.8%)
XC gradient .... 0.482 sec ( 66.3%)
Maximum memory used throughout the entire SCFGRAD-calculation: 32.1 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 .... 24
Number of internal coordinates .... 115
Current Energy .... -388.653593244 Eh
Current gradient norm .... 0.003852156 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 .... 0.999299261
Lowest eigenvalues of augmented Hessian:
-0.000047573 0.003641195 0.012923583 0.016156406 0.018489615
Length of the computed step .... 0.037456000
The final length of the internal step .... 0.037456000
Converting the step to Cartesian space:
Initial RMS(Int)= 0.0034927900
Transforming coordinates:
Iter 0: RMS(Cart)= 0.0073313170 RMS(Int)= 0.8285822393
done
Storing new coordinates .... done
The predicted energy change is .... -0.000023820
Previously predicted energy change .... -0.000079471
Actually observed energy change .... -0.000104547
Ratio of predicted to observed change .... 1.315531754
New trust radius .... 0.700000000
.--------------------.
----------------------|Geometry convergence|-------------------------
Item value Tolerance Converged
---------------------------------------------------------------------
Energy change -0.0001045466 0.0000050000 NO
RMS gradient 0.0002329738 0.0001000000 NO
MAX gradient 0.0011797967 0.0003000000 NO
RMS step 0.0034927900 0.0020000000 NO
MAX step 0.0122341184 0.0040000000 NO
-------------------------------------------------------------------------
........................................................
Max(Bonds) 0.0023 Max(Angles) 0.34
Max(Dihed) 0.70 Max(Improp) 0.00
---------------------------------------------------------------------
The optimization has not yet converged - more geometry cycles are needed
---------------------------------------------------------------------------
Redundant Internal Coordinates
(Angstroem and degrees)
Definition Value dE/dq Step New-Value
----------------------------------------------------------------------------
1. B(C 1,C 0) 1.5058 -0.000208 0.0007 1.5065
2. B(C 2,C 1) 1.5347 -0.000014 0.0008 1.5355
3. B(C 3,C 2) 1.5341 -0.000316 0.0010 1.5351
4. B(C 4,C 3) 1.5034 0.000175 -0.0003 1.5031
5. B(C 5,C 4) 1.3561 -0.000158 0.0003 1.3564
6. B(C 6,C 5) 1.4552 0.000242 -0.0004 1.4548
7. B(C 7,C 6) 1.3528 -0.000164 0.0004 1.3531
8. B(C 8,C 3) 1.5455 -0.001180 0.0023 1.5479
9. B(C 9,C 8) 1.5048 -0.000502 0.0012 1.5060
10. B(C 9,C 0) 1.3484 -0.000014 0.0001 1.3485
11. B(H 10,C 0) 1.1033 -0.000081 0.0002 1.1035
12. B(H 11,C 1) 1.1125 0.000095 -0.0003 1.1122
13. B(H 12,C 1) 1.1155 -0.000102 0.0001 1.1155
14. B(H 13,C 2) 1.1124 -0.000021 0.0000 1.1124
15. B(H 14,C 2) 1.1099 0.000109 -0.0003 1.1095
16. B(H 15,C 3) 1.1177 0.000016 -0.0000 1.1176
17. B(H 16,C 4) 1.1066 -0.000248 0.0006 1.1072
18. B(H 17,C 5) 1.1039 -0.000160 0.0004 1.1042
19. B(H 18,C 6) 1.1053 -0.000158 0.0003 1.1056
20. B(H 19,C 7) 1.1026 -0.000109 0.0002 1.1028
21. B(H 20,C 7) 1.1004 -0.000011 -0.0000 1.1004
22. B(H 21,C 8) 1.1159 0.000048 -0.0002 1.1157
23. B(H 22,C 8) 1.1130 0.000173 -0.0005 1.1125
24. B(H 23,C 9) 1.1035 -0.000052 0.0001 1.1036
25. A(C 9,C 0,H 10) 119.42 0.000161 -0.01 119.41
26. A(C 1,C 0,H 10) 117.70 0.000423 -0.12 117.58
27. A(C 1,C 0,C 9) 122.89 -0.000584 0.13 123.01
28. A(C 0,C 1,C 2) 112.50 0.000011 0.01 112.51
29. A(H 11,C 1,H 12) 104.45 -0.000308 0.34 104.78
30. A(C 0,C 1,H 11) 109.65 0.000019 -0.00 109.65
31. A(C 0,C 1,H 12) 109.64 0.000217 -0.24 109.41
32. A(C 2,C 1,H 12) 110.37 0.000213 -0.12 110.26
33. A(C 2,C 1,H 11) 109.92 -0.000173 0.02 109.94
34. A(H 13,C 2,H 14) 106.32 -0.000242 0.23 106.56
35. A(C 3,C 2,H 14) 110.38 0.000058 0.11 110.49
36. A(C 1,C 2,H 14) 109.94 -0.000165 0.05 109.98
37. A(C 1,C 2,C 3) 111.32 -0.000094 -0.00 111.32
38. A(C 3,C 2,H 13) 109.02 0.000168 -0.19 108.83
39. A(C 1,C 2,H 13) 109.72 0.000274 -0.19 109.53
40. A(C 2,C 3,C 4) 115.29 -0.000203 0.08 115.37
41. A(C 2,C 3,H 15) 107.31 0.000061 -0.05 107.26
42. A(C 8,C 3,H 15) 106.06 -0.000113 0.07 106.12
43. A(C 4,C 3,C 8) 110.57 0.000099 -0.03 110.55
44. A(C 2,C 3,C 8) 109.91 -0.000010 0.00 109.91
45. A(C 4,C 3,H 15) 107.21 0.000174 -0.07 107.13
46. A(C 5,C 4,H 16) 117.70 0.000054 0.01 117.71
47. A(C 3,C 4,H 16) 115.13 0.000291 -0.07 115.06
48. A(C 3,C 4,C 5) 127.16 -0.000345 0.06 127.21
49. A(C 6,C 5,H 17) 116.38 0.000197 -0.02 116.36
50. A(C 4,C 5,H 17) 119.92 0.000282 -0.09 119.83
51. A(C 4,C 5,C 6) 123.70 -0.000479 0.11 123.81
52. A(C 5,C 6,H 18) 116.38 0.000489 -0.11 116.27
53. A(C 5,C 6,C 7) 124.64 -0.000455 0.06 124.70
54. A(C 7,C 6,H 18) 118.97 -0.000034 0.05 119.02
55. A(H 19,C 7,H 20) 116.84 -0.000479 0.23 117.07
56. A(C 6,C 7,H 20) 121.67 -0.000059 -0.02 121.65
57. A(C 6,C 7,H 19) 121.49 0.000538 -0.21 121.28
58. A(H 21,C 8,H 22) 104.68 -0.000282 0.18 104.86
59. A(C 3,C 8,C 9) 112.62 -0.000027 0.02 112.64
60. A(C 9,C 8,H 22) 109.93 0.000253 -0.01 109.92
61. A(C 3,C 8,H 22) 109.76 -0.000158 0.15 109.91
62. A(C 9,C 8,H 21) 109.95 0.000014 -0.11 109.84
63. A(C 3,C 8,H 21) 109.59 0.000184 -0.21 109.39
64. A(C 0,C 9,C 8) 123.45 0.000428 -0.08 123.37
65. A(C 8,C 9,H 23) 117.03 -0.000439 0.15 117.18
66. A(C 0,C 9,H 23) 119.52 0.000011 -0.07 119.45
67. D(H 11,C 1,C 0,C 9) -136.11 -0.000015 -0.16 -136.26
68. D(H 12,C 1,C 0,C 9) 109.77 0.000224 -0.42 109.35
69. D(C 2,C 1,C 0,C 9) -13.46 -0.000216 -0.14 -13.60
70. D(H 11,C 1,C 0,H 10) 43.69 0.000115 -0.08 43.61
71. D(C 2,C 1,C 0,H 10) 166.33 -0.000086 -0.06 166.27
72. D(C 3,C 2,C 1,H 11) 167.08 0.000195 -0.01 167.07
73. D(H 13,C 2,C 1,H 12) 160.99 -0.000490 0.70 161.69
74. D(H 13,C 2,C 1,C 0) -76.19 -0.000046 0.35 -75.84
75. D(C 3,C 2,C 1,H 12) -78.24 -0.000156 0.34 -77.90
76. D(C 3,C 2,C 1,C 0) 44.58 0.000288 -0.01 44.57
77. D(H 13,C 2,C 1,H 11) 46.31 -0.000139 0.35 46.66
78. D(C 4,C 3,C 2,H 14) 51.19 -0.000043 -0.12 51.08
79. D(C 8,C 3,C 2,C 1) -60.66 -0.000310 0.05 -60.61
80. D(C 4,C 3,C 2,C 1) 173.58 -0.000277 0.02 173.59
81. D(C 4,C 3,C 2,H 13) -65.24 0.000118 -0.34 -65.58
82. D(C 8,C 3,C 2,H 14) 176.96 -0.000076 -0.08 176.88
83. D(C 8,C 3,C 2,H 13) 60.52 0.000085 -0.31 60.21
84. D(H 16,C 4,C 3,C 8) 55.75 -0.000033 0.52 56.27
85. D(H 16,C 4,C 3,C 2) -178.82 -0.000124 0.56 -178.26
86. D(C 5,C 4,C 3,H 15) 121.91 -0.000054 0.46 122.37
87. D(C 5,C 4,C 3,C 8) -122.91 -0.000039 0.48 -122.43
88. D(C 5,C 4,C 3,C 2) 2.52 -0.000130 0.53 3.05
89. D(H 17,C 5,C 4,H 16) -179.67 -0.000028 0.06 -179.61
90. D(H 17,C 5,C 4,C 3) -1.04 -0.000019 0.09 -0.94
91. D(C 6,C 5,C 4,H 16) 0.42 -0.000024 0.05 0.47
92. D(C 6,C 5,C 4,C 3) 179.05 -0.000015 0.08 179.14
93. D(H 18,C 6,C 5,H 17) -179.96 0.000001 -0.01 -179.96
94. D(H 18,C 6,C 5,C 4) -0.04 -0.000002 0.00 -0.04
95. D(C 7,C 6,C 5,H 17) 0.09 0.000007 -0.02 0.07
96. D(C 7,C 6,C 5,C 4) -180.00 0.000004 -0.02 -180.01
97. D(H 19,C 7,C 6,C 5) -0.05 -0.000004 0.01 -0.04
98. D(H 20,C 7,C 6,H 18) -0.01 -0.000001 -0.00 -0.01
99. D(H 20,C 7,C 6,C 5) 179.94 -0.000007 0.02 179.96
100. D(H 19,C 7,C 6,H 18) -180.00 0.000001 -0.01 -180.01
101. D(H 21,C 8,C 3,H 15) 165.99 -0.000008 0.34 166.33
102. D(H 21,C 8,C 3,C 4) 50.09 -0.000201 0.41 50.50
103. D(H 21,C 8,C 3,C 2) -78.32 -0.000003 0.33 -78.00
104. D(C 9,C 8,C 3,H 15) -71.28 0.000125 0.06 -71.22
105. D(C 9,C 8,C 3,C 4) 172.82 -0.000068 0.13 172.94
106. D(C 9,C 8,C 3,C 2) 44.41 0.000130 0.04 44.45
107. D(H 23,C 9,C 8,H 21) -71.80 0.000178 -0.44 -72.24
108. D(H 23,C 9,C 8,C 3) 165.67 -0.000050 -0.11 165.57
109. D(C 0,C 9,C 8,H 22) -136.85 0.000037 -0.38 -137.23
110. D(C 0,C 9,C 8,H 21) 108.41 0.000227 -0.52 107.89
111. D(C 0,C 9,C 8,C 3) -14.12 -0.000002 -0.19 -14.30
112. D(H 23,C 9,C 0,H 10) -1.56 -0.000046 0.07 -1.49
113. D(H 23,C 9,C 0,C 1) 178.23 0.000085 0.15 178.38
114. D(C 8,C 9,C 0,H 10) 178.22 -0.000097 0.15 178.37
115. D(C 8,C 9,C 0,C 1) -1.99 0.000035 0.23 -1.76
----------------------------------------------------------------------------
Geometry step timings:
Preparation and reading OPT file: 0.000 s ( 0.992 %)
Internal coordinates : 0.000 s ( 1.308 %)
B/P matrices and projection : 0.001 s (28.365 %)
Hessian update/contruction : 0.000 s ( 5.118 %)
Making the step : 0.001 s (16.370 %)
Converting the step to Cartesian: 0.000 s ( 1.623 %)
Storing new data : 0.000 s ( 0.406 %)
Checking convergence : 0.000 s ( 0.564 %)
Final printing : 0.002 s (45.231 %)
Total time : 0.004 s
Time for energy+gradient : 4.872 s
Time for complete geometry iter : 5.480 s
*************************************************************
* GEOMETRY OPTIMIZATION CYCLE 10 *
*************************************************************
---------------------------------
CARTESIAN COORDINATES (ANGSTROEM)
---------------------------------
C -3.199394 -0.044978 -0.259313
C -2.338980 1.076185 -0.781059
C -0.876525 0.953341 -0.329757
C -0.365534 -0.486511 -0.479450
C 1.099581 -0.681594 -0.205891
C 1.988615 0.255403 0.208208
C 3.393064 -0.020335 0.468678
C 4.295114 0.899810 0.881768
C -1.213570 -1.440473 0.396100
C -2.690757 -1.168793 0.285473
H -4.293936 0.074904 -0.331520
H -2.756910 2.052725 -0.451421
H -2.398833 1.102397 -1.894660
H -0.789836 1.256101 0.737090
H -0.240518 1.653512 -0.909660
H -0.546406 -0.794251 -1.538554
H 1.468895 -1.716090 -0.344570
H 1.656353 1.296886 0.364020
H 3.724359 -1.063368 0.311584
H 4.005254 1.950461 1.049957
H 5.347484 0.635166 1.064591
H -0.890761 -1.351525 1.460354
H -1.000752 -2.497127 0.120826
H -3.376007 -1.941848 0.673865
----------------------------
CARTESIAN COORDINATES (A.U.)
----------------------------
NO LB ZA FRAG MASS X Y Z
0 C 6.0000 0 12.011 -6.045978 -0.084997 -0.490031
1 C 6.0000 0 12.011 -4.420032 2.033695 -1.475988
2 C 6.0000 0 12.011 -1.656392 1.801554 -0.623150
3 C 6.0000 0 12.011 -0.690759 -0.919373 -0.906029
4 C 6.0000 0 12.011 2.077908 -1.288026 -0.389078
5 C 6.0000 0 12.011 3.757938 0.482642 0.393456
6 C 6.0000 0 12.011 6.411962 -0.038427 0.885672
7 C 6.0000 0 12.011 8.116588 1.700394 1.666301
8 C 6.0000 0 12.011 -2.293315 -2.722099 0.748520
9 C 6.0000 0 12.011 -5.084793 -2.208698 0.539466
10 H 1.0000 0 1.008 -8.114363 0.141547 -0.626482
11 H 1.0000 0 1.008 -5.209805 3.879088 -0.853063
12 H 1.0000 0 1.008 -4.533137 2.083228 -3.580389
13 H 1.0000 0 1.008 -1.492574 2.373686 1.392898
14 H 1.0000 0 1.008 -0.454513 3.124684 -1.719009
15 H 1.0000 0 1.008 -1.032557 -1.500917 -2.907446
16 H 1.0000 0 1.008 2.775809 -3.242941 -0.651143
17 H 1.0000 0 1.008 3.130054 2.450760 0.687898
18 H 1.0000 0 1.008 7.038019 -2.009473 0.588808
19 H 1.0000 0 1.008 7.568834 3.685837 1.984131
20 H 1.0000 0 1.008 10.105280 1.200290 2.011786
21 H 1.0000 0 1.008 -1.683295 -2.554011 2.759668
22 H 1.0000 0 1.008 -1.891147 -4.718886 0.228328
23 H 1.0000 0 1.008 -6.379729 -3.669561 1.273421
--------------------------------
INTERNAL COORDINATES (ANGSTROEM)
--------------------------------
C 0 0 0 0.000000000000 0.00000000 0.00000000
C 1 0 0 1.506498475728 0.00000000 0.00000000
C 2 1 0 1.535428514270 112.49813479 0.00000000
C 3 2 1 1.535153094321 111.31031592 44.56711865
C 4 3 2 1.503148222017 115.36720452 173.60077444
C 5 4 3 1.356400851497 127.21146886 3.04544831
C 6 5 4 1.454769024881 123.81351205 179.13788094
C 7 6 5 1.353145574735 124.70447798 179.98936975
C 4 3 2 1.547835363560 109.90932755 299.40193288
C 1 2 3 1.348503758042 123.00460509 346.41179388
H 1 2 3 1.103453020398 117.58124438 166.28207789
H 2 1 3 1.112185177230 109.64466792 237.32997312
H 2 1 3 1.115516410845 109.42537804 122.93135711
H 3 2 1 1.112357704348 109.53317826 284.16185240
H 3 2 1 1.109518534843 109.99097635 167.37448407
H 4 3 2 1.117640264545 107.26488689 54.35103202
H 5 4 3 1.107161395420 115.06193377 181.73970454
H 6 5 4 1.104247281963 119.82769736 359.05526205
H 7 6 5 1.105600420699 116.27377858 359.95935221
H 8 7 6 1.102802968375 121.27784757 359.96155592
H 8 7 6 1.100428650951 121.64817906 179.96220035
H 9 4 3 1.115685294092 109.38568781 282.00735920
H 9 4 3 1.112468211169 109.91447895 167.38801340
H 10 1 2 1.103644549683 119.45395659 178.38026232
---------------------------
INTERNAL COORDINATES (A.U.)
---------------------------
C 0 0 0 0.000000000000 0.00000000 0.00000000
C 1 0 0 2.846869540297 0.00000000 0.00000000
C 2 1 0 2.901539390183 112.49813479 0.00000000
C 3 2 1 2.901018921908 111.31031592 44.56711865
C 4 3 2 2.840538478303 115.36720452 173.60077444
C 5 4 3 2.563226137146 127.21146886 3.04544831
C 6 5 4 2.749115045136 123.81351205 179.13788094
C 7 6 5 2.557074555577 124.70447798 179.98936975
C 4 3 2 2.924984937526 109.90932755 299.40193288
C 1 2 3 2.548302793263 123.00460509 346.41179388
H 1 2 3 2.085224010200 117.58124438 166.28207789
H 2 1 3 2.101725395171 109.64466792 237.32997312
H 2 1 3 2.108020514393 109.42537804 122.93135711
H 3 2 1 2.102051424176 109.53317826 284.16185240
H 3 2 1 2.096686171363 109.99097635 167.37448407
H 4 3 2 2.112034016234 107.26488689 54.35103202
H 5 4 3 2.092231823394 115.06193377 181.73970454
H 6 5 4 2.086724947037 119.82769736 359.05526205
H 7 6 5 2.089282008669 116.27377858 359.95935221
H 8 7 6 2.083995589904 121.27784757 359.96155592
H 8 7 6 2.079508780219 121.64817906 179.96220035
H 9 4 3 2.108339657478 109.38568781 282.00735920
H 9 4 3 2.102260251803 109.91447895 167.38801340
H 10 1 2 2.085585948096 119.45395659 178.38026232
************************************************************
* 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 ... 24
Number of basis functions ... 210
Number of shells ... 102
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 ... 644
# of shells in Aux-J ... 220
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 = 102
=> 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 ... 5253
Shell pairs after pre-screening ... 4611
Total number of primitive shell pairs ... 18317
Primitive shell pairs kept ... 11516
la=0 lb=0: 1534 shell pairs
la=1 lb=0: 1739 shell pairs
la=1 lb=1: 515 shell pairs
la=2 lb=0: 497 shell pairs
la=2 lb=1: 282 shell pairs
la=2 lb=2: 44 shell pairs
Checking whether 4 symmetric matrices of dimension 210 fit in memory
:Max Core in MB = 4096.00
MB in use = 9.51
MB left = 4086.49
MB needed = 0.68
Data fit in memory = YES
Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.0 sec)
Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 485.076502644025 Eh
Diagonalization of the overlap matrix:
Smallest eigenvalue ... 6.831e-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 ... 104748
Total number of batches ... 1648
Average number of points per batch ... 63
Average number of grid points per atom ... 4364
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: 27.5 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: 12.4 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 -388.6304896896202763 0.00e+00 3.57e-04 2.41e-03 3.31e-04 0.1
*** Restarting incremental Fock matrix formation ***
2 -388.6305550085211280 -6.53e-05 1.53e-04 1.03e-03 3.39e-04 0.1
3 -388.6305616602602413 -6.65e-06 6.26e-05 4.10e-04 1.07e-04 0.1
4 -388.6305609220319184 7.38e-07 4.32e-05 4.17e-04 3.03e-04 0.1
5 -388.6305618869280352 -9.65e-07 3.35e-05 2.97e-04 9.03e-05 0.1
6 -388.6305616292294189 2.58e-07 2.35e-05 1.79e-04 1.09e-04 0.1
7 -388.6305619726196028 -3.43e-07 3.99e-06 4.05e-05 8.75e-06 0.1
8 -388.6305619693788458 3.24e-09 2.57e-06 3.10e-05 2.33e-05 0.1
**** Energy Check signals convergence ****
*****************************************************
* SUCCESS *
* SCF CONVERGED AFTER 8 CYCLES *
*****************************************************
**** ENERGY FILE WAS UPDATED (orca.en.tmp) ****
----------------
TOTAL SCF ENERGY
----------------
Total Energy : -388.63056197003607 Eh -10575.17522 eV
Components:
Nuclear Repulsion : 485.07650264402491 Eh 13199.60269 eV
Electronic Energy : -873.70706461406098 Eh -23774.77791 eV
One Electron Energy: -1484.32181188746199 Eh -40390.44991 eV
Two Electron Energy: 610.61474727340101 Eh 16615.67200 eV
Virial components:
Potential Energy : -772.53270625374216 Eh -21021.68366 eV
Kinetic Energy : 383.90214428370609 Eh 10446.50844 eV
Virial Ratio : 2.01231672642817
DFT components:
N(Alpha) : 37.000035400522 electrons
N(Beta) : 37.000035400522 electrons
N(Total) : 74.000070801044 electrons
E(X) : -56.321211937628 Eh
E(C) : -2.427272134604 Eh
E(XC) : -58.748484072232 Eh
---------------
SCF CONVERGENCE
---------------
Last Energy change ... -3.2408e-09 Tolerance : 1.0000e-08
Last MAX-Density change ... 3.1034e-05 Tolerance : 1.0000e-07
Last RMS-Density change ... 2.5670e-06 Tolerance : 5.0000e-09
Last DIIS Error ... 2.5074e-03 Tolerance : 5.0000e-07
Last Orbital Gradient ... 2.3301e-05 Tolerance : 1.0000e-05
Last Orbital Rotation ... 3.4276e-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: 13.5 MB
-------------------------------------------------------------------------------
DFT DISPERSION CORRECTION
DFTD4 V3.4.0
-------------------------------------------------------------------------------
------------------------- ----------------
Dispersion correction -0.023059347
------------------------- ----------------
------------------------- --------------------
FINAL SINGLE POINT ENERGY -388.653621316946
------------------------- --------------------
************************************************************
* 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 C : -0.000441778 0.000044606 -0.000021341
2 C : -0.000267700 0.000339259 -0.000169894
3 C : -0.000046343 0.000348799 -0.000068116
4 C : 0.000038377 -0.000114611 -0.000118678
5 C : 0.000260786 -0.000209870 -0.000100419
6 C : 0.000345140 0.000070293 0.000023091
7 C : 0.000322736 -0.000019319 0.000054624
8 C : 0.000301062 0.000134443 0.000098203
9 C : -0.000088666 -0.000388457 0.000161235
10 C : -0.000365673 -0.000278456 0.000136588
11 H : -0.000120891 0.000006504 -0.000004010
12 H : -0.000064570 0.000103386 -0.000019864
13 H : -0.000068264 0.000085135 -0.000077968
14 H : -0.000032455 0.000111304 0.000033791
15 H : -0.000009686 0.000127050 -0.000062982
16 H : 0.000030480 -0.000043994 -0.000075061
17 H : 0.000069196 -0.000079317 -0.000030955
18 H : 0.000088355 0.000045804 0.000019734
19 H : 0.000074496 -0.000009548 0.000012456
20 H : 0.000070003 0.000034280 0.000024223
21 H : 0.000056040 0.000015323 0.000016966
22 H : -0.000036891 -0.000103209 0.000100671
23 H : -0.000023271 -0.000139875 0.000025145
24 H : -0.000090483 -0.000079528 0.000042560
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 ... 0.0012831652
RMS gradient ... 0.0001512225
MAX gradient ... 0.0004417784
------------------
CARTESIAN GRADIENT
------------------
1 C : -0.000555701 0.000271223 0.000090631
2 C : 0.000019774 -0.000345830 -0.000741064
3 C : 0.000265215 0.000040172 0.000395805
4 C : -0.000146902 -0.000307358 0.000050118
5 C : 0.000060033 -0.000253781 0.000020004
6 C : 0.000020377 0.000525437 0.000014003
7 C : -0.000046528 -0.000523872 -0.000141406
8 C : -0.000185801 0.000163430 -0.000000653
9 C : 0.000140370 0.000136085 -0.000174242
10 C : 0.000252782 0.000005805 0.000051365
11 H : 0.000006298 -0.000067121 -0.000019847
12 H : 0.000070277 0.000024916 0.000199028
13 H : -0.000021920 0.000125820 0.000040649
14 H : 0.000044575 0.000114388 -0.000092671
15 H : -0.000124211 0.000129130 0.000026012
16 H : -0.000041918 0.000156956 -0.000022159
17 H : 0.000052929 -0.000090192 0.000040242
18 H : 0.000024992 0.000011224 0.000027303
19 H : 0.000091915 0.000017384 0.000020091
20 H : 0.000104028 0.000070434 0.000038997
21 H : 0.000063561 0.000006655 0.000015057
22 H : -0.000036424 -0.000151309 0.000005176
23 H : -0.000015596 -0.000024148 0.000121443
24 H : -0.000042125 -0.000035446 0.000036119
Difference to translation invariance:
: -0.0000000000 0.0000000000 -0.0000000000
Difference to rotation invariance:
: -0.0000768558 -0.0000525815 -0.0002779482
Norm of the Cartesian gradient ... 0.0015765107
RMS gradient ... 0.0001857936
MAX gradient ... 0.0007410636
-------
TIMINGS
-------
Total SCF gradient time .... 0.689 sec
Densities .... 0.001 sec ( 0.1%)
One electron gradient .... 0.043 sec ( 6.3%)
RI-J Coulomb gradient .... 0.146 sec ( 21.2%)
XC gradient .... 0.467 sec ( 67.8%)
Maximum memory used throughout the entire SCFGRAD-calculation: 32.1 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 .... 24
Number of internal coordinates .... 115
Current Energy .... -388.653621317 Eh
Current gradient norm .... 0.001576511 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 .... 0.999876460
Lowest eigenvalues of augmented Hessian:
-0.000007085 0.003652741 0.011349854 0.016153392 0.018620434
Length of the computed step .... 0.015720243
The final length of the internal step .... 0.015720243
Converting the step to Cartesian space:
Initial RMS(Int)= 0.0014659202
Transforming coordinates:
Iter 0: RMS(Cart)= 0.0042105212 RMS(Int)= 0.0014646317
done
Storing new coordinates .... done
The predicted energy change is .... -0.000003544
Previously predicted energy change .... -0.000023820
Actually observed energy change .... -0.000028072
Ratio of predicted to observed change .... 1.178525594
New trust radius .... 0.700000000
.--------------------.
----------------------|Geometry convergence|-------------------------
Item value Tolerance Converged
---------------------------------------------------------------------
Energy change -0.0000280725 0.0000050000 NO
RMS gradient 0.0000963566 0.0001000000 YES
MAX gradient 0.0002685597 0.0003000000 YES
RMS step 0.0014659202 0.0020000000 YES
MAX step 0.0062457550 0.0040000000 NO
-------------------------------------------------------------------------
........................................................
Max(Bonds) 0.0006 Max(Angles) 0.09
Max(Dihed) 0.36 Max(Improp) 0.00
---------------------------------------------------------------------
The optimization has not yet converged - more geometry cycles are needed
---------------------------------------------------------------------------
Redundant Internal Coordinates
(Angstroem and degrees)
Definition Value dE/dq Step New-Value
----------------------------------------------------------------------------
1. B(C 1,C 0) 1.5065 0.000128 -0.0001 1.5064
2. B(C 2,C 1) 1.5354 0.000269 -0.0003 1.5351
3. B(C 3,C 2) 1.5352 0.000177 -0.0000 1.5351
4. B(C 4,C 3) 1.5031 0.000193 -0.0003 1.5029
5. B(C 5,C 4) 1.3564 0.000235 -0.0001 1.3563
6. B(C 6,C 5) 1.4548 0.000061 -0.0002 1.4546
7. B(C 7,C 6) 1.3531 0.000172 -0.0001 1.3531
8. B(C 8,C 3) 1.5478 -0.000052 0.0006 1.5485
9. B(C 9,C 8) 1.5060 0.000094 0.0001 1.5062
10. B(C 9,C 0) 1.3485 0.000232 -0.0001 1.3484
11. B(H 10,C 0) 1.1035 -0.000013 0.0001 1.1035
12. B(H 11,C 1) 1.1122 0.000054 -0.0001 1.1121
13. B(H 12,C 1) 1.1155 -0.000038 0.0001 1.1156
14. B(H 13,C 2) 1.1124 -0.000053 0.0001 1.1124
15. B(H 14,C 2) 1.1095 -0.000005 -0.0000 1.1095
16. B(H 15,C 3) 1.1176 -0.000015 0.0000 1.1176
17. B(H 16,C 4) 1.1072 0.000096 0.0000 1.1072
18. B(H 17,C 5) 1.1042 0.000008 0.0001 1.1043
19. B(H 18,C 6) 1.1056 0.000006 0.0001 1.1057
20. B(H 19,C 7) 1.1028 0.000048 0.0000 1.1028
21. B(H 20,C 7) 1.1004 0.000061 -0.0001 1.1004
22. B(H 21,C 8) 1.1157 -0.000019 -0.0000 1.1157
23. B(H 22,C 8) 1.1125 -0.000008 -0.0001 1.1124
24. B(H 23,C 9) 1.1036 0.000065 -0.0000 1.1036
25. A(C 9,C 0,H 10) 119.41 0.000072 -0.02 119.40
26. A(C 1,C 0,H 10) 117.58 0.000185 -0.05 117.53
27. A(C 1,C 0,C 9) 123.00 -0.000257 0.07 123.08
28. A(C 0,C 1,C 2) 112.50 0.000095 -0.00 112.50
29. A(H 11,C 1,H 12) 104.78 0.000017 0.03 104.81
30. A(C 0,C 1,H 11) 109.64 -0.000077 0.04 109.68
31. A(C 0,C 1,H 12) 109.43 0.000065 -0.09 109.33
32. A(C 2,C 1,H 12) 110.27 0.000063 -0.06 110.21
33. A(C 2,C 1,H 11) 109.94 -0.000170 0.09 110.03
34. A(H 13,C 2,H 14) 106.55 -0.000119 0.06 106.61
35. A(C 3,C 2,H 14) 110.49 0.000233 -0.03 110.46
36. A(C 1,C 2,H 14) 109.99 -0.000160 0.06 110.05
37. A(C 1,C 2,C 3) 111.31 -0.000070 0.02 111.33
38. A(C 3,C 2,H 13) 108.84 0.000069 -0.07 108.77
39. A(C 1,C 2,H 13) 109.53 0.000047 -0.04 109.49
40. A(C 2,C 3,C 4) 115.37 -0.000006 0.01 115.37
41. A(C 2,C 3,H 15) 107.26 -0.000088 0.04 107.31
42. A(C 8,C 3,H 15) 106.12 0.000049 -0.00 106.12
43. A(C 4,C 3,C 8) 110.55 0.000055 -0.05 110.51
44. A(C 2,C 3,C 8) 109.91 -0.000022 0.02 109.93
45. A(C 4,C 3,H 15) 107.13 0.000013 -0.02 107.11
46. A(C 5,C 4,H 16) 117.71 0.000003 -0.00 117.71
47. A(C 3,C 4,H 16) 115.06 0.000074 -0.03 115.03
48. A(C 3,C 4,C 5) 127.21 -0.000077 0.03 127.24
49. A(C 6,C 5,H 17) 116.36 0.000052 -0.02 116.34
50. A(C 4,C 5,H 17) 119.83 0.000121 -0.03 119.80
51. A(C 4,C 5,C 6) 123.81 -0.000173 0.05 123.86
52. A(C 5,C 6,H 18) 116.27 0.000227 -0.06 116.21
53. A(C 5,C 6,C 7) 124.70 -0.000253 0.06 124.77
54. A(C 7,C 6,H 18) 119.02 0.000026 0.00 119.02
55. A(H 19,C 7,H 20) 117.07 -0.000103 0.05 117.12
56. A(C 6,C 7,H 20) 121.65 -0.000050 0.01 121.66
57. A(C 6,C 7,H 19) 121.28 0.000153 -0.06 121.22
58. A(H 21,C 8,H 22) 104.86 -0.000129 0.07 104.93
59. A(C 3,C 8,C 9) 112.62 0.000023 0.01 112.63
60. A(C 9,C 8,H 22) 109.93 -0.000007 0.00 109.93
61. A(C 3,C 8,H 22) 109.91 0.000084 -0.00 109.91
62. A(C 9,C 8,H 21) 109.85 -0.000027 -0.02 109.83
63. A(C 3,C 8,H 21) 109.39 0.000045 -0.06 109.32
64. A(C 0,C 9,C 8) 123.37 0.000162 -0.03 123.33
65. A(C 8,C 9,H 23) 117.18 -0.000080 0.03 117.21
66. A(C 0,C 9,H 23) 119.45 -0.000082 0.00 119.46
67. D(H 11,C 1,C 0,C 9) -136.26 0.000078 -0.15 -136.41
68. D(H 12,C 1,C 0,C 9) 109.34 0.000064 -0.15 109.19
69. D(C 2,C 1,C 0,C 9) -13.59 -0.000130 -0.03 -13.62
70. D(H 11,C 1,C 0,H 10) 43.61 0.000128 -0.17 43.44
71. D(C 2,C 1,C 0,H 10) 166.28 -0.000080 -0.05 166.23
72. D(C 3,C 2,C 1,H 11) 167.07 -0.000010 0.07 167.14
73. D(H 13,C 2,C 1,H 12) 161.70 -0.000123 0.22 161.92
74. D(H 13,C 2,C 1,C 0) -75.84 0.000073 0.07 -75.77
75. D(C 3,C 2,C 1,H 12) -77.89 -0.000051 0.12 -77.77
76. D(C 3,C 2,C 1,C 0) 44.57 0.000146 -0.03 44.54
77. D(H 13,C 2,C 1,H 11) 46.67 -0.000083 0.17 46.83
78. D(C 4,C 3,C 2,H 14) 51.08 -0.000004 -0.01 51.08
79. D(C 8,C 3,C 2,C 1) -60.60 -0.000044 0.03 -60.57
80. D(C 4,C 3,C 2,C 1) 173.60 -0.000094 0.07 173.67
81. D(C 4,C 3,C 2,H 13) -65.58 -0.000034 -0.01 -65.60
82. D(C 8,C 3,C 2,H 14) 176.88 0.000046 -0.04 176.84
83. D(C 8,C 3,C 2,H 13) 60.22 0.000017 -0.05 60.16
84. D(H 16,C 4,C 3,C 8) 56.27 -0.000027 0.26 56.53
85. D(H 16,C 4,C 3,C 2) -178.26 -0.000016 0.26 -178.00
86. D(C 5,C 4,C 3,H 15) 122.37 -0.000129 0.36 122.73
87. D(C 5,C 4,C 3,C 8) -122.42 -0.000035 0.32 -122.11
88. D(C 5,C 4,C 3,C 2) 3.05 -0.000023 0.32 3.36
89. D(H 17,C 5,C 4,H 16) -179.61 0.000019 0.00 -179.61
90. D(H 17,C 5,C 4,C 3) -0.94 0.000027 -0.05 -1.00
91. D(C 6,C 5,C 4,H 16) 0.47 0.000019 -0.00 0.47
92. D(C 6,C 5,C 4,C 3) 179.14 0.000028 -0.06 179.08
93. D(H 18,C 6,C 5,H 17) -179.96 0.000007 -0.03 -179.99
94. D(H 18,C 6,C 5,C 4) -0.04 0.000006 -0.02 -0.07
95. D(C 7,C 6,C 5,H 17) 0.07 0.000005 -0.03 0.04
96. D(C 7,C 6,C 5,C 4) 179.99 0.000004 -0.02 179.97
97. D(H 19,C 7,C 6,C 5) -0.04 0.000002 -0.00 -0.04
98. D(H 20,C 7,C 6,H 18) -0.01 0.000001 -0.00 -0.01
99. D(H 20,C 7,C 6,C 5) 179.96 0.000003 -0.00 179.96
100. D(H 19,C 7,C 6,H 18) 179.99 -0.000001 0.00 179.99
101. D(H 21,C 8,C 3,H 15) 166.33 0.000056 -0.01 166.32
102. D(H 21,C 8,C 3,C 4) 50.50 -0.000015 0.04 50.55
103. D(H 21,C 8,C 3,C 2) -77.99 -0.000031 0.05 -77.94
104. D(C 9,C 8,C 3,H 15) -71.22 0.000069 -0.07 -71.29
105. D(C 9,C 8,C 3,C 4) 172.95 -0.000001 -0.02 172.93
106. D(C 9,C 8,C 3,C 2) 44.45 -0.000018 -0.01 44.45
107. D(H 23,C 9,C 8,H 21) -72.24 0.000067 -0.08 -72.32
108. D(H 23,C 9,C 8,C 3) 165.58 0.000012 0.00 165.58
109. D(C 0,C 9,C 8,H 22) -137.22 -0.000068 -0.06 -137.28
110. D(C 0,C 9,C 8,H 21) 107.89 0.000106 -0.13 107.76
111. D(C 0,C 9,C 8,C 3) -14.30 0.000052 -0.05 -14.34
112. D(H 23,C 9,C 0,H 10) -1.49 0.000001 0.04 -1.45
113. D(H 23,C 9,C 0,C 1) 178.38 0.000052 0.02 178.40
114. D(C 8,C 9,C 0,H 10) 178.38 -0.000040 0.09 178.47
115. D(C 8,C 9,C 0,C 1) -1.75 0.000012 0.07 -1.69
----------------------------------------------------------------------------
Geometry step timings:
Preparation and reading OPT file: 0.000 s ( 0.391 %)
Internal coordinates : 0.000 s ( 0.474 %)
B/P matrices and projection : 0.001 s (17.693 %)
Hessian update/contruction : 0.000 s ( 4.923 %)
Making the step : 0.001 s (14.233 %)
Converting the step to Cartesian: 0.000 s ( 1.318 %)
Storing new data : 0.000 s ( 0.433 %)
Checking convergence : 0.000 s ( 0.433 %)
Final printing : 0.003 s (60.103 %)
Total time : 0.005 s
Time for energy+gradient : 4.716 s
Time for complete geometry iter : 5.324 s
*************************************************************
* GEOMETRY OPTIMIZATION CYCLE 11 *
*************************************************************
---------------------------------
CARTESIAN COORDINATES (ANGSTROEM)
---------------------------------
C -3.198561 -0.044824 -0.256808
C -2.339746 1.076097 -0.781468
C -0.876658 0.953961 -0.333166
C -0.365509 -0.485922 -0.481762
C 1.099586 -0.680606 -0.209330
C 1.988156 0.254991 0.208607
C 3.392595 -0.020166 0.468892
C 4.294511 0.898486 0.885381
C -1.212147 -1.439684 0.396429
C -2.689729 -1.168545 0.287709
H -4.293250 0.075784 -0.326474
H -2.758106 2.053088 -0.454147
H -2.401096 1.098422 -1.895187
H -0.788904 1.256651 0.733704
H -0.240963 1.653197 -0.914446
H -0.546978 -0.795661 -1.540187
H 1.469265 -1.714488 -0.351747
H 1.654974 1.295717 0.368096
H 3.723873 -1.062769 0.308337
H 4.003613 1.948339 1.056766
H 5.346770 0.633333 1.067682
H -0.887702 -1.347921 1.459929
H -0.999351 -2.496494 0.122069
H -3.374641 -1.940986 0.677778
----------------------------
CARTESIAN COORDINATES (A.U.)
----------------------------
NO LB ZA FRAG MASS X Y Z
0 C 6.0000 0 12.011 -6.044404 -0.084705 -0.485296
1 C 6.0000 0 12.011 -4.421480 2.033529 -1.476761
2 C 6.0000 0 12.011 -1.656643 1.802725 -0.629592
3 C 6.0000 0 12.011 -0.690712 -0.918260 -0.910398
4 C 6.0000 0 12.011 2.077917 -1.286159 -0.395577
5 C 6.0000 0 12.011 3.757070 0.481864 0.394210
6 C 6.0000 0 12.011 6.411075 -0.038109 0.886077
7 C 6.0000 0 12.011 8.115450 1.697893 1.673128
8 C 6.0000 0 12.011 -2.290626 -2.720608 0.749142
9 C 6.0000 0 12.011 -5.082850 -2.208230 0.543691
10 H 1.0000 0 1.008 -8.113067 0.143211 -0.616947
11 H 1.0000 0 1.008 -5.212065 3.879774 -0.858214
12 H 1.0000 0 1.008 -4.537415 2.075716 -3.581384
13 H 1.0000 0 1.008 -1.490812 2.374727 1.386499
14 H 1.0000 0 1.008 -0.455355 3.124089 -1.728053
15 H 1.0000 0 1.008 -1.033639 -1.503582 -2.910532
16 H 1.0000 0 1.008 2.776508 -3.239913 -0.664705
17 H 1.0000 0 1.008 3.127447 2.448551 0.695601
18 H 1.0000 0 1.008 7.037101 -2.008342 0.582673
19 H 1.0000 0 1.008 7.565732 3.681826 1.996999
20 H 1.0000 0 1.008 10.103931 1.196825 2.017627
21 H 1.0000 0 1.008 -1.677514 -2.547202 2.758865
22 H 1.0000 0 1.008 -1.888499 -4.717690 0.230676
23 H 1.0000 0 1.008 -6.377148 -3.667933 1.280814
--------------------------------
INTERNAL COORDINATES (ANGSTROEM)
--------------------------------
C 0 0 0 0.000000000000 0.00000000 0.00000000
C 1 0 0 1.506418012278 0.00000000 0.00000000
C 2 1 0 1.535096607012 112.48541033 0.00000000
C 3 2 1 1.535127641634 111.32805414 44.53813894
C 4 3 2 1.502872073914 115.37593406 173.67356964
C 5 4 3 1.356307347460 127.24109527 3.35811637
C 6 5 4 1.454616489769 123.86182549 179.08095631
C 7 6 5 1.353084940673 124.76555014 179.96807790
C 4 3 2 1.548443064969 109.92436424 299.43899687
C 1 2 3 1.348390826431 123.06741663 346.38870471
H 1 2 3 1.103514451853 117.53116244 166.23780788
H 2 1 3 1.112058596855 109.67795598 237.20112267
H 2 1 3 1.115630247170 109.34320073 122.79558464
H 3 2 1 1.112444652205 109.48779704 284.23335867
H 3 2 1 1.109470285768 110.05643829 167.36698324
H 4 3 2 1.117646565547 107.31026247 54.41687579
H 5 4 3 1.107184560192 115.03334544 181.99832236
H 6 5 4 1.104335982783 119.79666211 359.00220043
H 7 6 5 1.105686690652 116.21010731 359.93484781
H 8 7 6 1.102807373064 121.22102729 359.95903121
H 8 7 6 1.100358717983 121.65604240 179.95837118
H 9 4 3 1.115668890722 109.32702427 282.06076655
H 9 4 3 1.112386603546 109.91948955 167.38580611
H 10 1 2 1.103596464858 119.46180927 178.39816176
---------------------------
INTERNAL COORDINATES (A.U.)
---------------------------
C 0 0 0 0.000000000000 0.00000000 0.00000000
C 1 0 0 2.846717486411 0.00000000 0.00000000
C 2 1 0 2.900912176365 112.48541033 0.00000000
C 3 2 1 2.900970823301 111.32805414 44.53813894
C 4 3 2 2.840016634016 115.37593406 173.67356964
C 5 4 3 2.563049440124 127.24109527 3.35811637
C 6 5 4 2.748826795550 123.86182549 179.08095631
C 7 6 5 2.556959973805 124.76555014 179.96807790
C 4 3 2 2.926133326762 109.92436424 299.43899687
C 1 2 3 2.548089383447 123.06741663 346.38870471
H 1 2 3 2.085340098826 117.53116244 166.23780788
H 2 1 3 2.101486192930 109.67795598 237.20112267
H 2 1 3 2.108235633869 109.34320073 122.79558464
H 3 2 1 2.102215731812 109.48779704 284.23335867
H 3 2 1 2.096594993825 110.05643829 167.36698324
H 4 3 2 2.112045923402 107.31026247 54.41687579
H 5 4 3 2.092275598470 115.03334544 181.99832236
H 6 5 4 2.086892567294 119.79666211 359.00220043
H 7 6 5 2.089445035254 116.21010731 359.93484781
H 8 7 6 2.084003913560 121.22102729 359.95903121
H 8 7 6 2.079376626060 121.65604240 179.95837118
H 9 4 3 2.108308659601 109.32702427 282.06076655
H 9 4 3 2.102106035744 109.91948955 167.38580611
H 10 1 2 2.085495080944 119.46180927 178.39816176
************************************************************
* 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 ... 24
Number of basis functions ... 210
Number of shells ... 102
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 ... 644
# of shells in Aux-J ... 220
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 = 102
=> 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 ... 5253
Shell pairs after pre-screening ... 4612
Total number of primitive shell pairs ... 18317
Primitive shell pairs kept ... 11517
la=0 lb=0: 1534 shell pairs
la=1 lb=0: 1740 shell pairs
la=1 lb=1: 515 shell pairs
la=2 lb=0: 497 shell pairs
la=2 lb=1: 282 shell pairs
la=2 lb=2: 44 shell pairs
Checking whether 4 symmetric matrices of dimension 210 fit in memory
:Max Core in MB = 4096.00
MB in use = 9.51
MB left = 4086.49
MB needed = 0.68
Data fit in memory = YES
Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.0 sec)
Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 485.091696343616 Eh
Diagonalization of the overlap matrix:
Smallest eigenvalue ... 6.835e-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 ... 104746
Total number of batches ... 1648
Average number of points per batch ... 63
Average number of grid points per atom ... 4364
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: 27.5 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: 12.4 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 -388.6305464087199653 0.00e+00 1.67e-04 1.07e-03 1.46e-04 0.1
*** Restarting incremental Fock matrix formation ***
2 -388.6305638382455072 -1.74e-05 7.64e-05 4.78e-04 1.48e-04 0.1
3 -388.6305655903257730 -1.75e-06 1.42e-05 1.35e-04 2.33e-05 0.1
4 -388.6305655544373394 3.59e-08 9.34e-06 1.24e-04 7.27e-05 0.1
5 -388.6305656060620777 -5.16e-08 8.15e-06 8.50e-05 2.46e-05 0.1
6 -388.6305655913619148 1.47e-08 5.02e-06 5.20e-05 2.54e-05 0.1
7 -388.6305656115537204 -2.02e-08 2.21e-06 2.59e-05 6.17e-06 0.1
8 -388.6305656106861761 8.68e-10 1.45e-06 1.84e-05 1.53e-05 0.1
**** Energy Check signals convergence ****
*****************************************************
* SUCCESS *
* SCF CONVERGED AFTER 8 CYCLES *
*****************************************************
**** ENERGY FILE WAS UPDATED (orca.en.tmp) ****
----------------
TOTAL SCF ENERGY
----------------
Total Energy : -388.63056561191274 Eh -10575.17532 eV
Components:
Nuclear Repulsion : 485.09169634361569 Eh 13200.01613 eV
Electronic Energy : -873.72226195552844 Eh -23775.19146 eV
One Electron Energy: -1484.35156055349853 Eh -40391.25941 eV
Two Electron Energy: 610.62929859797009 Eh 16616.06796 eV
Virial components:
Potential Energy : -772.53348845439734 Eh -21021.70494 eV
Kinetic Energy : 383.90292284248460 Eh 10446.52962 eV
Virial Ratio : 2.01231468292667
DFT components:
N(Alpha) : 37.000036370072 electrons
N(Beta) : 37.000036370072 electrons
N(Total) : 74.000072740143 electrons
E(X) : -56.321389483146 Eh
E(C) : -2.427279955050 Eh
E(XC) : -58.748669438196 Eh
---------------
SCF CONVERGENCE
---------------
Last Energy change ... -8.6754e-10 Tolerance : 1.0000e-08
Last MAX-Density change ... 1.8437e-05 Tolerance : 1.0000e-07
Last RMS-Density change ... 1.4543e-06 Tolerance : 5.0000e-09
Last DIIS Error ... 1.3116e-03 Tolerance : 5.0000e-07
Last Orbital Gradient ... 1.5312e-05 Tolerance : 1.0000e-05
Last Orbital Rotation ... 2.1156e-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: 13.6 MB
-------------------------------------------------------------------------------
DFT DISPERSION CORRECTION
DFTD4 V3.4.0
-------------------------------------------------------------------------------
------------------------- ----------------
Dispersion correction -0.023060594
------------------------- ----------------
------------------------- --------------------
FINAL SINGLE POINT ENERGY -388.653626206054
------------------------- --------------------
************************************************************
* 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 C : -0.000441780 0.000044588 -0.000020620
2 C : -0.000268045 0.000339072 -0.000170030
3 C : -0.000046369 0.000348838 -0.000068932
4 C : 0.000038346 -0.000114501 -0.000119200
5 C : 0.000260870 -0.000209605 -0.000101409
6 C : 0.000345375 0.000070345 0.000023313
7 C : 0.000322852 -0.000019194 0.000054705
8 C : 0.000300938 0.000134229 0.000098778
9 C : -0.000088601 -0.000388354 0.000161518
10 C : -0.000365642 -0.000278512 0.000137445
11 H : -0.000120883 0.000006530 -0.000003759
12 H : -0.000064601 0.000103357 -0.000019921
13 H : -0.000068366 0.000085005 -0.000077863
14 H : -0.000032517 0.000111278 0.000033336
15 H : -0.000009655 0.000127023 -0.000063301
16 H : 0.000030563 -0.000044043 -0.000075230
17 H : 0.000069223 -0.000079273 -0.000031356
18 H : 0.000088412 0.000045863 0.000019904
19 H : 0.000074523 -0.000009521 0.000012453
20 H : 0.000069977 0.000034213 0.000024364
21 H : 0.000056010 0.000015289 0.000017037
22 H : -0.000036939 -0.000103200 0.000100715
23 H : -0.000023275 -0.000139924 0.000025291
24 H : -0.000090416 -0.000079503 0.000042761
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 ... 0.0012835595
RMS gradient ... 0.0001512689
MAX gradient ... 0.0004417797
------------------
CARTESIAN GRADIENT
------------------
1 C : -0.000221774 0.000143364 0.000034266
2 C : -0.000022980 -0.000072481 -0.000385684
3 C : 0.000183995 0.000118058 0.000079571
4 C : 0.000061506 -0.000102658 0.000063031
5 C : -0.000089801 -0.000062016 0.000000907
6 C : 0.000104845 0.000145089 -0.000033329
7 C : -0.000098253 -0.000150215 -0.000061955
8 C : -0.000007067 0.000073354 0.000016507
9 C : 0.000138159 -0.000091914 -0.000053932
10 C : 0.000024674 -0.000068905 0.000048488
11 H : -0.000007668 -0.000022225 0.000003130
12 H : 0.000030498 -0.000010533 0.000146557
13 H : 0.000013416 0.000020014 0.000000052
14 H : -0.000020759 0.000016686 -0.000024059
15 H : -0.000095813 0.000062218 0.000004629
16 H : 0.000008594 0.000108113 -0.000033521
17 H : 0.000029601 -0.000096053 0.000024050
18 H : 0.000019120 0.000032186 0.000036903
19 H : 0.000039888 -0.000020935 0.000003657
20 H : 0.000018393 0.000047259 0.000014040
21 H : 0.000037344 -0.000008750 0.000005640
22 H : -0.000030121 -0.000043868 0.000004321
23 H : -0.000065873 -0.000003949 0.000077703
24 H : -0.000049924 -0.000011840 0.000029027
Difference to translation invariance:
: -0.0000000000 -0.0000000000 0.0000000000
Difference to rotation invariance:
: -0.0000797569 -0.0000506836 -0.0002816997
Norm of the Cartesian gradient ... 0.0007143016
RMS gradient ... 0.0000841813
MAX gradient ... 0.0003856838
-------
TIMINGS
-------
Total SCF gradient time .... 0.762 sec
Densities .... 0.000 sec ( 0.1%)
One electron gradient .... 0.036 sec ( 4.7%)
RI-J Coulomb gradient .... 0.165 sec ( 21.7%)
XC gradient .... 0.524 sec ( 68.8%)
Maximum memory used throughout the entire SCFGRAD-calculation: 32.1 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 .... 24
Number of internal coordinates .... 115
Current Energy .... -388.653626206 Eh
Current gradient norm .... 0.000714302 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 .... 0.999905418
Lowest eigenvalues of augmented Hessian:
-0.000003130 0.003675321 0.008730888 0.016156347 0.019051786
Length of the computed step .... 0.013754648
The final length of the internal step .... 0.013754648
Converting the step to Cartesian space:
Initial RMS(Int)= 0.0012826275
Transforming coordinates:
Iter 0: RMS(Cart)= 0.0037096540 RMS(Int)= 0.5858915742
done
Storing new coordinates .... done
The predicted energy change is .... -0.000001565
Previously predicted energy change .... -0.000003544
Actually observed energy change .... -0.000004889
Ratio of predicted to observed change .... 1.379707997
New trust radius .... 0.700000000
.--------------------.
----------------------|Geometry convergence|-------------------------
Item value Tolerance Converged
---------------------------------------------------------------------
Energy change -0.0000048891 0.0000050000 YES
RMS gradient 0.0000541767 0.0001000000 YES
MAX gradient 0.0001594708 0.0003000000 YES
RMS step 0.0012826275 0.0020000000 YES
MAX step 0.0063863628 0.0040000000 NO
-------------------------------------------------------------------------
........................................................
Max(Bonds) 0.0004 Max(Angles) 0.08
Max(Dihed) 0.37 Max(Improp) 0.00
---------------------------------------------------------------------
The optimization has not yet converged - more geometry cycles are needed
---------------------------------------------------------------------------
Redundant Internal Coordinates
(Angstroem and degrees)
Definition Value dE/dq Step New-Value
----------------------------------------------------------------------------
1. B(C 1,C 0) 1.5064 0.000089 -0.0002 1.5063
2. B(C 2,C 1) 1.5351 0.000130 -0.0004 1.5347
3. B(C 3,C 2) 1.5351 0.000149 -0.0002 1.5349
4. B(C 4,C 3) 1.5029 0.000055 -0.0001 1.5027
5. B(C 5,C 4) 1.3563 0.000159 -0.0001 1.3562
6. B(C 6,C 5) 1.4546 -0.000006 -0.0000 1.4546
7. B(C 7,C 6) 1.3531 0.000124 -0.0001 1.3530
8. B(C 8,C 3) 1.5484 0.000148 0.0001 1.5485
9. B(C 9,C 8) 1.5062 0.000132 -0.0001 1.5061
10. B(C 9,C 0) 1.3484 0.000148 -0.0001 1.3483
11. B(H 10,C 0) 1.1035 0.000005 0.0000 1.1035
12. B(H 11,C 1) 1.1121 0.000022 -0.0001 1.1120
13. B(H 12,C 1) 1.1156 -0.000002 0.0001 1.1157
14. B(H 13,C 2) 1.1124 -0.000019 0.0001 1.1125
15. B(H 14,C 2) 1.1095 -0.000019 0.0000 1.1095
16. B(H 15,C 3) 1.1176 0.000001 -0.0000 1.1176
17. B(H 16,C 4) 1.1072 0.000096 -0.0001 1.1071
18. B(H 17,C 5) 1.1043 0.000031 0.0000 1.1043
19. B(H 18,C 6) 1.1057 0.000029 0.0000 1.1057
20. B(H 19,C 7) 1.1028 0.000045 -0.0000 1.1028
21. B(H 20,C 7) 1.1004 0.000038 -0.0001 1.1003
22. B(H 21,C 8) 1.1157 -0.000009 -0.0000 1.1157
23. B(H 22,C 8) 1.1124 -0.000026 0.0000 1.1124
24. B(H 23,C 9) 1.1036 0.000050 -0.0001 1.1035
25. A(C 9,C 0,H 10) 119.40 0.000007 -0.01 119.39
26. A(C 1,C 0,H 10) 117.53 0.000060 -0.03 117.50
27. A(C 1,C 0,C 9) 123.07 -0.000068 0.04 123.11
28. A(C 0,C 1,C 2) 112.49 0.000052 -0.00 112.48
29. A(H 11,C 1,H 12) 104.81 0.000050 -0.03 104.78
30. A(C 0,C 1,H 11) 109.68 -0.000064 0.04 109.72
31. A(C 0,C 1,H 12) 109.34 0.000034 -0.06 109.28
32. A(C 2,C 1,H 12) 110.21 0.000010 -0.04 110.18
33. A(C 2,C 1,H 11) 110.03 -0.000083 0.08 110.11
34. A(H 13,C 2,H 14) 106.61 -0.000041 0.02 106.62
35. A(C 3,C 2,H 14) 110.47 0.000150 -0.05 110.42
36. A(C 1,C 2,H 14) 110.06 -0.000095 0.06 110.11
37. A(C 1,C 2,C 3) 111.33 -0.000020 0.02 111.35
38. A(C 3,C 2,H 13) 108.77 0.000020 -0.04 108.73
39. A(C 1,C 2,H 13) 109.49 -0.000015 -0.01 109.48
40. A(C 2,C 3,C 4) 115.38 0.000042 -0.01 115.37
41. A(C 2,C 3,H 15) 107.31 -0.000075 0.06 107.37
42. A(C 8,C 3,H 15) 106.12 0.000065 -0.02 106.10
43. A(C 4,C 3,C 8) 110.51 0.000013 -0.03 110.48
44. A(C 2,C 3,C 8) 109.92 -0.000015 0.00 109.93
45. A(C 4,C 3,H 15) 107.10 -0.000030 0.00 107.10
46. A(C 5,C 4,H 16) 117.71 -0.000021 0.00 117.71
47. A(C 3,C 4,H 16) 115.03 -0.000006 -0.01 115.02
48. A(C 3,C 4,C 5) 127.24 0.000027 0.01 127.25
49. A(C 6,C 5,H 17) 116.34 -0.000025 -0.00 116.34
50. A(C 4,C 5,H 17) 119.80 0.000049 -0.02 119.78
51. A(C 4,C 5,C 6) 123.86 -0.000024 0.02 123.88
52. A(C 5,C 6,H 18) 116.21 0.000071 -0.04 116.17
53. A(C 5,C 6,C 7) 124.77 -0.000072 0.04 124.81
54. A(C 7,C 6,H 18) 119.02 0.000001 0.00 119.02
55. A(H 19,C 7,H 20) 117.12 -0.000024 0.02 117.14
56. A(C 6,C 7,H 20) 121.66 -0.000017 0.01 121.66
57. A(C 6,C 7,H 19) 121.22 0.000040 -0.03 121.19
58. A(H 21,C 8,H 22) 104.93 -0.000037 0.04 104.97
59. A(C 3,C 8,C 9) 112.62 0.000011 -0.01 112.61
60. A(C 9,C 8,H 22) 109.93 -0.000066 0.02 109.95
61. A(C 3,C 8,H 22) 109.92 0.000101 -0.03 109.89
62. A(C 9,C 8,H 21) 109.83 -0.000024 0.01 109.84
63. A(C 3,C 8,H 21) 109.33 0.000011 -0.03 109.30
64. A(C 0,C 9,C 8) 123.32 0.000035 -0.02 123.30
65. A(C 8,C 9,H 23) 117.21 0.000005 0.01 117.23
66. A(C 0,C 9,H 23) 119.46 -0.000040 0.01 119.47
67. D(H 11,C 1,C 0,C 9) -136.41 0.000056 -0.08 -136.49
68. D(H 12,C 1,C 0,C 9) 109.18 0.000012 -0.04 109.15
69. D(C 2,C 1,C 0,C 9) -13.61 -0.000061 0.05 -13.56
70. D(H 11,C 1,C 0,H 10) 43.44 0.000066 -0.08 43.36
71. D(C 2,C 1,C 0,H 10) 166.24 -0.000050 0.05 166.28
72. D(C 3,C 2,C 1,H 11) 167.14 -0.000043 0.04 167.18
73. D(H 13,C 2,C 1,H 12) 161.93 -0.000026 0.07 162.00
74. D(H 13,C 2,C 1,C 0) -75.77 0.000061 -0.03 -75.79
75. D(C 3,C 2,C 1,H 12) -77.77 -0.000024 0.04 -77.73
76. D(C 3,C 2,C 1,C 0) 44.54 0.000063 -0.06 44.47
77. D(H 13,C 2,C 1,H 11) 46.83 -0.000045 0.08 46.91
78. D(C 4,C 3,C 2,H 14) 51.08 0.000004 -0.00 51.08
79. D(C 8,C 3,C 2,C 1) -60.56 0.000012 -0.00 -60.56
80. D(C 4,C 3,C 2,C 1) 173.67 -0.000026 0.05 173.72
81. D(C 4,C 3,C 2,H 13) -65.60 -0.000043 0.03 -65.57
82. D(C 8,C 3,C 2,H 14) 176.85 0.000042 -0.05 176.79
83. D(C 8,C 3,C 2,H 13) 60.17 -0.000006 -0.02 60.15
84. D(H 16,C 4,C 3,C 8) 56.54 -0.000025 0.26 56.80
85. D(H 16,C 4,C 3,C 2) -178.00 -0.000002 0.23 -177.77
86. D(C 5,C 4,C 3,H 15) 122.73 -0.000095 0.37 123.10
87. D(C 5,C 4,C 3,C 8) -122.10 -0.000028 0.33 -121.78
88. D(C 5,C 4,C 3,C 2) 3.36 -0.000004 0.30 3.65
89. D(H 17,C 5,C 4,H 16) -179.61 0.000021 -0.02 -179.62
90. D(H 17,C 5,C 4,C 3) -1.00 0.000024 -0.08 -1.08
91. D(C 6,C 5,C 4,H 16) 0.47 0.000016 -0.01 0.47
92. D(C 6,C 5,C 4,C 3) 179.08 0.000019 -0.07 179.01
93. D(H 18,C 6,C 5,H 17) -179.99 0.000001 -0.01 -180.00
94. D(H 18,C 6,C 5,C 4) -0.07 0.000005 -0.02 -0.09
95. D(C 7,C 6,C 5,H 17) 0.04 -0.000002 -0.00 0.04
96. D(C 7,C 6,C 5,C 4) 179.97 0.000003 -0.02 179.95
97. D(H 19,C 7,C 6,C 5) -0.04 0.000002 -0.01 -0.05
98. D(H 20,C 7,C 6,H 18) -0.01 0.000000 0.00 -0.01
99. D(H 20,C 7,C 6,C 5) 179.96 0.000003 -0.01 179.95
100. D(H 19,C 7,C 6,H 18) 179.99 -0.000001 0.00 180.00
101. D(H 21,C 8,C 3,H 15) 166.33 0.000031 0.02 166.35
102. D(H 21,C 8,C 3,C 4) 50.55 0.000024 0.04 50.59
103. D(H 21,C 8,C 3,C 2) -77.94 -0.000028 0.08 -77.86
104. D(C 9,C 8,C 3,H 15) -71.29 0.000017 0.00 -71.28
105. D(C 9,C 8,C 3,C 4) 172.93 0.000009 0.03 172.96
106. D(C 9,C 8,C 3,C 2) 44.45 -0.000043 0.07 44.51
107. D(H 23,C 9,C 8,H 21) -72.32 0.000032 -0.11 -72.44
108. D(H 23,C 9,C 8,C 3) 165.58 0.000027 -0.08 165.50
109. D(C 0,C 9,C 8,H 22) -137.27 -0.000050 -0.06 -137.34
110. D(C 0,C 9,C 8,H 21) 107.76 0.000045 -0.13 107.63
111. D(C 0,C 9,C 8,C 3) -14.34 0.000040 -0.09 -14.43
112. D(H 23,C 9,C 0,H 10) -1.45 0.000008 0.02 -1.42
113. D(H 23,C 9,C 0,C 1) 178.40 0.000018 0.02 178.42
114. D(C 8,C 9,C 0,H 10) 178.47 -0.000005 0.04 178.51
115. D(C 8,C 9,C 0,C 1) -1.68 0.000005 0.04 -1.65
----------------------------------------------------------------------------
Geometry step timings:
Preparation and reading OPT file: 0.000 s ( 0.392 %)
Internal coordinates : 0.000 s ( 0.454 %)
B/P matrices and projection : 0.001 s (20.491 %)
Hessian update/contruction : 0.000 s ( 5.380 %)
Making the step : 0.001 s (16.265 %)
Converting the step to Cartesian: 0.000 s ( 1.443 %)
Storing new data : 0.000 s ( 0.454 %)
Checking convergence : 0.000 s ( 0.577 %)
Final printing : 0.003 s (54.525 %)
Total time : 0.005 s
Time for energy+gradient : 4.955 s
Time for complete geometry iter : 5.594 s
*************************************************************
* GEOMETRY OPTIMIZATION CYCLE 12 *
*************************************************************
---------------------------------
CARTESIAN COORDINATES (ANGSTROEM)
---------------------------------
C -3.197705 -0.044826 -0.255039
C -2.340213 1.076117 -0.781361
C -0.876608 0.954182 -0.335894
C -0.365777 -0.485662 -0.483716
C 1.099474 -0.679923 -0.212642
C 1.987317 0.254612 0.208728
C 3.391804 -0.020170 0.468891
C 4.293384 0.897229 0.888471
C -1.210754 -1.438433 0.397254
C -2.688492 -1.168204 0.289500
H -4.292492 0.075789 -0.323582
H -2.758832 2.053446 -0.455638
H -2.403180 1.096484 -1.895098
H -0.786915 1.257414 0.730721
H -0.240955 1.652168 -0.918755
H -0.548549 -0.797662 -1.541239
H 1.469686 -1.713047 -0.358364
H 1.653273 1.294606 0.371178
H 3.723236 -1.062273 0.305375
H 4.001852 1.946380 1.062766
H 5.345547 0.631772 1.070465
H -0.884948 -1.343931 1.460094
H -0.997323 -2.495444 0.124153
H -3.372826 -1.940626 0.680387
----------------------------
CARTESIAN COORDINATES (A.U.)
----------------------------
NO LB ZA FRAG MASS X Y Z
0 C 6.0000 0 12.011 -6.042787 -0.084709 -0.481954
1 C 6.0000 0 12.011 -4.422362 2.033566 -1.476558
2 C 6.0000 0 12.011 -1.656550 1.803143 -0.634748
3 C 6.0000 0 12.011 -0.691219 -0.917767 -0.914090
4 C 6.0000 0 12.011 2.077705 -1.284868 -0.401834
5 C 6.0000 0 12.011 3.755484 0.481147 0.394439
6 C 6.0000 0 12.011 6.409580 -0.038116 0.886076
7 C 6.0000 0 12.011 8.113321 1.695518 1.678968
8 C 6.0000 0 12.011 -2.287994 -2.718244 0.750701
9 C 6.0000 0 12.011 -5.080513 -2.207585 0.547075
10 H 1.0000 0 1.008 -8.111634 0.143221 -0.611481
11 H 1.0000 0 1.008 -5.213438 3.880450 -0.861030
12 H 1.0000 0 1.008 -4.541352 2.072054 -3.581217
13 H 1.0000 0 1.008 -1.487054 2.376168 1.380863
14 H 1.0000 0 1.008 -0.455339 3.122145 -1.736196
15 H 1.0000 0 1.008 -1.036608 -1.507363 -2.912519
16 H 1.0000 0 1.008 2.777304 -3.237189 -0.677209
17 H 1.0000 0 1.008 3.124233 2.446451 0.701424
18 H 1.0000 0 1.008 7.035896 -2.007405 0.577074
19 H 1.0000 0 1.008 7.562405 3.678125 2.008337
20 H 1.0000 0 1.008 10.101619 1.193877 2.022886
21 H 1.0000 0 1.008 -1.672309 -2.539661 2.759177
22 H 1.0000 0 1.008 -1.884667 -4.715707 0.234614
23 H 1.0000 0 1.008 -6.373718 -3.667251 1.285745
--------------------------------
INTERNAL COORDINATES (ANGSTROEM)
--------------------------------
C 0 0 0 0.000000000000 0.00000000 0.00000000
C 1 0 0 1.506260487666 0.00000000 0.00000000
C 2 1 0 1.534747202571 112.47930027 0.00000000
C 3 2 1 1.534910148877 111.34338106 44.47283893
C 4 3 2 1.502724254936 115.36624645 173.72525225
C 5 4 3 1.356161095261 127.25142821 3.65222936
C 6 5 4 1.454570038481 123.88492298 179.00894203
C 7 6 5 1.352965990342 124.80627982 179.95169540
C 4 3 2 1.548504650082 109.92450147 299.43961435
C 1 2 3 1.348257337453 123.10538842 346.43702953
H 1 2 3 1.103541650612 117.49857780 166.28396732
H 2 1 3 1.111984467439 109.71885162 237.07228430
H 2 1 3 1.115701957169 109.28479905 122.70852243
H 3 2 1 1.112502572398 109.48212352 284.20670611
H 3 2 1 1.109489359721 110.11476551 167.29296380
H 4 3 2 1.117633898459 107.37188216 54.43023373
H 5 4 3 1.107084625526 115.02136248 182.22765893
H 6 5 4 1.104337936594 119.77732537 358.91738723
H 7 6 5 1.105695402343 116.16916818 359.91027466
H 8 7 6 1.102763184561 121.19482443 359.95394149
H 8 7 6 1.100288579689 121.66359391 179.95008571
H 9 4 3 1.115665226352 109.29966993 282.14294189
H 9 4 3 1.112389641147 109.89413722 167.44582836
H 10 1 2 1.103513581279 119.47632044 178.41994842
---------------------------
INTERNAL COORDINATES (A.U.)
---------------------------
C 0 0 0 0.000000000000 0.00000000 0.00000000
C 1 0 0 2.846419808036 0.00000000 0.00000000
C 2 1 0 2.900251897660 112.47930027 0.00000000
C 3 2 1 2.900559821555 111.34338106 44.47283893
C 4 3 2 2.839737296629 115.36624645 173.72525225
C 5 4 3 2.562773063521 127.25142821 3.65222936
C 6 5 4 2.748739015337 123.88492298 179.00894203
C 7 6 5 2.556735190255 124.80627982 179.95169540
C 4 3 2 2.926249705759 109.92450147 299.43961435
C 1 2 3 2.547837125835 123.10538842 346.43702953
H 1 2 3 2.085391497033 117.49857780 166.28396732
H 2 1 3 2.101346108635 109.71885162 237.07228430
H 2 1 3 2.108371146129 109.28479905 122.70852243
H 3 2 1 2.102325185115 109.48212352 284.20670611
H 3 2 1 2.096631038372 110.11476551 167.29296380
H 4 3 2 2.112021986074 107.37188216 54.43023373
H 5 4 3 2.092086749319 115.02136248 182.22765893
H 6 5 4 2.086896259462 119.77732537 358.91738723
H 7 6 5 2.089461497964 116.16916818 359.91027466
H 8 7 6 2.083920409391 121.19482443 359.95394149
H 8 7 6 2.079244083894 121.66359391 179.95008571
H 9 4 3 2.108301734945 109.29966993 282.14294189
H 9 4 3 2.102111775979 109.89413722 167.44582836
H 10 1 2 2.085338453680 119.47632044 178.41994842
************************************************************
* 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 ... 24
Number of basis functions ... 210
Number of shells ... 102
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 ... 644
# of shells in Aux-J ... 220
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 = 102
=> 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 ... 5253
Shell pairs after pre-screening ... 4613
Total number of primitive shell pairs ... 18317
Primitive shell pairs kept ... 11518
la=0 lb=0: 1534 shell pairs
la=1 lb=0: 1740 shell pairs
la=1 lb=1: 515 shell pairs
la=2 lb=0: 497 shell pairs
la=2 lb=1: 283 shell pairs
la=2 lb=2: 44 shell pairs
Checking whether 4 symmetric matrices of dimension 210 fit in memory
:Max Core in MB = 4096.00
MB in use = 9.51
MB left = 4086.49
MB needed = 0.68
Data fit in memory = YES
Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.0 sec)
Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 485.145916287731 Eh
Diagonalization of the overlap matrix:
Smallest eigenvalue ... 6.834e-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 ... 104744
Total number of batches ... 1649
Average number of points per batch ... 63
Average number of grid points per atom ... 4364
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: 27.5 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: 12.4 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 -388.6305489985551844 0.00e+00 1.47e-04 9.64e-04 1.34e-04 0.2
*** Restarting incremental Fock matrix formation ***
2 -388.6305624161344099 -1.34e-05 6.72e-05 4.31e-04 1.34e-04 0.2
3 -388.6305637518686922 -1.34e-06 1.28e-05 1.33e-04 2.08e-05 0.1
4 -388.6305637242734861 2.76e-08 8.25e-06 1.22e-04 6.47e-05 0.1
5 -388.6305637630233036 -3.87e-08 7.74e-06 6.30e-05 2.24e-05 0.1
6 -388.6305637504063384 1.26e-08 4.88e-06 3.88e-05 2.23e-05 0.1
7 -388.6305637664880237 -1.61e-08 1.92e-06 1.52e-05 3.09e-06 0.1
8 -388.6305637672056150 -7.18e-10 1.17e-06 1.12e-05 6.91e-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 : -388.63056376764388 Eh -10575.17527 eV
Components:
Nuclear Repulsion : 485.14591628773081 Eh 13201.49153 eV
Electronic Energy : -873.77648005537469 Eh -23776.66680 eV
One Electron Energy: -1484.45883524115197 Eh -40394.17851 eV
Two Electron Energy: 610.68235518577728 Eh 16617.51170 eV
Virial components:
Potential Energy : -772.53619584538342 Eh -21021.77862 eV
Kinetic Energy : 383.90563207773954 Eh 10446.60334 eV
Virial Ratio : 2.01230753418316
DFT components:
N(Alpha) : 37.000036974608 electrons
N(Beta) : 37.000036974608 electrons
N(Total) : 74.000073949216 electrons
E(X) : -56.322034587240 Eh
E(C) : -2.427334410953 Eh
E(XC) : -58.749368998194 Eh
---------------
SCF CONVERGENCE
---------------
Last Energy change ... 7.1759e-10 Tolerance : 1.0000e-08
Last MAX-Density change ... 1.1188e-05 Tolerance : 1.0000e-07
Last RMS-Density change ... 1.1662e-06 Tolerance : 5.0000e-09
Last DIIS Error ... 1.1748e-03 Tolerance : 5.0000e-07
Last Orbital Gradient ... 6.9144e-06 Tolerance : 1.0000e-05
Last Orbital Rotation ... 9.1375e-06 Tolerance : 1.0000e-05
Total SCF time: 0 days 0 hours 0 min 1 sec
Finished LeanSCF after 1.8 sec
Maximum memory used throughout the entire LEANSCF-calculation: 13.6 MB
-------------------------------------------------------------------------------
DFT DISPERSION CORRECTION
DFTD4 V3.4.0
-------------------------------------------------------------------------------
------------------------- ----------------
Dispersion correction -0.023064322
------------------------- ----------------
------------------------- --------------------
FINAL SINGLE POINT ENERGY -388.653628089343
------------------------- --------------------
************************************************************
* 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 C : -0.000441806 0.000044509 -0.000020127
2 C : -0.000268419 0.000338957 -0.000170068
3 C : -0.000046329 0.000348766 -0.000069584
4 C : 0.000038214 -0.000114480 -0.000119622
5 C : 0.000260931 -0.000209415 -0.000102379
6 C : 0.000345609 0.000070463 0.000023401
7 C : 0.000323091 -0.000019115 0.000054759
8 C : 0.000300909 0.000134065 0.000099325
9 C : -0.000088623 -0.000388159 0.000161879
10 C : -0.000365595 -0.000278537 0.000138089
11 H : -0.000120896 0.000006530 -0.000003604
12 H : -0.000064656 0.000103378 -0.000019931
13 H : -0.000068463 0.000084934 -0.000077769
14 H : -0.000032531 0.000111273 0.000033004
15 H : -0.000009600 0.000126953 -0.000063606
16 H : 0.000030545 -0.000044126 -0.000075314
17 H : 0.000069279 -0.000079260 -0.000031744
18 H : 0.000088486 0.000045942 0.000020019
19 H : 0.000074562 -0.000009500 0.000012449
20 H : 0.000069965 0.000034163 0.000024498
21 H : 0.000055985 0.000015263 0.000017108
22 H : -0.000037004 -0.000103142 0.000100823
23 H : -0.000023273 -0.000139946 0.000025475
24 H : -0.000090379 -0.000079517 0.000042919
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 ... 0.0012839622
RMS gradient ... 0.0001513164
MAX gradient ... 0.0004418063
------------------
CARTESIAN GRADIENT
------------------
1 C : 0.000048185 0.000024310 -0.000001344
2 C : -0.000012394 0.000039351 -0.000064650
3 C : 0.000032415 0.000035620 -0.000061859
4 C : 0.000075854 0.000028310 0.000057983
5 C : -0.000097211 0.000056822 0.000011146
6 C : 0.000056792 -0.000106074 -0.000058389
7 C : -0.000054998 0.000091783 0.000006992
8 C : 0.000045863 -0.000023840 0.000003156
9 C : 0.000077051 -0.000075749 -0.000002552
10 C : -0.000075509 -0.000048469 0.000013786
11 H : -0.000008838 0.000004255 0.000009384
12 H : -0.000003471 -0.000021198 0.000049708
13 H : 0.000016430 -0.000012691 -0.000009447
14 H : -0.000028152 -0.000020559 0.000013813
15 H : -0.000026350 0.000002241 -0.000009547
16 H : 0.000027783 0.000028276 -0.000026494
17 H : -0.000003388 -0.000031945 0.000016163
18 H : 0.000014516 0.000017150 0.000021846
19 H : 0.000002024 -0.000017658 -0.000000187
20 H : -0.000011708 0.000005520 -0.000002467
21 H : 0.000002620 -0.000003743 0.000000326
22 H : -0.000015063 0.000017154 0.000004862
23 H : -0.000048786 0.000000154 0.000014606
24 H : -0.000013663 0.000010979 0.000013164
Difference to translation invariance:
: 0.0000000000 -0.0000000000 0.0000000000
Difference to rotation invariance:
: -0.0000858915 -0.0000505219 -0.0002839508
Norm of the Cartesian gradient ... 0.0003227407
RMS gradient ... 0.0000380354
MAX gradient ... 0.0001060742
-------
TIMINGS
-------
Total SCF gradient time .... 0.735 sec
Densities .... 0.000 sec ( 0.1%)
One electron gradient .... 0.033 sec ( 4.6%)
RI-J Coulomb gradient .... 0.171 sec ( 23.2%)
XC gradient .... 0.499 sec ( 67.9%)
Maximum memory used throughout the entire SCFGRAD-calculation: 32.1 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 .... 24
Number of internal coordinates .... 115
Current Energy .... -388.653628089 Eh
Current gradient norm .... 0.000322741 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 .... 0.999982234
Lowest eigenvalues of augmented Hessian:
-0.000000497 0.003641369 0.007216077 0.016164668 0.018910288
Length of the computed step .... 0.005960877
The final length of the internal step .... 0.005960877
Converting the step to Cartesian space:
Initial RMS(Int)= 0.0005558546
Transforming coordinates:
Iter 0: RMS(Cart)= 0.0016479604 RMS(Int)= 0.5859033614
done
Storing new coordinates .... done
The predicted energy change is .... -0.000000248
Previously predicted energy change .... -0.000001565
Actually observed energy change .... -0.000001883
Ratio of predicted to observed change .... 1.203073828
New trust radius .... 0.700000000
.--------------------.
----------------------|Geometry convergence|-------------------------
Item value Tolerance Converged
---------------------------------------------------------------------
Energy change -0.0000018833 0.0000050000 YES
RMS gradient 0.0000223480 0.0001000000 YES
MAX gradient 0.0000847464 0.0003000000 YES
RMS step 0.0005558546 0.0020000000 YES
MAX step 0.0028113947 0.0040000000 YES
-------------------------------------------------------------------------
........................................................
Max(Bonds) 0.0001 Max(Angles) 0.02
Max(Dihed) 0.16 Max(Improp) 0.00
---------------------------------------------------------------------
***********************HURRAY********************
*** THE OPTIMIZATION HAS CONVERGED ***
*************************************************
---------------------------------------------------------------------------
Redundant Internal Coordinates
--- Optimized Parameters ---
(Angstroem and degrees)
Definition OldVal dE/dq Step FinalVal
----------------------------------------------------------------------------
1. B(C 1,C 0) 1.5063 0.000003 -0.0000 1.5062
2. B(C 2,C 1) 1.5347 -0.000007 -0.0001 1.5347
3. B(C 3,C 2) 1.5349 0.000022 -0.0001 1.5348
4. B(C 4,C 3) 1.5027 -0.000047 0.0000 1.5028
5. B(C 5,C 4) 1.3562 0.000011 -0.0000 1.3561
6. B(C 6,C 5) 1.4546 -0.000028 0.0000 1.4546
7. B(C 7,C 6) 1.3530 0.000014 -0.0000 1.3529
8. B(C 8,C 3) 1.5485 0.000085 -0.0001 1.5484
9. B(C 9,C 8) 1.5061 0.000051 -0.0001 1.5060
10. B(C 9,C 0) 1.3483 0.000013 -0.0000 1.3482
11. B(H 10,C 0) 1.1035 0.000008 -0.0000 1.1035
12. B(H 11,C 1) 1.1120 -0.000003 -0.0000 1.1120
13. B(H 12,C 1) 1.1157 0.000006 0.0000 1.1157
14. B(H 13,C 2) 1.1125 0.000007 -0.0000 1.1125
15. B(H 14,C 2) 1.1095 -0.000010 0.0000 1.1095
16. B(H 15,C 3) 1.1176 0.000013 -0.0000 1.1176
17. B(H 16,C 4) 1.1071 0.000026 -0.0001 1.1070
18. B(H 17,C 5) 1.1043 0.000016 -0.0000 1.1043
19. B(H 18,C 6) 1.1057 0.000015 -0.0000 1.1057
20. B(H 19,C 7) 1.1028 0.000011 -0.0000 1.1027
21. B(H 20,C 7) 1.1003 0.000002 -0.0000 1.1003
22. B(H 21,C 8) 1.1157 0.000000 -0.0000 1.1157
23. B(H 22,C 8) 1.1124 -0.000011 0.0000 1.1124
24. B(H 23,C 9) 1.1035 0.000006 -0.0000 1.1035
25. A(C 9,C 0,H 10) 119.40 -0.000024 0.00 119.40
26. A(C 1,C 0,H 10) 117.50 -0.000014 -0.00 117.50
27. A(C 1,C 0,C 9) 123.11 0.000037 -0.00 123.10
28. A(C 0,C 1,C 2) 112.48 -0.000003 0.00 112.48
29. A(H 11,C 1,H 12) 104.78 0.000028 -0.02 104.76
30. A(C 0,C 1,H 11) 109.72 -0.000028 0.02 109.74
31. A(C 0,C 1,H 12) 109.28 0.000014 -0.02 109.27
32. A(C 2,C 1,H 12) 110.18 -0.000008 -0.01 110.18
33. A(C 2,C 1,H 11) 110.11 -0.000001 0.02 110.13
34. A(H 13,C 2,H 14) 106.62 0.000013 -0.01 106.61
35. A(C 3,C 2,H 14) 110.42 0.000029 -0.02 110.40
36. A(C 1,C 2,H 14) 110.11 -0.000020 0.01 110.13
37. A(C 1,C 2,C 3) 111.34 0.000014 0.00 111.34
38. A(C 3,C 2,H 13) 108.73 -0.000011 -0.00 108.73
39. A(C 1,C 2,H 13) 109.48 -0.000023 0.01 109.49
40. A(C 2,C 3,C 4) 115.37 0.000037 -0.01 115.35
41. A(C 2,C 3,H 15) 107.37 -0.000025 0.02 107.39
42. A(C 8,C 3,H 15) 106.10 0.000038 -0.01 106.09
43. A(C 4,C 3,C 8) 110.48 -0.000012 -0.01 110.48
44. A(C 2,C 3,C 8) 109.92 -0.000005 -0.00 109.92
45. A(C 4,C 3,H 15) 107.10 -0.000034 0.01 107.11
46. A(C 5,C 4,H 16) 117.71 -0.000024 0.00 117.72
47. A(C 3,C 4,H 16) 115.02 -0.000038 0.00 115.03
48. A(C 3,C 4,C 5) 127.25 0.000062 -0.01 127.24
49. A(C 6,C 5,H 17) 116.34 -0.000050 0.01 116.35
50. A(C 4,C 5,H 17) 119.78 -0.000001 -0.00 119.77
51. A(C 4,C 5,C 6) 123.88 0.000050 -0.00 123.88
52. A(C 5,C 6,H 18) 116.17 -0.000024 -0.00 116.17
53. A(C 5,C 6,C 7) 124.81 0.000045 0.00 124.81
54. A(C 7,C 6,H 18) 119.02 -0.000021 0.00 119.03
55. A(H 19,C 7,H 20) 117.14 0.000008 0.00 117.14
56. A(C 6,C 7,H 20) 121.66 0.000008 0.00 121.66
57. A(C 6,C 7,H 19) 121.19 -0.000015 -0.00 121.19
58. A(H 21,C 8,H 22) 104.97 0.000020 0.00 104.97
59. A(C 3,C 8,C 9) 112.60 0.000002 -0.01 112.59
60. A(C 9,C 8,H 22) 109.95 -0.000055 0.01 109.96
61. A(C 3,C 8,H 22) 109.89 0.000049 -0.02 109.88
62. A(C 9,C 8,H 21) 109.85 -0.000012 0.01 109.86
63. A(C 3,C 8,H 21) 109.30 -0.000003 -0.00 109.30
64. A(C 0,C 9,C 8) 123.30 -0.000030 -0.00 123.29
65. A(C 8,C 9,H 23) 117.23 0.000026 -0.00 117.23
66. A(C 0,C 9,H 23) 119.48 0.000004 0.00 119.48
67. D(H 11,C 1,C 0,C 9) -136.49 0.000019 -0.02 -136.51
68. D(H 12,C 1,C 0,C 9) 109.15 -0.000006 0.00 109.15
69. D(C 2,C 1,C 0,C 9) -13.56 -0.000004 0.02 -13.54
70. D(H 11,C 1,C 0,H 10) 43.36 0.000011 -0.00 43.35
71. D(C 2,C 1,C 0,H 10) 166.28 -0.000013 0.04 166.32
72. D(C 3,C 2,C 1,H 11) 167.18 -0.000036 0.02 167.20
73. D(H 13,C 2,C 1,H 12) 162.00 0.000014 -0.00 162.00
74. D(H 13,C 2,C 1,C 0) -75.79 0.000024 -0.02 -75.82
75. D(C 3,C 2,C 1,H 12) -77.73 -0.000007 0.00 -77.72
76. D(C 3,C 2,C 1,C 0) 44.47 0.000003 -0.02 44.45
77. D(H 13,C 2,C 1,H 11) 46.91 -0.000015 0.02 46.93
78. D(C 4,C 3,C 2,H 14) 51.08 0.000004 0.00 51.08
79. D(C 8,C 3,C 2,C 1) -60.56 0.000016 -0.01 -60.57
80. D(C 4,C 3,C 2,C 1) 173.73 0.000008 0.01 173.74
81. D(C 4,C 3,C 2,H 13) -65.57 -0.000021 0.02 -65.55
82. D(C 8,C 3,C 2,H 14) 176.79 0.000013 -0.02 176.78
83. D(C 8,C 3,C 2,H 13) 60.15 -0.000012 0.00 60.15
84. D(H 16,C 4,C 3,C 8) 56.80 -0.000016 0.12 56.92
85. D(H 16,C 4,C 3,C 2) -177.77 -0.000003 0.10 -177.67
86. D(C 5,C 4,C 3,H 15) 123.10 -0.000038 0.16 123.26
87. D(C 5,C 4,C 3,C 8) -121.78 -0.000018 0.15 -121.62
88. D(C 5,C 4,C 3,C 2) 3.65 -0.000006 0.13 3.79
89. D(H 17,C 5,C 4,H 16) -179.62 0.000010 -0.01 -179.64
90. D(H 17,C 5,C 4,C 3) -1.08 0.000012 -0.04 -1.13
91. D(C 6,C 5,C 4,H 16) 0.47 0.000007 -0.00 0.46
92. D(C 6,C 5,C 4,C 3) 179.01 0.000009 -0.03 178.97
93. D(H 18,C 6,C 5,H 17) 180.00 -0.000002 0.00 180.00
94. D(H 18,C 6,C 5,C 4) -0.09 0.000001 -0.00 -0.09
95. D(C 7,C 6,C 5,H 17) 0.04 -0.000003 0.01 0.05
96. D(C 7,C 6,C 5,C 4) 179.95 -0.000000 -0.00 179.95
97. D(H 19,C 7,C 6,C 5) -0.05 0.000001 -0.00 -0.05
98. D(H 20,C 7,C 6,H 18) -0.01 -0.000000 0.00 -0.01
99. D(H 20,C 7,C 6,C 5) 179.95 0.000001 -0.00 179.95
100. D(H 19,C 7,C 6,H 18) 180.00 -0.000000 0.00 180.00
101. D(H 21,C 8,C 3,H 15) 166.35 0.000001 0.01 166.36
102. D(H 21,C 8,C 3,C 4) 50.59 0.000026 0.00 50.60
103. D(H 21,C 8,C 3,C 2) -77.86 -0.000009 0.03 -77.83
104. D(C 9,C 8,C 3,H 15) -71.28 -0.000015 0.02 -71.26
105. D(C 9,C 8,C 3,C 4) 172.96 0.000010 0.01 172.98
106. D(C 9,C 8,C 3,C 2) 44.51 -0.000025 0.04 44.55
107. D(H 23,C 9,C 8,H 21) -72.44 0.000007 -0.05 -72.48
108. D(H 23,C 9,C 8,C 3) 165.50 0.000018 -0.05 165.45
109. D(C 0,C 9,C 8,H 22) -137.33 -0.000013 -0.02 -137.35
110. D(C 0,C 9,C 8,H 21) 107.63 0.000001 -0.03 107.60
111. D(C 0,C 9,C 8,C 3) -14.43 0.000012 -0.04 -14.47
112. D(H 23,C 9,C 0,H 10) -1.42 0.000005 0.00 -1.42
113. D(H 23,C 9,C 0,C 1) 178.42 -0.000004 0.02 178.44
114. D(C 8,C 9,C 0,H 10) 178.51 0.000011 -0.01 178.50
115. D(C 8,C 9,C 0,C 1) -1.65 0.000002 0.01 -1.64
----------------------------------------------------------------------------
Geometry step timings:
Preparation and reading OPT file: 0.000 s ( 0.967 %)
Internal coordinates : 0.000 s ( 1.297 %)
B/P matrices and projection : 0.002 s (35.560 %)
Hessian update/contruction : 0.000 s ( 6.879 %)
Making the step : 0.001 s (24.505 %)
Converting the step to Cartesian: 0.000 s ( 2.088 %)
Storing new data : 0.000 s ( 0.549 %)
Checking convergence : 0.000 s ( 0.725 %)
Final printing : 0.001 s (27.363 %)
Total time : 0.005 s
*******************************************************
*** FINAL ENERGY EVALUATION AT THE STATIONARY POINT ***
*** (AFTER 12 CYCLES) ***
*******************************************************
---------------------------------
CARTESIAN COORDINATES (ANGSTROEM)
---------------------------------
C -3.197463 -0.044722 -0.254296
C -2.340292 1.076090 -0.781326
C -0.876429 0.954148 -0.336921
C -0.365919 -0.485756 -0.484503
C 1.099528 -0.679851 -0.214143
C 1.986883 0.254419 0.208730
C 3.391443 -0.020267 0.468754
C 4.292620 0.896802 0.889815
C -1.210213 -1.437829 0.397697
C -2.687950 -1.167857 0.290383
H -4.292269 0.075735 -0.322678
H -2.758754 2.053678 -0.456199
H -2.403978 1.095895 -1.895039
H -0.785693 1.257876 0.729463
H -0.240841 1.651579 -0.920559
H -0.549564 -0.798637 -1.541586
H 1.470134 -1.712564 -0.361355
H 1.652353 1.294032 0.372443
H 3.723176 -1.062031 0.303839
H 4.000699 1.945585 1.065525
H 5.344814 0.631430 1.071664
H -0.883748 -1.342427 1.460254
H -0.996531 -2.494959 0.125173
H -3.372005 -1.940370 0.681519
----------------------------
CARTESIAN COORDINATES (A.U.)
----------------------------
NO LB ZA FRAG MASS X Y Z
0 C 6.0000 0 12.011 -6.042330 -0.084513 -0.480550
1 C 6.0000 0 12.011 -4.422511 2.033515 -1.476492
2 C 6.0000 0 12.011 -1.656210 1.803079 -0.636688
3 C 6.0000 0 12.011 -0.691487 -0.917946 -0.915578
4 C 6.0000 0 12.011 2.077807 -1.284732 -0.404671
5 C 6.0000 0 12.011 3.754664 0.480783 0.394442
6 C 6.0000 0 12.011 6.408898 -0.038299 0.885816
7 C 6.0000 0 12.011 8.111876 1.694710 1.681507
8 C 6.0000 0 12.011 -2.286970 -2.717103 0.751539
9 C 6.0000 0 12.011 -5.079490 -2.206931 0.548745
10 H 1.0000 0 1.008 -8.111214 0.143119 -0.609774
11 H 1.0000 0 1.008 -5.213289 3.880888 -0.862091
12 H 1.0000 0 1.008 -4.542859 2.070941 -3.581105
13 H 1.0000 0 1.008 -1.484744 2.377042 1.378486
14 H 1.0000 0 1.008 -0.455123 3.121031 -1.739603
15 H 1.0000 0 1.008 -1.038526 -1.509205 -2.913176
16 H 1.0000 0 1.008 2.778150 -3.236278 -0.682862
17 H 1.0000 0 1.008 3.122495 2.445367 0.703816
18 H 1.0000 0 1.008 7.035783 -2.006948 0.574172
19 H 1.0000 0 1.008 7.560225 3.676623 2.013551
20 H 1.0000 0 1.008 10.100234 1.193230 2.025152
21 H 1.0000 0 1.008 -1.670041 -2.536819 2.759479
22 H 1.0000 0 1.008 -1.883170 -4.714790 0.236543
23 H 1.0000 0 1.008 -6.372167 -3.666767 1.287884
--------------------------------
INTERNAL COORDINATES (ANGSTROEM)
--------------------------------
C 0 0 0 0.000000000000 0.00000000 0.00000000
C 1 0 0 1.506227994649 0.00000000 0.00000000
C 2 1 0 1.534686413194 112.48085102 0.00000000
C 3 2 1 1.534837008937 111.34383591 44.45377120
C 4 3 2 1.502765266174 115.35501167 173.73549165
C 5 4 3 1.356126698875 127.24326844 3.78490111
C 6 5 4 1.454597540963 123.88077168 178.97483175
C 7 6 5 1.352932915057 124.80667751 179.95168207
C 4 3 2 1.548403316339 109.91919707 299.42887671
C 1 2 3 1.348225477423 123.10531612 346.45958422
H 1 2 3 1.103533738172 117.49534072 166.32131211
H 2 1 3 1.111977993766 109.73812680 237.03176308
H 2 1 3 1.115708229550 109.26876872 122.69021898
H 3 2 1 1.112501110505 109.49190010 284.18232715
H 3 2 1 1.109510895939 110.12970884 167.26277580
H 4 3 2 1.117606494141 107.39351350 54.41734807
H 5 4 3 1.107030840302 115.02569349 182.33134937
H 6 5 4 1.104313220806 119.77356609 358.87469676
H 7 6 5 1.105674688536 116.16572003 359.90623363
H 8 7 6 1.102741067429 121.19352451 359.95117495
H 8 7 6 1.100274458775 121.66393025 179.94670116
H 9 4 3 1.115664282759 109.29867749 282.17027683
H 9 4 3 1.112409069211 109.87680586 167.48073186
H 10 1 2 1.103491487821 119.47957621 178.43958081
---------------------------
INTERNAL COORDINATES (A.U.)
---------------------------
C 0 0 0 0.000000000000 0.00000000 0.00000000
C 1 0 0 2.846358405133 0.00000000 0.00000000
C 2 1 0 2.900137022387 112.48085102 0.00000000
C 3 2 1 2.900421607098 111.34383591 44.45377120
C 4 3 2 2.839814796637 115.35501167 173.73549165
C 5 4 3 2.562708063772 127.24326844 3.78490111
C 6 5 4 2.748790987496 123.88077168 178.97483175
C 7 6 5 2.556672687026 124.80667751 179.95168207
C 4 3 2 2.926058212736 109.91919707 299.42887671
C 1 2 3 2.547776919104 123.10531612 346.45958422
H 1 2 3 2.085376544687 117.49534072 166.32131211
H 2 1 3 2.101333875166 109.73812680 237.03176308
H 2 1 3 2.108382999211 109.26876872 122.69021898
H 3 2 1 2.102322422538 109.49190010 284.18232715
H 3 2 1 2.096671735927 110.12970884 167.26277580
H 4 3 2 2.111970199418 107.39351350 54.41734807
H 5 4 3 2.091985109975 115.02569349 182.33134937
H 6 5 4 2.086849553391 119.77356609 358.87469676
H 7 6 5 2.089422354542 116.16572003 359.90623363
H 8 7 6 2.083878614068 121.19352451 359.95117495
H 8 7 6 2.079217399233 121.66393025 179.94670116
H 9 4 3 2.108299951812 109.29867749 282.17027683
H 9 4 3 2.102148489700 109.87680586 167.48073186
H 10 1 2 2.085296703095 119.47957621 178.43958081
---------------------
BASIS SET INFORMATION
---------------------
There are 2 groups of distinct atoms
Group 1 Type C : 7s4p1d contracted to 3s2p1d pattern {511/31/1}
Group 2 Type H : 4s1p contracted to 2s1p pattern {31/1}
Atom 0C basis set group => 1
Atom 1C basis set group => 1
Atom 2C basis set group => 1
Atom 3C basis set group => 1
Atom 4C basis set group => 1
Atom 5C basis set group => 1
Atom 6C basis set group => 1
Atom 7C basis set group => 1
Atom 8C basis set group => 1
Atom 9C basis set group => 1
Atom 10H basis set group => 2
Atom 11H basis set group => 2
Atom 12H basis set group => 2
Atom 13H basis set group => 2
Atom 14H basis set group => 2
Atom 15H basis set group => 2
Atom 16H basis set group => 2
Atom 17H basis set group => 2
Atom 18H basis set group => 2
Atom 19H basis set group => 2
Atom 20H basis set group => 2
Atom 21H basis set group => 2
Atom 22H basis set group => 2
Atom 23H basis set group => 2
---------------------------------
AUXILIARY/J BASIS SET INFORMATION
---------------------------------
There are 2 groups of distinct atoms
Group 1 Type C : 12s5p4d2f1g contracted to 6s4p3d1f1g pattern {711111/2111/211/2/1}
Group 2 Type H : 5s2p1d contracted to 3s1p1d pattern {311/2/1}
Atom 0C basis set group => 1
Atom 1C basis set group => 1
Atom 2C basis set group => 1
Atom 3C basis set group => 1
Atom 4C basis set group => 1
Atom 5C basis set group => 1
Atom 6C basis set group => 1
Atom 7C basis set group => 1
Atom 8C basis set group => 1
Atom 9C basis set group => 1
Atom 10H basis set group => 2
Atom 11H basis set group => 2
Atom 12H basis set group => 2
Atom 13H basis set group => 2
Atom 14H basis set group => 2
Atom 15H basis set group => 2
Atom 16H basis set group => 2
Atom 17H basis set group => 2
Atom 18H basis set group => 2
Atom 19H basis set group => 2
Atom 20H basis set group => 2
Atom 21H basis set group => 2
Atom 22H basis set group => 2
Atom 23H basis set group => 2
************************************************************
* Program running with 10 parallel MPI-processes *
* working on a common directory *
************************************************************
------------------------------------------------------------------------------
ORCA STARTUP CALCULATIONS
-- RI-GTO INTEGRALS CHOSEN --
------------------------------------------------------------------------------
------------------------------------------------------------------------------
___
/ \ - P O W E R E D B Y -
/ \
| | | _ _ __ _____ __ __
| | | | | | | / \ | _ \ | | / |
\ \/ | | | | / \ | | | | | | / /
/ \ \ | |__| | / /\ \ | |_| | | |/ /
| | | | __ | / /__\ \ | / | \
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\ / | | | | | | | | | |\ \ | | \ \
\___/ |_| |_| |__| |__| |_| \__\ |__| \__/
- O R C A' S B I G F R I E N D -
&
- I N T E G R A L F E E D E R -
v1 FN, 2020, v2 2021, v3 2022-2024
------------------------------------------------------------------------------
----------------------
SHARK INTEGRAL PACKAGE
----------------------
Number of atoms ... 24
Number of basis functions ... 210
Number of shells ... 102
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 ... 644
# of shells in Aux-J ... 220
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 = 102
=> 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 ... 5253
Shell pairs after pre-screening ... 4613
Total number of primitive shell pairs ... 18317
Primitive shell pairs kept ... 11518
la=0 lb=0: 1534 shell pairs
la=1 lb=0: 1740 shell pairs
la=1 lb=1: 515 shell pairs
la=2 lb=0: 497 shell pairs
la=2 lb=1: 283 shell pairs
la=2 lb=2: 44 shell pairs
Checking whether 4 symmetric matrices of dimension 210 fit in memory
:Max Core in MB = 4096.00
MB in use = 9.51
MB left = 4086.49
MB needed = 0.68
Data fit in memory = YES
Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.0 sec)
Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 485.170503484587 Eh
Diagonalization of the overlap matrix:
Smallest eigenvalue ... 6.834e-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 ... 104745
Total number of batches ... 1649
Average number of points per batch ... 63
Average number of grid points per atom ... 4364
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: 27.5 MB
************************************************************
* Program running with 10 parallel MPI-processes *
* working on a common directory *
************************************************************
-------------------------------------------------------------------------------
ORCA GUESS
Start orbitals & Density for SCF / CASSCF
-------------------------------------------------------------------------------
------------
SCF SETTINGS
------------
Hamiltonian:
Density Functional Method .... DFT(GTOs)
Exchange Functional Exchange .... PBE
PBE kappa parameter XKappa .... 0.804000
PBE mue parameter XMuePBE .... 0.219520
Correlation Functional Correlation .... PBE
PBE beta parameter CBetaPBE .... 0.066725
LDA part of GGA corr. LDAOpt .... PW91-LDA
Gradients option PostSCFGGA .... off
NL short-range parameter .... 6.400000
RI-approximation to the Coulomb term is turned on
Number of AuxJ basis functions .... 644
General Settings:
Integral files IntName .... orca
Hartree-Fock type HFTyp .... RHF
Total Charge Charge .... 0
Multiplicity Mult .... 1
Number of Electrons NEL .... 74
Basis Dimension Dim .... 210
Nuclear Repulsion ENuc .... 485.1705034846 Eh
Convergence Acceleration:
AO-DIIS CNVDIIS .... on
Start iteration DIISMaxIt .... 12
Startup error DIISStart .... 0.200000
# of expansion vecs DIISMaxEq .... 5
Bias factor DIISBfac .... 1.050
Max. coefficient DIISMaxC .... 10.000
MO-DIIS CNVKDIIS .... off
Trust-Rad. Augm. Hess. CNVTRAH .... auto
Auto Start mean grad. ratio tolernc. .... 1.125000
Auto Start start iteration .... 1
Auto Start num. interpolation iter. .... 10
Max. Number of Micro iterations .... 24
Max. Number of Macro iterations .... Maxiter - #DIIS iter
Number of Davidson start vectors .... 2
Converg. threshold (grad. norm) .... 1.000e-05
Grad. Scal. Fac. for Micro threshold .... 0.100
Minimum threshold for Micro iter. .... 1.000e-02
NR start threshold (gradient norm) .... 1.000e-04
Initial trust radius .... 0.400
Minimum AH scaling param. (alpha) .... 1.000
Maximum AH scaling param. (alpha) .... 1000.000
Quad. conv. algorithm .... NR
White noise on init. David. guess .... on
Maximum white noise .... 0.010
Pseudo random numbers .... off
Inactive MOs .... canonical
Orbital update algorithm .... Taylor
Preconditioner .... Diag
Full preconditioner red. dimension .... 250
SOSCF CNVSOSCF .... on
Start iteration SOSCFMaxIt .... 150
Startup grad/error SOSCFStart .... 0.003300
Hessian update SOSCFHessUp .... L-BFGS
Autom. constraints SOSCFAutoConstrain .... off
Level Shifting CNVShift .... on
Level shift para. LevelShift .... 0.2500
Turn off err/grad. ShiftErr .... 0.0010
Zerner damping CNVZerner .... off
Static damping CNVDamp .... on
Fraction old density DampFac .... 0.7000
Max. Damping (<1) DampMax .... 0.9800
Min. Damping (>=0) DampMin .... 0.0000
Turn off err/grad. DampErr .... 0.1000
SCF Procedure:
Maximum # iterations MaxIter .... 125
SCF integral mode SCFMode .... Direct
Integral package .... SHARK and LIBINT hybrid scheme
Reset frequency DirectResetFreq .... 20
Integral Threshold Thresh .... 2.500e-11 Eh
Primitive CutOff TCut .... 2.500e-12 Eh
Convergence Tolerance:
Convergence Check Mode ConvCheckMode .... Total+1el-Energy
Convergence forced ConvForced .... 0
Energy Change TolE .... 1.000e-08 Eh
1-El. energy change .... 1.000e-05 Eh
Orbital Gradient TolG .... 1.000e-05
Orbital Rotation angle TolX .... 1.000e-05
DIIS Error TolErr .... 5.000e-07
---------------------
INITIAL GUESS: MOREAD
---------------------
Guess MOs are being read from file: orca.gbw
Input Geometry matches current geometry (good)
Input basis set matches current basis set (good)
Occupation numbers will be reassigned to an Aufbau configuration
MOs were renormalized
MOs were reorthogonalized (Cholesky)
------------------
INITIAL GUESS DONE ( 0.0 sec)
------------------
**** ENERGY FILE WAS UPDATED (orca.en.tmp) ****
Finished Guess after 0.4 sec
Maximum memory used throughout the entire GUESS-calculation: 12.4 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 -388.6305592773830426 0.00e+00 6.47e-05 4.34e-04 6.41e-05 0.2
*** Restarting incremental Fock matrix formation ***
2 -388.6305620140628321 -2.74e-06 3.00e-05 1.96e-04 6.39e-05 0.2
3 -388.6305622882442208 -2.74e-07 5.89e-06 5.46e-05 1.11e-05 0.1
4 -388.6305622827803177 5.46e-09 3.81e-06 5.04e-05 3.43e-05 0.1
**** Energy Check signals convergence ****
*****************************************************
* SUCCESS *
* SCF CONVERGED AFTER 4 CYCLES *
*****************************************************
**** ENERGY FILE WAS UPDATED (orca.en.tmp) ****
----------------
TOTAL SCF ENERGY
----------------
Total Energy : -388.63056229437058 Eh -10575.17523 eV
Components:
Nuclear Repulsion : 485.17050348458741 Eh 13202.16058 eV
Electronic Energy : -873.80106577895799 Eh -23777.33582 eV
One Electron Energy: -1484.50820575022044 Eh -40395.52195 eV
Two Electron Energy: 610.70713997126245 Eh 16618.18613 eV
Virial components:
Potential Energy : -772.53720519869898 Eh -21021.80608 eV
Kinetic Energy : 383.90664290432841 Eh 10446.63085 eV
Virial Ratio : 2.01230486493879
DFT components:
N(Alpha) : 37.000037081543 electrons
N(Beta) : 37.000037081543 electrons
N(Total) : 74.000074163086 electrons
E(X) : -56.322268885687 Eh
E(C) : -2.427355373707 Eh
E(XC) : -58.749624259394 Eh
---------------
SCF CONVERGENCE
---------------
Last Energy change ... -5.4639e-09 Tolerance : 1.0000e-08
Last MAX-Density change ... 5.0449e-05 Tolerance : 1.0000e-07
Last RMS-Density change ... 3.8061e-06 Tolerance : 5.0000e-09
Last DIIS Error ... 5.1624e-04 Tolerance : 5.0000e-07
Last Orbital Gradient ... 3.4329e-05 Tolerance : 1.0000e-05
Last Orbital Rotation ... 7.1081e-05 Tolerance : 1.0000e-05
----------------
ORBITAL ENERGIES
----------------
NO OCC E(Eh) E(eV)
0 2.0000 -9.908092 -269.6129
1 2.0000 -9.902140 -269.4509
2 2.0000 -9.901256 -269.4269
3 2.0000 -9.900681 -269.4112
4 2.0000 -9.900623 -269.4096
5 2.0000 -9.897158 -269.3154
6 2.0000 -9.896751 -269.3043
7 2.0000 -9.893389 -269.2128
8 2.0000 -9.893348 -269.2117
9 2.0000 -9.892844 -269.1980
10 2.0000 -0.760066 -20.6824
11 2.0000 -0.718815 -19.5599
12 2.0000 -0.681327 -18.5398
13 2.0000 -0.664575 -18.0840
14 2.0000 -0.630930 -17.1685
15 2.0000 -0.558555 -15.1991
16 2.0000 -0.550265 -14.9735
17 2.0000 -0.503379 -13.6976
18 2.0000 -0.481241 -13.0952
19 2.0000 -0.455778 -12.4023
20 2.0000 -0.439417 -11.9571
21 2.0000 -0.412706 -11.2303
22 2.0000 -0.401748 -10.9321
23 2.0000 -0.377623 -10.2756
24 2.0000 -0.376587 -10.2475
25 2.0000 -0.362626 -9.8676
26 2.0000 -0.344215 -9.3666
27 2.0000 -0.338474 -9.2103
28 2.0000 -0.335875 -9.1396
29 2.0000 -0.330146 -8.9837
30 2.0000 -0.300471 -8.1762
31 2.0000 -0.291068 -7.9204
32 2.0000 -0.279658 -7.6099
33 2.0000 -0.276971 -7.5368
34 2.0000 -0.270417 -7.3584
35 2.0000 -0.211209 -5.7473
36 2.0000 -0.197590 -5.3767
37 0.0000 -0.056969 -1.5502
38 0.0000 -0.015425 -0.4197
39 0.0000 0.032381 0.8811
40 0.0000 0.038769 1.0550
41 0.0000 0.045775 1.2456
42 0.0000 0.066384 1.8064
43 0.0000 0.068534 1.8649
44 0.0000 0.072547 1.9741
45 0.0000 0.078076 2.1245
46 0.0000 0.098819 2.6890
47 0.0000 0.102324 2.7844
*Only the first 10 virtual orbitals were printed.
********************************
* MULLIKEN POPULATION ANALYSIS *
********************************
-----------------------
MULLIKEN ATOMIC CHARGES
-----------------------
0 C : -0.104511
1 C : 0.079148
2 C : -0.005138
3 C : -0.080141
4 C : -0.041283
5 C : -0.001184
6 C : -0.011180
7 C : -0.056447
8 C : 0.059309
9 C : -0.060111
10 H : 0.001699
11 H : 0.020655
12 H : 0.026806
13 H : 0.024833
14 H : 0.021349
15 H : 0.024745
16 H : -0.004837
17 H : -0.002120
18 H : -0.000633
19 H : 0.024759
20 H : 0.032356
21 H : 0.031814
22 H : 0.019858
23 H : 0.000255
Sum of atomic charges: 0.0000000
--------------------------------
MULLIKEN REDUCED ORBITAL CHARGES
--------------------------------
0 C s : 3.181122 s : 3.181122
pz : 1.006048 p : 2.891686
px : 0.890947
py : 0.994691
dz2 : 0.004770 d : 0.031703
dxz : 0.002857
dyz : 0.005811
dx2y2 : 0.010754
dxy : 0.007512
1 C s : 2.934440 s : 2.934440
pz : 1.005859 p : 2.953335
px : 0.963934
py : 0.983543
dz2 : 0.009235 d : 0.033076
dxz : 0.005070
dyz : 0.003494
dx2y2 : 0.007323
dxy : 0.007955
2 C s : 3.018828 s : 3.018828
pz : 0.991286 p : 2.954245
px : 0.981099
py : 0.981860
dz2 : 0.007067 d : 0.032065
dxz : 0.004873
dyz : 0.005566
dx2y2 : 0.006822
dxy : 0.007737
3 C s : 3.047379 s : 3.047379
pz : 1.009807 p : 2.991866
px : 0.969303
py : 1.012757
dz2 : 0.009106 d : 0.040896
dxz : 0.006216
dyz : 0.007007
dx2y2 : 0.010066
dxy : 0.008501
4 C s : 3.209226 s : 3.209226
pz : 0.978582 p : 2.801012
px : 0.931648
py : 0.890783
dz2 : 0.003361 d : 0.031044
dxz : 0.006067
dyz : 0.002660
dx2y2 : 0.010072
dxy : 0.008884
5 C s : 3.168533 s : 3.168533
pz : 0.991195 p : 2.800885
px : 0.892209
py : 0.917482
dz2 : 0.003297 d : 0.031765
dxz : 0.005887
dyz : 0.003002
dx2y2 : 0.010643
dxy : 0.008936
6 C s : 3.158897 s : 3.158897
pz : 0.968764 p : 2.819373
px : 0.938840
py : 0.911769
dz2 : 0.003376 d : 0.032910
dxz : 0.006378
dyz : 0.002933
dx2y2 : 0.011308
dxy : 0.008915
7 C s : 3.133450 s : 3.133450
pz : 1.013214 p : 2.900674
px : 0.943720
py : 0.943740
dz2 : 0.002099 d : 0.022322
dxz : 0.002564
dyz : 0.002516
dx2y2 : 0.009282
dxy : 0.005862
8 C s : 2.967037 s : 2.967037
pz : 1.004737 p : 2.941015
px : 0.956725
py : 0.979552
dz2 : 0.008654 d : 0.032640
dxz : 0.006415
dyz : 0.003047
dx2y2 : 0.008972
dxy : 0.005553
9 C s : 3.161352 s : 3.161352
pz : 0.994928 p : 2.867259
px : 0.930571
py : 0.941759
dz2 : 0.003630 d : 0.031500
dxz : 0.005470
dyz : 0.004009
dx2y2 : 0.008180
dxy : 0.010211
10 H s : 0.976193 s : 0.976193
pz : 0.004744 p : 0.022108
px : 0.013410
py : 0.003954
11 H s : 0.957367 s : 0.957367
pz : 0.005817 p : 0.021978
px : 0.005171
py : 0.010990
12 H s : 0.950969 s : 0.950969
pz : 0.012930 p : 0.022225
px : 0.004191
py : 0.005104
13 H s : 0.953473 s : 0.953473
pz : 0.012320 p : 0.021693
px : 0.004376
py : 0.004997
14 H s : 0.956879 s : 0.956879
pz : 0.007240 p : 0.021772
px : 0.006963
py : 0.007569
15 H s : 0.954277 s : 0.954277
pz : 0.011972 p : 0.020978
px : 0.004301
py : 0.004705
16 H s : 0.982509 s : 0.982509
pz : 0.004928 p : 0.022327
px : 0.004870
py : 0.012529
17 H s : 0.979534 s : 0.979534
pz : 0.004978 p : 0.022586
px : 0.004781
py : 0.012826
18 H s : 0.978389 s : 0.978389
pz : 0.004735 p : 0.022244
px : 0.004732
py : 0.012777
19 H s : 0.952113 s : 0.952113
pz : 0.005264 p : 0.023128
px : 0.004969
py : 0.012894
20 H s : 0.944498 s : 0.944498
pz : 0.005373 p : 0.023146
px : 0.012959
py : 0.004814
21 H s : 0.946133 s : 0.946133
pz : 0.012128 p : 0.022053
px : 0.004947
py : 0.004979
22 H s : 0.958210 s : 0.958210
pz : 0.005459 p : 0.021932
px : 0.004478
py : 0.011995
23 H s : 0.977570 s : 0.977570
pz : 0.006001 p : 0.022175
px : 0.007273
py : 0.008901
*******************************
* LOEWDIN POPULATION ANALYSIS *
*******************************
----------------------
LOEWDIN ATOMIC CHARGES
----------------------
0 C : -0.049882
1 C : -0.047142
2 C : -0.037894
3 C : -0.042757
4 C : -0.019575
5 C : -0.049985
6 C : -0.034780
7 C : -0.065993
8 C : -0.037453
9 C : -0.051079
10 H : 0.027107
11 H : 0.036020
12 H : 0.036348
13 H : 0.028871
14 H : 0.028659
15 H : 0.040352
16 H : 0.026016
17 H : 0.029271
18 H : 0.031045
19 H : 0.025353
20 H : 0.028509
21 H : 0.037461
22 H : 0.033738
23 H : 0.027791
-------------------------------
LOEWDIN REDUCED ORBITAL CHARGES
-------------------------------
0 C s : 2.880942 s : 2.880942
pz : 1.002272 p : 3.084667
px : 1.031896
py : 1.050500
dz2 : 0.010095 d : 0.084273
dxz : 0.007369
dyz : 0.014198
dx2y2 : 0.029222
dxy : 0.023387
1 C s : 2.841753 s : 2.841753
pz : 1.052954 p : 3.119035
px : 1.025806
py : 1.040275
dz2 : 0.024907 d : 0.086354
dxz : 0.011627
dyz : 0.008742
dx2y2 : 0.019965
dxy : 0.021113
2 C s : 2.846383 s : 2.846383
pz : 1.060807 p : 3.108126
px : 1.020802
py : 1.026517
dz2 : 0.019472 d : 0.083386
dxz : 0.011774
dyz : 0.013191
dx2y2 : 0.019879
dxy : 0.019069
3 C s : 2.842752 s : 2.842752
pz : 1.042316 p : 3.097398
px : 1.020992
py : 1.034090
dz2 : 0.023873 d : 0.102607
dxz : 0.014891
dyz : 0.015892
dx2y2 : 0.026859
dxy : 0.021093
4 C s : 2.885672 s : 2.885672
pz : 0.967844 p : 3.050291
px : 1.030668
py : 1.051779
dz2 : 0.007559 d : 0.083611
dxz : 0.012910
dyz : 0.006497
dx2y2 : 0.030556
dxy : 0.026089
5 C s : 2.874816 s : 2.874816
pz : 0.993459 p : 3.088167
px : 1.037909
py : 1.056799
dz2 : 0.007681 d : 0.087003
dxz : 0.013662
dyz : 0.007172
dx2y2 : 0.031812
dxy : 0.026675
6 C s : 2.879547 s : 2.879547
pz : 0.964628 p : 3.066539
px : 1.045373
py : 1.056538
dz2 : 0.007809 d : 0.088694
dxz : 0.014724
dyz : 0.007011
dx2y2 : 0.032785
dxy : 0.026365
7 C s : 2.899618 s : 2.899618
pz : 1.001690 p : 3.103765
px : 1.048473
py : 1.053602
dz2 : 0.005066 d : 0.062610
dxz : 0.006257
dyz : 0.006214
dx2y2 : 0.026797
dxy : 0.018277
8 C s : 2.847926 s : 2.847926
pz : 1.047592 p : 3.104065
px : 1.022352
py : 1.034121
dz2 : 0.022085 d : 0.085462
dxz : 0.015901
dyz : 0.008660
dx2y2 : 0.024742
dxy : 0.014073
9 C s : 2.880122 s : 2.880122
pz : 1.005962 p : 3.086770
px : 1.025497
py : 1.055312
dz2 : 0.008160 d : 0.084187
dxz : 0.012382
dyz : 0.010799
dx2y2 : 0.024505
dxy : 0.028341
10 H s : 0.906230 s : 0.906230
pz : 0.014064 p : 0.066663
px : 0.040544
py : 0.012055
11 H s : 0.899645 s : 0.899645
pz : 0.015003 p : 0.064335
px : 0.016348
py : 0.032985
12 H s : 0.899485 s : 0.899485
pz : 0.039123 p : 0.064166
px : 0.012373
py : 0.012669
13 H s : 0.906119 s : 0.906119
pz : 0.037717 p : 0.065011
px : 0.012693
py : 0.014601
14 H s : 0.905923 s : 0.905923
pz : 0.019921 p : 0.065418
px : 0.021945
py : 0.023552
15 H s : 0.894487 s : 0.894487
pz : 0.036771 p : 0.065161
px : 0.013423
py : 0.014967
16 H s : 0.907161 s : 0.907161
pz : 0.014449 p : 0.066823
px : 0.015182
py : 0.037193
17 H s : 0.904084 s : 0.904084
pz : 0.014196 p : 0.066646
px : 0.014251
py : 0.038199
18 H s : 0.904594 s : 0.904594
pz : 0.013176 p : 0.064360
px : 0.013646
py : 0.037539
19 H s : 0.907305 s : 0.907305
pz : 0.015390 p : 0.067342
px : 0.013411
py : 0.038542
20 H s : 0.903900 s : 0.903900
pz : 0.015748 p : 0.067591
px : 0.038689
py : 0.013154
21 H s : 0.897685 s : 0.897685
pz : 0.037785 p : 0.064854
px : 0.014698
py : 0.012370
22 H s : 0.901600 s : 0.901600
pz : 0.014243 p : 0.064662
px : 0.013364
py : 0.037055
23 H s : 0.905435 s : 0.905435
pz : 0.017561 p : 0.066774
px : 0.023660
py : 0.025552
*****************************
* MAYER POPULATION ANALYSIS *
*****************************
NA - Mulliken gross atomic population
ZA - Total nuclear charge
QA - Mulliken gross atomic charge
VA - Mayer's total valence
BVA - Mayer's bonded valence
FA - Mayer's free valence
ATOM NA ZA QA VA BVA FA
0 C 6.1045 6.0000 -0.1045 4.0323 4.0323 -0.0000
1 C 5.9209 6.0000 0.0791 3.9754 3.9754 -0.0000
2 C 6.0051 6.0000 -0.0051 4.0786 4.0786 0.0000
3 C 6.0801 6.0000 -0.0801 4.0805 4.0805 0.0000
4 C 6.0413 6.0000 -0.0413 3.9032 3.9032 0.0000
5 C 6.0012 6.0000 -0.0012 3.9187 3.9187 0.0000
6 C 6.0112 6.0000 -0.0112 4.0075 4.0075 0.0000
7 C 6.0564 6.0000 -0.0564 3.9076 3.9076 0.0000
8 C 5.9407 6.0000 0.0593 3.9270 3.9270 0.0000
9 C 6.0601 6.0000 -0.0601 4.0071 4.0071 0.0000
10 H 0.9983 1.0000 0.0017 0.9810 0.9810 -0.0000
11 H 0.9793 1.0000 0.0207 0.9776 0.9776 0.0000
12 H 0.9732 1.0000 0.0268 0.9793 0.9793 -0.0000
13 H 0.9752 1.0000 0.0248 0.9799 0.9799 0.0000
14 H 0.9787 1.0000 0.0213 0.9760 0.9760 0.0000
15 H 0.9753 1.0000 0.0247 0.9700 0.9700 0.0000
16 H 1.0048 1.0000 -0.0048 0.9916 0.9916 0.0000
17 H 1.0021 1.0000 -0.0021 1.0011 1.0011 -0.0000
18 H 1.0006 1.0000 -0.0006 0.9849 0.9849 0.0000
19 H 0.9752 1.0000 0.0248 0.9830 0.9830 0.0000
20 H 0.9676 1.0000 0.0324 0.9744 0.9744 0.0000
21 H 0.9682 1.0000 0.0318 0.9885 0.9885 0.0000
22 H 0.9801 1.0000 0.0199 0.9804 0.9804 -0.0000
23 H 0.9997 1.0000 0.0003 0.9801 0.9801 -0.0000
Mayer bond orders larger than 0.100000
B( 0-C , 1-C ) : 1.0403 B( 0-C , 9-C ) : 1.9227 B( 0-C , 10-H ) : 0.9537
B( 1-C , 2-C ) : 1.0896 B( 1-C , 11-H ) : 0.9188 B( 1-C , 12-H ) : 0.9078
B( 2-C , 3-C ) : 1.0803 B( 2-C , 13-H ) : 0.9215 B( 2-C , 14-H ) : 0.9168
B( 3-C , 4-C ) : 1.0040 B( 3-C , 8-C ) : 1.0354 B( 3-C , 15-H ) : 0.8858
B( 4-C , 5-C ) : 1.7834 B( 4-C , 7-C ) : 0.1434 B( 4-C , 16-H ) : 0.9550
B( 5-C , 6-C ) : 1.1307 B( 5-C , 17-H ) : 0.9423 B( 6-C , 7-C ) : 1.8730
B( 6-C , 18-H ) : 0.9586 B( 7-C , 19-H ) : 0.9450 B( 7-C , 20-H ) : 0.9428
B( 8-C , 9-C ) : 1.0351 B( 8-C , 21-H ) : 0.9093 B( 8-C , 22-H ) : 0.9176
B( 9-C , 23-H ) : 0.9541
-------
TIMINGS
-------
Total SCF time: 0 days 0 hours 0 min 1 sec
Total time .... 1.214 sec
Sum of individual times .... 1.078 sec ( 88.8%)
SCF preparation .... 0.426 sec ( 35.1%)
Fock matrix formation .... 0.567 sec ( 46.7%)
Startup .... 0.002 sec ( 0.3% of F)
Split-RI-J .... 0.220 sec ( 38.8% of F)
XC integration .... 0.445 sec ( 78.4% of F)
Basis function eval. .... 0.154 sec ( 34.7% of XC)
Density eval. .... 0.092 sec ( 20.8% of XC)
XC-Functional eval. .... 0.022 sec ( 5.1% of XC)
XC-Potential eval. .... 0.117 sec ( 26.2% of XC)
Diagonalization .... 0.000 sec ( 0.0%)
Density matrix formation .... 0.006 sec ( 0.5%)
Total Energy calculation .... 0.003 sec ( 0.3%)
Population analysis .... 0.028 sec ( 2.3%)
Orbital Transformation .... 0.006 sec ( 0.5%)
Orbital Orthonormalization .... 0.000 sec ( 0.0%)
DIIS solution .... 0.010 sec ( 0.8%)
SOSCF solution .... 0.031 sec ( 2.6%)
Finished LeanSCF after 1.3 sec
Maximum memory used throughout the entire LEANSCF-calculation: 13.7 MB
-------------------------------------------------------------------------------
DFT DISPERSION CORRECTION
DFTD4 V3.4.0
-------------------------------------------------------------------------------
The PBE functional is recognized
Active option DFTDOPT ... 5
------------------------- ----------------
Dispersion correction -0.023066132
------------------------- ----------------
------------------------- --------------------
FINAL SINGLE POINT ENERGY -388.653628426552
------------------------- --------------------
*** OPTIMIZATION RUN DONE ***
************************************************************
* Program running with 10 parallel MPI-processes *
* working on a common directory *
************************************************************
------------------------------------------------------------------------------
ORCA PROPERTY CALCULATIONS
------------------------------------------------------------------------------
GBWName ... orca.gbw
Number of atoms ... 24
Number of basis functions ... 210
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 ... 0.014284 -0.101440 0.035582
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 : -388.6305622943705771 Eh
Basis : AO
X Y Z
Electronic contribution: -0.003194093 -1.351219522 -0.134091676
Nuclear contribution : -0.185787410 1.319395250 0.045836705
-----------------------------------------
Total Dipole Moment : -0.188981503 -0.031824272 -0.088254972
-----------------------------------------
Magnitude (a.u.) : 0.210987518
Magnitude (Debye) : 0.536287651
--------------------
Rotational spectrum
--------------------
Rotational constants in cm-1: 0.122115 0.019198 0.017360
Rotational constants in MHz : 3660.927275 575.549496 520.450132
Dipole components along the rotational axes:
x,y,z [a.u.] : -0.200719 0.002667 0.064965
x,y,z [Debye]: -0.510188 0.006779 0.165127
Dipole moment calculation done in 0.0 sec
Maximum memory used throughout the entire PROP-calculation: 10.8 MB
--------------------------------
SUGGESTED CITATIONS FOR THIS RUN
--------------------------------
Below you find a list of papers that are relevant to this ORCA run
We neither can nor want to force you to cite these papers, but we appreciate if you do
You receive ORCA, which is the product of decades of hard work by many enthusiastic individuals, for free
The only thing we kindly ask in return is that you cite our papers,
We deeply appreciate it, if you show your appreciation for ORCA by not just citing the generic ORCA reference.
Please note that relegating all ORCA citations to the supporting information does *not* help us.
SI sections are not indexed - citations you put there will not count into any citation statistics
But we need these citations in order to attract the funding resources that allow us to do what we are doing
Therefore, if you are a happy ORCA user, please consider citing a few of the papers listed below in the main body of your paper
In addition to the list printed below, the program has created the file orca.bibtex that contains the list in bibtex format
You can import this file easily into all common literature databanks and citation aid programs
List of essential papers. We consider these as the minimum necessary citations
1. Neese, F.
Software update: the ORCA program system, version 6.0
WIRES Comput. Molec. Sci. 2025 15(1), e70019
doi.org/10.1002/wcms.7019
List of papers to cite with high priority. The work reported in these papers was absolutely
necessary for this run to complete.
Our perspective: the developers of density functionals and basis sets usually get cited in chemistry papers
Good! But without the algorithms to do something with them, the functionals or basis sets would not do anything.
Hence, in our opinion, the algorithm design and method developments papers are equally worthy of getting cited
1. Neese, F.
An improvement of the resolution of the identity approximation for the formation of the Coulomb matrix
J. Comp. Chem. 2003 24(14), 1740-1747
doi.org/10.1002/jcc.10318
2. Caldeweyher, E.; Bannwarth, C.; Grimme, S.
Extension of the D3 dispersion coefficient model
J. Chem. Phys. 2017 147 , 034112
doi.org/10.1063/1.4993215
3. Caldeweyher, E.; Ehlert, S.; Hansen, A.; Neugebauer, H.; Spicher, S.; Bannwarth, C.; Grimme, S.
A generally applicable atomic-charge dependent London dispersion correction
J. Chem. Phys. 2019 150 , 154122
doi.org/10.1063/1.5090222
4. Caldeweyher, E.; Mewes, J.; Ehlert, S.; Grimme, S.
Extension and evaluation of the D4 London-dispersion model for periodic systems
Phys. Chem. Chem. Phys. 2020 22(16), 8499-8512
doi.org/10.1039/D0CP00502A
5. Neese, F.
The SHARK Integral Generation and Digestion System
J. Comp. Chem. 2022 44(3), 381
doi.org/10.1002/jcc.26942
6. Wittmann, L.; Gordiy, I.; Friede, M.; Helmich-Paris, B.; Grimme, S.; Hansen, A.; Bursch, M.
Extension of the D3 and D4 London Dispersion Corrections to the full Actinides Series
Phys. Chem. Chem. Phys. 2024 26(32), 21379-21394
doi.org/10.1039/D4CP01514B
List of suggested additional citations. These are papers that are important in the 'surrounding' of
of this run, or papers that preceded the highly important papers. If you like your results we are grateful for a citation.
1. Neese, F.
The ORCA program system
WIRES Comput. Molec. Sci. 2012 2(1), 73-78
doi.org/10.1002/wcms.81
2. Neese, F.
Software update: the ORCA program system, version 4.0
WIRES Comput. Molec. Sci. 2018 8(1), 1-6
doi.org/10.1002/wcms.1327
3. Neese, F.; Wennmohs, F.; Becker, U.; Riplinger, C.
The ORCA quantum chemistry program package
J. Chem. Phys. 2020 152(22), 224108
doi.org/10.1063/5.0004608
4. Neese, F.
Software update: The ORCA program system—Version 5.0
WIRES Comput. Molec. Sci. 2022 12(1), e1606
doi.org/10.1002/wcms.1606
List of optional additional citations
1. Neese, F.
Approximate second-order SCF convergence for spin unrestricted wavefunctions
Chem. Phys. Lett. 2000 325(1-3), 93-98
doi.org/10.1016/s0009-2614(00)00662-x
Timings for individual modules:
Sum of individual times ... 67.443 sec (= 1.124 min)
Startup calculation ... 13.906 sec (= 0.232 min) 20.6 %
SCF iterations ... 35.330 sec (= 0.589 min) 52.4 %
Property calculations ... 0.659 sec (= 0.011 min) 1.0 %
SCF Gradient evaluation ... 17.488 sec (= 0.291 min) 25.9 %
Geometry relaxation ... 0.061 sec (= 0.001 min) 0.1 %
****ORCA TERMINATED NORMALLY****
TOTAL RUN TIME: 0 days 0 hours 1 minutes 16 seconds 109 msec
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