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*****************
* O R C A *
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,#####'' ,,,,##########,,,, '''####''' '####
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,#'' '''#######################'''
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,#' '#, ## ## ,#' '#, #''# ,####, ,#,
## ## ## ,#' ## #' '# #' ,# #
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'#, ,#' ## ## '#, ,#' ,# #, #, # #
'#######' ## ## '#######' #' '# '####' # #
#########################################################
# -***- #
# Department of theory and spectroscopy #
# #
# Frank Neese #
# #
# Directorship, Architecture, Infrastructure #
# SHARK, DRIVERS #
# Core code/Algorithms in most modules #
# #
# Max Planck Institute fuer Kohlenforschung #
# Kaiser Wilhelm Platz 1 #
# D-45470 Muelheim/Ruhr #
# Germany #
# #
# All rights reserved #
# -***- #
#########################################################
Program Version 6.1.0 - RELEASE -
(GIT: $679e74b$)
($2025-06-10 18:02:51 +0200$)
With contributions from (in alphabetic order):
[Max-Planck-Institut fuer Kohlenforschung]
Daniel Aravena : Magnetic Suceptibility
Michael Atanasov : Ab Initio Ligand Field Theory (pilot matlab implementation)
Alexander A. Auer : GIAO ZORA, VPT2 properties, NMR spectrum
Ute Becker : All parallelization in ORCA, NUMFREQ, NUMCALC
Giovanni Bistoni : ED, misc. LED, open-shell LED, HFLD
Dmytro Bykov : pre 5.0 version of the SCF Hessian
Marcos Casanova-Páez : Triplet and SCS-CIS(D). UHF-(DLPNO)-IP/EA/STEOM-CCSD. UHF-CVS-IP/STEOM-CCSD
Vijay G. Chilkuri : MRCI spin determinant printing, contributions to CSF-ICE
Pauline Colinet : FMM embedding
Dipayan Datta : RHF DLPNO-CCSD density
Achintya Kumar Dutta : EOM-CC, STEOM-CC
Nicolas Foglia : Exact transition moments, OPA infrastructure, MCD improvements
Dmitry Ganyushin : Spin-Orbit,Spin-Spin,Magnetic field MRCI
Miquel Garcia-Rates : C-PCM and meta-GGA Hessian, CCSD/C-PCM, Gaussian charge scheme
Tiago L. C. Gouveia : GS-ROHF, GS-ROCIS
Yang Guo : DLPNO-NEVPT2, F12-NEVPT2, CIM, IAO-localization
Andreas Hansen : Spin unrestricted coupled pair/coupled cluster methods
Ingolf Harden : AUTO-CI MPn and infrastructure
Benjamin Helmich-Paris : MC-RPA, TRAH-(SCF,CASSCF), AVAS, COSX integrals, SCF dyn. polar., MC-PDFT, srDFT
Lee Huntington : MR-EOM, pCC
Robert Izsak : Overlap fitted RIJCOSX, COSX-SCS-MP3, EOM
Riya Kayal : Wick's Theorem for AUTO-CI, AUTO-CI UHF-CCSDT
Emily Kempfer : AUTO-CI RHF CISDT and CCSDT, approximate NEVPT4
Christian Kollmar : KDIIS, OOCD, Brueckner-CCSD(T), CCSD density, CASPT2, CASPT2-K, improved NEVPT2
Axel Koslowski : Symmetry handling
Simone Kossmann : meta-GGA functionals, TD-DFT gradient, OOMP2, (MP2 Hessian; deprecated post 5.0)
Lucas Lang : DCDCAS, Hyperfine gauge corrections, ICE-SOC+SSC
Marvin Lechner : AUTO-CI (C++ implementation), FIC-MRCC
Spencer Leger : CASSCF response
Dagmar Lenk : GEPOL surface, SMD, ORCA-2-JSON
Dimitrios Liakos : Extrapolation schemes; Compound Job, Property file
Dimitrios Manganas : Further ROCIS development; embedding schemes. LFT, Crystal Embedding
Dimitrios Pantazis : SARC Basis sets
Anastasios Papadopoulos: AUTO-CI, single reference methods and gradients
Taras Petrenko : pre 6.0 DFT Hessian and TD-DFT gradient, ECA, NRVS
Petra Pikulova : Analytic Raman intensities
Peter Pinski : DLPNO-MP2, DLPNO-MP2 Gradient
Shashank Vittal Rao : ES-AILFT, MagRelax
Christoph Reimann : Effective Core Potentials
Marius Retegan : Local ZFS, SOC
Christoph Riplinger : Optimizer, TS searches, QM/MM, DLPNO-CCSD(T), (RO)-DLPNO pert. Triples
Michael Roemelt : Original ROCIS implementation, recursive CI coupling coefficients
Masaaki Saitow : Open-shell DLPNO-CCSD energy and density
Barbara Sandhoefer : DKH picture change effects
Yorick L. A. Schmerwitz: GMF and freeze-and-release deltaSCF, NEB S-IDPP initial path
Kantharuban Sivalingam : CASSCF convergence/infrastructure, NEVPT2, NEVPT3, NEVPT4(SD), FIC-MRCI and CEPA variants
Bernardo de Souza : ESD, SOC TD-DFT
Georgi L. Stoychev : AutoAux, RI-MP2 NMR, DLPNO-MP2 response, X2C
Van Anh Tran : RI-MP2 g-tensors
Willem Van den Heuvel : Paramagnetic NMR
Zikuan Wang : NOTCH, Electric field optimization
Frank Wennmohs : Technical directorship and infrastructure
Hang Xu : AUTO-CI-Response properties
[FACCTs GmbH]
Markus Bursch, Nicolas Foglia, Miquel Garcia-Rates, Ingolf Harden, Hagen Neugebauer, Anastasios Papadopoulos,
Christoph Riplinger, Bernardo de Souza, Georgi L. Stoychev
APM, various basis sets, CI-OPT, improved COSX, DLPNO-Multilevel,
DOCKER, DRACO, updates on ESD, Fragmentator, GOAT, IRC, LR-CPCM, L-BFGS, MBIS, meta-GGA TD-DFT gradient, ML-optimized integration grids,
MM, NACMEs, nearIR, NEB, NEB-TS, NL-DFT gradient (VV10), 2- and 3-layer-ONIOM, interface openCOSMO-RS, QMMM,
Crystal-QMMM, RESP, rigid body optimization, SF, symmetry and pop. for TD-DFT, various functionals, SOLVATOR
[Other institutions]
V. Asgeirsson : NEB
Christoph Bannwarth : sTDA-DFT, sTD-DFT, PBEh-3c, B97-3c, D3
Giovanni Bistoni : ETS/NOCV, ADLD/ADEX, COVALED
Martin Brehm : Molecular dynamics
Ronald Cardenas : ETS/NOCV
Martina Colucci : COVALED
Sebastian Ehlert : rSCAN, r2SCAN, r2SCAN-3c, D4, dhf basis sets
Marvin Friede : D4 for Fr, Ra, Ac-Lr
Lars Goerigk : TD-DFT with DH, B97 family of functionals
Stefan Grimme : VdW corrections, initial TS optimization, DFT functionals, gCP, sTDA/sTD-DF
Waldemar Hujo : DFT-NL
H. Jonsson : NEB
Holger Kruse : gCP
Marcel Mueller : wB97X-3c, vDZP basis set
Hagen Neugebauer : wr2SCAN, Native XTB
Gianluca Regni : ADLD/ADEX
Tobias Risthaus : pre 6.0 range-separated hybrid DFT and stability analysis
Lukas Wittmann : regularized MP2, r2SCAN double-hybrids, wr2SCAN
We gratefully acknowledge several colleagues who have allowed us to
interface, adapt or use parts of their codes:
Ed Valeev, F. Pavosevic, A. Kumar : LibInt (2-el integral package), F12 methods
Garnet Chan, S. Sharma, J. Yang, R. Olivares : DMRG
Ulf Ekstrom : XCFun DFT Library
Mihaly Kallay : mrcc (arbitrary order and MRCC methods)
Frank Weinhold : gennbo (NPA and NBO analysis)
Simon Mueller : openCOSMO-RS
Christopher J. Cramer and Donald G. Truhlar : smd solvation model
S Lehtola, MJT Oliveira, MAL Marques : LibXC Library
Liviu Ungur et al : ANISO software
Your calculation uses the libint2 library for the computation of 2-el integrals
For citations please refer to: http://libint.valeyev.net
Your ORCA version has been built with support for libXC version: 7.0.0
For citations please refer to: https://libxc.gitlab.io
This ORCA versions uses:
CBLAS interface : Fast vector & matrix operations
LAPACKE interface : Fast linear algebra routines
SCALAPACK package : Parallel linear algebra routines
Shared memory : Shared parallel matrices
BLAS/LAPACK : OpenBLAS 0.3.29 USE64BITINT DYNAMIC_ARCH NO_AFFINITY SapphireRapids SINGLE_THREADED
Core in use : SapphireRapids
Copyright (c) 2011-2014, The OpenBLAS Project
***********************************
* Starting time: Thu Aug 27 13:10:10 2026
* Host name: algochem-pc1
* Process ID: 42919
* Working dir.: /home/kilian/NMRProject/Butadien/p_{0,9}
***********************************
***************************************
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 .... 116
-----------------------------------------------------------------
Redundant Internal Coordinates
-----------------------------------------------------------------
Definition Initial Value Approx d2E/dq
-----------------------------------------------------------------
1. B(C 1,C 0) 1.4887 0.434826
2. B(C 2,C 1) 1.4952 0.424551
3. B(C 3,C 2) 1.5140 0.396172
4. B(C 4,C 3) 1.4824 0.445022
5. B(C 5,C 4) 1.3314 0.774844
6. B(C 6,C 3) 1.5359 0.365587
7. B(C 7,C 6) 1.4625 0.478657
8. B(C 8,C 7) 1.3300 0.778800
9. B(C 9,C 6) 1.4972 0.421455
10. B(C 9,C 0) 1.3314 0.774790
11. B(H 10,C 0) 1.0785 0.375597
12. B(H 11,C 1) 1.1279 0.313261
13. B(H 12,C 1) 1.1098 0.334814
14. B(H 13,C 2) 1.1151 0.328361
15. B(H 14,C 2) 1.1075 0.337690
16. B(H 15,C 3) 1.0954 0.352976
17. B(H 16,C 4) 1.0880 0.362813
18. B(H 17,C 5) 1.0857 0.365891
19. B(H 18,C 5) 1.0859 0.365607
20. B(H 19,C 6) 1.1102 0.334359
21. B(H 20,C 7) 1.1022 0.344352
22. B(H 21,C 8) 1.0952 0.353279
23. B(H 22,C 8) 1.0835 0.368741
24. B(H 23,C 9) 1.1017 0.344996
25. A(C 1,C 0,H 10) 116.8629 0.334880
26. A(C 9,C 0,H 10) 119.9485 0.369223
27. A(C 1,C 0,C 9) 123.1886 0.423917
28. A(C 2,C 1,H 12) 107.0111 0.327272
29. A(C 0,C 1,H 12) 111.6579 0.328565
30. A(H 11,C 1,H 12) 109.6489 0.281377
31. A(C 2,C 1,H 11) 109.9338 0.323711
32. A(C 0,C 1,H 11) 104.3240 0.324985
33. A(C 0,C 1,C 2) 114.2358 0.381284
34. A(H 13,C 2,H 14) 107.4773 0.283814
35. A(C 3,C 2,H 14) 107.6057 0.324025
36. A(C 1,C 2,H 14) 113.4686 0.327734
37. A(C 1,C 2,C 3) 110.1835 0.375190
38. A(C 1,C 2,H 13) 111.7081 0.326225
39. A(C 3,C 2,H 13) 106.0369 0.322539
40. A(C 6,C 3,H 15) 108.4857 0.322114
41. A(C 4,C 3,H 15) 113.0399 0.332722
42. A(C 4,C 3,C 6) 111.0339 0.373044
43. A(C 2,C 3,C 4) 109.6752 0.378256
44. A(C 2,C 3,C 6) 104.0417 0.365666
45. A(C 2,C 3,H 15) 110.1825 0.326392
46. A(C 5,C 4,H 16) 121.3046 0.367040
47. A(C 3,C 4,H 16) 117.1563 0.334243
48. A(C 3,C 4,C 5) 121.5391 0.425683
49. A(C 4,C 5,H 18) 118.5040 0.367523
50. A(C 4,C 5,H 17) 117.6644 0.367572
51. A(H 17,C 5,H 18) 123.8316 0.292267
52. A(C 3,C 6,C 7) 112.8549 0.377767
53. A(C 7,C 6,C 9) 113.3491 0.387213
54. A(C 3,C 6,C 9) 102.5949 0.369567
55. A(C 9,C 6,H 19) 108.8079 0.326805
56. A(C 7,C 6,H 19) 108.8383 0.333755
57. A(C 3,C 6,H 19) 110.2250 0.319272
58. A(C 8,C 7,H 20) 119.4960 0.364089
59. A(C 6,C 7,H 20) 118.3702 0.335391
60. A(C 6,C 7,C 8) 122.1338 0.431677
61. A(H 21,C 8,H 22) 123.3635 0.291049
62. A(C 7,C 8,H 22) 120.5062 0.368383
63. A(C 7,C 8,H 21) 116.1303 0.365688
64. A(C 0,C 9,C 6) 118.0075 0.421557
65. A(C 6,C 9,H 23) 121.1523 0.328496
66. A(C 0,C 9,H 23) 120.8402 0.363884
67. D(H 11,C 1,C 0,C 9) -105.9865 0.013957
68. D(H 12,C 1,C 0,C 9) 135.6671 0.013957
69. D(H 11,C 1,C 0,H 10) 74.0123 0.013957
70. D(C 2,C 1,C 0,H 10) -165.9328 0.013957
71. D(C 2,C 1,C 0,C 9) 14.0685 0.013957
72. D(C 3,C 2,C 1,H 11) 136.4995 0.014255
73. D(H 13,C 2,C 1,H 12) 137.9219 0.014255
74. D(H 13,C 2,C 1,H 11) 18.9092 0.014255
75. D(H 13,C 2,C 1,C 0) -97.9544 0.014255
76. D(C 3,C 2,C 1,C 0) 19.6359 0.014255
77. D(C 3,C 2,C 1,H 12) -104.4878 0.014255
78. D(C 6,C 3,C 2,C 1) -63.9432 0.012462
79. D(C 4,C 3,C 2,H 14) 53.0376 0.012462
80. D(C 4,C 3,C 2,H 13) -61.7375 0.012462
81. D(C 6,C 3,C 2,H 14) 171.8762 0.012462
82. D(C 6,C 3,C 2,H 13) 57.1010 0.012462
83. D(C 4,C 3,C 2,C 1) 177.2182 0.012462
84. D(H 16,C 4,C 3,C 6) -59.9990 0.014609
85. D(H 16,C 4,C 3,C 2) 54.4301 0.014609
86. D(C 5,C 4,C 3,H 15) -2.1874 0.014609
87. D(C 5,C 4,C 3,C 6) 120.0003 0.014609
88. D(C 5,C 4,C 3,C 2) -125.5706 0.014609
89. D(H 18,C 5,C 4,H 16) -0.0009 0.043095
90. D(H 18,C 5,C 4,C 3) 179.9998 0.043095
91. D(H 17,C 5,C 4,H 16) 179.9992 0.043095
92. D(H 17,C 5,C 4,C 3) -0.0001 0.043095
93. D(C 9,C 6,C 3,C 2) 75.2254 0.010700
94. D(C 7,C 6,C 3,H 15) 80.2643 0.010700
95. D(C 7,C 6,C 3,C 4) -44.5336 0.010700
96. D(C 9,C 6,C 3,C 4) -166.8694 0.010700
97. D(C 7,C 6,C 3,C 2) -162.4388 0.010700
98. D(C 9,C 6,C 3,H 15) -42.0714 0.010700
99. D(H 20,C 7,C 6,C 9) 59.9992 0.016894
100. D(H 20,C 7,C 6,C 3) -56.0851 0.016894
101. D(C 8,C 7,C 6,H 19) 1.2175 0.016894
102. D(C 8,C 7,C 6,C 9) -120.0013 0.016894
103. D(C 8,C 7,C 6,C 3) 123.9145 0.016894
104. D(H 22,C 8,C 7,H 20) -0.0012 0.043582
105. D(H 22,C 8,C 7,C 6) 179.9993 0.043582
106. D(H 21,C 8,C 7,H 20) 179.9996 0.043582
107. D(H 21,C 8,C 7,C 6) 0.0001 0.043582
108. D(H 23,C 9,C 6,C 7) 13.8550 0.013132
109. D(H 23,C 9,C 6,C 3) 135.8556 0.013132
110. D(C 0,C 9,C 6,H 19) 72.6187 0.013132
111. D(C 0,C 9,C 6,C 7) -166.1454 0.013132
112. D(C 0,C 9,C 6,C 3) -44.1448 0.013132
113. D(H 23,C 9,C 0,H 10) 0.0009 0.043088
114. D(H 23,C 9,C 0,C 1) 179.9996 0.043088
115. D(C 6,C 9,C 0,H 10) -179.9987 0.043088
116. D(C 6,C 9,C 0,C 1) 0.0000 0.043088
-----------------------------------------------------------------
Number of atoms .... 24
Number of degrees of freedom .... 116
*************************************************************
* GEOMETRY OPTIMIZATION CYCLE 1 *
*************************************************************
---------------------------------
CARTESIAN COORDINATES (ANGSTROEM)
---------------------------------
C 0.922975 2.160207 0.616854
C -0.462402 2.443410 0.151378
C -1.231160 1.229481 -0.262086
C -0.604098 -0.013610 0.332685
C -1.412779 -1.202267 -0.028599
C -1.878543 -2.035901 0.899179
C 0.787077 -0.075688 -0.315170
C 1.407260 -1.395506 -0.203627
C 1.823407 -2.073949 -1.269226
C 1.535623 0.995357 0.415630
H 1.433156 2.953629 1.139755
H -0.324857 3.130891 -0.732183
H -1.060524 2.955771 0.933320
H -1.211512 1.085593 -1.367706
H -2.293063 1.251883 0.051594
H -0.478524 0.106894 1.414210
H -1.610440 -1.365696 -1.085893
H -1.645849 -1.816346 1.936628
H -2.465746 -2.891457 0.579292
H 0.723319 0.200884 -1.388465
H 1.529313 -1.833649 0.800324
H 1.675187 -1.587189 -2.239056
H 2.279534 -3.050271 -1.156026
H 2.562645 0.827530 0.777187
----------------------------
CARTESIAN COORDINATES (A.U.)
----------------------------
NO LB ZA FRAG MASS X Y Z
0 C 6.0000 0 12.011 1.744170 4.082200 1.165685
1 C 6.0000 0 12.011 -0.873813 4.617376 0.286063
2 C 6.0000 0 12.011 -2.326555 2.323382 -0.495271
3 C 6.0000 0 12.011 -1.141580 -0.025719 0.628684
4 C 6.0000 0 12.011 -2.669765 -2.271955 -0.054044
5 C 6.0000 0 12.011 -3.549932 -3.847295 1.699202
6 C 6.0000 0 12.011 1.487360 -0.143030 -0.595585
7 C 6.0000 0 12.011 2.659336 -2.637124 -0.384799
8 C 6.0000 0 12.011 3.445740 -3.919196 -2.398490
9 C 6.0000 0 12.011 2.901907 1.880952 0.785427
10 H 1.0000 0 1.008 2.708272 5.581550 2.153825
11 H 1.0000 0 1.008 -0.613891 5.916527 -1.383625
12 H 1.0000 0 1.008 -2.004100 5.585598 1.763719
13 H 1.0000 0 1.008 -2.289426 2.051473 -2.584590
14 H 1.0000 0 1.008 -4.333261 2.365716 0.097499
15 H 1.0000 0 1.008 -0.904279 0.202000 2.672470
16 H 1.0000 0 1.008 -3.043291 -2.580791 -2.052040
17 H 1.0000 0 1.008 -3.110204 -3.432397 3.659697
18 H 1.0000 0 1.008 -4.659585 -5.464062 1.094703
19 H 1.0000 0 1.008 1.366875 0.379616 -2.623819
20 H 1.0000 0 1.008 2.889983 -3.465094 1.512393
21 H 1.0000 0 1.008 3.165645 -2.999353 -4.231203
22 H 1.0000 0 1.008 4.307695 -5.764177 -2.184573
23 H 1.0000 0 1.008 4.842697 1.563805 1.468671
--------------------------------
INTERNAL COORDINATES (ANGSTROEM)
--------------------------------
C 0 0 0 0.000000000000 0.00000000 0.00000000
C 1 0 0 1.488670977051 0.00000000 0.00000000
C 2 1 0 1.495180577355 114.23582101 0.00000000
C 3 2 1 1.514012724044 110.18353925 19.63586422
C 4 3 2 1.482361815505 109.67523435 177.21821948
C 5 4 3 1.331410442702 121.53910038 234.42942916
C 4 3 2 1.535883348348 104.04174837 296.05679702
C 7 4 3 1.462528067239 112.85494652 197.56116770
C 8 7 4 1.330024232358 122.13384290 123.91445176
C 1 2 3 1.331429379494 123.18857303 14.06847023
H 1 2 3 1.078530749977 116.86288969 194.06721499
H 2 1 3 1.127931200520 104.32397628 239.94505268
H 2 1 3 1.109818459285 111.65792722 121.59867206
H 3 2 1 1.115116758393 111.70814511 262.04560382
H 3 2 1 1.107490394276 113.46864092 140.36057811
H 4 3 2 1.095438893374 110.18251517 52.17014016
H 5 4 3 1.087956576063 117.15633371 54.43008814
H 6 5 4 1.085657092853 117.66441452 0.00000000
H 6 5 4 1.085868834212 118.50398395 179.99978658
H 7 4 3 1.110188862659 110.22495380 319.48021379
H 8 7 4 1.102172324847 118.37017110 303.91493047
H 9 8 7 1.095205320887 116.13033273 0.00000000
H 9 8 7 1.083545443354 120.50619268 179.99927379
H 10 1 2 1.101663993540 120.84021278 179.99963496
---------------------------
INTERNAL COORDINATES (A.U.)
---------------------------
C 0 0 0 0.000000000000 0.00000000 0.00000000
C 1 0 0 2.813180450143 0.00000000 0.00000000
C 2 1 0 2.825481811960 114.23582101 0.00000000
C 3 2 1 2.861069411715 110.18353925 19.63586422
C 4 3 2 2.801257862686 109.67523435 177.21821948
C 5 4 3 2.516001108550 121.53910038 234.42942916
C 4 3 2 2.902398902029 104.04174837 296.05679702
C 7 4 3 2.763777510255 112.85494652 197.56116770
C 8 7 4 2.513381550635 122.13384290 123.91445176
C 1 2 3 2.516036893901 123.18857303 14.06847023
H 1 2 3 2.038127744469 116.86288969 194.06721499
H 2 1 3 2.131481066888 104.32397628 239.94505268
H 2 1 3 2.097252946418 111.65792722 121.59867206
H 3 2 1 2.107265280708 111.70814511 262.04560382
H 3 2 1 2.092853541130 113.46864092 140.36057811
H 4 3 2 2.070079504923 110.18251517 52.17014016
H 5 4 3 2.055939974357 117.15633371 54.43008814
H 6 5 4 2.051594580841 117.66441452 0.00000000
H 6 5 4 2.051994714022 118.50398395 179.99978658
H 7 4 3 2.097952907356 110.22495380 319.48021379
H 8 7 4 2.082803846348 118.37017110 303.91493047
H 9 8 7 2.069638116890 116.13033273 0.00000000
H 9 8 7 2.047604141597 120.50619268 179.99927379
H 10 1 2 2.081843239392 120.84021278 179.99963496
---------------------
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 ... 4893
Total number of primitive shell pairs ... 18317
Primitive shell pairs kept ... 12328
la=0 lb=0: 1609 shell pairs
la=1 lb=0: 1834 shell pairs
la=1 lb=1: 547 shell pairs
la=2 lb=0: 538 shell pairs
la=2 lb=1: 312 shell pairs
la=2 lb=2: 53 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= 519.423440964205 Eh
Diagonalization of the overlap matrix:
Smallest eigenvalue ... 4.382e-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 ... 104364
Total number of batches ... 1643
Average number of points per batch ... 63
Average number of grid points per atom ... 4348
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 .... 519.4234409642 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 = 73.992072006
EX = -55.277158564
EC = -2.431798660
EX+EC = -57.708957224
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 0.6 sec
Maximum memory used throughout the entire GUESS-calculation: 12.5 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 -388.3525607663455048 0.00e+00 9.50e-03 6.18e-02 1.31e-01 0.700 0.1
2 -388.4670909409087471 -1.15e-01 7.13e-03 3.89e-02 6.58e-02 0.700 0.1
***Turning on AO-DIIS***
3 -388.5097193753566671 -4.26e-02 2.94e-03 1.73e-02 2.35e-02 0.700 0.1
4 -388.5342833678955685 -2.46e-02 4.73e-03 3.19e-02 8.69e-03 0.000 0.1
5 -388.5886482078479958 -5.44e-02 1.15e-03 9.65e-03 5.71e-03 0.000 0.1
*** Initializing SOSCF ***
---------------------------------------S-O-S-C-F--------------------------------------
Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec)
--------------------------------------------------------------------------------------
6 -388.5890964279310538 -4.48e-04 4.30e-04 3.65e-03 1.25e-03 0.1
*** Restarting incremental Fock matrix formation ***
7 -388.5891255443046930 -2.91e-05 3.06e-04 3.38e-03 2.75e-04 0.1
8 -388.5891205155623993 5.03e-06 1.16e-04 1.26e-03 8.92e-04 0.1
9 -388.5891284897996911 -7.97e-06 1.26e-04 8.36e-04 1.88e-04 0.1
10 -388.5891278026759892 6.87e-07 6.06e-05 3.59e-04 1.25e-04 0.1
11 -388.5891292361307023 -1.43e-06 3.30e-05 3.13e-04 5.78e-05 0.1
12 -388.5891290552259534 1.81e-07 2.01e-05 2.17e-04 1.13e-04 0.1
13 -388.5891292872249778 -2.32e-07 6.19e-06 3.49e-05 3.96e-06 0.1
14 -388.5891292875920726 -3.67e-10 3.25e-06 2.52e-05 9.26e-06 0.1
**** Energy Check signals convergence ****
*****************************************************
* SUCCESS *
* SCF CONVERGED AFTER 14 CYCLES *
*****************************************************
**** ENERGY FILE WAS UPDATED (orca.en.tmp) ****
----------------
TOTAL SCF ENERGY
----------------
Total Energy : -388.58912929091616 Eh -10574.04778 eV
Components:
Nuclear Repulsion : 519.42344096420481 Eh 14134.23040 eV
Electronic Energy : -908.01257025512098 Eh -24708.27818 eV
One Electron Energy: -1552.90042642587673 Eh -42256.56889 eV
Two Electron Energy: 644.88785617075575 Eh 17548.29070 eV
Virial components:
Potential Energy : -773.14646672941308 Eh -21038.38493 eV
Kinetic Energy : 384.55733743849697 Eh 10464.33715 eV
Virial Ratio : 2.01048424112585
DFT components:
N(Alpha) : 36.999978289699 electrons
N(Beta) : 36.999978289699 electrons
N(Total) : 73.999956579397 electrons
E(X) : -56.466887951120 Eh
E(C) : -2.442647905247 Eh
E(XC) : -58.909535856367 Eh
---------------
SCF CONVERGENCE
---------------
Last Energy change ... 3.6709e-10 Tolerance : 1.0000e-08
Last MAX-Density change ... 2.5235e-05 Tolerance : 1.0000e-07
Last RMS-Density change ... 3.2480e-06 Tolerance : 5.0000e-09
Last DIIS Error ... 1.2530e-03 Tolerance : 5.0000e-07
Last Orbital Gradient ... 9.2561e-06 Tolerance : 1.0000e-05
Last Orbital Rotation ... 1.6654e-05 Tolerance : 1.0000e-05
----------------
ORBITAL ENERGIES
----------------
NO OCC E(Eh) E(eV)
0 2.0000 -9.899291 -269.3734
1 2.0000 -9.898975 -269.3648
2 2.0000 -9.896352 -269.2934
3 2.0000 -9.892878 -269.1989
4 2.0000 -9.890534 -269.1351
5 2.0000 -9.889745 -269.1136
6 2.0000 -9.888387 -269.0767
7 2.0000 -9.887360 -269.0488
8 2.0000 -9.882799 -268.9246
9 2.0000 -9.881804 -268.8976
10 2.0000 -0.784012 -21.3340
11 2.0000 -0.710130 -19.3236
12 2.0000 -0.701685 -19.0938
13 2.0000 -0.654905 -17.8209
14 2.0000 -0.638812 -17.3830
15 2.0000 -0.559139 -15.2149
16 2.0000 -0.537451 -14.6248
17 2.0000 -0.499762 -13.5992
18 2.0000 -0.494905 -13.4671
19 2.0000 -0.462947 -12.5974
20 2.0000 -0.443082 -12.0569
21 2.0000 -0.415396 -11.3035
22 2.0000 -0.401749 -10.9321
23 2.0000 -0.383986 -10.4488
24 2.0000 -0.377174 -10.2634
25 2.0000 -0.372066 -10.1244
26 2.0000 -0.355336 -9.6692
27 2.0000 -0.347321 -9.4511
28 2.0000 -0.324725 -8.8362
29 2.0000 -0.316114 -8.6019
30 2.0000 -0.310117 -8.4387
31 2.0000 -0.289256 -7.8711
32 2.0000 -0.280712 -7.6386
33 2.0000 -0.277075 -7.5396
34 2.0000 -0.226659 -6.1677
35 2.0000 -0.221467 -6.0264
36 2.0000 -0.206011 -5.6059
37 0.0000 -0.024138 -0.6568
38 0.0000 -0.012285 -0.3343
39 0.0000 -0.008546 -0.2325
40 0.0000 0.032626 0.8878
41 0.0000 0.040784 1.1098
42 0.0000 0.068498 1.8639
43 0.0000 0.072698 1.9782
44 0.0000 0.073952 2.0123
45 0.0000 0.082241 2.2379
46 0.0000 0.092407 2.5145
47 0.0000 0.108490 2.9522
*Only the first 10 virtual orbitals were printed.
********************************
* MULLIKEN POPULATION ANALYSIS *
********************************
-----------------------
MULLIKEN ATOMIC CHARGES
-----------------------
0 C : -0.091767
1 C : 0.095994
2 C : 0.031001
3 C : -0.108591
4 C : 0.011628
5 C : -0.020610
6 C : 0.006046
7 C : -0.007714
8 C : -0.029155
9 C : -0.018391
10 H : -0.011806
11 H : 0.031109
12 H : 0.026531
13 H : 0.003537
14 H : 0.015893
15 H : 0.005350
16 H : -0.007696
17 H : 0.013789
18 H : 0.019727
19 H : 0.008668
20 H : -0.000789
21 H : 0.013893
22 H : 0.020857
23 H : -0.007505
Sum of atomic charges: 0.0000000
--------------------------------
MULLIKEN REDUCED ORBITAL CHARGES
--------------------------------
0 C s : 3.185382 s : 3.185382
pz : 0.991528 p : 2.872726
px : 0.967900
py : 0.913297
dz2 : 0.002450 d : 0.033659
dxz : 0.005489
dyz : 0.006628
dx2y2 : 0.009182
dxy : 0.009909
1 C s : 2.881385 s : 2.881385
pz : 0.989751 p : 2.988288
px : 0.955430
py : 1.043107
dz2 : 0.004356 d : 0.034333
dxz : 0.006817
dyz : 0.008087
dx2y2 : 0.007692
dxy : 0.007381
2 C s : 2.983665 s : 2.983665
pz : 1.007510 p : 2.950274
px : 1.002051
py : 0.940713
dz2 : 0.009164 d : 0.035061
dxz : 0.003096
dyz : 0.006332
dx2y2 : 0.009283
dxy : 0.007185
3 C s : 3.110968 s : 3.110968
pz : 1.005599 p : 2.953804
px : 0.944677
py : 1.003528
dz2 : 0.010173 d : 0.043819
dxz : 0.006673
dyz : 0.006439
dx2y2 : 0.010128
dxy : 0.010406
4 C s : 3.135570 s : 3.135570
pz : 0.915184 p : 2.819092
px : 0.946371
py : 0.957537
dz2 : 0.010087 d : 0.033709
dxz : 0.004749
dyz : 0.006966
dx2y2 : 0.006362
dxy : 0.005547
5 C s : 3.105027 s : 3.105027
pz : 0.927349 p : 2.891481
px : 0.997533
py : 0.966599
dz2 : 0.008069 d : 0.024102
dxz : 0.003900
dyz : 0.005848
dx2y2 : 0.002656
dxy : 0.003629
6 C s : 3.024909 s : 3.024909
pz : 0.995102 p : 2.925594
px : 0.948925
py : 0.981566
dz2 : 0.009765 d : 0.043451
dxz : 0.006335
dyz : 0.007427
dx2y2 : 0.009430
dxy : 0.010494
7 C s : 3.141609 s : 3.141609
pz : 0.927469 p : 2.831716
px : 0.947546
py : 0.956701
dz2 : 0.009278 d : 0.034388
dxz : 0.004738
dyz : 0.009621
dx2y2 : 0.005533
dxy : 0.005218
8 C s : 3.109895 s : 3.109895
pz : 0.955607 p : 2.895149
px : 1.009574
py : 0.929968
dz2 : 0.007929 d : 0.024111
dxz : 0.003853
dyz : 0.007076
dx2y2 : 0.002539
dxy : 0.002714
9 C s : 3.187674 s : 3.187674
pz : 0.974053 p : 2.797800
px : 0.857261
py : 0.966485
dz2 : 0.003904 d : 0.032917
dxz : 0.003689
dyz : 0.006753
dx2y2 : 0.010041
dxy : 0.008530
10 H s : 0.988387 s : 0.988387
pz : 0.007381 p : 0.023418
px : 0.006248
py : 0.009789
11 H s : 0.946638 s : 0.946638
pz : 0.009559 p : 0.022253
px : 0.005104
py : 0.007590
12 H s : 0.951188 s : 0.951188
pz : 0.008766 p : 0.022281
px : 0.006861
py : 0.006654
13 H s : 0.974495 s : 0.974495
pz : 0.012896 p : 0.021969
px : 0.004791
py : 0.004282
14 H s : 0.962210 s : 0.962210
pz : 0.005362 p : 0.021897
px : 0.012455
py : 0.004081
15 H s : 0.973478 s : 0.973478
pz : 0.013470 p : 0.021173
px : 0.003996
py : 0.003706
16 H s : 0.984552 s : 0.984552
pz : 0.013591 p : 0.023143
px : 0.004983
py : 0.004569
17 H s : 0.961947 s : 0.961947
pz : 0.013454 p : 0.024264
px : 0.005645
py : 0.005165
18 H s : 0.956237 s : 0.956237
pz : 0.005214 p : 0.024036
px : 0.007989
py : 0.010834
19 H s : 0.969806 s : 0.969806
pz : 0.012754 p : 0.021526
px : 0.004099
py : 0.004672
20 H s : 0.978206 s : 0.978206
pz : 0.012163 p : 0.022583
px : 0.004685
py : 0.005735
21 H s : 0.962159 s : 0.962159
pz : 0.012130 p : 0.023948
px : 0.005395
py : 0.006423
22 H s : 0.955160 s : 0.955160
pz : 0.004470 p : 0.023983
px : 0.006969
py : 0.012544
23 H s : 0.984887 s : 0.984887
pz : 0.005790 p : 0.022618
px : 0.012812
py : 0.004016
*******************************
* LOEWDIN POPULATION ANALYSIS *
*******************************
----------------------
LOEWDIN ATOMIC CHARGES
----------------------
0 C : -0.040817
1 C : -0.049468
2 C : -0.033935
3 C : -0.029873
4 C : -0.013272
5 C : -0.070371
6 C : -0.041863
7 C : -0.016121
8 C : -0.070567
9 C : -0.036591
10 H : 0.022498
11 H : 0.047467
12 H : 0.038602
13 H : 0.024526
14 H : 0.027942
15 H : 0.030675
16 H : 0.025040
17 H : 0.022101
18 H : 0.024603
19 H : 0.036611
20 H : 0.028287
21 H : 0.022408
22 H : 0.024486
23 H : 0.027633
-------------------------------
LOEWDIN REDUCED ORBITAL CHARGES
-------------------------------
0 C s : 2.866101 s : 2.866101
pz : 0.992394 p : 3.084624
px : 1.028343
py : 1.063887
dz2 : 0.006004 d : 0.090092
dxz : 0.012486
dyz : 0.016288
dx2y2 : 0.027336
dxy : 0.027978
1 C s : 2.832009 s : 2.832009
pz : 1.054549 p : 3.126928
px : 1.033172
py : 1.039206
dz2 : 0.010585 d : 0.090531
dxz : 0.017995
dyz : 0.021897
dx2y2 : 0.020326
dxy : 0.019728
2 C s : 2.838724 s : 2.838724
pz : 1.049191 p : 3.103687
px : 1.041013
py : 1.013484
dz2 : 0.024960 d : 0.091524
dxz : 0.007432
dyz : 0.014829
dx2y2 : 0.024287
dxy : 0.020016
3 C s : 2.835057 s : 2.835057
pz : 1.048713 p : 3.084764
px : 1.006621
py : 1.029430
dz2 : 0.027561 d : 0.110053
dxz : 0.016144
dyz : 0.015018
dx2y2 : 0.024930
dxy : 0.026400
4 C s : 2.875359 s : 2.875359
pz : 1.065764 p : 3.047402
px : 0.963568
py : 1.018069
dz2 : 0.027968 d : 0.090511
dxz : 0.012234
dyz : 0.020719
dx2y2 : 0.014290
dxy : 0.015301
5 C s : 2.884996 s : 2.884996
pz : 1.058010 p : 3.117670
px : 1.019487
py : 1.040172
dz2 : 0.023268 d : 0.067706
dxz : 0.010164
dyz : 0.017592
dx2y2 : 0.006057
dxy : 0.010624
6 C s : 2.830007 s : 2.830007
pz : 1.040174 p : 3.100068
px : 1.024370
py : 1.035524
dz2 : 0.026358 d : 0.111788
dxz : 0.015906
dyz : 0.017995
dx2y2 : 0.024686
dxy : 0.026843
7 C s : 2.874769 s : 2.874769
pz : 1.074074 p : 3.049206
px : 0.952241
py : 1.022890
dz2 : 0.026728 d : 0.092147
dxz : 0.011526
dyz : 0.026698
dx2y2 : 0.013364
dxy : 0.013830
8 C s : 2.887363 s : 2.887363
pz : 1.064310 p : 3.115670
px : 1.014637
py : 1.036723
dz2 : 0.023022 d : 0.067534
dxz : 0.009473
dyz : 0.021058
dx2y2 : 0.006335
dxy : 0.007646
9 C s : 2.876249 s : 2.876249
pz : 0.997974 p : 3.071400
px : 1.024395
py : 1.049031
dz2 : 0.009145 d : 0.088941
dxz : 0.009139
dyz : 0.016786
dx2y2 : 0.027983
dxy : 0.025889
10 H s : 0.906216 s : 0.906216
pz : 0.022564 p : 0.071286
px : 0.020494
py : 0.028229
11 H s : 0.889532 s : 0.889532
pz : 0.027990 p : 0.063002
px : 0.013226
py : 0.021786
12 H s : 0.896574 s : 0.896574
pz : 0.026001 p : 0.064824
px : 0.020110
py : 0.018712
13 H s : 0.911255 s : 0.911255
pz : 0.039183 p : 0.064218
px : 0.012080
py : 0.012955
14 H s : 0.906476 s : 0.906476
pz : 0.014637 p : 0.065582
px : 0.038062
py : 0.012884
15 H s : 0.900588 s : 0.900588
pz : 0.041740 p : 0.068737
px : 0.013302
py : 0.013695
16 H s : 0.906284 s : 0.906284
pz : 0.040205 p : 0.068676
px : 0.014677
py : 0.013795
17 H s : 0.907836 s : 0.907836
pz : 0.039222 p : 0.070064
px : 0.016370
py : 0.014471
18 H s : 0.905438 s : 0.905438
pz : 0.014790 p : 0.069959
px : 0.023612
py : 0.031557
19 H s : 0.897220 s : 0.897220
pz : 0.039222 p : 0.066170
px : 0.012592
py : 0.014356
20 H s : 0.905573 s : 0.905573
pz : 0.035535 p : 0.066140
px : 0.013408
py : 0.017197
21 H s : 0.908911 s : 0.908911
pz : 0.034555 p : 0.068681
px : 0.015429
py : 0.018696
22 H s : 0.905307 s : 0.905307
pz : 0.012282 p : 0.070208
px : 0.020623
py : 0.037303
23 H s : 0.904136 s : 0.904136
pz : 0.017558 p : 0.068231
px : 0.038622
py : 0.012051
*****************************
* 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 6.0918 6.0000 -0.0918 4.0262 4.0262 -0.0000
1 C 5.9040 6.0000 0.0960 3.9796 3.9796 -0.0000
2 C 5.9690 6.0000 0.0310 4.0547 4.0547 0.0000
3 C 6.1086 6.0000 -0.1086 4.0669 4.0669 0.0000
4 C 5.9884 6.0000 0.0116 4.0621 4.0621 -0.0000
5 C 6.0206 6.0000 -0.0206 3.9235 3.9235 -0.0000
6 C 5.9940 6.0000 0.0060 3.8656 3.8656 0.0000
7 C 6.0077 6.0000 -0.0077 4.0693 4.0693 0.0000
8 C 6.0292 6.0000 -0.0292 3.9348 3.9348 0.0000
9 C 6.0184 6.0000 -0.0184 3.9198 3.9198 0.0000
10 H 1.0118 1.0000 -0.0118 0.9827 0.9827 -0.0000
11 H 0.9689 1.0000 0.0311 0.9786 0.9786 0.0000
12 H 0.9735 1.0000 0.0265 0.9778 0.9778 -0.0000
13 H 0.9965 1.0000 0.0035 0.9883 0.9883 0.0000
14 H 0.9841 1.0000 0.0159 0.9820 0.9820 0.0000
15 H 0.9947 1.0000 0.0053 0.9926 0.9926 0.0000
16 H 1.0077 1.0000 -0.0077 0.9915 0.9915 -0.0000
17 H 0.9862 1.0000 0.0138 0.9849 0.9849 0.0000
18 H 0.9803 1.0000 0.0197 0.9746 0.9746 -0.0000
19 H 0.9913 1.0000 0.0087 0.9977 0.9977 0.0000
20 H 1.0008 1.0000 -0.0008 0.9896 0.9896 0.0000
21 H 0.9861 1.0000 0.0139 0.9867 0.9867 -0.0000
22 H 0.9791 1.0000 0.0209 0.9747 0.9747 -0.0000
23 H 1.0075 1.0000 -0.0075 0.9900 0.9900 0.0000
Mayer bond orders larger than 0.100000
B( 0-C , 1-C ) : 1.0678 B( 0-C , 9-C ) : 1.8745 B( 0-C , 10-H ) : 0.9651
B( 1-C , 2-C ) : 1.0864 B( 1-C , 11-H ) : 0.8965 B( 1-C , 12-H ) : 0.9169
B( 2-C , 3-C ) : 1.0570 B( 2-C , 13-H ) : 0.9085 B( 2-C , 14-H ) : 0.9292
B( 3-C , 4-C ) : 1.0548 B( 3-C , 6-C ) : 0.9609 B( 3-C , 15-H ) : 0.9033
B( 4-C , 5-C ) : 1.9851 B( 4-C , 16-H ) : 0.9481 B( 5-C , 17-H ) : 0.9440
B( 5-C , 18-H ) : 0.9364 B( 6-C , 7-C ) : 1.0443 B( 6-C , 9-C ) : 0.9682
B( 6-C , 19-H ) : 0.8788 B( 7-C , 8-C ) : 1.9949 B( 7-C , 20-H ) : 0.9518
B( 8-C , 21-H ) : 0.9367 B( 8-C , 22-H ) : 0.9398 B( 9-C , 23-H ) : 0.9708
-------
TIMINGS
-------
Total SCF time: 0 days 0 hours 0 min 2 sec
Total time .... 2.219 sec
Sum of individual times .... 2.112 sec ( 95.2%)
SCF preparation .... 0.424 sec ( 19.1%)
Fock matrix formation .... 1.511 sec ( 68.1%)
Startup .... 0.003 sec ( 0.2% of F)
Split-RI-J .... 0.552 sec ( 36.5% of F)
XC integration .... 0.987 sec ( 65.3% of F)
XC Preparation .... 0.000 sec ( 0.0% of XC)
Basis function eval. .... 0.293 sec ( 29.7% of XC)
Density eval. .... 0.185 sec ( 18.7% of XC)
XC-Functional eval. .... 0.048 sec ( 4.9% of XC)
XC-Potential eval. .... 0.219 sec ( 22.2% of XC)
Diagonalization .... 0.000 sec ( 0.0%)
Density matrix formation .... 0.019 sec ( 0.9%)
Total Energy calculation .... 0.010 sec ( 0.5%)
Population analysis .... 0.008 sec ( 0.4%)
Orbital Transformation .... 0.014 sec ( 0.6%)
Orbital Orthonormalization .... 0.000 sec ( 0.0%)
DIIS solution .... 0.072 sec ( 3.2%)
SOSCF solution .... 0.054 sec ( 2.4%)
Finished LeanSCF after 2.2 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 -0.025769159
------------------------- ----------------
------------------------- --------------------
FINAL SINGLE POINT ENERGY -388.614898450361
------------------------- --------------------
************************************************************
* 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 : 0.000224588 0.000479030 0.000164801
2 C : -0.000132401 0.000491639 0.000006110
3 C : -0.000356941 0.000316575 -0.000146598
4 C : -0.000204560 0.000011729 0.000090147
5 C : -0.000524964 -0.000333728 0.000009949
6 C : -0.000484446 -0.000440136 0.000265322
7 C : 0.000234872 -0.000013087 -0.000105806
8 C : 0.000480860 -0.000382234 -0.000083505
9 C : 0.000430290 -0.000423579 -0.000335665
10 C : 0.000446034 0.000276248 0.000170212
11 H : 0.000071534 0.000108480 0.000053540
12 H : -0.000030480 0.000133968 -0.000022931
13 H : -0.000048650 0.000125461 0.000027917
14 H : -0.000117056 0.000090258 -0.000084003
15 H : -0.000134633 0.000088508 -0.000014317
16 H : -0.000050027 -0.000001019 0.000061188
17 H : -0.000149729 -0.000095673 -0.000038887
18 H : -0.000099634 -0.000104344 0.000087386
19 H : -0.000072910 -0.000080213 0.000027331
20 H : 0.000082472 -0.000014993 -0.000068341
21 H : 0.000134736 -0.000118593 0.000019899
22 H : 0.000091271 -0.000096472 -0.000103365
23 H : 0.000061335 -0.000079224 -0.000040937
24 H : 0.000148438 0.000061399 0.000060552
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 ... 0.0018140966
RMS gradient ... 0.0002137933
MAX gradient ... 0.0005249639
------------------
CARTESIAN GRADIENT
------------------
1 C : 0.002073336 -0.006170709 -0.006674284
2 C : -0.002869224 -0.025621984 0.008065346
3 C : 0.015510738 0.014519788 0.007841450
4 C : 0.009911070 0.006962212 0.028944020
5 C : -0.002229003 -0.003406190 -0.012005691
6 C : 0.003232926 0.002606897 0.008880310
7 C : -0.008239475 -0.005538959 -0.014737943
8 C : -0.007710498 0.012046475 -0.007724914
9 C : 0.000348842 -0.001871596 0.002382663
10 C : -0.016301528 -0.002025733 0.005178895
11 H : -0.008250905 -0.012849058 -0.008393482
12 H : 0.008734615 -0.001522028 -0.009425837
13 H : -0.005804353 -0.008672012 0.000106270
14 H : 0.004216623 -0.002252547 -0.002635722
15 H : 0.001866303 -0.006280914 0.001675093
16 H : 0.001877904 0.004482992 -0.008990609
17 H : 0.001460079 0.001909300 0.010952104
18 H : 0.002037925 0.004990499 -0.012453951
19 H : 0.006477545 0.010388420 -0.005664316
20 H : 0.002402748 0.001947403 0.001909221
21 H : 0.000817246 -0.000950407 -0.003069704
22 H : -0.003351511 0.005788636 0.008901063
23 H : -0.005440988 0.010335172 0.005423858
24 H : -0.000770417 0.001184344 0.001516157
Difference to translation invariance:
: 0.0000000000 -0.0000000000 0.0000000000
Difference to rotation invariance:
: 0.0003780957 0.0001260786 -0.0000904305
Norm of the Cartesian gradient ... 0.0709012213
RMS gradient ... 0.0083557891
MAX gradient ... 0.0289440204
-------
TIMINGS
-------
Total SCF gradient time .... 0.731 sec
Densities .... 0.001 sec ( 0.1%)
One electron gradient .... 0.026 sec ( 3.6%)
RI-J Coulomb gradient .... 0.147 sec ( 20.1%)
XC gradient .... 0.524 sec ( 71.6%)
Maximum memory used throughout the entire SCFGRAD-calculation: 32.5 MB
------------------------------------------------------------------------------
ORCA GEOMETRY RELAXATION STEP
------------------------------------------------------------------------------
Reading the OPT-File .... done
Getting information on internals .... done
Copying old internal coords+grads .... done
Making the new internal coordinates .... (2022 redundants) done
Validating the new internal coordinates .... (2022 redundants) done
Calculating the B-matrix .... done
Calculating the G,G- and P matrices .... done
Transforming gradient to internals .... done
Projecting the internal gradient .... done
Number of atoms .... 24
Number of internal coordinates .... 116
Current Energy .... -388.614898450 Eh
Current gradient norm .... 0.070901221 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 .... 0.931174597
Lowest eigenvalues of augmented Hessian:
-0.026729034 0.014623106 0.015054562 0.016894086 0.023228887
Length of the computed step .... 0.391520073
Warning: the length of the step is outside the trust region - taking restricted step instead
The input lambda is .... 0.013609
iter: 5 x= -0.016230 g= 20.074119 f(x)= 0.272189
iter: 10 x= -0.057096 g= 1.190608 f(x)= 0.000012
The output lambda is .... -0.057096 (12 iterations)
The final length of the internal step .... 0.300000000
Converting the step to Cartesian space:
Initial RMS(Int)= 0.0278543007
Transforming coordinates:
Iter 0: RMS(Cart)= 0.1001150988 RMS(Int)= 1.0092962822
Iter 5: RMS(Cart)= 0.0000000203 RMS(Int)= 0.0000000156
done
Storing new coordinates .... done
.--------------------.
----------------------|Geometry convergence|-------------------------
Item value Tolerance Converged
---------------------------------------------------------------------
RMS gradient 0.0088881385 0.0001000000 NO
MAX gradient 0.0371026358 0.0003000000 NO
RMS step 0.0278543007 0.0020000000 NO
MAX step 0.0905209856 0.0040000000 NO
-------------------------------------------------------------------------
........................................................
Max(Bonds) 0.0395 Max(Angles) 2.18
Max(Dihed) 5.19 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) 1.4887 -0.016982 0.0164 1.5051
2. B(C 2,C 1) 1.4952 -0.037103 0.0395 1.5346
3. B(C 3,C 2) 1.5140 -0.023670 0.0286 1.5426
4. B(C 4,C 3) 1.4824 -0.016707 0.0176 1.5000
5. B(C 5,C 4) 1.3314 -0.021806 0.0139 1.3453
6. B(C 6,C 3) 1.5359 -0.024402 0.0318 1.5677
7. B(C 7,C 6) 1.4625 -0.028919 0.0286 1.4911
8. B(C 8,C 7) 1.3300 -0.023306 0.0148 1.3448
9. B(C 9,C 6) 1.4972 -0.020212 0.0238 1.5210
10. B(C 9,C 0) 1.3314 -0.023909 0.0149 1.3464
11. B(H 10,C 0) 1.0785 -0.017426 0.0213 1.0998
12. B(H 11,C 1) 1.1279 0.007525 -0.0108 1.1172
13. B(H 12,C 1) 1.1098 -0.000803 0.0011 1.1109
14. B(H 13,C 2) 1.1151 0.002982 -0.0041 1.1110
15. B(H 14,C 2) 1.1075 -0.001443 0.0019 1.1094
16. B(H 15,C 3) 1.0954 -0.008168 0.0105 1.1060
17. B(H 16,C 4) 1.0880 -0.011197 0.0141 1.1021
18. B(H 17,C 5) 1.0857 -0.010452 0.0131 1.0987
19. B(H 18,C 5) 1.0859 -0.010021 0.0125 1.0984
20. B(H 19,C 6) 1.1102 -0.001499 0.0020 1.1122
21. B(H 20,C 7) 1.1022 -0.002325 0.0031 1.1052
22. B(H 21,C 8) 1.0952 -0.004861 0.0063 1.1015
23. B(H 22,C 8) 1.0835 -0.011033 0.0137 1.0973
24. B(H 23,C 9) 1.1017 -0.000402 0.0005 1.1022
25. A(C 1,C 0,H 10) 116.86 -0.000491 -0.11 116.75
26. A(C 9,C 0,H 10) 119.95 -0.000518 -0.10 119.85
27. A(C 1,C 0,C 9) 123.19 0.001009 0.21 123.40
28. A(C 2,C 1,H 12) 107.01 -0.010437 1.69 108.71
29. A(C 0,C 1,H 12) 111.66 0.005927 -1.14 110.52
30. A(H 11,C 1,H 12) 109.65 0.007324 -1.93 107.72
31. A(C 2,C 1,H 11) 109.93 0.001279 -0.11 109.82
32. A(C 0,C 1,H 11) 104.32 -0.005595 1.11 105.43
33. A(C 0,C 1,C 2) 114.24 0.002319 0.19 114.42
34. A(H 13,C 2,H 14) 107.48 0.004928 -1.06 106.41
35. A(C 3,C 2,H 14) 107.61 -0.008548 1.16 108.76
36. A(C 1,C 2,H 14) 113.47 0.005573 -0.91 112.56
37. A(C 1,C 2,C 3) 110.18 -0.005890 1.49 111.67
38. A(C 1,C 2,H 13) 111.71 0.004669 -0.82 110.88
39. A(C 3,C 2,H 13) 106.04 -0.001442 0.25 106.28
40. A(C 6,C 3,H 15) 108.49 0.000189 -0.60 107.88
41. A(C 4,C 3,H 15) 113.04 0.006164 -1.81 111.23
42. A(C 4,C 3,C 6) 111.03 -0.004261 1.36 112.39
43. A(C 2,C 3,C 4) 109.68 -0.006490 1.25 110.92
44. A(C 2,C 3,C 6) 104.04 -0.000665 1.23 105.27
45. A(C 2,C 3,H 15) 110.18 0.004596 -1.20 108.98
46. A(C 5,C 4,H 16) 121.30 0.006718 -0.80 120.50
47. A(C 3,C 4,H 16) 117.16 0.006983 -0.91 116.25
48. A(C 3,C 4,C 5) 121.54 -0.013701 1.72 123.26
49. A(C 4,C 5,H 18) 118.50 -0.006433 0.98 119.48
50. A(C 4,C 5,H 17) 117.66 -0.005659 0.87 118.54
51. A(H 17,C 5,H 18) 123.83 0.012092 -1.85 121.98
52. A(C 3,C 6,C 7) 112.85 -0.001399 0.50 113.35
53. A(C 7,C 6,C 9) 113.35 0.000225 -0.03 113.32
54. A(C 3,C 6,C 9) 102.59 -0.005388 2.18 104.77
55. A(C 9,C 6,H 19) 108.81 -0.001237 -0.16 108.65
56. A(C 7,C 6,H 19) 108.84 0.002767 -0.92 107.92
57. A(C 3,C 6,H 19) 110.22 0.004802 -1.50 108.73
58. A(C 8,C 7,H 20) 119.50 0.003472 -0.37 119.13
59. A(C 6,C 7,H 20) 118.37 0.008380 -1.11 117.26
60. A(C 6,C 7,C 8) 122.13 -0.011852 1.48 123.61
61. A(H 21,C 8,H 22) 123.36 0.011444 -1.76 121.61
62. A(C 7,C 8,H 22) 120.51 -0.002158 0.39 120.90
63. A(C 7,C 8,H 21) 116.13 -0.009286 1.36 117.49
64. A(C 0,C 9,C 6) 118.01 -0.006048 1.49 119.49
65. A(C 6,C 9,H 23) 121.15 0.004741 -1.02 120.13
66. A(C 0,C 9,H 23) 120.84 0.001307 -0.47 120.37
67. D(H 11,C 1,C 0,C 9) -105.99 0.003884 -2.19 -108.17
68. D(H 12,C 1,C 0,C 9) 135.67 -0.004513 0.03 135.69
69. D(H 11,C 1,C 0,H 10) 74.01 0.002237 -1.41 72.60
70. D(C 2,C 1,C 0,H 10) -165.93 0.001361 -0.70 -166.63
71. D(C 2,C 1,C 0,C 9) 14.07 0.003009 -1.48 12.59
72. D(C 3,C 2,C 1,H 11) 136.50 -0.004806 1.58 138.08
73. D(H 13,C 2,C 1,H 12) 137.92 0.001236 -0.55 137.37
74. D(H 13,C 2,C 1,H 11) 18.91 -0.002143 0.83 19.74
75. D(H 13,C 2,C 1,C 0) -97.95 0.002593 -0.61 -98.57
76. D(C 3,C 2,C 1,C 0) 19.64 -0.000069 0.13 19.77
77. D(C 3,C 2,C 1,H 12) -104.49 -0.001427 0.20 -104.29
78. D(C 6,C 3,C 2,C 1) -63.94 -0.008012 3.41 -60.53
79. D(C 4,C 3,C 2,H 14) 53.04 0.002916 -0.03 53.01
80. D(C 4,C 3,C 2,H 13) -61.74 0.001917 0.54 -61.20
81. D(C 6,C 3,C 2,H 14) 171.88 -0.005548 2.83 174.71
82. D(C 6,C 3,C 2,H 13) 57.10 -0.006547 3.40 60.50
83. D(C 4,C 3,C 2,C 1) 177.22 0.000453 0.55 177.77
84. D(H 16,C 4,C 3,C 6) -60.00 0.002886 -1.10 -61.10
85. D(H 16,C 4,C 3,C 2) 54.43 -0.004134 1.89 56.32
86. D(C 5,C 4,C 3,H 15) -2.19 0.000994 0.06 -2.13
87. D(C 5,C 4,C 3,C 6) 120.00 0.002518 -1.03 118.97
88. D(C 5,C 4,C 3,C 2) -125.57 -0.004501 1.97 -123.60
89. D(H 18,C 5,C 4,H 16) -0.00 -0.000065 -0.03 -0.03
90. D(H 18,C 5,C 4,C 3) 180.00 0.000317 -0.11 179.89
91. D(H 17,C 5,C 4,H 16) 180.00 -0.000069 -0.03 179.97
92. D(H 17,C 5,C 4,C 3) -0.00 0.000313 -0.11 -0.11
93. D(C 9,C 6,C 3,C 2) 75.23 0.012171 -5.19 70.04
94. D(C 7,C 6,C 3,H 15) 80.26 0.003224 -2.54 77.73
95. D(C 7,C 6,C 3,C 4) -44.53 -0.001838 -0.74 -45.27
96. D(C 9,C 6,C 3,C 4) -166.87 0.002082 -2.36 -169.23
97. D(C 7,C 6,C 3,C 2) -162.44 0.008250 -3.57 -166.01
98. D(C 9,C 6,C 3,H 15) -42.07 0.007145 -4.15 -46.23
99. D(H 20,C 7,C 6,C 9) 60.00 -0.003574 1.50 61.50
100. D(H 20,C 7,C 6,C 3) -56.09 0.004154 -1.62 -57.70
101. D(C 8,C 7,C 6,H 19) 1.22 -0.002485 0.56 1.77
102. D(C 8,C 7,C 6,C 9) -120.00 -0.003027 1.43 -118.57
103. D(C 8,C 7,C 6,C 3) 123.91 0.004700 -1.69 122.23
104. D(H 22,C 8,C 7,H 20) -0.00 0.000305 -0.05 -0.05
105. D(H 22,C 8,C 7,C 6) 180.00 -0.000248 0.02 180.02
106. D(H 21,C 8,C 7,H 20) 180.00 0.000430 -0.12 179.88
107. D(H 21,C 8,C 7,C 6) 0.00 -0.000123 -0.05 -0.05
108. D(H 23,C 9,C 6,C 7) 13.86 0.001861 0.00 13.86
109. D(H 23,C 9,C 6,C 3) 135.86 -0.003211 2.00 137.85
110. D(C 0,C 9,C 6,H 19) 72.62 -0.001857 2.09 74.71
111. D(C 0,C 9,C 6,C 7) -166.15 0.000936 0.79 -165.36
112. D(C 0,C 9,C 6,C 3) -44.14 -0.004135 2.78 -41.36
113. D(H 23,C 9,C 0,H 10) 0.00 0.001236 -0.31 -0.31
114. D(H 23,C 9,C 0,C 1) 180.00 -0.000460 0.50 180.49
115. D(C 6,C 9,C 0,H 10) -180.00 0.002158 -1.09 -181.09
116. D(C 6,C 9,C 0,C 1) 0.00 0.000462 -0.29 -0.29
----------------------------------------------------------------------------
Geometry step timings:
Preparation and reading OPT file: 0.000 s ( 0.416 %)
Internal coordinates : 0.000 s ( 0.437 %)
B/P matrices and projection : 0.001 s (17.579 %)
Hessian update/contruction : 0.000 s ( 5.908 %)
Making the step : 0.001 s (27.148 %)
Converting the step to Cartesian: 0.000 s ( 1.685 %)
Storing new data : 0.000 s ( 0.478 %)
Checking convergence : 0.000 s ( 0.395 %)
Final printing : 0.002 s (45.954 %)
Total time : 0.005 s
Time for energy+gradient : 5.912 s
Time for complete geometry iter : 6.563 s
*************************************************************
* GEOMETRY OPTIMIZATION CYCLE 2 *
*************************************************************
---------------------------------
CARTESIAN COORDINATES (ANGSTROEM)
---------------------------------
C 0.957958 2.219759 0.584464
C -0.463887 2.505369 0.181682
C -1.268625 1.263850 -0.226206
C -0.630267 -0.031838 0.315752
C -1.458606 -1.228622 -0.046836
C -1.943451 -2.093196 0.862679
C 0.801193 -0.081394 -0.321215
C 1.461275 -1.412040 -0.190728
C 1.893895 -2.134462 -1.239239
C 1.567582 1.039842 0.363498
H 1.500059 3.029013 1.095236
H -0.392598 3.210970 -0.681531
H -1.003408 3.026763 1.000932
H -1.298830 1.157469 -1.331712
H -2.323869 1.310540 0.113062
H -0.511771 0.056064 1.411847
H -1.660716 -1.374295 -1.120374
H -1.721810 -1.917361 1.924363
H -2.545269 -2.948940 0.527974
H 0.717863 0.154675 -1.404890
H 1.593870 -1.813369 0.830497
H 1.746253 -1.709919 -2.244828
H 2.374038 -3.109997 -1.091702
H 2.609123 0.881120 0.687274
----------------------------
CARTESIAN COORDINATES (A.U.)
----------------------------
NO LB ZA FRAG MASS X Y Z
0 C 6.0000 0 12.011 1.810278 4.194737 1.104476
1 C 6.0000 0 12.011 -0.876619 4.734462 0.343328
2 C 6.0000 0 12.011 -2.397355 2.388330 -0.427468
3 C 6.0000 0 12.011 -1.191033 -0.060165 0.596685
4 C 6.0000 0 12.011 -2.756366 -2.321760 -0.088508
5 C 6.0000 0 12.011 -3.672590 -3.955566 1.630227
6 C 6.0000 0 12.011 1.514035 -0.153811 -0.607008
7 C 6.0000 0 12.011 2.761410 -2.668369 -0.360423
8 C 6.0000 0 12.011 3.578943 -4.033549 -2.341822
9 C 6.0000 0 12.011 2.962301 1.965017 0.686912
10 H 1.0000 0 1.008 2.834700 5.724005 2.069696
11 H 1.0000 0 1.008 -0.741902 6.067853 -1.287907
12 H 1.0000 0 1.008 -1.896167 5.719754 1.891486
13 H 1.0000 0 1.008 -2.454433 2.187300 -2.516572
14 H 1.0000 0 1.008 -4.391476 2.476562 0.213657
15 H 1.0000 0 1.008 -0.967108 0.105946 2.668004
16 H 1.0000 0 1.008 -3.138298 -2.597042 -2.117200
17 H 1.0000 0 1.008 -3.253750 -3.623287 3.636519
18 H 1.0000 0 1.008 -4.809862 -5.572690 0.997726
19 H 1.0000 0 1.008 1.356564 0.292293 -2.654857
20 H 1.0000 0 1.008 3.011978 -3.426772 1.569412
21 H 1.0000 0 1.008 3.299940 -3.231279 -4.242111
22 H 1.0000 0 1.008 4.486281 -5.877043 -2.063017
23 H 1.0000 0 1.008 4.930527 1.665076 1.298760
--------------------------------
INTERNAL COORDINATES (ANGSTROEM)
--------------------------------
C 0 0 0 0.000000000000 0.00000000 0.00000000
C 1 0 0 1.505140941712 0.00000000 0.00000000
C 2 1 0 1.534713814135 114.39068790 0.00000000
C 3 2 1 1.542733635162 111.65883041 19.74638771
C 4 3 2 1.499969675672 110.89637472 177.78184085
C 5 4 3 1.345280483062 123.25521296 236.38131158
C 4 3 2 1.567565352421 105.16862223 299.50892148
C 7 4 3 1.491092060506 113.38449590 194.00301475
C 8 7 4 1.344778562742 123.61311716 122.24720351
C 1 2 3 1.346354926698 123.37501301 12.57230284
H 1 2 3 1.099842375075 116.76089166 193.37095262
H 2 1 3 1.117179404005 105.44648973 239.23634671
H 2 1 3 1.110903089831 110.51763435 123.09559466
H 3 2 1 1.111023532073 110.86505045 261.43760022
H 3 2 1 1.109424236462 112.54624715 142.38972491
H 4 3 2 1.105979794685 109.01037052 54.99272289
H 5 4 3 1.102066777392 116.24513640 56.30929238
H 6 5 4 1.098733587297 118.53724289 359.89224942
H 6 5 4 1.098413663171 119.48134494 179.88984207
H 7 4 3 1.112215803882 108.71051190 314.04009761
H 8 7 4 1.105236412100 117.25887488 302.31767264
H 9 8 7 1.101474040670 117.49299301 359.94826675
H 9 8 7 1.097256483126 120.90038092 180.01853441
H 10 1 2 1.102193266846 120.38917549 180.53163621
---------------------------
INTERNAL COORDINATES (A.U.)
---------------------------
C 0 0 0 0.000000000000 0.00000000 0.00000000
C 1 0 0 2.844304172789 0.00000000 0.00000000
C 2 1 0 2.900188802660 114.39068790 0.00000000
C 3 2 1 2.915344068046 111.65883041 19.74638771
C 4 3 2 2.834531896207 110.89637472 177.78184085
C 5 4 3 2.542211686296 123.25521296 236.38131158
C 4 3 2 2.962269213100 105.16862223 299.50892148
C 7 4 3 2.817755634821 113.38449590 194.00301475
C 8 7 4 2.541263194351 123.61311716 122.24720351
C 1 2 3 2.544242090514 123.37501301 12.57230284
H 1 2 3 2.078400879374 116.76089166 193.37095262
H 2 1 3 2.111163116026 105.44648973 239.23634671
H 2 1 3 2.099302601107 110.51763435 123.09559466
H 3 2 1 2.099530203960 110.86505045 261.43760022
H 3 2 1 2.096507973248 112.54624715 142.38972491
H 4 3 2 2.089998921606 109.01037052 54.99272289
H 5 4 3 2.082604390565 116.24513640 56.30929238
H 6 5 4 2.076305574131 118.53724289 359.89224942
H 6 5 4 2.075701005150 119.48134494 179.88984207
H 7 4 3 2.101783271155 108.71051190 314.04009761
H 8 7 4 2.088594132106 117.25887488 302.31767264
H 9 8 7 2.081484280490 117.49299301 359.94826675
H 9 8 7 2.073514251777 120.90038092 180.01853441
H 10 1 2 2.082843420991 120.38917549 180.53163621
************************************************************
* 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 ... 4854
Total number of primitive shell pairs ... 18317
Primitive shell pairs kept ... 12171
la=0 lb=0: 1603 shell pairs
la=1 lb=0: 1819 shell pairs
la=1 lb=1: 541 shell pairs
la=2 lb=0: 528 shell pairs
la=2 lb=1: 311 shell pairs
la=2 lb=2: 52 shell pairs
Checking whether 4 symmetric matrices of dimension 210 fit in memory
:Max Core in MB = 4096.00
MB in use = 9.82
MB left = 4086.18
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= 509.607521971595 Eh
Diagonalization of the overlap matrix:
Smallest eigenvalue ... 5.343e-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 ... 104522
Total number of batches ... 1646
Average number of points per batch ... 63
Average number of grid points per atom ... 4355
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: 27.8 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: 12.7 MB
************************************************************
* Program running with 10 parallel MPI-processes *
* working on a common directory *
************************************************************
----------------------------------------D-I-I-S--------------------------------------------
Iteration Energy (Eh) Delta-E RMSDP MaxDP DIISErr Damp Time(sec)
-------------------------------------------------------------------------------------------
*** Starting incremental Fock matrix formation ***
1 -388.5995190705407367 0.00e+00 1.54e-03 1.16e-02 2.05e-02 0.700 0.1
2 -388.6011082076392995 -1.59e-03 1.32e-03 9.94e-03 1.58e-02 0.700 0.1
***Turning on AO-DIIS***
3 -388.6022935310063531 -1.19e-03 9.87e-04 7.69e-03 1.15e-02 0.700 0.1
4 -388.6031253507916290 -8.32e-04 2.38e-03 1.80e-02 8.14e-03 0.000 0.1
*** Initializing SOSCF ***
---------------------------------------S-O-S-C-F--------------------------------------
Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec)
--------------------------------------------------------------------------------------
5 -388.6050757130265083 -1.95e-03 9.47e-05 6.41e-04 4.09e-04 0.1
*** Restarting incremental Fock matrix formation ***
6 -388.6050778356622004 -2.12e-06 7.85e-05 6.17e-04 8.62e-05 0.1
7 -388.6050774010095665 4.35e-07 4.45e-05 3.78e-04 1.18e-04 0.1
8 -388.6050785396715810 -1.14e-06 3.38e-05 2.66e-04 7.26e-05 0.1
9 -388.6050782076856649 3.32e-07 2.53e-05 1.89e-04 1.47e-04 0.1
10 -388.6050786122882528 -4.05e-07 6.73e-06 5.82e-05 6.77e-06 0.1
11 -388.6050786049671615 7.32e-09 4.28e-06 4.60e-05 1.67e-05 0.1
**** Energy Check signals convergence ****
*****************************************************
* SUCCESS *
* SCF CONVERGED AFTER 11 CYCLES *
*****************************************************
**** ENERGY FILE WAS UPDATED (orca.en.tmp) ****
----------------
TOTAL SCF ENERGY
----------------
Total Energy : -388.60507861609130 Eh -10574.48179 eV
Components:
Nuclear Repulsion : 509.60752197159513 Eh 13867.12566 eV
Electronic Energy : -898.21260058768644 Eh -24441.60745 eV
One Electron Energy: -1533.43716072169241 Eh -41726.94650 eV
Two Electron Energy: 635.22456013400597 Eh 17285.33905 eV
Virial components:
Potential Energy : -772.57578601699959 Eh -21022.85592 eV
Kinetic Energy : 383.97070740090828 Eh 10448.37413 eV
Virial Ratio : 2.01206959574222
DFT components:
N(Alpha) : 37.000000857731 electrons
N(Beta) : 37.000000857731 electrons
N(Total) : 74.000001715462 electrons
E(X) : -56.332354069548 Eh
E(C) : -2.430221785477 Eh
E(XC) : -58.762575855026 Eh
---------------
SCF CONVERGENCE
---------------
Last Energy change ... -7.3211e-09 Tolerance : 1.0000e-08
Last MAX-Density change ... 4.6007e-05 Tolerance : 1.0000e-07
Last RMS-Density change ... 4.2828e-06 Tolerance : 5.0000e-09
Last DIIS Error ... 4.0914e-04 Tolerance : 5.0000e-07
Last Orbital Gradient ... 1.6724e-05 Tolerance : 1.0000e-05
Last Orbital Rotation ... 2.8673e-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: 13.7 MB
-------------------------------------------------------------------------------
DFT DISPERSION CORRECTION
DFTD4 V3.4.0
-------------------------------------------------------------------------------
------------------------- ----------------
Dispersion correction -0.025030349
------------------------- ----------------
------------------------- --------------------
FINAL SINGLE POINT ENERGY -388.630108965366
------------------------- --------------------
************************************************************
* 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 : 0.000229844 0.000470905 0.000151979
2 C : -0.000134877 0.000481661 0.000015429
3 C : -0.000359504 0.000310951 -0.000130635
4 C : -0.000214371 -0.000001083 0.000083645
5 C : -0.000520105 -0.000322909 0.000004448
6 C : -0.000464148 -0.000424293 0.000240001
7 C : 0.000238610 -0.000019989 -0.000102965
8 C : 0.000480246 -0.000367524 -0.000072875
9 C : 0.000413419 -0.000412159 -0.000306136
10 C : 0.000445137 0.000271651 0.000147767
11 H : 0.000070578 0.000103094 0.000049142
12 H : -0.000031273 0.000129872 -0.000021822
13 H : -0.000045457 0.000121825 0.000031310
14 H : -0.000114535 0.000085638 -0.000080711
15 H : -0.000130696 0.000088467 -0.000008919
16 H : -0.000057039 -0.000011053 0.000064567
17 H : -0.000145890 -0.000093742 -0.000042747
18 H : -0.000092479 -0.000098839 0.000079820
19 H : -0.000066540 -0.000075172 0.000023554
20 H : 0.000081070 -0.000018381 -0.000072620
21 H : 0.000133206 -0.000115137 0.000024979
22 H : 0.000083997 -0.000091604 -0.000094237
23 H : 0.000056873 -0.000074998 -0.000035877
24 H : 0.000143936 0.000062819 0.000052905
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 ... 0.0017680096
RMS gradient ... 0.0002083619
MAX gradient ... 0.0005201052
------------------
CARTESIAN GRADIENT
------------------
1 C : -0.000200577 0.000657843 -0.005205100
2 C : -0.001828255 -0.004279033 0.003641417
3 C : 0.000931734 0.008546062 -0.000150334
4 C : 0.002861738 -0.000802438 0.019160764
5 C : -0.001536330 -0.001236215 -0.008590966
6 C : -0.001305837 -0.004294257 0.010064954
7 C : -0.003175023 -0.002180947 -0.013573593
8 C : -0.004202189 0.006389081 -0.000004028
9 C : 0.003250249 -0.006031525 -0.005821936
10 C : 0.000122598 -0.003423582 0.004928072
11 H : -0.001621927 -0.001959914 -0.000559279
12 H : 0.005869323 -0.002157737 -0.003824015
13 H : -0.003313381 -0.004163825 0.000298666
14 H : 0.001758229 -0.001524526 0.000097344
15 H : -0.000470990 -0.003823728 -0.000303134
16 H : 0.000573612 0.003635573 -0.003044555
17 H : 0.000200211 0.000899350 0.002237845
18 H : 0.002712429 0.004720434 -0.003365188
19 H : 0.001377971 0.002742766 -0.005309022
20 H : 0.001774075 0.001057245 0.001132916
21 H : 0.000594795 -0.001063255 -0.001135169
22 H : -0.002833622 0.005334355 0.003667367
23 H : -0.001211006 0.001821416 0.004005157
24 H : -0.000327824 0.001136859 0.001651815
Difference to translation invariance:
: -0.0000000000 0.0000000000 -0.0000000000
Difference to rotation invariance:
: 0.0000784514 -0.0000215350 -0.0000235247
Norm of the Cartesian gradient ... 0.0372245223
RMS gradient ... 0.0043869520
MAX gradient ... 0.0191607641
-------
TIMINGS
-------
Total SCF gradient time .... 0.725 sec
Densities .... 0.001 sec ( 0.1%)
One electron gradient .... 0.029 sec ( 4.0%)
RI-J Coulomb gradient .... 0.146 sec ( 20.2%)
XC gradient .... 0.515 sec ( 71.1%)
Maximum memory used throughout the entire SCFGRAD-calculation: 32.5 MB
------------------------------------------------------------------------------
ORCA GEOMETRY RELAXATION STEP
------------------------------------------------------------------------------
Reading the OPT-File .... done
Getting information on internals .... done
Copying old internal coords+grads .... done
Making the new internal coordinates .... (2022 redundants) done
Validating the new internal coordinates .... (2022 redundants) done
Calculating the B-matrix .... done
Calculating the G,G- and P matrices .... done
Transforming gradient to internals .... done
Projecting the internal gradient .... done
Number of atoms .... 24
Number of internal coordinates .... 116
Current Energy .... -388.630108965 Eh
Current gradient norm .... 0.037224522 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 .... 0.948421594
Lowest eigenvalues of augmented Hessian:
-0.006730146 0.014625144 0.015186103 0.016894099 0.023318615
Length of the computed step .... 0.334251981
Warning: the length of the step is outside the trust region - taking restricted step instead
The input lambda is .... 0.013609
iter: 5 x= 0.000065 g= 37.055228 f(x)= 0.211260
iter: 10 x= -0.011017 g= 4.175440 f(x)= 0.000000
The output lambda is .... -0.011017 (12 iterations)
The final length of the internal step .... 0.300000000
Converting the step to Cartesian space:
Initial RMS(Int)= 0.0278543007
Transforming coordinates:
Iter 0: RMS(Cart)= 0.0992857432 RMS(Int)= 0.5840178396
Iter 5: RMS(Cart)= 0.0000000839 RMS(Int)= 0.0000000669
done
Storing new coordinates .... done
The predicted energy change is .... -0.003646143
Previously predicted energy change .... -0.014175843
Actually observed energy change .... -0.015210515
Ratio of predicted to observed change .... 1.072988397
New trust radius .... 0.450000000
.--------------------.
----------------------|Geometry convergence|-------------------------
Item value Tolerance Converged
---------------------------------------------------------------------
Energy change -0.0152105150 0.0000050000 NO
RMS gradient 0.0028221041 0.0001000000 NO
MAX gradient 0.0093705257 0.0003000000 NO
RMS step 0.0278543007 0.0020000000 NO
MAX step 0.0921238454 0.0040000000 NO
-------------------------------------------------------------------------
........................................................
Max(Bonds) 0.0141 Max(Angles) 2.07
Max(Dihed) 5.28 Max(Improp) 0.00
---------------------------------------------------------------------
The optimization has not yet converged - more geometry cycles are needed
---------------------------------------------------------------------------
Redundant Internal Coordinates
(Angstroem and degrees)
Definition Value dE/dq Step New-Value
----------------------------------------------------------------------------
1. B(C 1,C 0) 1.5051 -0.003847 0.0037 1.5089
2. B(C 2,C 1) 1.5347 -0.009371 0.0141 1.5488
3. B(C 3,C 2) 1.5427 -0.003729 0.0078 1.5506
4. B(C 4,C 3) 1.5000 -0.001862 0.0030 1.5030
5. B(C 5,C 4) 1.3453 -0.002098 0.0023 1.3476
6. B(C 6,C 3) 1.5676 -0.001622 0.0052 1.5728
7. B(C 7,C 6) 1.4911 -0.007642 0.0118 1.5029
8. B(C 8,C 7) 1.3448 -0.002303 0.0025 1.3473
9. B(C 9,C 6) 1.5210 -0.001395 0.0043 1.5253
10. B(C 9,C 0) 1.3464 -0.003227 0.0029 1.3493
11. B(H 10,C 0) 1.0998 -0.002502 0.0046 1.1044
12. B(H 11,C 1) 1.1172 0.001967 -0.0043 1.1129
13. B(H 12,C 1) 1.1109 -0.000125 0.0002 1.1112
14. B(H 13,C 2) 1.1110 0.000002 0.0001 1.1111
15. B(H 14,C 2) 1.1094 0.000194 -0.0005 1.1090
16. B(H 15,C 3) 1.1060 -0.002667 0.0054 1.1113
17. B(H 16,C 4) 1.1021 -0.002336 0.0045 1.1066
18. B(H 17,C 5) 1.0987 -0.001948 0.0037 1.1024
19. B(H 18,C 5) 1.0984 -0.001275 0.0024 1.1008
20. B(H 19,C 6) 1.1122 -0.001012 0.0022 1.1144
21. B(H 20,C 7) 1.1052 -0.000591 0.0012 1.1064
22. B(H 21,C 8) 1.1015 -0.000913 0.0018 1.1033
23. B(H 22,C 8) 1.0973 -0.001610 0.0030 1.1002
24. B(H 23,C 9) 1.1022 0.000011 -0.0000 1.1022
25. A(C 1,C 0,H 10) 116.76 -0.000329 -0.09 116.67
26. A(C 9,C 0,H 10) 119.86 0.000120 -0.18 119.68
27. A(C 1,C 0,C 9) 123.38 0.000216 0.27 123.65
28. A(C 2,C 1,H 12) 108.72 -0.005740 1.35 110.07
29. A(C 0,C 1,H 12) 110.52 0.003048 -1.00 109.52
30. A(H 11,C 1,H 12) 107.72 0.004070 -1.75 105.97
31. A(C 2,C 1,H 11) 109.82 0.001386 -0.25 109.57
32. A(C 0,C 1,H 11) 105.45 -0.004673 1.57 107.02
33. A(C 0,C 1,C 2) 114.39 0.002264 -0.08 114.31
34. A(H 13,C 2,H 14) 106.41 0.001744 -0.54 105.87
35. A(C 3,C 2,H 14) 108.75 -0.003879 0.64 109.39
36. A(C 1,C 2,H 14) 112.55 0.003535 -1.31 111.24
37. A(C 1,C 2,C 3) 111.66 -0.002679 1.27 112.92
38. A(C 1,C 2,H 13) 110.87 0.002622 -0.59 110.28
39. A(C 3,C 2,H 13) 106.28 -0.001502 0.64 106.92
40. A(C 6,C 3,H 15) 107.90 0.000273 -0.51 107.39
41. A(C 4,C 3,H 15) 111.23 0.002682 -1.42 109.82
42. A(C 4,C 3,C 6) 112.39 -0.001136 0.40 112.79
43. A(C 2,C 3,C 4) 110.90 -0.002485 0.54 111.44
44. A(C 2,C 3,C 6) 105.17 -0.001042 1.66 106.83
45. A(C 2,C 3,H 15) 109.01 0.001639 -0.48 108.53
46. A(C 5,C 4,H 16) 120.50 0.003627 -0.70 119.80
47. A(C 3,C 4,H 16) 116.25 0.002848 -0.57 115.67
48. A(C 3,C 4,C 5) 123.26 -0.006475 1.27 124.53
49. A(C 4,C 5,H 18) 119.48 -0.004079 1.00 120.48
50. A(C 4,C 5,H 17) 118.54 -0.004289 1.05 119.58
51. A(H 17,C 5,H 18) 121.98 0.008369 -2.04 119.94
52. A(C 3,C 6,C 7) 113.38 -0.000264 -0.12 113.27
53. A(C 7,C 6,C 9) 113.29 0.000409 -0.45 112.84
54. A(C 3,C 6,C 9) 104.71 -0.002459 2.07 106.78
55. A(C 9,C 6,H 19) 108.66 -0.001145 0.20 108.85
56. A(C 7,C 6,H 19) 107.93 0.000667 -0.41 107.52
57. A(C 3,C 6,H 19) 108.71 0.002822 -1.26 107.46
58. A(C 8,C 7,H 20) 119.13 0.000742 -0.08 119.04
59. A(C 6,C 7,H 20) 117.26 0.003992 -0.84 116.41
60. A(C 6,C 7,C 8) 123.61 -0.004734 0.93 124.54
61. A(H 21,C 8,H 22) 121.61 0.007813 -1.91 119.69
62. A(C 7,C 8,H 22) 120.90 -0.001042 0.34 121.24
63. A(C 7,C 8,H 21) 117.49 -0.006771 1.58 119.07
64. A(C 0,C 9,C 6) 119.46 -0.002962 1.45 120.91
65. A(C 6,C 9,H 23) 120.15 0.003184 -1.15 119.00
66. A(C 0,C 9,H 23) 120.39 -0.000214 -0.31 120.08
67. D(H 11,C 1,C 0,C 9) -108.19 0.001914 -2.67 -110.86
68. D(H 12,C 1,C 0,C 9) 135.67 -0.001786 -1.01 134.66
69. D(H 11,C 1,C 0,H 10) 72.61 0.001379 -2.85 69.76
70. D(C 2,C 1,C 0,H 10) -166.63 0.001212 -2.14 -168.77
71. D(C 2,C 1,C 0,C 9) 12.57 0.001747 -1.96 10.61
72. D(C 3,C 2,C 1,H 11) 138.06 -0.003545 2.75 140.81
73. D(H 13,C 2,C 1,H 12) 137.38 0.000703 0.07 137.45
74. D(H 13,C 2,C 1,H 11) 19.75 -0.001647 1.52 21.27
75. D(H 13,C 2,C 1,C 0) -98.56 0.001861 -0.25 -98.82
76. D(C 3,C 2,C 1,C 0) 19.75 -0.000037 0.98 20.73
77. D(C 3,C 2,C 1,H 12) -104.31 -0.001195 1.30 -103.01
78. D(C 6,C 3,C 2,C 1) -60.49 -0.003414 2.40 -58.09
79. D(C 4,C 3,C 2,H 14) 53.00 0.000095 1.09 54.08
80. D(C 4,C 3,C 2,H 13) -61.20 0.000668 1.10 -60.10
81. D(C 6,C 3,C 2,H 14) 174.72 -0.003294 2.77 177.50
82. D(C 6,C 3,C 2,H 13) 60.52 -0.002722 2.79 63.32
83. D(C 4,C 3,C 2,C 1) 177.78 -0.000024 0.72 178.50
84. D(H 16,C 4,C 3,C 6) -61.09 0.001423 -0.46 -61.54
85. D(H 16,C 4,C 3,C 2) 56.31 -0.002263 2.16 58.47
86. D(C 5,C 4,C 3,H 15) -2.13 -0.000066 0.83 -1.29
87. D(C 5,C 4,C 3,C 6) 118.98 0.001408 -0.57 118.41
88. D(C 5,C 4,C 3,C 2) -123.62 -0.002279 2.05 -121.57
89. D(H 18,C 5,C 4,H 16) -0.04 0.000052 -0.12 -0.16
90. D(H 18,C 5,C 4,C 3) 179.89 0.000067 -0.00 179.89
91. D(H 17,C 5,C 4,H 16) 179.97 0.000063 -0.14 179.83
92. D(H 17,C 5,C 4,C 3) -0.11 0.000078 -0.02 -0.13
93. D(C 9,C 6,C 3,C 2) 70.02 0.005656 -5.22 64.80
94. D(C 7,C 6,C 3,H 15) 77.76 0.002795 -4.52 73.24
95. D(C 7,C 6,C 3,C 4) -45.24 -0.000043 -2.63 -47.87
96. D(C 9,C 6,C 3,C 4) -169.22 0.001325 -3.39 -172.61
97. D(C 7,C 6,C 3,C 2) -166.00 0.004288 -4.46 -170.46
98. D(C 9,C 6,C 3,H 15) -46.22 0.004163 -5.28 -51.50
99. D(H 20,C 7,C 6,C 9) 61.48 -0.001318 0.97 62.46
100. D(H 20,C 7,C 6,C 3) -57.68 0.001805 -1.32 -59.00
101. D(C 8,C 7,C 6,H 19) 1.77 -0.001698 0.65 2.41
102. D(C 8,C 7,C 6,C 9) -118.59 -0.000974 0.97 -117.62
103. D(C 8,C 7,C 6,C 3) 122.25 0.002149 -1.32 120.93
104. D(H 22,C 8,C 7,H 20) -0.05 0.000204 -0.04 -0.09
105. D(H 22,C 8,C 7,C 6) -179.98 -0.000148 -0.03 -180.02
106. D(H 21,C 8,C 7,H 20) 179.88 0.000248 -0.07 179.80
107. D(H 21,C 8,C 7,C 6) -0.05 -0.000104 -0.07 -0.12
108. D(H 23,C 9,C 6,C 7) 13.86 -0.000203 2.16 16.02
109. D(H 23,C 9,C 6,C 3) 137.90 -0.001997 3.15 141.05
110. D(C 0,C 9,C 6,H 19) 74.72 -0.001219 3.55 78.27
111. D(C 0,C 9,C 6,C 7) -165.34 -0.000909 2.88 -162.46
112. D(C 0,C 9,C 6,C 3) -41.30 -0.002703 3.87 -37.43
113. D(H 23,C 9,C 0,H 10) -0.29 0.000263 0.03 -0.26
114. D(H 23,C 9,C 0,C 1) -179.47 -0.000285 -0.15 -179.61
115. D(C 6,C 9,C 0,H 10) 178.90 0.000998 -0.69 178.22
116. D(C 6,C 9,C 0,C 1) -0.27 0.000450 -0.87 -1.14
----------------------------------------------------------------------------
Geometry step timings:
Preparation and reading OPT file: 0.000 s ( 0.813 %)
Internal coordinates : 0.000 s ( 1.318 %)
B/P matrices and projection : 0.002 s (42.631 %)
Hessian update/contruction : 0.000 s ( 5.139 %)
Making the step : 0.001 s (28.179 %)
Converting the step to Cartesian: 0.000 s ( 1.537 %)
Storing new data : 0.000 s ( 0.373 %)
Checking convergence : 0.000 s ( 0.461 %)
Final printing : 0.001 s (19.504 %)
Total time : 0.005 s
Time for energy+gradient : 5.059 s
Time for complete geometry iter : 5.697 s
*************************************************************
* GEOMETRY OPTIMIZATION CYCLE 3 *
*************************************************************
---------------------------------
CARTESIAN COORDINATES (ANGSTROEM)
---------------------------------
C 0.979793 2.253009 0.540486
C -0.468629 2.536081 0.224991
C -1.287264 1.285082 -0.180261
C -0.637394 -0.040048 0.295379
C -1.474744 -1.229308 -0.083326
C -1.975800 -2.121100 0.793911
C 0.803596 -0.084152 -0.331764
C 1.490394 -1.409453 -0.156985
C 1.929309 -2.181831 -1.169842
C 1.582357 1.072773 0.285596
H 1.552938 3.068976 1.015296
H -0.482809 3.276106 -0.606069
H -0.946081 3.040779 1.092159
H -1.373646 1.224514 -1.286363
H -2.326748 1.343322 0.201662
H -0.518314 -0.000046 1.399590
H -1.673323 -1.350853 -1.165113
H -1.773361 -1.998125 1.870594
H -2.583756 -2.968820 0.442569
H 0.696781 0.096843 -1.426160
H 1.634109 -1.755874 0.883944
H 1.783333 -1.838312 -2.208038
H 2.426407 -3.144682 -0.979185
H 2.642854 0.925120 0.546928
----------------------------
CARTESIAN COORDINATES (A.U.)
----------------------------
NO LB ZA FRAG MASS X Y Z
0 C 6.0000 0 12.011 1.851540 4.257570 1.021371
1 C 6.0000 0 12.011 -0.885581 4.792499 0.425171
2 C 6.0000 0 12.011 -2.432576 2.428453 -0.340644
3 C 6.0000 0 12.011 -1.204500 -0.075680 0.558185
4 C 6.0000 0 12.011 -2.786862 -2.323055 -0.157464
5 C 6.0000 0 12.011 -3.733722 -4.008297 1.500275
6 C 6.0000 0 12.011 1.518576 -0.159025 -0.626943
7 C 6.0000 0 12.011 2.816436 -2.663480 -0.296658
8 C 6.0000 0 12.011 3.645866 -4.123064 -2.210681
9 C 6.0000 0 12.011 2.990221 2.027247 0.539698
10 H 1.0000 0 1.008 2.934627 5.799524 1.918631
11 H 1.0000 0 1.008 -0.912377 6.190944 -1.145305
12 H 1.0000 0 1.008 -1.787834 5.746239 2.063881
13 H 1.0000 0 1.008 -2.595814 2.313997 -2.430874
14 H 1.0000 0 1.008 -4.396917 2.538510 0.381086
15 H 1.0000 0 1.008 -0.979472 -0.000087 2.644841
16 H 1.0000 0 1.008 -3.162123 -2.552743 -2.201745
17 H 1.0000 0 1.008 -3.351167 -3.775910 3.534911
18 H 1.0000 0 1.008 -4.882592 -5.610256 0.836334
19 H 1.0000 0 1.008 1.316725 0.183006 -2.695053
20 H 1.0000 0 1.008 3.088018 -3.318120 1.670413
21 H 1.0000 0 1.008 3.370011 -3.473907 -4.172588
22 H 1.0000 0 1.008 4.585244 -5.942587 -1.850392
23 H 1.0000 0 1.008 4.994271 1.748223 1.033545
--------------------------------
INTERNAL COORDINATES (ANGSTROEM)
--------------------------------
C 0 0 0 0.000000000000 0.00000000 0.00000000
C 1 0 0 1.509169502736 0.00000000 0.00000000
C 2 1 0 1.548997150278 114.23180220 0.00000000
C 3 2 1 1.550655890069 112.85638290 20.69801881
C 4 3 2 1.502967907692 111.43302360 178.53166974
C 5 4 3 1.347551687193 124.52607628 238.36179306
C 4 3 2 1.572165190374 106.60317337 302.03185646
C 7 4 3 1.502884394392 113.40355178 189.54993232
C 8 7 4 1.347254452787 124.54163933 121.00177563
C 1 2 3 1.349447890883 123.58092576 10.57743831
H 1 2 3 1.104419346467 116.70282440 191.24671448
H 2 1 3 1.112878879284 107.04172800 238.52502046
H 2 1 3 1.111152786870 109.53855539 124.04988860
H 3 2 1 1.111121668186 110.21538556 261.21626916
H 3 2 1 1.108956702172 111.27645750 144.12538653
H 4 3 2 1.111333175298 108.59734110 57.47984925
H 5 4 3 1.106557512809 115.67248169 58.40666349
H 6 5 4 1.102429475447 119.58295523 359.87548538
H 6 5 4 1.100763923359 120.47979253 179.89054098
H 7 4 3 1.114393145383 107.41778522 308.22205064
H 8 7 4 1.106433470524 116.41500398 301.06820152
H 9 8 7 1.103252567404 119.06809026 359.87442231
H 9 8 7 1.100244005917 121.23998085 179.98183239
H 10 1 2 1.102157562024 120.13443460 180.47280482
---------------------------
INTERNAL COORDINATES (A.U.)
---------------------------
C 0 0 0 0.000000000000 0.00000000 0.00000000
C 1 0 0 2.851917049837 0.00000000 0.00000000
C 2 1 0 2.927180396249 114.23180220 0.00000000
C 3 2 1 2.930314960183 112.85638290 20.69801881
C 4 3 2 2.840197733610 111.43302360 178.53166974
C 5 4 3 2.546503640099 124.52607628 238.36179306
C 4 3 2 2.970961647092 106.60317337 302.03185646
C 7 4 3 2.840039916344 113.40355178 189.54993232
C 8 7 4 2.545941948474 124.54163933 121.00177563
C 1 2 3 2.550086945767 123.58092576 10.57743831
H 1 2 3 2.087050101827 116.70282440 191.24671448
H 2 1 3 2.103036302073 107.04172800 238.52502046
H 2 1 3 2.099774460128 109.53855539 124.04988860
H 3 2 1 2.099715654337 110.21538556 261.21626916
H 3 2 1 2.095624461482 111.27645750 144.12538653
H 4 3 2 2.100115344854 108.59734110 57.47984925
H 5 4 3 2.091090650642 115.67248169 58.40666349
H 6 5 4 2.083289790557 119.58295523 359.87548538
H 6 5 4 2.080142353250 120.47979253 179.89054098
H 7 4 3 2.105897850294 107.41778522 308.22205064
H 8 7 4 2.090856244694 116.41500398 301.06820152
H 9 8 7 2.084845208938 119.06809026 359.87442231
H 9 8 7 2.079159851671 121.23998085 179.98183239
H 10 1 2 2.082775948655 120.13443460 180.47280482
************************************************************
* 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 ... 4843
Total number of primitive shell pairs ... 18317
Primitive shell pairs kept ... 12124
la=0 lb=0: 1600 shell pairs
la=1 lb=0: 1818 shell pairs
la=1 lb=1: 541 shell pairs
la=2 lb=0: 527 shell pairs
la=2 lb=1: 306 shell pairs
la=2 lb=2: 51 shell pairs
Checking whether 4 symmetric matrices of dimension 210 fit in memory
:Max Core in MB = 4096.00
MB in use = 9.80
MB left = 4086.20
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= 506.193673668934 Eh
Diagonalization of the overlap matrix:
Smallest eigenvalue ... 5.653e-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 ... 104598
Total number of batches ... 1645
Average number of points per batch ... 63
Average number of grid points per atom ... 4358
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: 27.8 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: 12.7 MB
************************************************************
* Program running with 10 parallel MPI-processes *
* working on a common directory *
************************************************************
----------------------------------------D-I-I-S--------------------------------------------
Iteration Energy (Eh) Delta-E RMSDP MaxDP DIISErr Damp Time(sec)
-------------------------------------------------------------------------------------------
*** Starting incremental Fock matrix formation ***
1 -388.6031787293164257 0.00e+00 9.72e-04 5.79e-03 2.47e-02 0.700 0.1
2 -388.6050523675011732 -1.87e-03 8.70e-04 5.20e-03 1.91e-02 0.700 0.1
***Turning on AO-DIIS***
3 -388.6064857491446105 -1.43e-03 6.70e-04 4.03e-03 1.38e-02 0.700 0.1
4 -388.6075019164746323 -1.02e-03 1.64e-03 9.95e-03 9.81e-03 0.000 0.1
*** Initializing SOSCF ***
---------------------------------------S-O-S-C-F--------------------------------------
Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec)
--------------------------------------------------------------------------------------
5 -388.6098823823520547 -2.38e-03 6.19e-05 4.38e-04 2.51e-04 0.1
*** Restarting incremental Fock matrix formation ***
6 -388.6098837457597597 -1.36e-06 5.57e-05 4.44e-04 7.38e-05 0.1
7 -388.6098839208655704 -1.75e-07 3.53e-05 2.76e-04 1.08e-04 0.1
8 -388.6098839599769121 -3.91e-08 2.82e-05 2.12e-04 1.02e-04 0.1
9 -388.6098840991423344 -1.39e-07 1.49e-05 1.12e-04 2.51e-05 0.1
10 -388.6098841306484815 -3.15e-08 9.66e-06 7.01e-05 1.47e-05 0.1
11 -388.6098841488221183 -1.82e-08 2.96e-06 2.08e-05 3.42e-06 0.1
12 -388.6098841394941132 9.33e-09 1.79e-06 1.25e-05 4.23e-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 : -388.60988414288369 Eh -10574.61255 eV
Components:
Nuclear Repulsion : 506.19367366893408 Eh 13774.23013 eV
Electronic Energy : -894.80355781181777 Eh -24348.84268 eV
One Electron Energy: -1526.64686670327796 Eh -41542.17321 eV
Two Electron Energy: 631.84330889146020 Eh 17193.33053 eV
Virial components:
Potential Energy : -772.42446658298343 Eh -21018.73831 eV
Kinetic Energy : 383.81458244009974 Eh 10444.12576 eV
Virial Ratio : 2.01249379758397
DFT components:
N(Alpha) : 37.000039054529 electrons
N(Beta) : 37.000039054529 electrons
N(Total) : 74.000078109058 electrons
E(X) : -56.296727193014 Eh
E(C) : -2.426329036565 Eh
E(XC) : -58.723056229579 Eh
---------------
SCF CONVERGENCE
---------------
Last Energy change ... -9.3280e-09 Tolerance : 1.0000e-08
Last MAX-Density change ... 1.2466e-05 Tolerance : 1.0000e-07
Last RMS-Density change ... 1.7865e-06 Tolerance : 5.0000e-09
Last DIIS Error ... 2.5062e-04 Tolerance : 5.0000e-07
Last Orbital Gradient ... 4.2342e-06 Tolerance : 1.0000e-05
Last Orbital Rotation ... 8.1625e-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: 13.7 MB
-------------------------------------------------------------------------------
DFT DISPERSION CORRECTION
DFTD4 V3.4.0
-------------------------------------------------------------------------------
------------------------- ----------------
Dispersion correction -0.024751974
------------------------- ----------------
------------------------- --------------------
FINAL SINGLE POINT ENERGY -388.634636117330
------------------------- --------------------
************************************************************
* 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 : 0.000234497 0.000471824 0.000138956
2 C : -0.000138069 0.000478589 0.000030063
3 C : -0.000361609 0.000310261 -0.000110826
4 C : -0.000217713 -0.000007620 0.000078418
5 C : -0.000516049 -0.000313943 -0.000007718
6 C : -0.000461428 -0.000420827 0.000219340
7 C : 0.000239312 -0.000024428 -0.000104230
8 C : 0.000479057 -0.000356240 -0.000056335
9 C : 0.000412245 -0.000415679 -0.000281545
10 C : 0.000445701 0.000272809 0.000118142
11 H : 0.000070802 0.000100855 0.000044569
12 H : -0.000033009 0.000126601 -0.000019104
13 H : -0.000042832 0.000119768 0.000036355
14 H : -0.000113423 0.000084259 -0.000076360
15 H : -0.000128462 0.000088963 -0.000001702
16 H : -0.000060955 -0.000018285 0.000065699
17 H : -0.000142979 -0.000091556 -0.000047199
18 H : -0.000090498 -0.000097567 0.000074770
19 H : -0.000065079 -0.000073871 0.000020575
20 H : 0.000079004 -0.000020798 -0.000076353
21 H : 0.000131978 -0.000112182 0.000031695
22 H : 0.000081597 -0.000091451 -0.000088307
23 H : 0.000056256 -0.000074877 -0.000031756
24 H : 0.000141656 0.000065394 0.000042851
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 ... 0.0017483493
RMS gradient ... 0.0002060449
MAX gradient ... 0.0005160491
------------------
CARTESIAN GRADIENT
------------------
1 C : 0.000292213 0.001615159 -0.002302027
2 C : -0.001767742 0.002966994 0.001163434
3 C : -0.002750460 0.003918615 -0.000724427
4 C : 0.000044235 -0.003753315 0.008183370
5 C : -0.000630365 0.000129440 -0.003587181
6 C : -0.002173924 -0.005145025 0.006516166
7 C : -0.000711989 -0.000543063 -0.007059388
8 C : -0.001660684 0.003144227 0.000468310
9 C : 0.003071460 -0.005815923 -0.005083569
10 C : 0.003938680 -0.001967593 0.002688248
11 H : -0.000259750 0.000201764 0.001034244
12 H : 0.003061846 -0.001934213 -0.001225465
13 H : -0.001089290 -0.001373690 -0.000365642
14 H : 0.000374233 -0.000660833 0.000320349
15 H : -0.000407900 -0.001529231 -0.000867781
16 H : 0.000117080 0.002094573 -0.000505991
17 H : 0.000017404 0.000611134 -0.000074293
18 H : 0.001888378 0.002999761 -0.000678575
19 H : 0.000269894 0.000895717 -0.003176617
20 H : 0.000443932 0.000495654 0.000580959
21 H : 0.000285924 -0.000760341 -0.000279833
22 H : -0.001747249 0.003374979 0.001244999
23 H : -0.000257730 0.000279513 0.002319242
24 H : -0.000348197 0.000755698 0.001411467
Difference to translation invariance:
: 0.0000000000 0.0000000000 0.0000000000
Difference to rotation invariance:
: -0.0001456447 -0.0003053645 0.0001386644
Norm of the Cartesian gradient ... 0.0212041809
RMS gradient ... 0.0024989367
MAX gradient ... 0.0081833698
-------
TIMINGS
-------
Total SCF gradient time .... 0.729 sec
Densities .... 0.001 sec ( 0.1%)
One electron gradient .... 0.044 sec ( 6.0%)
RI-J Coulomb gradient .... 0.146 sec ( 20.1%)
XC gradient .... 0.504 sec ( 69.1%)
Maximum memory used throughout the entire SCFGRAD-calculation: 32.4 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 .... 116
Current Energy .... -388.634636117 Eh
Current gradient norm .... 0.021204181 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 .... 0.932006764
Lowest eigenvalues of augmented Hessian:
-0.003543570 0.014542436 0.014720026 0.016893967 0.021076734
Length of the computed step .... 0.388882244
The final length of the internal step .... 0.388882244
Converting the step to Cartesian space:
Initial RMS(Int)= 0.0361068099
Transforming coordinates:
Iter 0: RMS(Cart)= 0.1237382168 RMS(Int)= 0.5805479816
Iter 5: RMS(Cart)= 0.0000004088 RMS(Int)= 0.0000003151
done
Storing new coordinates .... done
The predicted energy change is .... -0.002039731
Previously predicted energy change .... -0.003646143
Actually observed energy change .... -0.004527152
Ratio of predicted to observed change .... 1.241627570
New trust radius .... 0.675000000
.--------------------.
----------------------|Geometry convergence|-------------------------
Item value Tolerance Converged
---------------------------------------------------------------------
Energy change -0.0045271520 0.0000050000 NO
RMS gradient 0.0013700239 0.0001000000 NO
MAX gradient 0.0047976223 0.0003000000 NO
RMS step 0.0361068099 0.0020000000 NO
MAX step 0.1107182735 0.0040000000 NO
-------------------------------------------------------------------------
........................................................
Max(Bonds) 0.0051 Max(Angles) 2.05
Max(Dihed) 6.34 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) 1.5092 0.000718 -0.0022 1.5070
2. B(C 2,C 1) 1.5490 0.000081 0.0029 1.5519
3. B(C 3,C 2) 1.5507 0.002622 -0.0021 1.5485
4. B(C 4,C 3) 1.5030 0.001000 -0.0006 1.5024
5. B(C 5,C 4) 1.3476 0.002568 -0.0018 1.3458
6. B(C 6,C 3) 1.5722 0.003740 -0.0046 1.5676
7. B(C 7,C 6) 1.5029 -0.000498 0.0051 1.5080
8. B(C 8,C 7) 1.3473 0.002737 -0.0019 1.3454
9. B(C 9,C 6) 1.5251 0.003195 -0.0027 1.5225
10. B(C 9,C 0) 1.3494 0.001788 -0.0008 1.3487
11. B(H 10,C 0) 1.1044 0.000459 0.0008 1.1052
12. B(H 11,C 1) 1.1129 -0.000412 -0.0003 1.1126
13. B(H 12,C 1) 1.1112 -0.000440 0.0013 1.1124
14. B(H 13,C 2) 1.1111 -0.000315 0.0008 1.1119
15. B(H 14,C 2) 1.1090 0.000004 -0.0001 1.1089
16. B(H 15,C 3) 1.1113 -0.000414 0.0028 1.1141
17. B(H 16,C 4) 1.1066 0.000001 0.0016 1.1082
18. B(H 17,C 5) 1.1024 0.000021 0.0013 1.1038
19. B(H 18,C 5) 1.1008 0.000174 0.0006 1.1014
20. B(H 19,C 6) 1.1144 -0.000531 0.0021 1.1164
21. B(H 20,C 7) 1.1064 0.000008 0.0004 1.1068
22. B(H 21,C 8) 1.1033 0.000116 0.0004 1.1036
23. B(H 22,C 8) 1.1002 0.000039 0.0011 1.1014
24. B(H 23,C 9) 1.1022 -0.000101 0.0003 1.1024
25. A(C 1,C 0,H 10) 116.70 -0.000468 -0.04 116.66
26. A(C 9,C 0,H 10) 119.71 0.000175 -0.23 119.48
27. A(C 1,C 0,C 9) 123.58 0.000295 0.27 123.86
28. A(C 2,C 1,H 12) 110.12 -0.002162 0.99 111.10
29. A(C 0,C 1,H 12) 109.54 0.001118 -0.75 108.79
30. A(H 11,C 1,H 12) 105.98 0.001625 -1.44 104.54
31. A(C 2,C 1,H 11) 109.57 0.000927 -0.29 109.28
32. A(C 0,C 1,H 11) 107.04 -0.002420 1.49 108.53
33. A(C 0,C 1,C 2) 114.23 0.000988 -0.11 114.13
34. A(H 13,C 2,H 14) 105.83 0.000287 -0.31 105.53
35. A(C 3,C 2,H 14) 109.40 -0.001040 0.23 109.62
36. A(C 1,C 2,H 14) 111.28 0.001343 -1.26 110.01
37. A(C 1,C 2,C 3) 112.86 -0.000751 1.00 113.85
38. A(C 1,C 2,H 13) 110.22 0.001148 -0.43 109.78
39. A(C 3,C 2,H 13) 106.94 -0.001016 0.80 107.74
40. A(C 6,C 3,H 15) 107.41 0.000111 -0.33 107.07
41. A(C 4,C 3,H 15) 109.79 0.000699 -1.06 108.73
42. A(C 4,C 3,C 6) 112.83 0.000169 -0.19 112.63
43. A(C 2,C 3,C 4) 111.43 -0.000499 -0.00 111.43
44. A(C 2,C 3,C 6) 106.60 -0.001048 1.83 108.43
45. A(C 2,C 3,H 15) 108.60 0.000566 -0.14 108.45
46. A(C 5,C 4,H 16) 119.80 0.001749 -0.64 119.16
47. A(C 3,C 4,H 16) 115.67 0.000647 -0.33 115.34
48. A(C 3,C 4,C 5) 124.53 -0.002397 0.97 125.50
49. A(C 4,C 5,H 18) 120.48 -0.002076 0.94 121.41
50. A(C 4,C 5,H 17) 119.58 -0.002722 1.11 120.70
51. A(H 17,C 5,H 18) 119.94 0.004798 -2.05 117.89
52. A(C 3,C 6,C 7) 113.40 0.000253 -0.53 112.88
53. A(C 7,C 6,C 9) 112.86 0.000251 -0.78 112.08
54. A(C 3,C 6,C 9) 106.57 -0.000897 2.01 108.58
55. A(C 9,C 6,H 19) 108.86 -0.000486 0.27 109.13
56. A(C 7,C 6,H 19) 107.53 -0.000095 -0.15 107.38
57. A(C 3,C 6,H 19) 107.42 0.000995 -0.82 106.60
58. A(C 8,C 7,H 20) 119.04 -0.000119 0.03 119.07
59. A(C 6,C 7,H 20) 116.42 0.001669 -0.70 115.71
60. A(C 6,C 7,C 8) 124.54 -0.001551 0.67 125.22
61. A(H 21,C 8,H 22) 119.69 0.004403 -1.90 117.79
62. A(C 7,C 8,H 22) 121.24 -0.000469 0.31 121.55
63. A(C 7,C 8,H 21) 119.07 -0.003933 1.59 120.65
64. A(C 0,C 9,C 6) 120.79 -0.001258 1.52 122.31
65. A(C 6,C 9,H 23) 119.06 0.001835 -1.25 117.81
66. A(C 0,C 9,H 23) 120.13 -0.000568 -0.28 119.85
67. D(H 11,C 1,C 0,C 9) -110.90 0.001136 -4.09 -114.99
68. D(H 12,C 1,C 0,C 9) 134.63 -0.000045 -2.85 131.78
69. D(H 11,C 1,C 0,H 10) 69.77 0.000938 -4.66 65.12
70. D(C 2,C 1,C 0,H 10) -168.75 0.001009 -4.04 -172.80
71. D(C 2,C 1,C 0,C 9) 10.58 0.001207 -3.48 7.10
72. D(C 3,C 2,C 1,H 11) 140.77 -0.002070 4.19 144.96
73. D(H 13,C 2,C 1,H 12) 137.48 0.000185 1.50 138.98
74. D(H 13,C 2,C 1,H 11) 21.29 -0.001077 2.84 24.12
75. D(H 13,C 2,C 1,C 0) -98.78 0.000698 1.21 -97.58
76. D(C 3,C 2,C 1,C 0) 20.70 -0.000295 2.57 23.26
77. D(C 3,C 2,C 1,H 12) -103.04 -0.000807 2.86 -100.18
78. D(C 6,C 3,C 2,C 1) -57.97 -0.001107 1.58 -56.39
79. D(C 4,C 3,C 2,H 14) 54.07 -0.000735 1.36 55.43
80. D(C 4,C 3,C 2,H 13) -60.11 -0.000029 1.20 -58.91
81. D(C 6,C 3,C 2,H 14) 177.57 -0.001534 2.31 179.87
82. D(C 6,C 3,C 2,H 13) 63.39 -0.000827 2.15 65.54
83. D(C 4,C 3,C 2,C 1) 178.53 -0.000309 0.63 179.16
84. D(H 16,C 4,C 3,C 6) -61.48 0.000505 0.19 -61.29
85. D(H 16,C 4,C 3,C 2) 58.41 -0.001082 2.44 60.84
86. D(C 5,C 4,C 3,H 15) -1.28 -0.000253 1.53 0.25
87. D(C 5,C 4,C 3,C 6) 118.48 0.000481 0.20 118.68
88. D(C 5,C 4,C 3,C 2) -121.64 -0.001106 2.45 -119.19
89. D(H 18,C 5,C 4,H 16) -0.16 0.000003 -0.03 -0.18
90. D(H 18,C 5,C 4,C 3) 179.89 0.000028 -0.04 179.85
91. D(H 17,C 5,C 4,H 16) 179.83 0.000022 -0.07 179.76
92. D(H 17,C 5,C 4,C 3) -0.12 0.000047 -0.09 -0.21
93. D(C 9,C 6,C 3,C 2) 64.76 0.002285 -5.76 59.01
94. D(C 7,C 6,C 3,H 15) 73.30 0.001927 -6.18 67.12
95. D(C 7,C 6,C 3,C 4) -47.82 0.000872 -4.48 -52.30
96. D(C 9,C 6,C 3,C 4) -172.61 0.001042 -4.64 -177.25
97. D(C 7,C 6,C 3,C 2) -170.45 0.002115 -5.60 -176.05
98. D(C 9,C 6,C 3,H 15) -51.48 0.002097 -6.34 -57.83
99. D(H 20,C 7,C 6,C 9) 62.39 -0.000237 0.52 62.91
100. D(H 20,C 7,C 6,C 3) -58.93 0.000569 -1.20 -60.13
101. D(C 8,C 7,C 6,H 19) 2.40 -0.000705 0.53 2.93
102. D(C 8,C 7,C 6,C 9) -117.68 -0.000189 0.78 -116.90
103. D(C 8,C 7,C 6,C 3) 121.00 0.000618 -0.93 120.07
104. D(H 22,C 8,C 7,H 20) -0.09 0.000056 0.07 -0.02
105. D(H 22,C 8,C 7,C 6) 179.98 0.000006 -0.20 179.78
106. D(H 21,C 8,C 7,H 20) 179.81 0.000071 0.04 179.84
107. D(H 21,C 8,C 7,C 6) -0.13 0.000020 -0.23 -0.36
108. D(H 23,C 9,C 6,C 7) 16.04 -0.001157 4.49 20.53
109. D(H 23,C 9,C 6,C 3) 141.16 -0.001320 4.80 145.96
110. D(C 0,C 9,C 6,H 19) 78.30 -0.001226 5.22 83.52
111. D(C 0,C 9,C 6,C 7) -162.39 -0.001517 4.72 -157.68
112. D(C 0,C 9,C 6,C 3) -37.27 -0.001680 5.02 -32.25
113. D(H 23,C 9,C 0,H 10) -0.22 -0.000100 0.07 -0.14
114. D(H 23,C 9,C 0,C 1) -179.53 -0.000300 -0.51 -180.03
115. D(C 6,C 9,C 0,H 10) 178.20 0.000301 -0.16 178.03
116. D(C 6,C 9,C 0,C 1) -1.11 0.000101 -0.74 -1.86
----------------------------------------------------------------------------
Geometry step timings:
Preparation and reading OPT file: 0.000 s ( 0.876 %)
Internal coordinates : 0.000 s ( 1.303 %)
B/P matrices and projection : 0.002 s (51.190 %)
Hessian update/contruction : 0.000 s ( 4.784 %)
Making the step : 0.001 s (14.443 %)
Converting the step to Cartesian: 0.000 s ( 1.752 %)
Storing new data : 0.000 s ( 0.382 %)
Checking convergence : 0.000 s ( 0.517 %)
Final printing : 0.001 s (24.730 %)
Total time : 0.004 s
Time for energy+gradient : 5.183 s
Time for complete geometry iter : 5.831 s
*************************************************************
* GEOMETRY OPTIMIZATION CYCLE 4 *
*************************************************************
---------------------------------
CARTESIAN COORDINATES (ANGSTROEM)
---------------------------------
C 0.996753 2.277514 0.480223
C -0.474034 2.547569 0.289279
C -1.296768 1.298356 -0.125377
C -0.635581 -0.044039 0.273216
C -1.481591 -1.216705 -0.134475
C -2.004871 -2.131329 0.702595
C 0.800570 -0.086766 -0.351380
C 1.511935 -1.394222 -0.109307
C 1.955732 -2.225370 -1.069645
C 1.588029 1.102973 0.179323
H 1.604009 3.103158 0.893819
H -0.591198 3.338468 -0.484437
H -0.879089 3.004361 1.219195
H -1.439412 1.292344 -1.228056
H -2.317273 1.353899 0.304845
H -0.511209 -0.061857 1.380234
H -1.672143 -1.308716 -1.222275
H -1.827862 -2.066340 1.790138
H -2.619582 -2.965610 0.329655
H 0.671128 0.023031 -1.454846
H 1.670886 -1.665094 0.952022
H 1.808995 -1.982294 -2.136121
H 2.472430 -3.166426 -0.823765
H 2.670144 0.973094 0.345140
----------------------------
CARTESIAN COORDINATES (A.U.)
----------------------------
NO LB ZA FRAG MASS X Y Z
0 C 6.0000 0 12.011 1.883590 4.303878 0.907489
1 C 6.0000 0 12.011 -0.895795 4.814208 0.546659
2 C 6.0000 0 12.011 -2.450536 2.453538 -0.236929
3 C 6.0000 0 12.011 -1.201075 -0.083221 0.516303
4 C 6.0000 0 12.011 -2.799801 -2.299240 -0.254122
5 C 6.0000 0 12.011 -3.788657 -4.027629 1.327712
6 C 6.0000 0 12.011 1.512858 -0.163964 -0.664013
7 C 6.0000 0 12.011 2.857144 -2.634697 -0.206560
8 C 6.0000 0 12.011 3.695799 -4.205339 -2.021336
9 C 6.0000 0 12.011 3.000940 2.084317 0.338871
10 H 1.0000 0 1.008 3.031138 5.864118 1.689073
11 H 1.0000 0 1.008 -1.117203 6.308790 -0.915454
12 H 1.0000 0 1.008 -1.661237 5.677420 2.303945
13 H 1.0000 0 1.008 -2.720094 2.442175 -2.320690
14 H 1.0000 0 1.008 -4.379011 2.558499 0.576074
15 H 1.0000 0 1.008 -0.966044 -0.116892 2.608264
16 H 1.0000 0 1.008 -3.159893 -2.473115 -2.309765
17 H 1.0000 0 1.008 -3.454158 -3.904817 3.382871
18 H 1.0000 0 1.008 -4.950293 -5.604191 0.622957
19 H 1.0000 0 1.008 1.268247 0.043523 -2.749261
20 H 1.0000 0 1.008 3.157516 -3.146571 1.799061
21 H 1.0000 0 1.008 3.418505 -3.745993 -4.036684
22 H 1.0000 0 1.008 4.672216 -5.983677 -1.556689
23 H 1.0000 0 1.008 5.045842 1.838881 0.652220
--------------------------------
INTERNAL COORDINATES (ANGSTROEM)
--------------------------------
C 0 0 0 0.000000000000 0.00000000 0.00000000
C 1 0 0 1.507515513721 0.00000000 0.00000000
C 2 1 0 1.552212137756 114.00344431 0.00000000
C 3 2 1 1.548569606118 113.73937352 23.26685087
C 4 3 2 1.502361635725 111.49046560 179.21560374
C 5 4 3 1.345751575250 125.49703189 240.71902026
C 4 3 2 1.566676847041 108.20503511 303.75764754
C 7 4 3 1.508005562721 113.08352109 183.94515948
C 8 7 4 1.345366824791 125.21523456 120.17073767
C 1 2 3 1.348960946774 123.73578617 7.06997042
H 1 2 3 1.105219307305 116.72015378 187.21751609
H 2 1 3 1.112603090317 108.55190416 237.92246721
H 2 1 3 1.112417341894 108.84013354 124.69724667
H 3 2 1 1.111883429597 109.71118507 262.47615267
H 3 2 1 1.108876660498 110.11109810 146.80587356
H 4 3 2 1.114125355559 108.49845163 59.58621730
H 5 4 3 1.108189621998 115.34128934 60.75013122
H 6 5 4 1.103769087118 120.69660069 359.79086829
H 6 5 4 1.101353230167 121.41489890 179.84819246
H 7 4 3 1.116444272225 106.56344397 301.68258406
H 8 7 4 1.106822396924 115.71244548 299.97204632
H 9 8 7 1.103625677792 120.65422786 359.64103789
H 9 8 7 1.101371863715 121.55106767 179.77769472
H 10 1 2 1.102423728159 119.95196682 180.05305031
---------------------------
INTERNAL COORDINATES (A.U.)
---------------------------
C 0 0 0 0.000000000000 0.00000000 0.00000000
C 1 0 0 2.848791463571 0.00000000 0.00000000
C 2 1 0 2.933255842107 114.00344431 0.00000000
C 3 2 1 2.926372454877 113.73937352 23.26685087
C 4 3 2 2.839052045630 111.49046560 179.21560374
C 5 4 3 2.543101921516 125.49703189 240.71902026
C 4 3 2 2.960590181262 108.20503511 303.75764754
C 7 4 3 2.849717521973 113.08352109 183.94515948
C 8 7 4 2.542374848518 125.21523456 120.17073767
C 1 2 3 2.549166754758 123.73578617 7.06997042
H 1 2 3 2.088561808728 116.72015378 187.21751609
H 2 1 3 2.102515136454 108.55190416 237.92246721
H 2 1 3 2.102164122805 108.84013354 124.69724667
H 3 2 1 2.101155174783 109.71118507 262.47615267
H 3 2 1 2.095473204638 110.11109810 146.80587356
H 4 3 2 2.105391800863 108.49845163 59.58621730
H 5 4 3 2.094174890029 115.34128934 60.75013122
H 6 5 4 2.085821289741 120.69660069 359.79086829
H 6 5 4 2.081255981724 121.41489890 179.84819246
H 7 4 3 2.109773918291 106.56344397 301.68258406
H 8 7 4 2.091591209077 115.71244548 299.97204632
H 9 8 7 2.085550285390 120.65422786 359.64103789
H 9 8 7 2.081291194028 121.55106767 179.77769472
H 10 1 2 2.083278929757 119.95196682 180.05305031
************************************************************
* 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 ... 4834
Total number of primitive shell pairs ... 18317
Primitive shell pairs kept ... 12087
la=0 lb=0: 1598 shell pairs
la=1 lb=0: 1817 shell pairs
la=1 lb=1: 538 shell pairs
la=2 lb=0: 527 shell pairs
la=2 lb=1: 305 shell pairs
la=2 lb=2: 49 shell pairs
Checking whether 4 symmetric matrices of dimension 210 fit in memory
:Max Core in MB = 4096.00
MB in use = 9.79
MB left = 4086.21
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= 505.194577031232 Eh
Diagonalization of the overlap matrix:
Smallest eigenvalue ... 5.677e-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 ... 104620
Total number of batches ... 1644
Average number of points per batch ... 63
Average number of grid points per atom ... 4359
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: 27.8 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: 12.7 MB
************************************************************
* Program running with 10 parallel MPI-processes *
* working on a common directory *
************************************************************
----------------------------------------D-I-I-S--------------------------------------------
Iteration Energy (Eh) Delta-E RMSDP MaxDP DIISErr Damp Time(sec)
-------------------------------------------------------------------------------------------
*** Starting incremental Fock matrix formation ***
1 -388.6013611254774673 0.00e+00 1.13e-03 7.93e-03 3.12e-02 0.700 0.1
2 -388.6044673686809006 -3.11e-03 1.03e-03 7.67e-03 2.41e-02 0.700 0.1
***Turning on AO-DIIS***
3 -388.6068565322194104 -2.39e-03 8.06e-04 6.04e-03 1.75e-02 0.700 0.1
4 -388.6085529200320821 -1.70e-03 1.99e-03 1.49e-02 1.24e-02 0.000 0.1
*** Initializing SOSCF ***
---------------------------------------S-O-S-C-F--------------------------------------
Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec)
--------------------------------------------------------------------------------------
5 -388.6125307534005628 -3.98e-03 8.27e-05 6.56e-04 3.74e-04 0.1
*** Restarting incremental Fock matrix formation ***
6 -388.6125333439439942 -2.59e-06 7.82e-05 6.53e-04 9.91e-05 0.1
7 -388.6125334442691042 -1.00e-07 5.41e-05 3.87e-04 2.17e-04 0.1
8 -388.6125338055804264 -3.61e-07 4.62e-05 4.16e-04 1.17e-04 0.1
9 -388.6125341106243809 -3.05e-07 1.26e-05 9.38e-05 1.60e-05 0.1
10 -388.6125341196920431 -9.07e-09 8.00e-06 5.07e-05 1.86e-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 : -388.61253414514948 Eh -10574.68466 eV
Components:
Nuclear Repulsion : 505.19457703123186 Eh 13747.04333 eV
Electronic Energy : -893.80711117638134 Eh -24321.72799 eV
One Electron Energy: -1524.64575198916305 Eh -41487.72011 eV
Two Electron Energy: 630.83864081278170 Eh 17165.99212 eV
Virial components:
Potential Energy : -772.40928324106471 Eh -21018.32515 eV
Kinetic Energy : 383.79674909591523 Eh 10443.64049 eV
Virial Ratio : 2.01254774841261
DFT components:
N(Alpha) : 37.000071450671 electrons
N(Beta) : 37.000071450671 electrons
N(Total) : 74.000142901341 electrons
E(X) : -56.293255500941 Eh
E(C) : -2.425562736094 Eh
E(XC) : -58.718818237035 Eh
---------------
SCF CONVERGENCE
---------------
Last Energy change ... 9.0677e-09 Tolerance : 1.0000e-08
Last MAX-Density change ... 5.0681e-05 Tolerance : 1.0000e-07
Last RMS-Density change ... 7.9997e-06 Tolerance : 5.0000e-09
Last DIIS Error ... 3.7396e-04 Tolerance : 5.0000e-07
Last Orbital Gradient ... 1.8606e-05 Tolerance : 1.0000e-05
Last Orbital Rotation ... 3.8743e-05 Tolerance : 1.0000e-05
Total SCF time: 0 days 0 hours 0 min 1 sec
Finished LeanSCF after 1.6 sec
Maximum memory used throughout the entire LEANSCF-calculation: 13.7 MB
-------------------------------------------------------------------------------
DFT DISPERSION CORRECTION
DFTD4 V3.4.0
-------------------------------------------------------------------------------
------------------------- ----------------
Dispersion correction -0.024650846
------------------------- ----------------
------------------------- --------------------
FINAL SINGLE POINT ENERGY -388.637184991296
------------------------- --------------------
************************************************************
* 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 : 0.000238123 0.000477188 0.000122508
2 C : -0.000141279 0.000477709 0.000052094
3 C : -0.000363375 0.000311578 -0.000086845
4 C : -0.000218150 -0.000011944 0.000073689
5 C : -0.000513454 -0.000305201 -0.000025349
6 C : -0.000466351 -0.000421748 0.000197350
7 C : 0.000238675 -0.000028272 -0.000109766
8 C : 0.000478904 -0.000347110 -0.000034701
9 C : 0.000417855 -0.000426038 -0.000252878
10 C : 0.000445858 0.000277364 0.000079071
11 H : 0.000071651 0.000100285 0.000038757
12 H : -0.000035178 0.000123114 -0.000013915
13 H : -0.000040282 0.000118210 0.000043451
14 H : -0.000112750 0.000084447 -0.000070517
15 H : -0.000126400 0.000089473 0.000006707
16 H : -0.000063147 -0.000024409 0.000066114
17 H : -0.000140385 -0.000089096 -0.000052866
18 H : -0.000090653 -0.000098059 0.000070101
19 H : -0.000065272 -0.000073741 0.000017323
20 H : 0.000076523 -0.000023047 -0.000080460
21 H : 0.000130702 -0.000109347 0.000040170
22 H : 0.000081448 -0.000093971 -0.000082447
23 H : 0.000056923 -0.000076326 -0.000026793
24 H : 0.000140013 0.000068942 0.000029202
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 ... 0.0017399007
RMS gradient ... 0.0002050493
MAX gradient ... 0.0005134535
------------------
CARTESIAN GRADIENT
------------------
1 C : 0.000595604 0.000438505 -0.000005490
2 C : -0.000966243 0.004255213 0.000164193
3 C : -0.002088017 -0.000855962 -0.000231328
4 C : -0.001057531 -0.003272360 -0.000534856
5 C : 0.000016776 0.000738886 0.000951533
6 C : -0.001196072 -0.002814800 0.001743374
7 C : 0.000916505 0.000826353 -0.000832967
8 C : 0.000223691 0.000477816 -0.000861810
9 C : 0.001339679 -0.002655599 -0.001913910
10 C : 0.002965311 -0.000482211 0.000639839
11 H : 0.000079921 0.000617467 0.001137392
12 H : 0.000695471 -0.000958999 -0.000342372
13 H : 0.000253356 0.000766464 -0.000748330
14 H : -0.000644055 0.000227036 0.000208195
15 H : -0.000154975 0.000248204 -0.000615229
16 H : -0.000026469 0.000458423 0.000376988
17 H : -0.000032482 0.000315895 -0.000619309
18 H : 0.000639844 0.000993165 0.000297477
19 H : -0.000077266 0.000008966 -0.000893578
20 H : -0.000908545 0.000007486 0.000198414
21 H : 0.000065185 -0.000345219 0.000073612
22 H : -0.000515692 0.001004042 0.000062275
23 H : 0.000105359 -0.000198437 0.000669786
24 H : -0.000229354 0.000199665 0.001076104
Difference to translation invariance:
: -0.0000000000 -0.0000000000 0.0000000000
Difference to rotation invariance:
: 0.0001198079 -0.0003490436 0.0000319779
Norm of the Cartesian gradient ... 0.0094040103
RMS gradient ... 0.0011082732
MAX gradient ... 0.0042552135
-------
TIMINGS
-------
Total SCF gradient time .... 0.702 sec
Densities .... 0.000 sec ( 0.1%)
One electron gradient .... 0.026 sec ( 3.7%)
RI-J Coulomb gradient .... 0.144 sec ( 20.4%)
XC gradient .... 0.499 sec ( 71.1%)
Maximum memory used throughout the entire SCFGRAD-calculation: 32.4 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 .... 116
Current Energy .... -388.637184991 Eh
Current gradient norm .... 0.009404010 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 .... 0.919792309
Lowest eigenvalues of augmented Hessian:
-0.001983588 0.009592872 0.014640298 0.016893372 0.019575488
Length of the computed step .... 0.426624071
The final length of the internal step .... 0.426624071
Converting the step to Cartesian space:
Initial RMS(Int)= 0.0396110506
Transforming coordinates:
Iter 0: RMS(Cart)= 0.1249214230 RMS(Int)= 1.1578410256
Iter 5: RMS(Cart)= 0.0000006094 RMS(Int)= 0.0000004246
done
Storing new coordinates .... done
The predicted energy change is .... -0.001172308
Previously predicted energy change .... -0.002039731
Actually observed energy change .... -0.002548874
Ratio of predicted to observed change .... 1.249612701
New trust radius .... 0.700000000
.--------------------.
----------------------|Geometry convergence|-------------------------
Item value Tolerance Converged
---------------------------------------------------------------------
Energy change -0.0025488740 0.0000050000 NO
RMS gradient 0.0008991829 0.0001000000 NO
MAX gradient 0.0033425277 0.0003000000 NO
RMS step 0.0396110506 0.0020000000 NO
MAX step 0.1072450184 0.0040000000 NO
-------------------------------------------------------------------------
........................................................
Max(Bonds) 0.0074 Max(Angles) 1.51
Max(Dihed) 6.14 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) 1.5075 0.001668 -0.0041 1.5034
2. B(C 2,C 1) 1.5522 0.003343 -0.0048 1.5474
3. B(C 3,C 2) 1.5486 0.003176 -0.0063 1.5422
4. B(C 4,C 3) 1.5024 0.000546 -0.0005 1.5018
5. B(C 5,C 4) 1.3458 0.002200 -0.0026 1.3432
6. B(C 6,C 3) 1.5667 0.003307 -0.0074 1.5593
7. B(C 7,C 6) 1.5080 0.001743 0.0007 1.5087
8. B(C 8,C 7) 1.3454 0.002298 -0.0027 1.3427
9. B(C 9,C 6) 1.5222 0.002935 -0.0044 1.5179
10. B(C 9,C 0) 1.3490 0.002009 -0.0014 1.3475
11. B(H 10,C 0) 1.1052 0.000930 -0.0008 1.1044
12. B(H 11,C 1) 1.1126 -0.000516 0.0005 1.1131
13. B(H 12,C 1) 1.1124 -0.000404 0.0015 1.1140
14. B(H 13,C 2) 1.1119 -0.000127 0.0005 1.1124
15. B(H 14,C 2) 1.1089 -0.000083 0.0002 1.1091
16. B(H 15,C 3) 1.1141 0.000366 0.0010 1.1151
17. B(H 16,C 4) 1.1082 0.000583 0.0000 1.1082
18. B(H 17,C 5) 1.1038 0.000460 0.0001 1.1039
19. B(H 18,C 5) 1.1014 0.000336 -0.0000 1.1013
20. B(H 19,C 6) 1.1164 -0.000088 0.0013 1.1177
21. B(H 20,C 7) 1.1068 0.000162 -0.0001 1.1068
22. B(H 21,C 8) 1.1036 0.000233 -0.0001 1.1035
23. B(H 22,C 8) 1.1014 0.000367 0.0002 1.1016
24. B(H 23,C 9) 1.1024 -0.000087 0.0003 1.1027
25. A(C 1,C 0,H 10) 116.72 -0.000504 0.01 116.73
26. A(C 9,C 0,H 10) 119.54 0.000211 -0.24 119.30
27. A(C 1,C 0,C 9) 123.74 0.000293 0.23 123.97
28. A(C 2,C 1,H 12) 111.15 0.000426 0.38 111.53
29. A(C 0,C 1,H 12) 108.84 -0.000223 -0.25 108.59
30. A(H 11,C 1,H 12) 104.54 -0.000137 -0.72 103.82
31. A(C 2,C 1,H 11) 109.30 0.000326 -0.19 109.11
32. A(C 0,C 1,H 11) 108.55 -0.000161 0.83 109.38
33. A(C 0,C 1,C 2) 114.00 -0.000235 -0.09 113.92
34. A(H 13,C 2,H 14) 105.48 -0.000415 -0.09 105.39
35. A(C 3,C 2,H 14) 109.66 0.000630 -0.11 109.56
36. A(C 1,C 2,H 14) 110.11 -0.000385 -0.69 109.42
37. A(C 1,C 2,C 3) 113.74 0.000407 0.39 114.13
38. A(C 1,C 2,H 13) 109.71 0.000050 -0.20 109.51
39. A(C 3,C 2,H 13) 107.78 -0.000347 0.66 108.44
40. A(C 6,C 3,H 15) 107.06 -0.000110 -0.07 106.99
41. A(C 4,C 3,H 15) 108.66 -0.000499 -0.47 108.19
42. A(C 4,C 3,C 6) 112.75 0.000815 -0.58 112.18
43. A(C 2,C 3,C 4) 111.49 0.000328 -0.32 111.17
44. A(C 2,C 3,C 6) 108.21 -0.000832 1.47 109.67
45. A(C 2,C 3,H 15) 108.50 0.000275 -0.02 108.47
46. A(C 5,C 4,H 16) 119.16 0.000274 -0.40 118.76
47. A(C 3,C 4,H 16) 115.34 -0.000442 -0.09 115.25
48. A(C 3,C 4,C 5) 125.50 0.000169 0.49 125.99
49. A(C 4,C 5,H 18) 121.41 -0.000356 0.59 122.00
50. A(C 4,C 5,H 17) 120.70 -0.001002 0.82 121.51
51. A(H 17,C 5,H 18) 117.89 0.001358 -1.40 116.48
52. A(C 3,C 6,C 7) 113.08 0.000650 -0.76 112.32
53. A(C 7,C 6,C 9) 112.19 -0.000041 -0.78 111.41
54. A(C 3,C 6,C 9) 108.29 -0.000078 1.51 109.81
55. A(C 9,C 6,H 19) 109.13 0.000330 0.10 109.23
56. A(C 7,C 6,H 19) 107.37 -0.000376 0.02 107.40
57. A(C 3,C 6,H 19) 106.56 -0.000512 -0.07 106.50
58. A(C 8,C 7,H 20) 119.07 -0.000399 0.09 119.17
59. A(C 6,C 7,H 20) 115.71 0.000231 -0.44 115.27
60. A(C 6,C 7,C 8) 125.22 0.000169 0.34 125.56
61. A(H 21,C 8,H 22) 117.79 0.001185 -1.28 116.51
62. A(C 7,C 8,H 22) 121.55 -0.000062 0.20 121.75
63. A(C 7,C 8,H 21) 120.65 -0.001123 1.09 121.74
64. A(C 0,C 9,C 6) 122.11 -0.000069 1.21 123.32
65. A(C 6,C 9,H 23) 117.91 0.000562 -0.99 116.93
66. A(C 0,C 9,H 23) 119.95 -0.000488 -0.22 119.73
67. D(H 11,C 1,C 0,C 9) -115.01 0.000761 -5.01 -120.02
68. D(H 12,C 1,C 0,C 9) 131.77 0.001119 -4.46 127.31
69. D(H 11,C 1,C 0,H 10) 65.14 0.000637 -5.51 59.63
70. D(C 2,C 1,C 0,H 10) -172.78 0.000779 -5.19 -177.98
71. D(C 2,C 1,C 0,C 9) 7.07 0.000903 -4.70 2.37
72. D(C 3,C 2,C 1,H 11) 144.93 -0.000720 5.08 150.01
73. D(H 13,C 2,C 1,H 12) 139.02 -0.000319 3.34 142.37
74. D(H 13,C 2,C 1,H 11) 24.14 -0.000586 4.12 28.26
75. D(H 13,C 2,C 1,C 0) -97.52 -0.000457 3.24 -94.28
76. D(C 3,C 2,C 1,C 0) 23.27 -0.000591 4.20 27.47
77. D(C 3,C 2,C 1,H 12) -100.19 -0.000453 4.30 -95.88
78. D(C 6,C 3,C 2,C 1) -56.24 0.000187 0.16 -56.09
79. D(C 4,C 3,C 2,H 14) 55.43 -0.000753 0.69 56.12
80. D(C 4,C 3,C 2,H 13) -58.92 -0.000400 0.49 -58.42
81. D(C 6,C 3,C 2,H 14) 179.98 -0.000086 0.82 180.80
82. D(C 6,C 3,C 2,H 13) 65.63 0.000267 0.63 66.25
83. D(C 4,C 3,C 2,C 1) 179.22 -0.000479 0.02 179.24
84. D(H 16,C 4,C 3,C 6) -61.20 -0.000027 0.60 -60.60
85. D(H 16,C 4,C 3,C 2) 60.75 -0.000278 1.95 62.70
86. D(C 5,C 4,C 3,H 15) 0.25 -0.000156 1.64 1.89
87. D(C 5,C 4,C 3,C 6) 118.77 -0.000124 0.84 119.61
88. D(C 5,C 4,C 3,C 2) -119.28 -0.000375 2.19 -117.09
89. D(H 18,C 5,C 4,H 16) -0.18 -0.000031 0.06 -0.12
90. D(H 18,C 5,C 4,C 3) 179.85 0.000068 -0.19 179.66
91. D(H 17,C 5,C 4,H 16) 179.76 0.000003 -0.02 179.74
92. D(H 17,C 5,C 4,C 3) -0.21 0.000103 -0.27 -0.48
93. D(C 9,C 6,C 3,C 2) 58.97 0.000411 -5.14 53.83
94. D(C 7,C 6,C 3,H 15) 67.18 0.000916 -6.14 61.04
95. D(C 7,C 6,C 3,C 4) -52.27 0.001123 -5.15 -57.42
96. D(C 9,C 6,C 3,C 4) -177.25 0.000779 -4.81 -182.06
97. D(C 7,C 6,C 3,C 2) -176.05 0.000755 -5.48 -181.53
98. D(C 9,C 6,C 3,H 15) -57.80 0.000571 -5.81 -63.60
99. D(H 20,C 7,C 6,C 9) 62.81 0.000221 0.10 62.92
100. D(H 20,C 7,C 6,C 3) -60.03 -0.000138 -0.77 -60.80
101. D(C 8,C 7,C 6,H 19) 2.91 0.000219 0.10 3.01
102. D(C 8,C 7,C 6,C 9) -116.99 0.000081 0.44 -116.54
103. D(C 8,C 7,C 6,C 3) 120.17 -0.000279 -0.43 119.74
104. D(H 22,C 8,C 7,H 20) -0.02 -0.000062 0.13 0.11
105. D(H 22,C 8,C 7,C 6) 179.78 0.000083 -0.22 179.56
106. D(H 21,C 8,C 7,H 20) 179.85 -0.000051 0.09 179.93
107. D(H 21,C 8,C 7,C 6) -0.36 0.000095 -0.26 -0.62
108. D(H 23,C 9,C 6,C 7) 20.56 -0.001494 5.84 26.40
109. D(H 23,C 9,C 6,C 3) 146.07 -0.000744 5.49 151.55
110. D(C 0,C 9,C 6,H 19) 83.53 -0.001373 6.00 89.53
111. D(C 0,C 9,C 6,C 7) -157.60 -0.001650 5.59 -152.01
112. D(C 0,C 9,C 6,C 3) -32.09 -0.000900 5.24 -26.86
113. D(H 23,C 9,C 0,H 10) -0.10 -0.000153 -0.11 -0.20
114. D(H 23,C 9,C 0,C 1) -179.95 -0.000279 -0.62 -180.56
115. D(C 6,C 9,C 0,H 10) 178.02 0.000025 0.13 178.15
116. D(C 6,C 9,C 0,C 1) -1.82 -0.000101 -0.38 -2.21
----------------------------------------------------------------------------
Geometry step timings:
Preparation and reading OPT file: 0.000 s ( 0.406 %)
Internal coordinates : 0.000 s ( 0.345 %)
B/P matrices and projection : 0.001 s (16.264 %)
Hessian update/contruction : 0.000 s ( 4.629 %)
Making the step : 0.001 s (12.528 %)
Converting the step to Cartesian: 0.000 s ( 1.543 %)
Storing new data : 0.000 s ( 0.365 %)
Checking convergence : 0.000 s ( 0.386 %)
Final printing : 0.003 s (63.533 %)
Total time : 0.005 s
Time for energy+gradient : 4.850 s
Time for complete geometry iter : 5.484 s
*************************************************************
* GEOMETRY OPTIMIZATION CYCLE 5 *
*************************************************************
---------------------------------
CARTESIAN COORDINATES (ANGSTROEM)
---------------------------------
C 1.006190 2.292822 0.416891
C -0.476313 2.539350 0.363700
C -1.297950 1.304766 -0.078945
C -0.629788 -0.044975 0.253537
C -1.484618 -1.198843 -0.186181
C -2.031055 -2.127061 0.616276
C 0.794766 -0.089839 -0.377314
C 1.526077 -1.370936 -0.060995
C 1.974322 -2.257594 -0.964194
C 1.585202 1.127182 0.067007
H 1.638632 3.130532 0.760314
H -0.686024 3.385284 -0.328765
H -0.810311 2.919255 1.356182
H -1.474433 1.350440 -1.176300
H -2.305565 1.345004 0.382666
H -0.498398 -0.111755 1.358849
H -1.667096 -1.263190 -1.277395
H -1.875374 -2.109007 1.708990
H -2.654064 -2.945385 0.222385
H 0.652285 -0.051664 -1.485234
H 1.699446 -1.562731 1.015152
H 1.823991 -2.109368 -2.047360
H 2.508788 -3.172397 -0.662602
H 2.681289 1.020111 0.123337
----------------------------
CARTESIAN COORDINATES (A.U.)
----------------------------
NO LB ZA FRAG MASS X Y Z
0 C 6.0000 0 12.011 1.901423 4.332806 0.787809
1 C 6.0000 0 12.011 -0.900102 4.798677 0.687293
2 C 6.0000 0 12.011 -2.452769 2.465651 -0.149184
3 C 6.0000 0 12.011 -1.190126 -0.084991 0.479116
4 C 6.0000 0 12.011 -2.805521 -2.265485 -0.351832
5 C 6.0000 0 12.011 -3.838138 -4.019564 1.164593
6 C 6.0000 0 12.011 1.501890 -0.169772 -0.713019
7 C 6.0000 0 12.011 2.883868 -2.590694 -0.115263
8 C 6.0000 0 12.011 3.730928 -4.266234 -1.822063
9 C 6.0000 0 12.011 2.995598 2.130066 0.126625
10 H 1.0000 0 1.008 3.096566 5.915848 1.436786
11 H 1.0000 0 1.008 -1.296398 6.397261 -0.621277
12 H 1.0000 0 1.008 -1.531266 5.516592 2.562813
13 H 1.0000 0 1.008 -2.786275 2.551961 -2.222885
14 H 1.0000 0 1.008 -4.356887 2.541690 0.723133
15 H 1.0000 0 1.008 -0.941835 -0.211187 2.567852
16 H 1.0000 0 1.008 -3.150354 -2.387083 -2.413926
17 H 1.0000 0 1.008 -3.543943 -3.985446 3.229522
18 H 1.0000 0 1.008 -5.015455 -5.565971 0.420246
19 H 1.0000 0 1.008 1.232639 -0.097631 -2.806686
20 H 1.0000 0 1.008 3.211488 -2.953133 1.918360
21 H 1.0000 0 1.008 3.446844 -3.986127 -3.868951
22 H 1.0000 0 1.008 4.740922 -5.994961 -1.252137
23 H 1.0000 0 1.008 5.066901 1.927731 0.233073
--------------------------------
INTERNAL COORDINATES (ANGSTROEM)
--------------------------------
C 0 0 0 0.000000000000 0.00000000 0.00000000
C 1 0 0 1.503801957708 0.00000000 0.00000000
C 2 1 0 1.547649637851 113.74803129 0.00000000
C 3 2 1 1.542331407183 113.98255733 27.49307857
C 4 3 2 1.501831448547 111.26422300 179.29995646
C 5 4 3 1.343175823951 125.98605329 242.83998111
C 4 3 2 1.558633290508 109.50488620 304.04928195
C 7 4 3 1.508669542737 112.49609563 178.44760685
C 8 7 4 1.342704041728 125.55815421 119.83055018
C 1 2 3 1.347735005468 123.78917191 2.36553769
H 1 2 3 1.104391925154 116.82064975 182.03246600
H 2 1 3 1.113144805608 109.40929649 237.63695904
H 2 1 3 1.113958128523 108.66161939 124.93153113
H 3 2 1 1.112394667575 109.48853574 265.76808119
H 3 2 1 1.109050161929 109.53306723 150.69466548
H 4 3 2 1.115094898067 108.48970067 60.46227710
H 5 4 3 1.108235269876 115.25338820 62.62907371
H 6 5 4 1.103895772299 121.51386434 359.51854002
H 6 5 4 1.101337301278 122.00153614 179.66195420
H 7 4 3 1.117696887400 106.48183381 295.80926873
H 8 7 4 1.106767546833 115.27419967 299.29129625
H 9 8 7 1.103548355180 121.74059252 359.37616465
H 9 8 7 1.101578859300 121.74864616 179.55471034
H 10 1 2 1.102743125147 119.85066313 179.48905947
---------------------------
INTERNAL COORDINATES (A.U.)
---------------------------
C 0 0 0 0.000000000000 0.00000000 0.00000000
C 1 0 0 2.841773859723 0.00000000 0.00000000
C 2 1 0 2.924633966800 113.74803129 0.00000000
C 3 2 1 2.914583967320 113.98255733 27.49307857
C 4 3 2 2.838050137065 111.26422300 179.29995646
C 5 4 3 2.538234456972 125.98605329 242.83998111
C 4 3 2 2.945390062272 109.50488620 304.04928195
C 7 4 3 2.850972262362 112.49609563 178.44760685
C 8 7 4 2.537342917775 125.55815421 119.83055018
C 1 2 3 2.546850061434 123.78917191 2.36553769
H 1 2 3 2.086998283055 116.82064975 182.03246600
H 2 1 3 2.103538829997 109.40929649 237.63695904
H 2 1 3 2.105075787564 108.66161939 124.93153113
H 3 2 1 2.102121274551 109.48853574 265.76808119
H 3 2 1 2.095801074828 109.53306723 150.69466548
H 4 3 2 2.107223970680 108.48970067 60.46227710
H 5 4 3 2.094261152019 115.25338820 62.62907371
H 6 5 4 2.086060690039 121.51386434 359.51854002
H 6 5 4 2.081225880487 122.00153614 179.66195420
H 7 4 3 2.112141017923 106.48183381 295.80926873
H 8 7 4 2.091487557426 115.27419967 299.29129625
H 9 8 7 2.085404166829 121.74059252 359.37616465
H 9 8 7 2.081682358994 121.74864616 179.55471034
H 10 1 2 2.083882502593 119.85066313 179.48905947
************************************************************
* 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 ... 4833
Total number of primitive shell pairs ... 18317
Primitive shell pairs kept ... 12080
la=0 lb=0: 1598 shell pairs
la=1 lb=0: 1816 shell pairs
la=1 lb=1: 538 shell pairs
la=2 lb=0: 524 shell pairs
la=2 lb=1: 308 shell pairs
la=2 lb=2: 49 shell pairs
Checking whether 4 symmetric matrices of dimension 210 fit in memory
:Max Core in MB = 4096.00
MB in use = 9.79
MB left = 4086.21
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= 505.558416180806 Eh
Diagonalization of the overlap matrix:
Smallest eigenvalue ... 5.633e-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 ... 104627
Total number of batches ... 1647
Average number of points per batch ... 63
Average number of grid points per atom ... 4359
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: 27.8 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: 12.7 MB
************************************************************
* Program running with 10 parallel MPI-processes *
* working on a common directory *
************************************************************
----------------------------------------D-I-I-S--------------------------------------------
Iteration Energy (Eh) Delta-E RMSDP MaxDP DIISErr Damp Time(sec)
-------------------------------------------------------------------------------------------
*** Starting incremental Fock matrix formation ***
1 -388.6020299535759364 0.00e+00 1.15e-03 8.97e-03 3.11e-02 0.700 0.1
2 -388.6053519078589602 -3.32e-03 1.06e-03 8.68e-03 2.44e-02 0.700 0.1
***Turning on AO-DIIS***
3 -388.6079168889374955 -2.56e-03 8.34e-04 6.84e-03 1.80e-02 0.700 0.1
4 -388.6097403986886434 -1.82e-03 2.06e-03 1.69e-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 -388.6140182429145966 -4.28e-03 9.16e-05 7.84e-04 4.25e-04 0.1
*** Restarting incremental Fock matrix formation ***
6 -388.6140214137207636 -3.17e-06 8.63e-05 7.43e-04 1.34e-04 0.1
7 -388.6140216263551679 -2.13e-07 6.07e-05 4.31e-04 2.22e-04 0.1
8 -388.6140219528938928 -3.27e-07 5.19e-05 4.63e-04 1.39e-04 0.1
9 -388.6140223687384037 -4.16e-07 1.45e-05 1.30e-04 1.96e-05 0.1
10 -388.6140223756482897 -6.91e-09 9.49e-06 7.32e-05 1.91e-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 : -388.61402241076001 Eh -10574.72516 eV
Components:
Nuclear Repulsion : 505.55841618080586 Eh 13756.94389 eV
Electronic Energy : -894.17243859156588 Eh -24331.66905 eV
One Electron Energy: -1525.35603275292965 Eh -41507.04783 eV
Two Electron Energy: 631.18359416136377 Eh 17175.37878 eV
Virial components:
Potential Energy : -772.45245381460313 Eh -21019.49988 eV
Kinetic Energy : 383.83843140384312 Eh 10444.77472 eV
Virial Ratio : 2.01244166976572
DFT components:
N(Alpha) : 37.000103744921 electrons
N(Beta) : 37.000103744921 electrons
N(Total) : 74.000207489843 electrons
E(X) : -56.303655848194 Eh
E(C) : -2.426328448114 Eh
E(XC) : -58.729984296309 Eh
---------------
SCF CONVERGENCE
---------------
Last Energy change ... 6.9099e-09 Tolerance : 1.0000e-08
Last MAX-Density change ... 7.3191e-05 Tolerance : 1.0000e-07
Last RMS-Density change ... 9.4945e-06 Tolerance : 5.0000e-09
Last DIIS Error ... 4.2530e-04 Tolerance : 5.0000e-07
Last Orbital Gradient ... 1.9102e-05 Tolerance : 1.0000e-05
Last Orbital Rotation ... 3.8907e-05 Tolerance : 1.0000e-05
Total SCF time: 0 days 0 hours 0 min 1 sec
Finished LeanSCF after 1.6 sec
Maximum memory used throughout the entire LEANSCF-calculation: 13.7 MB
-------------------------------------------------------------------------------
DFT DISPERSION CORRECTION
DFTD4 V3.4.0
-------------------------------------------------------------------------------
------------------------- ----------------
Dispersion correction -0.024659508
------------------------- ----------------
------------------------- --------------------
FINAL SINGLE POINT ENERGY -388.638681918802
------------------------- --------------------
************************************************************
* 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 : 0.000239276 0.000484275 0.000105813
2 C : -0.000143238 0.000477003 0.000077795
3 C : -0.000364145 0.000313996 -0.000065342
4 C : -0.000216886 -0.000013891 0.000069699
5 C : -0.000512790 -0.000298925 -0.000043484
6 C : -0.000473850 -0.000424019 0.000177811
7 C : 0.000237212 -0.000031479 -0.000118164
8 C : 0.000479910 -0.000342067 -0.000013439
9 C : 0.000425556 -0.000437854 -0.000223531
10 C : 0.000444622 0.000283503 0.000038345
11 H : 0.000072613 0.000101082 0.000032823
12 H : -0.000036887 0.000119985 -0.000007032
13 H : -0.000038214 0.000117256 0.000051501
14 H : -0.000111859 0.000085742 -0.000064713
15 H : -0.000124725 0.000089768 0.000013532
16 H : -0.000063831 -0.000028325 0.000065925
17 H : -0.000138358 -0.000087115 -0.000058382
18 H : -0.000091992 -0.000099378 0.000066286
19 H : -0.000066048 -0.000073943 0.000014393
20 H : 0.000074488 -0.000025015 -0.000084218
21 H : 0.000129670 -0.000107315 0.000048280
22 H : 0.000082654 -0.000097799 -0.000076745
23 H : 0.000057988 -0.000078104 -0.000021595
24 H : 0.000138835 0.000072618 0.000014441
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 ... 0.0017398077
RMS gradient ... 0.0002050383
MAX gradient ... 0.0005127902
------------------
CARTESIAN GRADIENT
------------------
1 C : 0.000372859 -0.000628930 0.001033291
2 C : 0.000179832 0.002614812 -0.000355670
3 C : 0.000216374 -0.003880768 -0.000033111
4 C : -0.000677243 -0.000676039 -0.004337844
5 C : 0.000305308 0.000582115 0.002968005
6 C : 0.000247307 0.000160038 -0.001574764
7 C : 0.001436283 0.001554511 0.002462300
8 C : 0.000851705 -0.001128272 -0.001860986
9 C : -0.000436101 0.000812722 0.000705535
10 C : 0.000581599 -0.000023661 -0.000104936
11 H : -0.000103678 0.000274149 0.000681942
12 H : -0.000556755 -0.000399186 -0.000057348
13 H : 0.000506400 0.001818944 -0.000715197
14 H : -0.001269104 0.000804012 0.000238989
15 H : 0.000077376 0.000979083 -0.000105451
16 H : -0.000010319 -0.000531327 0.000416150
17 H : -0.000117309 -0.000009086 -0.000406600
18 H : -0.000363183 -0.000462571 0.000331971
19 H : -0.000128187 -0.000363161 0.000672435
20 H : -0.001547292 -0.000349820 -0.000069729
21 H : -0.000021969 0.000007126 0.000111349
22 H : 0.000372830 -0.000688788 -0.000255267
23 H : 0.000162163 -0.000279614 -0.000457117
24 H : -0.000078897 -0.000186290 0.000712050
Difference to translation invariance:
: 0.0000000000 0.0000000000 0.0000000000
Difference to rotation invariance:
: 0.0002436665 -0.0001168649 -0.0000764211
Norm of the Cartesian gradient ... 0.0093329970
RMS gradient ... 0.0010999042
MAX gradient ... 0.0043378442
-------
TIMINGS
-------
Total SCF gradient time .... 0.749 sec
Densities .... 0.001 sec ( 0.1%)
One electron gradient .... 0.048 sec ( 6.4%)
RI-J Coulomb gradient .... 0.166 sec ( 22.2%)
XC gradient .... 0.500 sec ( 66.8%)
Maximum memory used throughout the entire SCFGRAD-calculation: 32.4 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 .... 116
Current Energy .... -388.638681919 Eh
Current gradient norm .... 0.009332997 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 .... 0.896932496
Lowest eigenvalues of augmented Hessian:
-0.001483964 0.005236515 0.014657572 0.016894355 0.021085681
Length of the computed step .... 0.492977455
The final length of the internal step .... 0.492977455
Converting the step to Cartesian space:
Initial RMS(Int)= 0.0457718076
Transforming coordinates:
Iter 0: RMS(Cart)= 0.1289153121 RMS(Int)= 0.5751594972
Iter 5: RMS(Cart)= 0.0000011926 RMS(Int)= 0.0000007843
done
Storing new coordinates .... done
The predicted energy change is .... -0.000922303
Previously predicted energy change .... -0.001172308
Actually observed energy change .... -0.001496928
Ratio of predicted to observed change .... 1.276905828
New trust radius .... 0.700000000
.--------------------.
----------------------|Geometry convergence|-------------------------
Item value Tolerance Converged
---------------------------------------------------------------------
Energy change -0.0014969275 0.0000050000 NO
RMS gradient 0.0006352735 0.0001000000 NO
MAX gradient 0.0027221647 0.0003000000 NO
RMS step 0.0457718076 0.0020000000 NO
MAX step 0.1195528590 0.0040000000 NO
-------------------------------------------------------------------------
........................................................
Max(Bonds) 0.0081 Max(Angles) 1.17
Max(Dihed) 6.85 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) 1.5038 0.000593 -0.0032 1.5006
2. B(C 2,C 1) 1.5476 0.002722 -0.0081 1.5395
3. B(C 3,C 2) 1.5423 0.000812 -0.0056 1.5368
4. B(C 4,C 3) 1.5018 -0.000486 0.0007 1.5026
5. B(C 5,C 4) 1.3432 0.000224 -0.0017 1.3414
6. B(C 6,C 3) 1.5586 0.000564 -0.0057 1.5530
7. B(C 7,C 6) 1.5087 0.001168 -0.0006 1.5080
8. B(C 8,C 7) 1.3427 0.000139 -0.0017 1.3410
9. B(C 9,C 6) 1.5177 0.000864 -0.0031 1.5146
10. B(C 9,C 0) 1.3477 0.000724 -0.0008 1.3469
11. B(H 10,C 0) 1.1044 0.000360 -0.0009 1.1035
12. B(H 11,C 1) 1.1131 -0.000161 0.0005 1.1136
13. B(H 12,C 1) 1.1140 -0.000171 0.0014 1.1153
14. B(H 13,C 2) 1.1124 -0.000001 0.0004 1.1128
15. B(H 14,C 2) 1.1091 -0.000078 0.0003 1.1093
16. B(H 15,C 3) 1.1151 0.000444 0.0000 1.1151
17. B(H 16,C 4) 1.1082 0.000418 -0.0006 1.1077
18. B(H 17,C 5) 1.1039 0.000274 -0.0002 1.1037
19. B(H 18,C 5) 1.1013 0.000100 -0.0001 1.1013
20. B(H 19,C 6) 1.1177 0.000255 0.0003 1.1180
21. B(H 20,C 7) 1.1068 0.000104 -0.0002 1.1066
22. B(H 21,C 8) 1.1035 0.000106 -0.0002 1.1034
23. B(H 22,C 8) 1.1016 0.000186 -0.0001 1.1015
24. B(H 23,C 9) 1.1027 -0.000025 0.0003 1.1030
25. A(C 1,C 0,H 10) 116.82 -0.000407 0.09 116.91
26. A(C 9,C 0,H 10) 119.39 0.000262 -0.24 119.15
27. A(C 1,C 0,C 9) 123.79 0.000145 0.15 123.94
28. A(C 2,C 1,H 12) 111.57 0.001473 -0.06 111.52
29. A(C 0,C 1,H 12) 108.66 -0.000730 0.13 108.79
30. A(H 11,C 1,H 12) 103.80 -0.000889 -0.17 103.64
31. A(C 2,C 1,H 11) 109.16 -0.000143 -0.00 109.16
32. A(C 0,C 1,H 11) 109.41 0.001084 0.30 109.71
33. A(C 0,C 1,C 2) 113.75 -0.000785 -0.18 113.57
34. A(H 13,C 2,H 14) 105.36 -0.000537 0.07 105.43
35. A(C 3,C 2,H 14) 109.61 0.001063 -0.23 109.38
36. A(C 1,C 2,H 14) 109.53 -0.001090 -0.12 109.41
37. A(C 1,C 2,C 3) 113.98 0.000745 -0.20 113.78
38. A(C 1,C 2,H 13) 109.49 -0.000439 -0.02 109.47
39. A(C 3,C 2,H 13) 108.50 0.000166 0.48 108.98
40. A(C 6,C 3,H 15) 106.96 -0.000199 0.09 107.05
41. A(C 4,C 3,H 15) 108.14 -0.000823 -0.06 108.07
42. A(C 4,C 3,C 6) 112.31 0.000752 -0.66 111.65
43. A(C 2,C 3,C 4) 111.26 0.000244 -0.31 110.95
44. A(C 2,C 3,C 6) 109.50 -0.000328 1.03 110.54
45. A(C 2,C 3,H 15) 108.49 0.000321 -0.11 108.38
46. A(C 5,C 4,H 16) 118.76 -0.000612 -0.18 118.58
47. A(C 3,C 4,H 16) 115.25 -0.000575 0.03 115.28
48. A(C 3,C 4,C 5) 125.99 0.001188 0.15 126.13
49. A(C 4,C 5,H 18) 122.00 0.000646 0.28 122.28
50. A(C 4,C 5,H 17) 121.51 0.000317 0.50 122.01
51. A(H 17,C 5,H 18) 116.48 -0.000963 -0.78 115.71
52. A(C 3,C 6,C 7) 112.50 0.000691 -0.85 111.64
53. A(C 7,C 6,C 9) 111.54 -0.000118 -0.72 110.82
54. A(C 3,C 6,C 9) 109.54 0.000092 1.17 110.71
55. A(C 9,C 6,H 19) 109.22 0.000868 -0.17 109.05
56. A(C 7,C 6,H 19) 107.38 -0.000431 0.10 107.47
57. A(C 3,C 6,H 19) 106.48 -0.001140 0.52 107.00
58. A(C 8,C 7,H 20) 119.17 -0.000276 0.11 119.27
59. A(C 6,C 7,H 20) 115.27 -0.000367 -0.26 115.01
60. A(C 6,C 7,C 8) 125.56 0.000645 0.15 125.71
61. A(H 21,C 8,H 22) 116.51 -0.000933 -0.70 115.81
62. A(C 7,C 8,H 22) 121.75 0.000161 0.10 121.84
63. A(C 7,C 8,H 21) 121.74 0.000772 0.60 122.34
64. A(C 0,C 9,C 6) 123.08 0.000390 0.92 124.00
65. A(C 6,C 9,H 23) 117.05 -0.000163 -0.74 116.31
66. A(C 0,C 9,H 23) 119.85 -0.000224 -0.16 119.69
67. D(H 11,C 1,C 0,C 9) -120.00 0.000605 -6.10 -126.10
68. D(H 12,C 1,C 0,C 9) 127.30 0.001478 -6.10 121.20
69. D(H 11,C 1,C 0,H 10) 59.67 0.000500 -6.35 53.32
70. D(C 2,C 1,C 0,H 10) -177.97 0.000575 -6.24 -184.21
71. D(C 2,C 1,C 0,C 9) 2.37 0.000680 -5.99 -3.63
72. D(C 3,C 2,C 1,H 11) 149.99 0.000001 6.34 156.33
73. D(H 13,C 2,C 1,H 12) 142.41 -0.000742 5.61 148.02
74. D(H 13,C 2,C 1,H 11) 28.27 -0.000403 5.86 34.13
75. D(H 13,C 2,C 1,C 0) -94.23 -0.001155 5.60 -88.63
76. D(C 3,C 2,C 1,C 0) 27.49 -0.000751 6.08 33.57
77. D(C 3,C 2,C 1,H 12) -95.87 -0.000338 6.08 -89.78
78. D(C 6,C 3,C 2,C 1) -55.95 0.000510 -1.20 -57.15
79. D(C 4,C 3,C 2,H 14) 56.14 -0.000310 -0.44 55.70
80. D(C 4,C 3,C 2,H 13) -58.43 -0.000328 -0.67 -59.11
81. D(C 6,C 3,C 2,H 14) -179.11 0.000590 -0.73 -179.84
82. D(C 6,C 3,C 2,H 13) 66.32 0.000572 -0.96 65.36
83. D(C 4,C 3,C 2,C 1) 179.30 -0.000390 -0.91 178.39
84. D(H 16,C 4,C 3,C 6) -60.53 -0.000211 0.78 -59.75
85. D(H 16,C 4,C 3,C 2) 62.63 0.000095 1.45 64.08
86. D(C 5,C 4,C 3,H 15) 1.89 0.000006 1.46 3.35
87. D(C 5,C 4,C 3,C 6) 119.68 -0.000321 1.15 120.83
88. D(C 5,C 4,C 3,C 2) -117.16 -0.000015 1.82 -115.34
89. D(H 18,C 5,C 4,H 16) -0.12 -0.000029 0.09 -0.03
90. D(H 18,C 5,C 4,C 3) 179.66 0.000085 -0.29 179.37
91. D(H 17,C 5,C 4,H 16) 179.74 0.000003 -0.03 179.71
92. D(H 17,C 5,C 4,C 3) -0.48 0.000117 -0.40 -0.89
93. D(C 9,C 6,C 3,C 2) 53.80 -0.000146 -4.81 48.98
94. D(C 7,C 6,C 3,H 15) 61.07 0.000169 -5.89 55.18
95. D(C 7,C 6,C 3,C 4) -57.41 0.000872 -5.49 -62.90
96. D(C 9,C 6,C 3,C 4) 177.94 0.000460 -4.87 173.07
97. D(C 7,C 6,C 3,C 2) 178.45 0.000266 -5.43 173.01
98. D(C 9,C 6,C 3,H 15) -63.58 -0.000243 -5.27 -68.85
99. D(H 20,C 7,C 6,C 9) 62.84 0.000189 0.04 62.88
100. D(H 20,C 7,C 6,C 3) -60.71 -0.000361 -0.33 -61.04
101. D(C 8,C 7,C 6,H 19) 3.00 0.000739 -0.33 2.67
102. D(C 8,C 7,C 6,C 9) -116.62 0.000018 0.26 -116.37
103. D(C 8,C 7,C 6,C 3) 119.83 -0.000531 -0.12 119.71
104. D(H 22,C 8,C 7,H 20) 0.11 -0.000114 0.14 0.25
105. D(H 22,C 8,C 7,C 6) 179.55 0.000063 -0.09 179.47
106. D(H 21,C 8,C 7,H 20) 179.93 -0.000091 0.06 179.99
107. D(H 21,C 8,C 7,C 6) -0.62 0.000086 -0.17 -0.79
108. D(H 23,C 9,C 6,C 7) 26.42 -0.001218 6.78 33.20
109. D(H 23,C 9,C 6,C 3) 151.62 -0.000342 6.06 157.69
110. D(C 0,C 9,C 6,H 19) 89.52 -0.001282 6.85 96.37
111. D(C 0,C 9,C 6,C 7) -151.95 -0.001332 6.40 -145.56
112. D(C 0,C 9,C 6,C 3) -26.75 -0.000457 5.68 -21.07
113. D(H 23,C 9,C 0,H 10) -0.17 -0.000043 -0.33 -0.50
114. D(H 23,C 9,C 0,C 1) 179.49 -0.000152 -0.59 178.90
115. D(C 6,C 9,C 0,H 10) 178.16 0.000077 0.04 178.20
116. D(C 6,C 9,C 0,C 1) -2.18 -0.000033 -0.21 -2.39
----------------------------------------------------------------------------
Geometry step timings:
Preparation and reading OPT file: 0.000 s ( 0.739 %)
Internal coordinates : 0.000 s ( 1.008 %)
B/P matrices and projection : 0.003 s (56.151 %)
Hessian update/contruction : 0.000 s ( 4.974 %)
Making the step : 0.001 s (15.371 %)
Converting the step to Cartesian: 0.000 s ( 1.882 %)
Storing new data : 0.000 s ( 0.426 %)
Checking convergence : 0.000 s ( 0.493 %)
Final printing : 0.001 s (18.933 %)
Total time : 0.004 s
Time for energy+gradient : 5.158 s
Time for complete geometry iter : 5.791 s
*************************************************************
* GEOMETRY OPTIMIZATION CYCLE 6 *
*************************************************************
---------------------------------
CARTESIAN COORDINATES (ANGSTROEM)
---------------------------------
C 1.009800 2.302614 0.351749
C -0.472698 2.514805 0.448537
C -1.294309 1.309839 -0.044616
C -0.625715 -0.045664 0.233882
C -1.491206 -1.180618 -0.235703
C -2.060030 -2.115192 0.540474
C 0.786674 -0.094482 -0.409241
C 1.538283 -1.340825 -0.014397
C 1.993671 -2.279987 -0.856361
C 1.574917 1.148537 -0.052194
H 1.656949 3.154536 0.622010
H -0.762431 3.419298 -0.132894
H -0.730842 2.784783 1.499474
H -1.476762 1.407194 -1.137992
H -2.299178 1.329251 0.424871
H -0.487084 -0.149962 1.335402
H -1.667182 -1.220483 -1.328581
H -1.918774 -2.132014 1.634918
H -2.693455 -2.916189 0.128188
H 0.640545 -0.128016 -1.517158
H 1.722798 -1.451846 1.071035
H 1.838368 -2.220315 -1.947125
H 2.544508 -3.164010 -0.497988
H 2.673153 1.068745 -0.116293
----------------------------
CARTESIAN COORDINATES (A.U.)
----------------------------
NO LB ZA FRAG MASS X Y Z
0 C 6.0000 0 12.011 1.908246 4.351310 0.664709
1 C 6.0000 0 12.011 -0.893271 4.752293 0.847612
2 C 6.0000 0 12.011 -2.445889 2.475238 -0.084311
3 C 6.0000 0 12.011 -1.182430 -0.086292 0.441973
4 C 6.0000 0 12.011 -2.817971 -2.231045 -0.445415
5 C 6.0000 0 12.011 -3.892892 -3.997133 1.021348
6 C 6.0000 0 12.011 1.486598 -0.178546 -0.773354
7 C 6.0000 0 12.011 2.906934 -2.533792 -0.027206
8 C 6.0000 0 12.011 3.767493 -4.308550 -1.618287
9 C 6.0000 0 12.011 2.976161 2.170421 -0.098633
10 H 1.0000 0 1.008 3.131180 5.961210 1.175428
11 H 1.0000 0 1.008 -1.440787 6.461536 -0.251132
12 H 1.0000 0 1.008 -1.381092 5.262477 2.833596
13 H 1.0000 0 1.008 -2.790677 2.659211 -2.150492
14 H 1.0000 0 1.008 -4.344816 2.511920 0.802891
15 H 1.0000 0 1.008 -0.920456 -0.283387 2.523544
16 H 1.0000 0 1.008 -3.150517 -2.306378 -2.510654
17 H 1.0000 0 1.008 -3.625958 -4.028923 3.089547
18 H 1.0000 0 1.008 -5.089892 -5.510799 0.242241
19 H 1.0000 0 1.008 1.210455 -0.241915 -2.867013
20 H 1.0000 0 1.008 3.255616 -2.743591 2.023963
21 H 1.0000 0 1.008 3.474011 -4.195788 -3.679532
22 H 1.0000 0 1.008 4.808424 -5.979112 -0.941062
23 H 1.0000 0 1.008 5.051528 2.019636 -0.219761
--------------------------------
INTERNAL COORDINATES (ANGSTROEM)
--------------------------------
C 0 0 0 0.000000000000 0.00000000 0.00000000
C 1 0 0 1.500731561077 0.00000000 0.00000000
C 2 1 0 1.539540945677 113.31995341 0.00000000
C 3 2 1 1.536869396165 113.58453795 33.57941566
C 4 3 2 1.502566491684 111.03809265 178.45057734
C 5 4 3 1.341431914775 126.13342336 244.61346369
C 4 3 2 1.552685781994 110.38951730 302.97515540
C 7 4 3 1.508041125965 111.77134895 172.98963075
C 8 7 4 1.341009590594 125.70881015 119.77733030
C 1 2 3 1.347004236385 123.70520104 356.37603625
H 1 2 3 1.103455294188 117.02583868 175.79480360
H 2 1 3 1.113603529508 109.76622834 237.56660431
H 2 1 3 1.115345450545 108.88258475 124.79919317
H 3 2 1 1.112761403631 109.49786330 271.40041741
H 3 2 1 1.109304420728 109.52169266 156.26892569
H 4 3 2 1.115097931254 108.39605095 59.92294399
H 5 4 3 1.107672363466 115.28001931 64.03782788
H 6 5 4 1.103650215973 122.01480909 359.11515401
H 6 5 4 1.101273468402 122.27712776 179.37154862
H 7 4 3 1.118014738227 107.00820762 290.36242976
H 8 7 4 1.106586775295 115.01416593 299.02234538
H 9 8 7 1.103379291680 122.34440654 359.20630861
H 9 8 7 1.101521122810 121.84363351 179.46521595
H 10 1 2 1.102995424287 119.81048391 178.93117214
---------------------------
INTERNAL COORDINATES (A.U.)
---------------------------
C 0 0 0 0.000000000000 0.00000000 0.00000000
C 1 0 0 2.835971650968 0.00000000 0.00000000
C 2 1 0 2.909310759288 113.31995341 0.00000000
C 3 2 1 2.904262262357 113.58453795 33.57941566
C 4 3 2 2.839439167289 111.03809265 178.45057734
C 5 4 3 2.534938946225 126.13342336 244.61346369
C 4 3 2 2.934150900002 110.38951730 302.97515540
C 7 4 3 2.849784726765 111.77134895 172.98963075
C 8 7 4 2.534140869185 125.70881015 119.77733030
C 1 2 3 2.545469108000 123.70520104 356.37603625
H 1 2 3 2.085228307040 117.02583868 175.79480360
H 2 1 3 2.104405692538 109.76622834 237.56660431
H 2 1 3 2.107697446244 108.88258475 124.79919317
H 3 2 1 2.102814305260 109.49786330 271.40041741
H 3 2 1 2.096281554324 109.52169266 156.26892569
H 4 3 2 2.107229702572 108.39605095 59.92294399
H 5 4 3 2.093197413064 115.28001931 64.03782788
H 6 5 4 2.085596655832 122.01480909 359.11515401
H 6 5 4 2.081105253834 122.27712776 179.37154862
H 7 4 3 2.112741668936 107.00820762 290.36242976
H 8 7 4 2.091145948727 115.01416593 299.02234538
H 9 8 7 2.085084683115 122.34440654 359.20630861
H 9 8 7 2.081573252841 121.84363351 179.46521595
H 10 1 2 2.084359278871 119.81048391 178.93117214
************************************************************
* 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 ... 4830
Total number of primitive shell pairs ... 18317
Primitive shell pairs kept ... 12097
la=0 lb=0: 1597 shell pairs
la=1 lb=0: 1814 shell pairs
la=1 lb=1: 536 shell pairs
la=2 lb=0: 526 shell pairs
la=2 lb=1: 308 shell pairs
la=2 lb=2: 49 shell pairs
Checking whether 4 symmetric matrices of dimension 210 fit in memory
:Max Core in MB = 4096.00
MB in use = 9.79
MB left = 4086.21
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= 506.252902146483 Eh
Diagonalization of the overlap matrix:
Smallest eigenvalue ... 5.706e-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 ... 104612
Total number of batches ... 1647
Average number of points per batch ... 63
Average number of grid points per atom ... 4359
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: 27.8 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: 12.7 MB
************************************************************
* Program running with 10 parallel MPI-processes *
* working on a common directory *
************************************************************
----------------------------------------D-I-I-S--------------------------------------------
Iteration Energy (Eh) Delta-E RMSDP MaxDP DIISErr Damp Time(sec)
-------------------------------------------------------------------------------------------
*** Starting incremental Fock matrix formation ***
1 -388.6016517137455253 0.00e+00 1.21e-03 9.82e-03 3.39e-02 0.700 0.1
2 -388.6053691473391041 -3.72e-03 1.13e-03 9.51e-03 2.67e-02 0.700 0.1
***Turning on AO-DIIS***
3 -388.6082475678414880 -2.88e-03 8.86e-04 7.51e-03 1.97e-02 0.700 0.1
4 -388.6102961167585477 -2.05e-03 2.20e-03 1.86e-02 1.41e-02 0.000 0.1
*** Initializing SOSCF ***
---------------------------------------S-O-S-C-F--------------------------------------
Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec)
--------------------------------------------------------------------------------------
5 -388.6151014775112458 -4.81e-03 1.01e-04 8.96e-04 4.73e-04 0.1
*** Restarting incremental Fock matrix formation ***
6 -388.6151053256090222 -3.85e-06 9.36e-05 8.25e-04 1.73e-04 0.1
7 -388.6151058358213390 -5.10e-07 6.85e-05 4.71e-04 2.15e-04 0.1
8 -388.6151058250133588 1.08e-08 5.81e-05 5.09e-04 1.82e-04 0.1
9 -388.6151064860170550 -6.61e-07 1.17e-05 1.16e-04 1.61e-05 0.1
10 -388.6151064829666097 3.05e-09 7.10e-06 7.27e-05 2.06e-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 : -388.61510650605572 Eh -10574.75466 eV
Components:
Nuclear Repulsion : 506.25290214648345 Eh 13775.84182 eV
Electronic Energy : -894.86800865253917 Eh -24350.59648 eV
One Electron Energy: -1526.72827770661388 Eh -41544.38851 eV
Two Electron Energy: 631.86026905407471 Eh 17193.79204 eV
Virial components:
Potential Energy : -772.49756221896428 Eh -21020.72734 eV
Kinetic Energy : 383.88245571290855 Eh 10445.97268 eV
Virial Ratio : 2.01232838521979
DFT components:
N(Alpha) : 37.000094025978 electrons
N(Beta) : 37.000094025978 electrons
N(Total) : 74.000188051957 electrons
E(X) : -56.314478594458 Eh
E(C) : -2.427269719557 Eh
E(XC) : -58.741748314015 Eh
---------------
SCF CONVERGENCE
---------------
Last Energy change ... -3.0504e-09 Tolerance : 1.0000e-08
Last MAX-Density change ... 7.2653e-05 Tolerance : 1.0000e-07
Last RMS-Density change ... 7.1010e-06 Tolerance : 5.0000e-09
Last DIIS Error ... 4.7350e-04 Tolerance : 5.0000e-07
Last Orbital Gradient ... 2.0645e-05 Tolerance : 1.0000e-05
Last Orbital Rotation ... 2.3066e-05 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: 13.8 MB
-------------------------------------------------------------------------------
DFT DISPERSION CORRECTION
DFTD4 V3.4.0
-------------------------------------------------------------------------------
------------------------- ----------------
Dispersion correction -0.024700283
------------------------- ----------------
------------------------- --------------------
FINAL SINGLE POINT ENERGY -388.639806788921
------------------------- --------------------
************************************************************
* 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 : 0.000237861 0.000491685 0.000089078
2 C : -0.000143383 0.000474766 0.000107215
3 C : -0.000363308 0.000317285 -0.000047493
4 C : -0.000215701 -0.000014302 0.000065498
5 C : -0.000513812 -0.000295518 -0.000061043
6 C : -0.000480201 -0.000425606 0.000160288
7 C : 0.000234939 -0.000034658 -0.000128750
8 C : 0.000482159 -0.000340401 0.000006828
9 C : 0.000432581 -0.000448548 -0.000192122
10 C : 0.000440779 0.000290361 -0.000004401
11 H : 0.000073531 0.000102748 0.000026880
12 H : -0.000037919 0.000116994 0.000001545
13 H : -0.000036251 0.000116699 0.000060768
14 H : -0.000109889 0.000087766 -0.000059077
15 H : -0.000123394 0.000089933 0.000018124
16 H : -0.000064144 -0.000030586 0.000065163
17 H : -0.000136445 -0.000085833 -0.000063372
18 H : -0.000093617 -0.000100769 0.000062895
19 H : -0.000066537 -0.000073835 0.000011828
20 H : 0.000072901 -0.000027052 -0.000087747
21 H : 0.000129080 -0.000106135 0.000055783
22 H : 0.000084270 -0.000101917 -0.000070309
23 H : 0.000058908 -0.000079400 -0.000016028
24 H : 0.000137593 0.000076326 -0.000001553
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 ... 0.0017432479
RMS gradient ... 0.0002054437
MAX gradient ... 0.0005138117
------------------
CARTESIAN GRADIENT
------------------
1 C : -0.000300223 -0.001001113 0.001044641
2 C : 0.001084638 -0.000159684 -0.000712782
3 C : 0.002469356 -0.004651119 -0.000137648
4 C : 0.000300672 0.002131384 -0.004282062
5 C : 0.000221691 0.000103777 0.002815203
6 C : 0.001324259 0.002358451 -0.003083107
7 C : 0.001026373 0.001548412 0.003111849
8 C : 0.000643257 -0.001634353 -0.001879273
9 C : -0.001578188 0.003188881 0.001880987
10 C : -0.001041770 -0.000159210 0.000039379
11 H : -0.000366010 -0.000143179 0.000281609
12 H : -0.001003982 -0.000045173 0.000021209
13 H : 0.000276051 0.002123468 -0.000352046
14 H : -0.001607956 0.000990043 0.000282149
15 H : 0.000185859 0.000923414 0.000227834
16 H : 0.000089132 -0.000893933 0.000187954
17 H : -0.000179828 -0.000305759 -0.000025858
18 H : -0.000970558 -0.001289564 0.000102174
19 H : -0.000123777 -0.000518011 0.001498022
20 H : -0.001413943 -0.000536179 -0.000177543
21 H : -0.000074114 0.000231783 0.000072852
22 H : 0.000913370 -0.001622323 -0.000190889
23 H : 0.000112525 -0.000300373 -0.001063354
24 H : 0.000013165 -0.000339640 0.000338702
Difference to translation invariance:
: -0.0000000000 -0.0000000000 -0.0000000000
Difference to rotation invariance:
: -0.0000775901 0.0001406494 0.0001276219
Norm of the Cartesian gradient ... 0.0118524075
RMS gradient ... 0.0013968196
MAX gradient ... 0.0046511190
-------
TIMINGS
-------
Total SCF gradient time .... 0.816 sec
Densities .... 0.001 sec ( 0.1%)
One electron gradient .... 0.046 sec ( 5.7%)
RI-J Coulomb gradient .... 0.179 sec ( 21.9%)
XC gradient .... 0.557 sec ( 68.2%)
Maximum memory used throughout the entire SCFGRAD-calculation: 32.4 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 .... 116
Current Energy .... -388.639806789 Eh
Current gradient norm .... 0.011852407 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 .... 0.898044422
Lowest eigenvalues of augmented Hessian:
-0.001102409 0.003332545 0.014685866 0.016895637 0.021823146
Length of the computed step .... 0.489847461
The final length of the internal step .... 0.489847461
Converting the step to Cartesian space:
Initial RMS(Int)= 0.0454811950
Transforming coordinates:
Iter 0: RMS(Cart)= 0.1125924808 RMS(Int)= 0.5819659086
Iter 5: RMS(Cart)= 0.0000008846 RMS(Int)= 0.0000005926
done
Storing new coordinates .... done
The predicted energy change is .... -0.000683466
Previously predicted energy change .... -0.000922303
Actually observed energy change .... -0.001124870
Ratio of predicted to observed change .... 1.219631613
New trust radius .... 0.700000000
.--------------------.
----------------------|Geometry convergence|-------------------------
Item value Tolerance Converged
---------------------------------------------------------------------
Energy change -0.0011248701 0.0000050000 NO
RMS gradient 0.0006964623 0.0001000000 NO
MAX gradient 0.0022219378 0.0003000000 NO
RMS step 0.0454811950 0.0020000000 NO
MAX step 0.1230293560 0.0040000000 NO
-------------------------------------------------------------------------
........................................................
Max(Bonds) 0.0075 Max(Angles) 0.81
Max(Dihed) 7.05 Max(Improp) 0.00
---------------------------------------------------------------------
The optimization has not yet converged - more geometry cycles are needed
---------------------------------------------------------------------------
Redundant Internal Coordinates
(Angstroem and degrees)
Definition Value dE/dq Step New-Value
----------------------------------------------------------------------------
1. B(C 1,C 0) 1.5007 -0.000888 -0.0005 1.5002
2. B(C 2,C 1) 1.5395 0.000635 -0.0075 1.5320
3. B(C 3,C 2) 1.5369 -0.001809 -0.0014 1.5355
4. B(C 4,C 3) 1.5026 -0.000825 0.0014 1.5040
5. B(C 5,C 4) 1.3414 -0.001344 -0.0003 1.3412
6. B(C 6,C 3) 1.5527 -0.001902 -0.0011 1.5515
7. B(C 7,C 6) 1.5080 -0.000185 -0.0002 1.5078
8. B(C 8,C 7) 1.3410 -0.001469 -0.0002 1.3409
9. B(C 9,C 6) 1.5146 -0.000966 -0.0005 1.5141
10. B(C 9,C 0) 1.3470 -0.000376 -0.0000 1.3470
11. B(H 10,C 0) 1.1035 -0.000256 -0.0004 1.1030
12. B(H 11,C 1) 1.1136 0.000213 -0.0000 1.1136
13. B(H 12,C 1) 1.1153 0.000119 0.0007 1.1160
14. B(H 13,C 2) 1.1128 0.000074 0.0002 1.1130
15. B(H 14,C 2) 1.1093 -0.000057 0.0003 1.1096
16. B(H 15,C 3) 1.1151 0.000280 -0.0006 1.1145
17. B(H 16,C 4) 1.1077 0.000067 -0.0006 1.1070
18. B(H 17,C 5) 1.1037 -0.000006 -0.0003 1.1033
19. B(H 18,C 5) 1.1013 -0.000111 -0.0000 1.1013
20. B(H 19,C 6) 1.1180 0.000376 -0.0005 1.1175
21. B(H 20,C 7) 1.1066 0.000037 -0.0002 1.1063
22. B(H 21,C 8) 1.1034 -0.000029 -0.0001 1.1032
23. B(H 22,C 8) 1.1015 -0.000048 -0.0001 1.1014
24. B(H 23,C 9) 1.1030 0.000019 0.0001 1.1031
25. A(C 1,C 0,H 10) 117.03 -0.000292 0.20 117.22
26. A(C 9,C 0,H 10) 119.27 0.000273 -0.16 119.10
27. A(C 1,C 0,C 9) 123.71 0.000019 -0.03 123.67
28. A(C 2,C 1,H 12) 111.58 0.001630 -0.41 111.16
29. A(C 0,C 1,H 12) 108.88 -0.000776 0.38 109.26
30. A(H 11,C 1,H 12) 103.60 -0.001072 0.32 103.92
31. A(C 2,C 1,H 11) 109.25 -0.000431 0.26 109.50
32. A(C 0,C 1,H 11) 109.77 0.001373 -0.07 109.70
33. A(C 0,C 1,C 2) 113.32 -0.000722 -0.40 112.92
34. A(H 13,C 2,H 14) 105.41 -0.000456 0.25 105.66
35. A(C 3,C 2,H 14) 109.44 0.000783 -0.16 109.28
36. A(C 1,C 2,H 14) 109.52 -0.001029 0.38 109.90
37. A(C 1,C 2,C 3) 113.58 0.000582 -0.73 112.85
38. A(C 1,C 2,H 13) 109.50 -0.000436 0.11 109.61
39. A(C 3,C 2,H 13) 109.06 0.000484 0.18 109.24
40. A(C 6,C 3,H 15) 107.05 -0.000221 0.19 107.24
41. A(C 4,C 3,H 15) 108.04 -0.000593 0.21 108.25
42. A(C 4,C 3,C 6) 111.76 0.000364 -0.49 111.27
43. A(C 2,C 3,C 4) 111.04 -0.000208 -0.07 110.97
44. A(C 2,C 3,C 6) 110.39 0.000263 0.38 110.77
45. A(C 2,C 3,H 15) 108.40 0.000377 -0.24 108.15
46. A(C 5,C 4,H 16) 118.58 -0.001013 0.07 118.65
47. A(C 3,C 4,H 16) 115.28 -0.000288 0.06 115.34
48. A(C 3,C 4,C 5) 126.13 0.001303 -0.13 126.00
49. A(C 4,C 5,H 18) 122.28 0.001070 -0.05 122.23
50. A(C 4,C 5,H 17) 122.01 0.001152 0.09 122.11
51. A(H 17,C 5,H 18) 115.71 -0.002222 -0.05 115.66
52. A(C 3,C 6,C 7) 111.77 0.000385 -0.67 111.10
53. A(C 7,C 6,C 9) 110.93 -0.000014 -0.53 110.40
54. A(C 3,C 6,C 9) 110.49 -0.000004 0.78 111.26
55. A(C 9,C 6,H 19) 109.04 0.000988 -0.44 108.60
56. A(C 7,C 6,H 19) 107.45 -0.000364 0.09 107.54
57. A(C 3,C 6,H 19) 107.01 -0.001011 0.81 107.82
58. A(C 8,C 7,H 20) 119.27 -0.000047 0.08 119.35
59. A(C 6,C 7,H 20) 115.01 -0.000567 -0.07 114.94
60. A(C 6,C 7,C 8) 125.71 0.000616 -0.01 125.70
61. A(H 21,C 8,H 22) 115.81 -0.002070 -0.02 115.79
62. A(C 7,C 8,H 22) 121.84 0.000237 -0.01 121.83
63. A(C 7,C 8,H 21) 122.34 0.001833 0.03 122.38
64. A(C 0,C 9,C 6) 123.75 0.000254 0.52 124.26
65. A(C 6,C 9,H 23) 116.43 -0.000358 -0.43 116.01
66. A(C 0,C 9,H 23) 119.81 0.000106 -0.08 119.73
67. D(H 11,C 1,C 0,C 9) -126.06 0.000397 -6.06 -132.12
68. D(H 12,C 1,C 0,C 9) 121.18 0.001363 -6.60 114.58
69. D(H 11,C 1,C 0,H 10) 53.36 0.000424 -6.18 47.18
70. D(C 2,C 1,C 0,H 10) 175.79 0.000375 -6.18 169.62
71. D(C 2,C 1,C 0,C 9) -3.62 0.000348 -6.06 -9.68
72. D(C 3,C 2,C 1,H 11) 156.30 0.000325 6.58 162.89
73. D(H 13,C 2,C 1,H 12) 148.07 -0.001026 7.05 155.12
74. D(H 13,C 2,C 1,H 11) 34.12 -0.000382 6.75 40.87
75. D(H 13,C 2,C 1,C 0) -88.60 -0.001337 6.93 -81.67
76. D(C 3,C 2,C 1,C 0) 33.58 -0.000630 6.76 40.34
77. D(C 3,C 2,C 1,H 12) -89.75 -0.000319 6.88 -82.87
78. D(C 6,C 3,C 2,C 1) -57.02 0.000307 -2.15 -59.17
79. D(C 4,C 3,C 2,H 14) 55.72 0.000138 -1.59 54.12
80. D(C 4,C 3,C 2,H 13) -59.13 -0.000010 -1.91 -61.04
81. D(C 6,C 3,C 2,H 14) -179.76 0.000649 -2.00 -181.76
82. D(C 6,C 3,C 2,H 13) 65.40 0.000501 -2.32 63.08
83. D(C 4,C 3,C 2,C 1) 178.45 -0.000204 -1.74 176.71
84. D(H 16,C 4,C 3,C 6) -59.71 -0.000197 0.53 -59.18
85. D(H 16,C 4,C 3,C 2) 64.04 0.000257 0.60 64.64
86. D(C 5,C 4,C 3,H 15) 3.36 0.000159 0.76 4.11
87. D(C 5,C 4,C 3,C 6) 120.87 -0.000269 0.86 121.73
88. D(C 5,C 4,C 3,C 2) -115.39 0.000186 0.94 -114.45
89. D(H 18,C 5,C 4,H 16) -0.04 -0.000011 0.05 0.02
90. D(H 18,C 5,C 4,C 3) 179.37 0.000067 -0.29 179.08
91. D(H 17,C 5,C 4,H 16) 179.71 0.000002 -0.04 179.66
92. D(H 17,C 5,C 4,C 3) -0.88 0.000080 -0.39 -1.27
93. D(C 9,C 6,C 3,C 2) 48.95 -0.000093 -3.87 45.07
94. D(C 7,C 6,C 3,H 15) 55.21 -0.000302 -4.51 50.70
95. D(C 7,C 6,C 3,C 4) -62.90 0.000350 -4.63 -67.53
96. D(C 9,C 6,C 3,C 4) 173.06 0.000094 -4.02 169.03
97. D(C 7,C 6,C 3,C 2) 172.99 0.000164 -4.48 168.51
98. D(C 9,C 6,C 3,H 15) -68.83 -0.000558 -3.91 -72.74
99. D(H 20,C 7,C 6,C 9) 62.81 0.000007 0.03 62.84
100. D(H 20,C 7,C 6,C 3) -60.98 -0.000257 -0.10 -61.08
101. D(C 8,C 7,C 6,H 19) 2.67 0.000856 -0.78 1.89
102. D(C 8,C 7,C 6,C 9) -116.43 -0.000112 0.02 -116.41
103. D(C 8,C 7,C 6,C 3) 119.78 -0.000377 -0.10 119.67
104. D(H 22,C 8,C 7,H 20) 0.25 -0.000102 0.09 0.34
105. D(H 22,C 8,C 7,C 6) 179.47 0.000019 0.08 179.55
106. D(H 21,C 8,C 7,H 20) 179.99 -0.000066 -0.04 179.95
107. D(H 21,C 8,C 7,C 6) -0.79 0.000055 -0.04 -0.83
108. D(H 23,C 9,C 6,C 7) 33.21 -0.000578 6.21 39.42
109. D(H 23,C 9,C 6,C 3) 157.73 -0.000095 5.53 163.26
110. D(C 0,C 9,C 6,H 19) 96.34 -0.000860 6.44 102.78
111. D(C 0,C 9,C 6,C 7) -145.52 -0.000704 5.94 -139.59
112. D(C 0,C 9,C 6,C 3) -21.00 -0.000221 5.26 -15.74
113. D(H 23,C 9,C 0,H 10) -0.48 0.000049 -0.40 -0.87
114. D(H 23,C 9,C 0,C 1) 178.93 0.000074 -0.52 178.41
115. D(C 6,C 9,C 0,H 10) 178.22 0.000174 -0.12 178.10
116. D(C 6,C 9,C 0,C 1) -2.38 0.000198 -0.24 -2.62
----------------------------------------------------------------------------
Geometry step timings:
Preparation and reading OPT file: 0.000 s ( 0.333 %)
Internal coordinates : 0.000 s ( 0.416 %)
B/P matrices and projection : 0.002 s (41.010 %)
Hessian update/contruction : 0.001 s (10.850 %)
Making the step : 0.001 s (14.197 %)
Converting the step to Cartesian: 0.000 s ( 1.704 %)
Storing new data : 0.000 s ( 0.374 %)
Checking convergence : 0.000 s ( 0.478 %)
Final printing : 0.001 s (30.617 %)
Total time : 0.005 s
Time for energy+gradient : 5.335 s
Time for complete geometry iter : 5.983 s
*************************************************************
* GEOMETRY OPTIMIZATION CYCLE 7 *
*************************************************************
---------------------------------
CARTESIAN COORDINATES (ANGSTROEM)
---------------------------------
C 1.008681 2.307534 0.298741
C -0.463688 2.481343 0.527262
C -1.288609 1.316950 -0.029663
C -0.627533 -0.046915 0.216469
C -1.503005 -1.167295 -0.273669
C -2.086539 -2.103379 0.489206
C 0.777697 -0.099862 -0.439128
C 1.548908 -1.310400 0.022706
C 2.011847 -2.291005 -0.765967
C 1.559790 1.165522 -0.155882
H 1.659351 3.173257 0.507964
H -0.806365 3.435511 0.066668
H -0.654056 2.626432 1.617329
H -1.445389 1.458207 -1.122438
H -2.302462 1.320339 0.421137
H -0.484587 -0.170857 1.314796
H -1.676693 -1.189387 -1.366758
H -1.948068 -2.138328 1.583275
H -2.729866 -2.889875 0.064563
H 0.636743 -0.192034 -1.543858
H 1.741079 -1.353724 1.111374
H 1.848590 -2.298400 -1.857029
H 2.575925 -3.145494 -0.360073
H 2.648246 1.111862 -0.327027
----------------------------
CARTESIAN COORDINATES (A.U.)
----------------------------
NO LB ZA FRAG MASS X Y Z
0 C 6.0000 0 12.011 1.906132 4.360606 0.564539
1 C 6.0000 0 12.011 -0.876243 4.689059 0.996380
2 C 6.0000 0 12.011 -2.435118 2.488675 -0.056055
3 C 6.0000 0 12.011 -1.185865 -0.088656 0.409067
4 C 6.0000 0 12.011 -2.840268 -2.205868 -0.517159
5 C 6.0000 0 12.011 -3.942987 -3.974810 0.924466
6 C 6.0000 0 12.011 1.469634 -0.188712 -0.829831
7 C 6.0000 0 12.011 2.927012 -2.476298 0.042909
8 C 6.0000 0 12.011 3.801840 -4.329372 -1.447468
9 C 6.0000 0 12.011 2.947576 2.202517 -0.294575
10 H 1.0000 0 1.008 3.135719 5.996586 0.959913
11 H 1.0000 0 1.008 -1.523809 6.492175 0.125984
12 H 1.0000 0 1.008 -1.235986 4.963237 3.056309
13 H 1.0000 0 1.008 -2.731389 2.755613 -2.121101
14 H 1.0000 0 1.008 -4.351023 2.495078 0.795834
15 H 1.0000 0 1.008 -0.915736 -0.322873 2.484605
16 H 1.0000 0 1.008 -3.168491 -2.247615 -2.582798
17 H 1.0000 0 1.008 -3.681316 -4.040855 2.991955
18 H 1.0000 0 1.008 -5.158699 -5.461073 0.122006
19 H 1.0000 0 1.008 1.203271 -0.362891 -2.917469
20 H 1.0000 0 1.008 3.290162 -2.558167 2.100192
21 H 1.0000 0 1.008 3.493328 -4.343347 -3.509276
22 H 1.0000 0 1.008 4.867793 -5.944123 -0.680439
23 H 1.0000 0 1.008 5.004460 2.101115 -0.617991
--------------------------------
INTERNAL COORDINATES (ANGSTROEM)
--------------------------------
C 0 0 0 0.000000000000 0.00000000 0.00000000
C 1 0 0 1.500100578032 0.00000000 0.00000000
C 2 1 0 1.531819652490 112.65053633 0.00000000
C 3 2 1 1.535490286200 112.64654769 40.32327489
C 4 3 2 1.503974461770 111.02822885 176.76119724
C 5 4 3 1.341172331796 126.00380125 245.52209841
C 4 3 2 1.551541346446 110.64094578 300.92979143
C 7 4 3 1.507800011548 111.17521021 168.49419055
C 8 7 4 1.340859114672 125.70257796 119.71863720
C 1 2 3 1.347068839124 123.44895681 350.32856693
H 1 2 3 1.103006088560 117.33322476 169.62412390
H 2 1 3 1.113557485839 109.77420202 237.58592458
H 2 1 3 1.116036716210 109.34626959 124.21674207
H 3 2 1 1.112965362247 109.65518936 278.34530362
H 3 2 1 1.109563382638 110.00097446 162.56631500
H 4 3 2 1.114503417762 108.17780980 58.13101361
H 5 4 3 1.107022711065 115.34004507 64.61287709
H 6 5 4 1.103349883296 122.10898734 358.72644473
H 6 5 4 1.101257656914 122.22907367 179.07970109
H 7 4 3 1.117493941445 107.83609146 286.12940272
H 8 7 4 1.106346500363 114.94096397 298.96466097
H 9 8 7 1.103233162883 122.37830491 359.16851138
H 9 8 7 1.101401808949 121.83243633 179.54946640
H 10 1 2 1.103135161327 119.81959033 178.43150617
---------------------------
INTERNAL COORDINATES (A.U.)
---------------------------
C 0 0 0 0.000000000000 0.00000000 0.00000000
C 1 0 0 2.834779265817 0.00000000 0.00000000
C 2 1 0 2.894719629764 112.65053633 0.00000000
C 3 2 1 2.901656122214 112.64654769 40.32327489
C 4 3 2 2.842099845156 111.02822885 176.76119724
C 5 4 3 2.534448405488 126.00380125 245.52209841
C 4 3 2 2.931988230239 110.64094578 300.92979143
C 7 4 3 2.849329086549 111.17521021 168.49419055
C 8 7 4 2.533856510903 125.70257796 119.71863720
C 1 2 3 2.545591189483 123.44895681 350.32856693
H 1 2 3 2.084379431426 117.33322476 169.62412390
H 2 1 3 2.104318682614 109.77420202 237.58592458
H 2 1 3 2.109003749037 109.34626959 124.21674207
H 3 2 1 2.103199731188 109.65518936 278.34530362
H 3 2 1 2.096770921412 110.00097446 162.56631500
H 4 3 2 2.106106234889 108.17780980 58.13101361
H 5 4 3 2.091969747944 115.34004507 64.61287709
H 6 5 4 2.085029109324 122.10898734 358.72644473
H 6 5 4 2.081075374452 122.22907367 179.07970109
H 7 4 3 2.111757505647 107.83609146 286.12940272
H 8 7 4 2.090691894908 114.94096397 298.96466097
H 9 8 7 2.084808539709 122.37830491 359.16851138
H 9 8 7 2.081347782319 121.83243633 179.54946640
H 10 1 2 2.084623343607 119.81959033 178.43150617
************************************************************
* 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 ... 4837
Total number of primitive shell pairs ... 18317
Primitive shell pairs kept ... 12111
la=0 lb=0: 1598 shell pairs
la=1 lb=0: 1813 shell pairs
la=1 lb=1: 537 shell pairs
la=2 lb=0: 530 shell pairs
la=2 lb=1: 309 shell pairs
la=2 lb=2: 50 shell pairs
Checking whether 4 symmetric matrices of dimension 210 fit in memory
:Max Core in MB = 4096.00
MB in use = 9.79
MB left = 4086.21
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= 506.753981052838 Eh
Diagonalization of the overlap matrix:
Smallest eigenvalue ... 5.930e-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 ... 104607
Total number of batches ... 1646
Average number of points per batch ... 63
Average number of grid points per atom ... 4359
Grids setup in 0.4 sec
Initializing property integral containers ... done ( 0.0 sec)
SHARK setup successfully completed in 0.4 seconds
Maximum memory used throughout the entire STARTUP-calculation: 27.8 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: 12.7 MB
************************************************************
* Program running with 10 parallel MPI-processes *
* working on a common directory *
************************************************************
----------------------------------------D-I-I-S--------------------------------------------
Iteration Energy (Eh) Delta-E RMSDP MaxDP DIISErr Damp Time(sec)
-------------------------------------------------------------------------------------------
*** Starting incremental Fock matrix formation ***
1 -388.6049959354497787 0.00e+00 1.10e-03 9.32e-03 3.35e-02 0.700 0.2
2 -388.6079947245086714 -3.00e-03 1.03e-03 8.53e-03 2.59e-02 0.700 0.1
***Turning on AO-DIIS***
3 -388.6103214001609558 -2.33e-03 8.10e-04 6.69e-03 1.88e-02 0.700 0.1
4 -388.6119785617198659 -1.66e-03 2.01e-03 1.66e-02 1.34e-02 0.000 0.2
*** Initializing SOSCF ***
---------------------------------------S-O-S-C-F--------------------------------------
Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec)
--------------------------------------------------------------------------------------
5 -388.6158648373130973 -3.89e-03 9.19e-05 8.00e-04 4.33e-04 0.2
*** Restarting incremental Fock matrix formation ***
6 -388.6158680957107663 -3.26e-06 8.44e-05 7.38e-04 1.71e-04 0.1
7 -388.6158687632600959 -6.68e-07 5.96e-05 4.23e-04 1.55e-04 0.1
8 -388.6158683881586740 3.75e-07 4.95e-05 3.96e-04 2.14e-04 0.1
9 -388.6158690634621280 -6.75e-07 6.93e-06 6.06e-05 8.99e-06 0.1
10 -388.6158690560133664 7.45e-09 4.08e-06 3.36e-05 1.69e-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 : -388.61586906731168 Eh -10574.77541 eV
Components:
Nuclear Repulsion : 506.75398105283830 Eh 13789.47687 eV
Electronic Energy : -895.36985012014998 Eh -24364.25228 eV
One Electron Energy: -1527.72200111775783 Eh -41571.42910 eV
Two Electron Energy: 632.35215099760785 Eh 17207.17682 eV
Virial components:
Potential Energy : -772.51633602997413 Eh -21021.23820 eV
Kinetic Energy : 383.90046696266239 Eh 10446.46279 eV
Virial Ratio : 2.01228287671009
DFT components:
N(Alpha) : 37.000101826746 electrons
N(Beta) : 37.000101826746 electrons
N(Total) : 74.000203653492 electrons
E(X) : -56.318964495328 Eh
E(C) : -2.427713992697 Eh
E(XC) : -58.746678488025 Eh
---------------
SCF CONVERGENCE
---------------
Last Energy change ... -7.4488e-09 Tolerance : 1.0000e-08
Last MAX-Density change ... 3.3557e-05 Tolerance : 1.0000e-07
Last RMS-Density change ... 4.0811e-06 Tolerance : 5.0000e-09
Last DIIS Error ... 4.3274e-04 Tolerance : 5.0000e-07
Last Orbital Gradient ... 1.6905e-05 Tolerance : 1.0000e-05
Last Orbital Rotation ... 3.3049e-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: 13.8 MB
-------------------------------------------------------------------------------
DFT DISPERSION CORRECTION
DFTD4 V3.4.0
-------------------------------------------------------------------------------
------------------------- ----------------
Dispersion correction -0.024737176
------------------------- ----------------
------------------------- --------------------
FINAL SINGLE POINT ENERGY -388.640606243680
------------------------- --------------------
************************************************************
* 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 : 0.000234394 0.000497385 0.000075660
2 C : -0.000141753 0.000470679 0.000134553
3 C : -0.000360679 0.000321017 -0.000037031
4 C : -0.000216155 -0.000013239 0.000061654
5 C : -0.000516368 -0.000295546 -0.000074522
6 C : -0.000483236 -0.000425987 0.000148086
7 C : 0.000232456 -0.000037269 -0.000138945
8 C : 0.000485695 -0.000341679 0.000022370
9 C : 0.000437163 -0.000455570 -0.000164799
10 C : 0.000434599 0.000296463 -0.000041272
11 H : 0.000074290 0.000104702 0.000022126
12 H : -0.000038114 0.000114608 0.000010099
13 H : -0.000034684 0.000116598 0.000069529
14 H : -0.000106546 0.000089919 -0.000054485
15 H : -0.000122802 0.000090154 0.000019456
16 H : -0.000064883 -0.000031143 0.000064081
17 H : -0.000134834 -0.000085423 -0.000066772
18 H : -0.000094950 -0.000101764 0.000060440
19 H : -0.000066416 -0.000073324 0.000010135
20 H : 0.000072050 -0.000029029 -0.000090485
21 H : 0.000129242 -0.000105929 0.000061406
22 H : 0.000085750 -0.000105187 -0.000064285
23 H : 0.000059406 -0.000079791 -0.000011228
24 H : 0.000136380 0.000079352 -0.000015770
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 ... 0.0017477612
RMS gradient ... 0.0002059756
MAX gradient ... 0.0005163685
------------------
CARTESIAN GRADIENT
------------------
1 C : -0.001016850 -0.000662810 0.000473671
2 C : 0.001263593 -0.002537206 -0.000699511
3 C : 0.003538087 -0.002997992 -0.000279400
4 C : 0.000982715 0.003276941 -0.001529117
5 C : -0.000044761 -0.000343686 0.001237749
6 C : 0.001510643 0.002930438 -0.002737768
7 C : 0.000028405 0.000788562 0.001756358
8 C : 0.000115839 -0.001161703 -0.001095158
9 C : -0.001676817 0.003604883 0.001704032
10 C : -0.001119419 -0.000349690 0.000293677
11 H : -0.000450758 -0.000329131 0.000097823
12 H : -0.000832944 0.000175857 -0.000006463
13 H : -0.000038107 0.001662765 0.000020428
14 H : -0.001499653 0.000800599 0.000204730
15 H : 0.000056789 0.000436198 0.000166877
16 H : 0.000179494 -0.000674099 -0.000058966
17 H : -0.000164433 -0.000423021 0.000258063
18 H : -0.001038717 -0.001389252 -0.000068024
19 H : -0.000104098 -0.000459458 0.001483481
20 H : -0.000597761 -0.000343096 -0.000143036
21 H : -0.000111291 0.000219101 0.000007954
22 H : 0.000947895 -0.001694739 -0.000045316
23 H : 0.000043351 -0.000283417 -0.001072167
24 H : 0.000028798 -0.000246045 0.000030081
Difference to translation invariance:
: -0.0000000000 0.0000000000 -0.0000000000
Difference to rotation invariance:
: -0.0001384053 0.0000294016 0.0002285311
Norm of the Cartesian gradient ... 0.0105401006
RMS gradient ... 0.0012421628
MAX gradient ... 0.0036048832
-------
TIMINGS
-------
Total SCF gradient time .... 0.794 sec
Densities .... 0.001 sec ( 0.1%)
One electron gradient .... 0.043 sec ( 5.4%)
RI-J Coulomb gradient .... 0.179 sec ( 22.5%)
XC gradient .... 0.533 sec ( 67.1%)
Maximum memory used throughout the entire SCFGRAD-calculation: 32.4 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 .... 116
Current Energy .... -388.640606244 Eh
Current gradient norm .... 0.010540101 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 .... 0.954054299
Lowest eigenvalues of augmented Hessian:
-0.000537191 0.002741651 0.014664920 0.016903140 0.021054205
Length of the computed step .... 0.314063641
The final length of the internal step .... 0.314063641
Converting the step to Cartesian space:
Initial RMS(Int)= 0.0291600770
Transforming coordinates:
Iter 0: RMS(Cart)= 0.0615177089 RMS(Int)= 0.0290640855
Iter 5: RMS(Cart)= 0.0000000473 RMS(Int)= 0.0000000357
done
Storing new coordinates .... done
The predicted energy change is .... -0.000295089
Previously predicted energy change .... -0.000683466
Actually observed energy change .... -0.000799455
Ratio of predicted to observed change .... 1.169706079
New trust radius .... 0.700000000
.--------------------.
----------------------|Geometry convergence|-------------------------
Item value Tolerance Converged
---------------------------------------------------------------------
Energy change -0.0007994548 0.0000050000 NO
RMS gradient 0.0007070960 0.0001000000 NO
MAX gradient 0.0028344796 0.0003000000 NO
RMS step 0.0291600770 0.0020000000 NO
MAX step 0.0966590745 0.0040000000 NO
-------------------------------------------------------------------------
........................................................
Max(Bonds) 0.0030 Max(Angles) 0.78
Max(Dihed) 5.54 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) 1.5001 -0.001687 0.0021 1.5022
2. B(C 2,C 1) 1.5318 -0.001397 -0.0027 1.5292
3. B(C 3,C 2) 1.5355 -0.002834 0.0030 1.5385
4. B(C 4,C 3) 1.5040 -0.000382 0.0007 1.5047
5. B(C 5,C 4) 1.3412 -0.001671 0.0009 1.3421
6. B(C 6,C 3) 1.5515 -0.002497 0.0029 1.5544
7. B(C 7,C 6) 1.5078 -0.001051 0.0007 1.5085
8. B(C 8,C 7) 1.3409 -0.001769 0.0010 1.3419
9. B(C 9,C 6) 1.5143 -0.001530 0.0016 1.5159
10. B(C 9,C 0) 1.3471 -0.000724 0.0004 1.3475
11. B(H 10,C 0) 1.1030 -0.000505 0.0001 1.1031
12. B(H 11,C 1) 1.1136 0.000408 -0.0006 1.1129
13. B(H 12,C 1) 1.1160 0.000244 -0.0001 1.1159
14. B(H 13,C 2) 1.1130 0.000111 -0.0000 1.1129
15. B(H 14,C 2) 1.1096 0.000016 0.0000 1.1096
16. B(H 15,C 3) 1.1145 0.000040 -0.0006 1.1139
17. B(H 16,C 4) 1.1070 -0.000219 -0.0002 1.1068
18. B(H 17,C 5) 1.1033 -0.000156 -0.0002 1.1032
19. B(H 18,C 5) 1.1013 -0.000182 0.0000 1.1013
20. B(H 19,C 6) 1.1175 0.000245 -0.0008 1.1167
21. B(H 20,C 7) 1.1063 -0.000021 -0.0002 1.1062
22. B(H 21,C 8) 1.1032 -0.000083 -0.0001 1.1032
23. B(H 22,C 8) 1.1014 -0.000153 -0.0001 1.1013
24. B(H 23,C 9) 1.1031 0.000037 -0.0000 1.1031
25. A(C 1,C 0,H 10) 117.33 -0.000216 0.23 117.56
26. A(C 9,C 0,H 10) 119.21 0.000216 -0.04 119.17
27. A(C 1,C 0,C 9) 123.45 0.000001 -0.19 123.26
28. A(C 2,C 1,H 12) 111.23 0.001172 -0.56 110.67
29. A(C 0,C 1,H 12) 109.35 -0.000474 0.31 109.65
30. A(H 11,C 1,H 12) 103.89 -0.000831 0.57 104.47
31. A(C 2,C 1,H 11) 109.59 -0.000516 0.42 110.01
32. A(C 0,C 1,H 11) 109.77 0.000860 -0.16 109.61
33. A(C 0,C 1,C 2) 112.65 -0.000242 -0.49 112.16
34. A(H 13,C 2,H 14) 105.65 -0.000382 0.38 106.04
35. A(C 3,C 2,H 14) 109.33 0.000261 0.00 109.33
36. A(C 1,C 2,H 14) 110.00 -0.000532 0.56 110.56
37. A(C 1,C 2,C 3) 112.65 0.000143 -0.78 111.87
38. A(C 1,C 2,H 13) 109.66 -0.000105 0.09 109.74
39. A(C 3,C 2,H 13) 109.32 0.000590 -0.20 109.12
40. A(C 6,C 3,H 15) 107.24 -0.000171 0.18 107.43
41. A(C 4,C 3,H 15) 108.24 -0.000130 0.25 108.49
42. A(C 4,C 3,C 6) 111.35 0.000002 -0.17 111.18
43. A(C 2,C 3,C 4) 111.03 -0.000545 0.19 111.22
44. A(C 2,C 3,C 6) 110.64 0.000517 -0.19 110.46
45. A(C 2,C 3,H 15) 108.18 0.000336 -0.27 107.91
46. A(C 5,C 4,H 16) 118.65 -0.000870 0.21 118.86
47. A(C 3,C 4,H 16) 115.34 0.000101 0.02 115.36
48. A(C 3,C 4,C 5) 126.00 0.000769 -0.24 125.77
49. A(C 4,C 5,H 18) 122.23 0.000938 -0.26 121.97
50. A(C 4,C 5,H 17) 122.11 0.001335 -0.27 121.84
51. A(H 17,C 5,H 18) 115.66 -0.002272 0.53 116.19
52. A(C 3,C 6,C 7) 111.18 -0.000058 -0.24 110.94
53. A(C 7,C 6,C 9) 110.45 0.000126 -0.23 110.22
54. A(C 3,C 6,C 9) 111.11 -0.000132 0.33 111.44
55. A(C 9,C 6,H 19) 108.60 0.000531 -0.42 108.18
56. A(C 7,C 6,H 19) 107.52 -0.000142 0.02 107.54
57. A(C 3,C 6,H 19) 107.84 -0.000320 0.55 108.39
58. A(C 8,C 7,H 20) 119.35 0.000050 0.04 119.39
59. A(C 6,C 7,H 20) 114.94 -0.000460 0.08 115.02
60. A(C 6,C 7,C 8) 125.70 0.000410 -0.11 125.59
61. A(H 21,C 8,H 22) 115.79 -0.002112 0.51 116.30
62. A(C 7,C 8,H 22) 121.83 0.000180 -0.08 121.75
63. A(C 7,C 8,H 21) 122.38 0.001932 -0.43 121.95
64. A(C 0,C 9,C 6) 124.07 -0.000211 0.13 124.20
65. A(C 6,C 9,H 23) 116.10 -0.000126 -0.10 116.00
66. A(C 0,C 9,H 23) 119.82 0.000339 -0.03 119.79
67. D(H 11,C 1,C 0,C 9) -132.09 0.000140 -3.73 -135.82
68. D(H 12,C 1,C 0,C 9) 114.55 0.000924 -4.50 110.05
69. D(H 11,C 1,C 0,H 10) 47.21 0.000327 -3.90 43.31
70. D(C 2,C 1,C 0,H 10) 169.62 0.000118 -3.82 165.81
71. D(C 2,C 1,C 0,C 9) -9.67 -0.000070 -3.65 -13.32
72. D(C 3,C 2,C 1,H 11) 162.84 0.000407 4.21 167.05
73. D(H 13,C 2,C 1,H 12) 155.17 -0.001018 5.54 160.71
74. D(H 13,C 2,C 1,H 11) 40.86 -0.000370 4.92 45.79
75. D(H 13,C 2,C 1,C 0) -81.65 -0.000935 5.16 -76.50
76. D(C 3,C 2,C 1,C 0) 40.32 -0.000158 4.45 44.77
77. D(C 3,C 2,C 1,H 12) -82.85 -0.000240 4.83 -78.02
78. D(C 6,C 3,C 2,C 1) -59.07 -0.000141 -1.75 -60.82
79. D(C 4,C 3,C 2,H 14) 54.14 0.000271 -1.69 52.45
80. D(C 4,C 3,C 2,H 13) -61.07 0.000258 -2.04 -63.11
81. D(C 6,C 3,C 2,H 14) 178.31 0.000256 -1.93 176.38
82. D(C 6,C 3,C 2,H 13) 63.10 0.000243 -2.28 60.82
83. D(C 4,C 3,C 2,C 1) 176.76 -0.000126 -1.51 175.25
84. D(H 16,C 4,C 3,C 6) -59.15 -0.000051 -0.13 -59.28
85. D(H 16,C 4,C 3,C 2) 64.61 0.000223 -0.37 64.24
86. D(C 5,C 4,C 3,H 15) 4.12 0.000241 -0.33 3.78
87. D(C 5,C 4,C 3,C 6) 121.76 -0.000045 -0.05 121.70
88. D(C 5,C 4,C 3,C 2) -114.48 0.000229 -0.29 -114.77
89. D(H 18,C 5,C 4,H 16) 0.02 0.000007 -0.03 -0.01
90. D(H 18,C 5,C 4,C 3) 179.08 0.000009 -0.10 178.98
91. D(H 17,C 5,C 4,H 16) 179.66 0.000001 -0.06 179.60
92. D(H 17,C 5,C 4,C 3) -1.27 0.000003 -0.14 -1.41
93. D(C 9,C 6,C 3,C 2) 45.04 0.000165 -1.93 43.11
94. D(C 7,C 6,C 3,H 15) 50.72 -0.000396 -1.87 48.85
95. D(C 7,C 6,C 3,C 4) -67.52 -0.000136 -2.19 -69.72
96. D(C 9,C 6,C 3,C 4) 169.02 -0.000162 -1.94 167.08
97. D(C 7,C 6,C 3,C 2) 168.49 0.000191 -2.17 166.32
98. D(C 9,C 6,C 3,H 15) -72.73 -0.000422 -1.62 -74.36
99. D(H 20,C 7,C 6,C 9) 62.80 -0.000114 -0.06 62.74
100. D(H 20,C 7,C 6,C 3) -61.04 0.000006 -0.15 -61.18
101. D(C 8,C 7,C 6,H 19) 1.89 0.000490 -0.84 1.06
102. D(C 8,C 7,C 6,C 9) -116.45 -0.000137 -0.20 -116.65
103. D(C 8,C 7,C 6,C 3) 119.72 -0.000016 -0.30 119.42
104. D(H 22,C 8,C 7,H 20) 0.33 -0.000039 0.01 0.34
105. D(H 22,C 8,C 7,C 6) 179.55 -0.000018 0.16 179.71
106. D(H 21,C 8,C 7,H 20) 179.95 -0.000046 -0.02 179.93
107. D(H 21,C 8,C 7,C 6) -0.83 -0.000026 0.13 -0.70
108. D(H 23,C 9,C 6,C 7) 39.43 0.000063 3.33 42.76
109. D(H 23,C 9,C 6,C 3) 163.30 -0.000015 3.08 166.38
110. D(C 0,C 9,C 6,H 19) 102.75 -0.000268 3.63 106.38
111. D(C 0,C 9,C 6,C 7) -139.57 -0.000050 3.26 -136.31
112. D(C 0,C 9,C 6,C 3) -15.70 -0.000128 3.01 -12.69
113. D(H 23,C 9,C 0,H 10) -0.85 0.000029 -0.17 -1.02
114. D(H 23,C 9,C 0,C 1) 178.43 0.000217 -0.34 178.09
115. D(C 6,C 9,C 0,H 10) 178.11 0.000141 -0.09 178.01
116. D(C 6,C 9,C 0,C 1) -2.61 0.000329 -0.27 -2.87
----------------------------------------------------------------------------
Geometry step timings:
Preparation and reading OPT file: 0.000 s ( 0.359 %)
Internal coordinates : 0.000 s ( 0.379 %)
B/P matrices and projection : 0.001 s (16.946 %)
Hessian update/contruction : 0.000 s ( 4.611 %)
Making the step : 0.001 s (13.533 %)
Converting the step to Cartesian: 0.000 s ( 1.497 %)
Storing new data : 0.000 s ( 0.359 %)
Checking convergence : 0.000 s ( 0.439 %)
Final printing : 0.003 s (61.836 %)
Total time : 0.005 s
Time for energy+gradient : 5.419 s
Time for complete geometry iter : 6.029 s
*************************************************************
* GEOMETRY OPTIMIZATION CYCLE 8 *
*************************************************************
---------------------------------
CARTESIAN COORDINATES (ANGSTROEM)
---------------------------------
C 1.007211 2.309784 0.274453
C -0.457570 2.460134 0.571294
C -1.285712 1.325520 -0.032641
C -0.634223 -0.047459 0.206969
C -1.513857 -1.162338 -0.290369
C -2.096608 -2.101113 0.471409
C 0.771486 -0.103121 -0.454210
C 1.554295 -1.293385 0.041707
C 2.018752 -2.295239 -0.720665
C 1.549422 1.174828 -0.208999
H 1.656930 3.183361 0.452353
H -0.818203 3.440951 0.188426
H -0.613231 2.517532 1.674794
H -1.403599 1.487273 -1.127421
H -2.311960 1.324178 0.389318
H -0.491934 -0.172640 1.304608
H -1.690790 -1.175178 -1.382832
H -1.948756 -2.138286 1.563981
H -2.744037 -2.881459 0.041631
H 0.637860 -0.223743 -1.556348
H 1.751777 -1.302965 1.130079
H 1.845585 -2.328729 -1.809625
H 2.589051 -3.133823 -0.291278
H 2.628110 1.135918 -0.436636
----------------------------
CARTESIAN COORDINATES (A.U.)
----------------------------
NO LB ZA FRAG MASS X Y Z
0 C 6.0000 0 12.011 1.903354 4.364860 0.518641
1 C 6.0000 0 12.011 -0.864681 4.648980 1.079589
2 C 6.0000 0 12.011 -2.429643 2.504871 -0.061682
3 C 6.0000 0 12.011 -1.198508 -0.089684 0.391114
4 C 6.0000 0 12.011 -2.860774 -2.196501 -0.548717
5 C 6.0000 0 12.011 -3.962015 -3.970529 0.890835
6 C 6.0000 0 12.011 1.457896 -0.194870 -0.858332
7 C 6.0000 0 12.011 2.937192 -2.444143 0.078814
8 C 6.0000 0 12.011 3.814888 -4.337373 -1.361860
9 C 6.0000 0 12.011 2.927984 2.220104 -0.394950
10 H 1.0000 0 1.008 3.131143 6.015680 0.854823
11 H 1.0000 0 1.008 -1.546179 6.502455 0.356074
12 H 1.0000 0 1.008 -1.158840 4.757447 3.164902
13 H 1.0000 0 1.008 -2.652418 2.810538 -2.130517
14 H 1.0000 0 1.008 -4.368971 2.502334 0.735705
15 H 1.0000 0 1.008 -0.929621 -0.326242 2.465353
16 H 1.0000 0 1.008 -3.195131 -2.220765 -2.613174
17 H 1.0000 0 1.008 -3.682615 -4.040775 2.955495
18 H 1.0000 0 1.008 -5.185479 -5.445169 0.078671
19 H 1.0000 0 1.008 1.205380 -0.422813 -2.941072
20 H 1.0000 0 1.008 3.310379 -2.462248 2.135540
21 H 1.0000 0 1.008 3.487650 -4.400661 -3.419695
22 H 1.0000 0 1.008 4.892598 -5.922068 -0.550436
23 H 1.0000 0 1.008 4.966409 2.146573 -0.825122
--------------------------------
INTERNAL COORDINATES (ANGSTROEM)
--------------------------------
C 0 0 0 0.000000000000 0.00000000 0.00000000
C 1 0 0 1.502099518053 0.00000000 0.00000000
C 2 1 0 1.529020811868 112.07564172 0.00000000
C 3 2 1 1.538480332913 111.79931473 44.75013993
C 4 3 2 1.504678204346 111.23550621 175.26540715
C 5 4 3 1.342089284925 125.76844641 245.21418550
C 4 3 2 1.554435836019 110.40517046 299.21091409
C 7 4 3 1.508460504579 110.95976185 166.32227637
C 8 7 4 1.341880337290 125.58823227 119.43707286
C 1 2 3 1.347532143897 123.20105415 346.68412921
H 1 2 3 1.103140016788 117.59418562 165.81535784
H 2 1 3 1.112944266073 109.64627408 237.49920008
H 2 1 3 1.115902361697 109.66973898 123.34917130
H 3 2 1 1.112926583387 109.75888525 283.50089537
H 3 2 1 1.109610991766 110.58652217 166.85239460
H 4 3 2 1.113880497338 107.93033297 56.36281016
H 5 4 3 1.106773009064 115.36011154 64.22852049
H 6 5 4 1.103156551994 121.83899142 358.58568678
H 6 5 4 1.101278348577 121.96508023 178.97460911
H 7 4 3 1.116743199125 108.38776027 284.18610667
H 8 7 4 1.106185032815 115.02043134 298.82920836
H 9 8 7 1.103150340438 121.94885119 359.29905114
H 9 8 7 1.101289665792 121.75125133 179.70784240
H 10 1 2 1.103132386911 119.81487926 178.10575130
---------------------------
INTERNAL COORDINATES (A.U.)
---------------------------
C 0 0 0 0.000000000000 0.00000000 0.00000000
C 1 0 0 2.838556715015 0.00000000 0.00000000
C 2 1 0 2.889430587496 112.07564172 0.00000000
C 3 2 1 2.907306491630 111.79931473 44.75013993
C 4 3 2 2.843429725893 111.23550621 175.26540715
C 5 4 3 2.536181195779 125.76844641 245.21418550
C 4 3 2 2.937458022828 110.40517046 299.21091409
C 7 4 3 2.850577237491 110.95976185 166.32227637
C 8 7 4 2.535786341972 125.58823227 119.43707286
C 1 2 3 2.546466708622 123.20105415 346.68412921
H 1 2 3 2.084632519099 117.59418562 165.81535784
H 2 1 3 2.103159865195 109.64627408 237.49920008
H 2 1 3 2.108749855803 109.66973898 123.34917130
H 3 2 1 2.103126449762 109.75888525 283.50089537
H 3 2 1 2.096860889627 110.58652217 166.85239460
H 4 3 2 2.104929085886 107.93033297 56.36281016
H 5 4 3 2.091497879547 115.36011154 64.22852049
H 6 5 4 2.084663766109 121.83899142 358.58568678
H 6 5 4 2.081114476027 121.96508023 178.97460911
H 7 4 3 2.110338808265 108.38776027 284.18610667
H 8 7 4 2.090386765464 115.02043134 298.82920836
H 9 8 7 2.084652027969 121.94885119 359.29905114
H 9 8 7 2.081135862464 121.75125133 179.70784240
H 10 1 2 2.084618100720 119.81487926 178.10575130
************************************************************
* 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 ... 4839
Total number of primitive shell pairs ... 18317
Primitive shell pairs kept ... 12123
la=0 lb=0: 1598 shell pairs
la=1 lb=0: 1812 shell pairs
la=1 lb=1: 541 shell pairs
la=2 lb=0: 528 shell pairs
la=2 lb=1: 310 shell pairs
la=2 lb=2: 50 shell pairs
Checking whether 4 symmetric matrices of dimension 210 fit in memory
:Max Core in MB = 4096.00
MB in use = 9.80
MB left = 4086.20
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= 506.787208351005 Eh
Diagonalization of the overlap matrix:
Smallest eigenvalue ... 6.163e-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 ... 104592
Total number of batches ... 1647
Average number of points per batch ... 63
Average number of grid points per atom ... 4358
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: 27.8 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: 12.7 MB
************************************************************
* Program running with 10 parallel MPI-processes *
* working on a common directory *
************************************************************
----------------------------------------D-I-I-S--------------------------------------------
Iteration Energy (Eh) Delta-E RMSDP MaxDP DIISErr Damp Time(sec)
-------------------------------------------------------------------------------------------
*** Starting incremental Fock matrix formation ***
1 -388.6127026282875363 0.00e+00 6.48e-04 6.36e-03 2.23e-02 0.700 0.2
2 -388.6136637122427260 -9.61e-04 6.04e-04 5.81e-03 1.73e-02 0.700 0.1
***Turning on AO-DIIS***
3 -388.6144101338128962 -7.46e-04 4.75e-04 4.41e-03 1.25e-02 0.700 0.2
4 -388.6149418727039233 -5.32e-04 1.18e-03 1.06e-02 8.92e-03 0.000 0.2
*** Initializing SOSCF ***
---------------------------------------S-O-S-C-F--------------------------------------
Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec)
--------------------------------------------------------------------------------------
5 -388.6161885666437570 -1.25e-03 5.24e-05 4.12e-04 2.37e-04 0.2
*** Restarting incremental Fock matrix formation ***
6 -388.6161896336751056 -1.07e-06 4.77e-05 3.97e-04 9.57e-05 0.1
7 -388.6161899112185552 -2.78e-07 2.19e-05 1.89e-04 4.54e-05 0.1
8 -388.6161898274054352 8.38e-08 1.66e-05 1.38e-04 1.02e-04 0.1
9 -388.6161899384611047 -1.11e-07 6.64e-06 5.28e-05 9.23e-06 0.1
10 -388.6161899299040101 8.56e-09 4.18e-06 3.40e-05 2.04e-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 : -388.61618994188058 Eh -10574.78414 eV
Components:
Nuclear Repulsion : 506.78720835100472 Eh 13790.38103 eV
Electronic Energy : -895.40339829288530 Eh -24365.16517 eV
One Electron Energy: -1527.79135968417745 Eh -41573.31644 eV
Two Electron Energy: 632.38796139129215 Eh 17208.15127 eV
Virial components:
Potential Energy : -772.50334444065822 Eh -21020.88468 eV
Kinetic Energy : 383.88715449877765 Eh 10446.10054 eV
Virial Ratio : 2.01231881657847
DFT components:
N(Alpha) : 37.000066931987 electrons
N(Beta) : 37.000066931987 electrons
N(Total) : 74.000133863973 electrons
E(X) : -56.315816059573 Eh
E(C) : -2.427478222900 Eh
E(XC) : -58.743294282473 Eh
---------------
SCF CONVERGENCE
---------------
Last Energy change ... -8.5571e-09 Tolerance : 1.0000e-08
Last MAX-Density change ... 3.3975e-05 Tolerance : 1.0000e-07
Last RMS-Density change ... 4.1767e-06 Tolerance : 5.0000e-09
Last DIIS Error ... 2.3707e-04 Tolerance : 5.0000e-07
Last Orbital Gradient ... 2.0443e-05 Tolerance : 1.0000e-05
Last Orbital Rotation ... 3.6991e-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: 13.9 MB
-------------------------------------------------------------------------------
DFT DISPERSION CORRECTION
DFTD4 V3.4.0
-------------------------------------------------------------------------------
------------------------- ----------------
Dispersion correction -0.024750320
------------------------- ----------------
------------------------- --------------------
FINAL SINGLE POINT ENERGY -388.640940261964
------------------------- --------------------
************************************************************
* 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 : 0.000231762 0.000499644 0.000069544
2 C : -0.000140218 0.000466846 0.000149781
3 C : -0.000358159 0.000323498 -0.000035280
4 C : -0.000218376 -0.000011520 0.000059522
5 C : -0.000518988 -0.000296920 -0.000080286
6 C : -0.000483651 -0.000425914 0.000144182
7 C : 0.000231102 -0.000038294 -0.000144637
8 C : 0.000489057 -0.000343417 0.000029362
9 C : 0.000439097 -0.000458131 -0.000151338
10 C : 0.000430182 0.000299816 -0.000060194
11 H : 0.000074768 0.000105810 0.000019908
12 H : -0.000037854 0.000113380 0.000015222
13 H : -0.000034125 0.000116873 0.000074424
14 H : -0.000103423 0.000091153 -0.000052110
15 H : -0.000123021 0.000090414 0.000018212
16 H : -0.000066030 -0.000030617 0.000063376
17 H : -0.000134058 -0.000085410 -0.000067963
18 H : -0.000095800 -0.000102267 0.000059637
19 H : -0.000066074 -0.000072916 0.000009588
20 H : 0.000071982 -0.000030208 -0.000091765
21 H : 0.000129758 -0.000106084 0.000064026
22 H : 0.000086757 -0.000106865 -0.000061185
23 H : 0.000059538 -0.000079681 -0.000008834
24 H : 0.000135775 0.000080809 -0.000023191
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 ... 0.0017510658
RMS gradient ... 0.0002063651
MAX gradient ... 0.0005189884
------------------
CARTESIAN GRADIENT
------------------
1 C : -0.000928876 -0.000063702 -0.000003103
2 C : 0.000623435 -0.002699370 -0.000204901
3 C : 0.002644481 -0.000598402 -0.000138580
4 C : 0.000708469 0.002163564 0.001114881
5 C : -0.000141938 -0.000473462 -0.000290494
6 C : 0.000885639 0.001977407 -0.001279540
7 C : -0.000672252 -0.000057195 -0.000017750
8 C : -0.000164553 -0.000361371 -0.000174512
9 C : -0.000956514 0.002176319 0.000833781
10 C : -0.000250738 -0.000248913 0.000086384
11 H : -0.000273490 -0.000252196 0.000027491
12 H : -0.000321247 0.000212351 -0.000108904
13 H : -0.000175691 0.000706422 0.000087749
14 H : -0.000915087 0.000356334 0.000068883
15 H : -0.000136160 -0.000023230 -0.000082148
16 H : 0.000131390 -0.000193732 -0.000210597
17 H : -0.000062376 -0.000320655 0.000275022
18 H : -0.000639993 -0.000910384 -0.000079660
19 H : -0.000079440 -0.000249646 0.000844409
20 H : 0.000222248 0.000012585 -0.000007932
21 H : -0.000076238 0.000095860 -0.000039559
22 H : 0.000582376 -0.001017875 0.000014091
23 H : 0.000000399 -0.000182504 -0.000627762
24 H : -0.000003843 -0.000048206 -0.000087249
Difference to translation invariance:
: -0.0000000000 0.0000000000 -0.0000000000
Difference to rotation invariance:
: 0.0000537735 -0.0000650858 0.0002670210
Norm of the Cartesian gradient ... 0.0064947743
RMS gradient ... 0.0007654165
MAX gradient ... 0.0026993703
-------
TIMINGS
-------
Total SCF gradient time .... 0.959 sec
Densities .... 0.001 sec ( 0.1%)
One electron gradient .... 0.046 sec ( 4.7%)
RI-J Coulomb gradient .... 0.218 sec ( 22.8%)
XC gradient .... 0.661 sec ( 68.9%)
Maximum memory used throughout the entire SCFGRAD-calculation: 32.4 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 .... 116
Current Energy .... -388.640940262 Eh
Current gradient norm .... 0.006494774 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 .... 0.997231078
Lowest eigenvalues of augmented Hessian:
-0.000137492 0.003166642 0.014120946 0.016863875 0.019276897
Length of the computed step .... 0.074571642
The final length of the internal step .... 0.074571642
Converting the step to Cartesian space:
Initial RMS(Int)= 0.0069238031
Transforming coordinates:
Iter 0: RMS(Cart)= 0.0125596747 RMS(Int)= 0.0069140934
done
Storing new coordinates .... done
The predicted energy change is .... -0.000069128
Previously predicted energy change .... -0.000295089
Actually observed energy change .... -0.000334018
Ratio of predicted to observed change .... 1.131925747
New trust radius .... 0.700000000
.--------------------.
----------------------|Geometry convergence|-------------------------
Item value Tolerance Converged
---------------------------------------------------------------------
Energy change -0.0003340183 0.0000050000 NO
RMS gradient 0.0004468275 0.0001000000 NO
MAX gradient 0.0018579144 0.0003000000 NO
RMS step 0.0069238031 0.0020000000 NO
MAX step 0.0278053245 0.0040000000 NO
-------------------------------------------------------------------------
........................................................
Max(Bonds) 0.0034 Max(Angles) 0.52
Max(Dihed) 1.59 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) 1.5021 -0.001142 0.0020 1.5041
2. B(C 2,C 1) 1.5290 -0.001771 0.0017 1.5308
3. B(C 3,C 2) 1.5385 -0.001858 0.0034 1.5418
4. B(C 4,C 3) 1.5047 0.000177 -0.0004 1.5043
5. B(C 5,C 4) 1.3421 -0.000936 0.0009 1.3430
6. B(C 6,C 3) 1.5544 -0.001214 0.0025 1.5570
7. B(C 7,C 6) 1.5085 -0.000876 0.0007 1.5092
8. B(C 8,C 7) 1.3419 -0.000981 0.0009 1.3428
9. B(C 9,C 6) 1.5161 -0.000858 0.0014 1.5174
10. B(C 9,C 0) 1.3475 -0.000429 0.0002 1.3478
11. B(H 10,C 0) 1.1031 -0.000356 0.0003 1.1035
12. B(H 11,C 1) 1.1129 0.000329 -0.0006 1.1123
13. B(H 12,C 1) 1.1159 0.000147 -0.0004 1.1155
14. B(H 13,C 2) 1.1129 0.000081 -0.0001 1.1128
15. B(H 14,C 2) 1.1096 0.000094 -0.0002 1.1094
16. B(H 15,C 3) 1.1139 -0.000169 -0.0001 1.1138
17. B(H 16,C 4) 1.1068 -0.000258 0.0002 1.1069
18. B(H 17,C 5) 1.1032 -0.000133 -0.0000 1.1031
19. B(H 18,C 5) 1.1013 -0.000107 0.0000 1.1013
20. B(H 19,C 6) 1.1167 -0.000020 -0.0002 1.1165
21. B(H 20,C 7) 1.1062 -0.000054 0.0000 1.1062
22. B(H 21,C 8) 1.1032 -0.000074 0.0000 1.1032
23. B(H 22,C 8) 1.1013 -0.000105 -0.0001 1.1012
24. B(H 23,C 9) 1.1031 0.000017 -0.0000 1.1031
25. A(C 1,C 0,H 10) 117.59 -0.000105 0.08 117.67
26. A(C 9,C 0,H 10) 119.20 0.000081 -0.00 119.20
27. A(C 1,C 0,C 9) 123.20 0.000026 -0.08 123.13
28. A(C 2,C 1,H 12) 110.68 0.000428 -0.34 110.34
29. A(C 0,C 1,H 12) 109.67 -0.000074 0.00 109.67
30. A(H 11,C 1,H 12) 104.46 -0.000326 0.35 104.81
31. A(C 2,C 1,H 11) 110.03 -0.000345 0.25 110.29
32. A(C 0,C 1,H 11) 109.65 0.000110 -0.06 109.59
33. A(C 0,C 1,C 2) 112.08 0.000172 -0.17 111.91
34. A(H 13,C 2,H 14) 106.04 -0.000295 0.29 106.33
35. A(C 3,C 2,H 14) 109.35 -0.000094 0.08 109.43
36. A(C 1,C 2,H 14) 110.59 -0.000004 0.24 110.83
37. A(C 1,C 2,C 3) 111.80 -0.000190 -0.23 111.57
38. A(C 1,C 2,H 13) 109.76 0.000169 -0.04 109.72
39. A(C 3,C 2,H 13) 109.13 0.000416 -0.33 108.80
40. A(C 6,C 3,H 15) 107.43 -0.000023 0.04 107.47
41. A(C 4,C 3,H 15) 108.49 0.000158 0.08 108.57
42. A(C 4,C 3,C 6) 111.20 -0.000142 0.05 111.25
43. A(C 2,C 3,C 4) 111.24 -0.000446 0.19 111.43
44. A(C 2,C 3,C 6) 110.41 0.000307 -0.24 110.17
45. A(C 2,C 3,H 15) 107.93 0.000169 -0.13 107.81
46. A(C 5,C 4,H 16) 118.86 -0.000399 0.16 119.02
47. A(C 3,C 4,H 16) 115.36 0.000281 -0.03 115.33
48. A(C 3,C 4,C 5) 125.77 0.000117 -0.13 125.64
49. A(C 4,C 5,H 18) 121.97 0.000450 -0.21 121.75
50. A(C 4,C 5,H 17) 121.84 0.000928 -0.31 121.53
51. A(H 17,C 5,H 18) 116.19 -0.001378 0.52 116.72
52. A(C 3,C 6,C 7) 110.96 -0.000249 0.09 111.05
53. A(C 7,C 6,C 9) 110.22 0.000093 0.04 110.26
54. A(C 3,C 6,C 9) 111.41 -0.000097 0.00 111.41
55. A(C 9,C 6,H 19) 108.18 -0.000070 -0.11 108.08
56. A(C 7,C 6,H 19) 107.54 0.000054 -0.03 107.50
57. A(C 3,C 6,H 19) 108.39 0.000283 0.01 108.39
58. A(C 8,C 7,H 20) 119.39 0.000048 -0.00 119.39
59. A(C 6,C 7,H 20) 115.02 -0.000194 0.10 115.12
60. A(C 6,C 7,C 8) 125.59 0.000146 -0.10 125.49
61. A(H 21,C 8,H 22) 116.30 -0.001262 0.49 116.78
62. A(C 7,C 8,H 22) 121.75 0.000083 -0.07 121.68
63. A(C 7,C 8,H 21) 121.95 0.001179 -0.42 121.53
64. A(C 0,C 9,C 6) 124.16 -0.000471 -0.01 124.15
65. A(C 6,C 9,H 23) 116.02 0.000160 0.04 116.06
66. A(C 0,C 9,H 23) 119.81 0.000311 -0.03 119.79
67. D(H 11,C 1,C 0,C 9) -135.82 -0.000020 -0.53 -136.35
68. D(H 12,C 1,C 0,C 9) 110.03 0.000351 -0.93 109.10
69. D(H 11,C 1,C 0,H 10) 43.31 0.000169 -0.67 42.64
70. D(C 2,C 1,C 0,H 10) 165.82 -0.000076 -0.51 165.31
71. D(C 2,C 1,C 0,C 9) -13.32 -0.000265 -0.37 -13.69
72. D(C 3,C 2,C 1,H 11) 167.03 0.000254 0.62 167.65
73. D(H 13,C 2,C 1,H 12) 160.72 -0.000613 1.59 162.32
74. D(H 13,C 2,C 1,H 11) 45.78 -0.000262 1.22 47.00
75. D(H 13,C 2,C 1,C 0) -76.50 -0.000276 1.23 -75.27
76. D(C 3,C 2,C 1,C 0) 44.75 0.000240 0.64 45.39
77. D(C 3,C 2,C 1,H 12) -78.03 -0.000097 1.00 -77.03
78. D(C 6,C 3,C 2,C 1) -60.79 -0.000342 -0.42 -61.21
79. D(C 4,C 3,C 2,H 14) 52.46 0.000136 -0.65 51.81
80. D(C 4,C 3,C 2,H 13) -63.12 0.000310 -0.86 -63.98
81. D(C 6,C 3,C 2,H 14) 176.40 -0.000143 -0.64 175.77
82. D(C 6,C 3,C 2,H 13) 60.82 0.000031 -0.84 59.98
83. D(C 4,C 3,C 2,C 1) 175.27 -0.000064 -0.44 174.83
84. D(H 16,C 4,C 3,C 6) -59.27 0.000115 -0.63 -59.89
85. D(H 16,C 4,C 3,C 2) 64.23 0.000087 -0.77 63.46
86. D(C 5,C 4,C 3,H 15) 3.78 0.000197 -0.92 2.86
87. D(C 5,C 4,C 3,C 6) 121.72 0.000183 -0.80 120.92
88. D(C 5,C 4,C 3,C 2) -114.79 0.000155 -0.94 -115.72
89. D(H 18,C 5,C 4,H 16) -0.01 0.000009 -0.05 -0.06
90. D(H 18,C 5,C 4,C 3) 178.97 -0.000055 0.12 179.10
91. D(H 17,C 5,C 4,H 16) 179.60 -0.000002 -0.04 179.56
92. D(H 17,C 5,C 4,C 3) -1.41 -0.000066 0.13 -1.28
93. D(C 9,C 6,C 3,C 2) 43.11 0.000274 0.02 43.13
94. D(C 7,C 6,C 3,H 15) 48.86 -0.000211 0.38 49.24
95. D(C 7,C 6,C 3,C 4) -69.71 -0.000308 0.23 -69.48
96. D(C 9,C 6,C 3,C 4) 167.07 -0.000180 0.13 167.20
97. D(C 7,C 6,C 3,C 2) 166.32 0.000146 0.12 166.45
98. D(C 9,C 6,C 3,H 15) -74.35 -0.000082 0.28 -74.08
99. D(H 20,C 7,C 6,C 9) 62.73 -0.000080 -0.12 62.60
100. D(H 20,C 7,C 6,C 3) -61.17 0.000153 -0.22 -61.39
101. D(C 8,C 7,C 6,H 19) 1.06 -0.000017 -0.39 0.66
102. D(C 8,C 7,C 6,C 9) -116.67 -0.000015 -0.27 -116.93
103. D(C 8,C 7,C 6,C 3) 119.44 0.000218 -0.36 119.07
104. D(H 22,C 8,C 7,H 20) 0.34 0.000035 -0.06 0.28
105. D(H 22,C 8,C 7,C 6) 179.71 -0.000034 0.09 179.80
106. D(H 21,C 8,C 7,H 20) 179.93 0.000013 -0.02 179.91
107. D(H 21,C 8,C 7,C 6) -0.70 -0.000056 0.13 -0.58
108. D(H 23,C 9,C 6,C 7) 42.77 0.000292 0.05 42.82
109. D(H 23,C 9,C 6,C 3) 166.40 -0.000030 0.19 166.59
110. D(C 0,C 9,C 6,H 19) 106.38 0.000176 0.13 106.51
111. D(C 0,C 9,C 6,C 7) -136.30 0.000252 0.05 -136.25
112. D(C 0,C 9,C 6,C 3) -12.66 -0.000070 0.19 -12.48
113. D(H 23,C 9,C 0,H 10) -1.01 -0.000028 0.06 -0.95
114. D(H 23,C 9,C 0,C 1) 178.11 0.000162 -0.08 178.02
115. D(C 6,C 9,C 0,H 10) 178.02 0.000012 0.06 178.08
116. D(C 6,C 9,C 0,C 1) -2.86 0.000202 -0.08 -2.95
----------------------------------------------------------------------------
Geometry step timings:
Preparation and reading OPT file: 0.000 s ( 0.835 %)
Internal coordinates : 0.000 s ( 1.077 %)
B/P matrices and projection : 0.002 s (43.316 %)
Hessian update/contruction : 0.000 s ( 3.918 %)
Making the step : 0.001 s (12.347 %)
Converting the step to Cartesian: 0.000 s ( 1.541 %)
Storing new data : 0.000 s ( 0.464 %)
Checking convergence : 0.000 s ( 0.538 %)
Final printing : 0.002 s (35.945 %)
Total time : 0.005 s
Time for energy+gradient : 5.527 s
Time for complete geometry iter : 6.174 s
*************************************************************
* GEOMETRY OPTIMIZATION CYCLE 9 *
*************************************************************
---------------------------------
CARTESIAN COORDINATES (ANGSTROEM)
---------------------------------
C 1.007756 2.311203 0.276664
C -0.458973 2.462036 0.573728
C -1.287035 1.330744 -0.040966
C -0.639155 -0.046424 0.206092
C -1.517082 -1.163171 -0.288961
C -2.087701 -2.107949 0.476119
C 0.770296 -0.103014 -0.452949
C 1.553109 -1.294118 0.043204
C 2.012404 -2.298341 -0.720799
C 1.549085 1.175979 -0.207750
H 1.658420 3.184798 0.453103
H -0.815390 3.447257 0.200134
H -0.616095 2.501634 1.677418
H -1.383646 1.489683 -1.138092
H -2.318936 1.331394 0.366435
H -0.499706 -0.165155 1.304754
H -1.700557 -1.172998 -1.380546
H -1.927184 -2.141429 1.566993
H -2.733010 -2.890072 0.046371
H 0.639035 -0.222788 -1.555257
H 1.753303 -1.304390 1.131091
H 1.832023 -2.324553 -1.808805
H 2.581479 -3.137853 -0.291752
H 2.627561 1.137529 -0.436228
----------------------------
CARTESIAN COORDINATES (A.U.)
----------------------------
NO LB ZA FRAG MASS X Y Z
0 C 6.0000 0 12.011 1.904382 4.367541 0.522819
1 C 6.0000 0 12.011 -0.867334 4.652573 1.084189
2 C 6.0000 0 12.011 -2.432143 2.514741 -0.077415
3 C 6.0000 0 12.011 -1.207827 -0.087729 0.389457
4 C 6.0000 0 12.011 -2.866870 -2.198075 -0.546057
5 C 6.0000 0 12.011 -3.945183 -3.983447 0.899734
6 C 6.0000 0 12.011 1.455649 -0.194668 -0.855949
7 C 6.0000 0 12.011 2.934950 -2.445528 0.081644
8 C 6.0000 0 12.011 3.802892 -4.343236 -1.362112
9 C 6.0000 0 12.011 2.927346 2.222279 -0.392590
10 H 1.0000 0 1.008 3.133959 6.018396 0.856240
11 H 1.0000 0 1.008 -1.540864 6.514372 0.378199
12 H 1.0000 0 1.008 -1.164250 4.727403 3.169860
13 H 1.0000 0 1.008 -2.614712 2.815094 -2.150683
14 H 1.0000 0 1.008 -4.382154 2.515970 0.692462
15 H 1.0000 0 1.008 -0.944308 -0.312098 2.465627
16 H 1.0000 0 1.008 -3.213588 -2.216645 -2.608855
17 H 1.0000 0 1.008 -3.641851 -4.046714 2.961188
18 H 1.0000 0 1.008 -5.164640 -5.461444 0.087628
19 H 1.0000 0 1.008 1.207601 -0.421009 -2.939011
20 H 1.0000 0 1.008 3.313263 -2.464940 2.137452
21 H 1.0000 0 1.008 3.462021 -4.392769 -3.418147
22 H 1.0000 0 1.008 4.878288 -5.929682 -0.551332
23 H 1.0000 0 1.008 4.965371 2.149617 -0.824351
--------------------------------
INTERNAL COORDINATES (ANGSTROEM)
--------------------------------
C 0 0 0 0.000000000000 0.00000000 0.00000000
C 1 0 0 1.504091644049 0.00000000 0.00000000
C 2 1 0 1.530802536607 111.96733643 0.00000000
C 3 2 1 1.541875065016 111.61939217 45.38750872
C 4 3 2 1.504312703500 111.41409708 174.81969431
C 5 4 3 1.342966344367 125.64381757 244.27914775
C 4 3 2 1.556948436080 110.18316048 298.77096833
C 7 4 3 1.509202100995 111.04389952 166.46167880
C 8 7 4 1.342801871555 125.49255318 119.06660729
C 1 2 3 1.347748963405 123.17054628 346.30775927
H 1 2 3 1.103477408945 117.64755409 165.30768819
H 2 1 3 1.112324695022 109.56966058 237.33125638
H 2 1 3 1.115520302939 109.65286254 122.80238975
H 3 2 1 1.112780931209 109.71307053 284.72560366
H 3 2 1 1.109412800730 110.80864724 167.61291710
H 4 3 2 1.113822383696 107.81042214 55.78226249
H 5 4 3 1.106941029507 115.33100169 63.46339903
H 6 5 4 1.103129264959 121.52630227 358.71981744
H 6 5 4 1.101282197788 121.75474241 179.09462795
H 7 4 3 1.116539413528 108.38317129 284.33870580
H 8 7 4 1.106201274258 115.11952117 298.60271986
H 9 8 7 1.103169676815 121.53254520 359.42449671
H 9 8 7 1.101229271540 121.68204227 179.79831875
H 10 1 2 1.103082827550 119.76882664 178.03396982
---------------------------
INTERNAL COORDINATES (A.U.)
---------------------------
C 0 0 0 0.000000000000 0.00000000 0.00000000
C 1 0 0 2.842321287571 0.00000000 0.00000000
C 2 1 0 2.892797559299 111.96733643 0.00000000
C 3 2 1 2.913721605602 111.61939217 45.38750872
C 4 3 2 2.842739029394 111.41409708 174.81969431
C 5 4 3 2.537838597927 125.64381757 244.27914775
C 4 3 2 2.942206148827 110.18316048 298.77096833
C 7 4 3 2.851978651620 111.04389952 166.46167880
C 8 7 4 2.537527789357 125.49255318 119.06660729
C 1 2 3 2.546876438111 123.17054628 346.30775927
H 1 2 3 2.085270097876 117.64755409 165.30768819
H 2 1 3 2.101989045588 109.56966058 237.33125638
H 2 1 3 2.108027869384 109.65286254 122.80238975
H 3 2 1 2.102851207035 109.71307053 284.72560366
H 3 2 1 2.096486362847 110.80864724 167.61291710
H 4 3 2 2.104819267018 107.81042214 55.78226249
H 5 4 3 2.091815392170 115.33100169 63.46339903
H 6 5 4 2.084612201086 121.52630227 358.71981744
H 6 5 4 2.081121749983 121.75474241 179.09462795
H 7 4 3 2.109953709297 108.38317129 284.33870580
H 8 7 4 2.090417457343 115.11952117 298.60271986
H 9 8 7 2.084688568427 121.53254520 359.42449671
H 9 8 7 2.081021733869 121.68204227 179.79831875
H 10 1 2 2.084524447101 119.76882664 178.03396982
************************************************************
* 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 ... 4840
Total number of primitive shell pairs ... 18317
Primitive shell pairs kept ... 12122
la=0 lb=0: 1599 shell pairs
la=1 lb=0: 1812 shell pairs
la=1 lb=1: 541 shell pairs
la=2 lb=0: 528 shell pairs
la=2 lb=1: 310 shell pairs
la=2 lb=2: 50 shell pairs
Checking whether 4 symmetric matrices of dimension 210 fit in memory
:Max Core in MB = 4096.00
MB in use = 9.80
MB left = 4086.20
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= 506.564803000037 Eh
Diagonalization of the overlap matrix:
Smallest eigenvalue ... 6.257e-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 ... 104589
Total number of batches ... 1649
Average number of points per batch ... 63
Average number of grid points per atom ... 4358
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: 27.8 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: 12.7 MB
************************************************************
* Program running with 10 parallel MPI-processes *
* working on a common directory *
************************************************************
----------------------------------------D-I-I-S--------------------------------------------
Iteration Energy (Eh) Delta-E RMSDP MaxDP DIISErr Damp Time(sec)
-------------------------------------------------------------------------------------------
*** Starting incremental Fock matrix formation ***
1 -388.6161140977280297 0.00e+00 1.55e-04 1.49e-03 4.68e-03 0.700 0.2
2 -388.6161611029701248 -4.70e-05 1.43e-04 1.35e-03 3.62e-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 -388.6161974650491970 -3.64e-05 3.75e-04 3.40e-03 2.62e-03 0.2
*** Restarting incremental Fock matrix formation ***
4 -388.6162832623550116 -8.58e-05 8.20e-05 5.62e-04 9.83e-05 0.2
5 -388.6162820203298338 1.24e-06 5.32e-05 3.82e-04 3.40e-04 0.1
6 -388.6162837771252612 -1.76e-06 3.08e-05 2.32e-04 7.04e-05 0.1
7 -388.6162835535103000 2.24e-07 2.09e-05 1.61e-04 7.62e-05 0.1
8 -388.6162838633613887 -3.10e-07 8.06e-06 9.49e-05 1.74e-05 0.1
9 -388.6162838466313474 1.67e-08 5.61e-06 6.90e-05 4.05e-05 0.1
10 -388.6162838659728891 -1.93e-08 1.42e-06 1.13e-05 1.37e-06 0.1
*** Gradient check signals convergence ***
*****************************************************
* SUCCESS *
* SCF CONVERGED AFTER 10 CYCLES *
*****************************************************
**** ENERGY FILE WAS UPDATED (orca.en.tmp) ****
----------------
TOTAL SCF ENERGY
----------------
Total Energy : -388.61628387141462 Eh -10574.78670 eV
Components:
Nuclear Repulsion : 506.56480300003665 Eh 13784.32907 eV
Electronic Energy : -895.18108687145127 Eh -24359.11577 eV
One Electron Energy: -1527.35347404407617 Eh -41561.40097 eV
Two Electron Energy: 632.17238717262489 Eh 17202.28520 eV
Virial components:
Potential Energy : -772.48320090022321 Eh -21020.33655 eV
Kinetic Energy : 383.86691702880853 Eh 10445.54985 eV
Virial Ratio : 2.01237243073555
DFT components:
N(Alpha) : 37.000065417202 electrons
N(Beta) : 37.000065417202 electrons
N(Total) : 74.000130834403 electrons
E(X) : -56.310993510863 Eh
E(C) : -2.427057893501 Eh
E(XC) : -58.738051404363 Eh
---------------
SCF CONVERGENCE
---------------
Last Energy change ... 1.9342e-08 Tolerance : 1.0000e-08
Last MAX-Density change ... 1.1322e-05 Tolerance : 1.0000e-07
Last RMS-Density change ... 1.4249e-06 Tolerance : 5.0000e-09
Last DIIS Error ... 2.6246e-03 Tolerance : 5.0000e-07
Last Orbital Gradient ... 1.3747e-06 Tolerance : 1.0000e-05
Last Orbital Rotation ... 6.3626e-06 Tolerance : 1.0000e-05
Total SCF time: 0 days 0 hours 0 min 1 sec
Finished LeanSCF after 2.0 sec
Maximum memory used throughout the entire LEANSCF-calculation: 13.9 MB
-------------------------------------------------------------------------------
DFT DISPERSION CORRECTION
DFTD4 V3.4.0
-------------------------------------------------------------------------------
------------------------- ----------------
Dispersion correction -0.024745320
------------------------- ----------------
------------------------- --------------------
FINAL SINGLE POINT ENERGY -388.641029191382
------------------------- --------------------
************************************************************
* 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 ( 0.8 sec)
Dispersion correction ... done ( 0.0 sec)
-------------------
DISPERSION GRADIENT
-------------------
1 C : 0.000231839 0.000499104 0.000070183
2 C : -0.000140161 0.000465674 0.000150571
3 C : -0.000357768 0.000323689 -0.000038036
4 C : -0.000220325 -0.000010499 0.000059192
5 C : -0.000520139 -0.000297004 -0.000079409
6 C : -0.000483778 -0.000426186 0.000146286
7 C : 0.000231393 -0.000037812 -0.000144912
8 C : 0.000490384 -0.000343371 0.000028981
9 C : 0.000439596 -0.000458030 -0.000152269
10 C : 0.000430402 0.000299968 -0.000060022
11 H : 0.000074881 0.000105654 0.000019997
12 H : -0.000037686 0.000113193 0.000015666
13 H : -0.000034388 0.000117003 0.000074594
14 H : -0.000102538 0.000091195 -0.000052109
15 H : -0.000123429 0.000090437 0.000016769
16 H : -0.000066753 -0.000030059 0.000063258
17 H : -0.000134150 -0.000085231 -0.000067656
18 H : -0.000096275 -0.000102478 0.000060193
19 H : -0.000066039 -0.000073019 0.000009777
20 H : 0.000072247 -0.000030174 -0.000091700
21 H : 0.000130001 -0.000105928 0.000064113
22 H : 0.000087188 -0.000107180 -0.000061488
23 H : 0.000059573 -0.000079691 -0.000008891
24 H : 0.000135925 0.000080744 -0.000023090
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 ... 0.0017523010
RMS gradient ... 0.0002065107
MAX gradient ... 0.0005201391
------------------
CARTESIAN GRADIENT
------------------
1 C : -0.000247080 0.000101315 0.000006725
2 C : 0.000088490 -0.001063493 0.000120347
3 C : 0.000854180 0.000365839 0.000102071
4 C : 0.000099404 0.000510812 0.001429321
5 C : -0.000009867 -0.000295921 -0.000705737
6 C : 0.000264031 0.000828072 -0.000185504
7 C : -0.000580874 -0.000296650 -0.000683995
8 C : -0.000099505 0.000077851 0.000208255
9 C : -0.000274022 0.000708886 0.000185513
10 C : 0.000304781 -0.000005956 -0.000123556
11 H : -0.000062113 -0.000099547 -0.000009687
12 H : 0.000069163 0.000115807 -0.000151685
13 H : -0.000174273 0.000086549 -0.000057612
14 H : -0.000359181 0.000021984 0.000050855
15 H : -0.000150317 -0.000188766 -0.000140220
16 H : 0.000030172 0.000068101 -0.000193209
17 H : 0.000027286 -0.000167136 0.000125894
18 H : -0.000234123 -0.000397954 -0.000021092
19 H : -0.000058112 -0.000085343 0.000269968
20 H : 0.000364676 0.000127038 0.000068816
21 H : -0.000036392 -0.000020232 -0.000024977
22 H : 0.000214654 -0.000368852 -0.000006514
23 H : -0.000001576 -0.000080186 -0.000213022
24 H : -0.000029404 0.000057780 -0.000050956
Difference to translation invariance:
: 0.0000000000 -0.0000000000 0.0000000000
Difference to rotation invariance:
: 0.0000449858 -0.0000856371 0.0002481041
Norm of the Cartesian gradient ... 0.0029237822
RMS gradient ... 0.0003445710
MAX gradient ... 0.0014293210
-------
TIMINGS
-------
Total SCF gradient time .... 1.076 sec
Densities .... 0.001 sec ( 0.0%)
One electron gradient .... 0.046 sec ( 4.3%)
RI-J Coulomb gradient .... 0.221 sec ( 20.5%)
XC gradient .... 0.776 sec ( 72.1%)
Maximum memory used throughout the entire SCFGRAD-calculation: 32.4 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 .... 116
Current Energy .... -388.641029191 Eh
Current gradient norm .... 0.002923782 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 .... 0.999094955
Lowest eigenvalues of augmented Hessian:
-0.000034475 0.003270275 0.011296878 0.016704971 0.019072830
Length of the computed step .... 0.042574068
The final length of the internal step .... 0.042574068
Converting the step to Cartesian space:
Initial RMS(Int)= 0.0039529030
Transforming coordinates:
Iter 0: RMS(Cart)= 0.0105211167 RMS(Int)= 0.0039518150
done
Storing new coordinates .... done
The predicted energy change is .... -0.000017269
Previously predicted energy change .... -0.000069128
Actually observed energy change .... -0.000088929
Ratio of predicted to observed change .... 1.286443787
New trust radius .... 0.700000000
.--------------------.
----------------------|Geometry convergence|-------------------------
Item value Tolerance Converged
---------------------------------------------------------------------
Energy change -0.0000889294 0.0000050000 NO
RMS gradient 0.0001673779 0.0001000000 NO
MAX gradient 0.0006748355 0.0003000000 NO
RMS step 0.0039529030 0.0020000000 NO
MAX step 0.0156558180 0.0040000000 NO
-------------------------------------------------------------------------
........................................................
Max(Bonds) 0.0015 Max(Angles) 0.26
Max(Dihed) 0.90 Max(Improp) 0.00
---------------------------------------------------------------------
The optimization has not yet converged - more geometry cycles are needed
---------------------------------------------------------------------------
Redundant Internal Coordinates
(Angstroem and degrees)
Definition Value dE/dq Step New-Value
----------------------------------------------------------------------------
1. B(C 1,C 0) 1.5041 -0.000197 0.0007 1.5048
2. B(C 2,C 1) 1.5308 -0.000675 0.0015 1.5323
3. B(C 3,C 2) 1.5419 -0.000448 0.0015 1.5434
4. B(C 4,C 3) 1.5043 0.000260 -0.0005 1.5038
5. B(C 5,C 4) 1.3430 -0.000194 0.0004 1.3433
6. B(C 6,C 3) 1.5569 0.000013 0.0005 1.5574
7. B(C 7,C 6) 1.5092 -0.000303 0.0005 1.5097
8. B(C 8,C 7) 1.3428 -0.000193 0.0004 1.3432
9. B(C 9,C 6) 1.5174 -0.000049 0.0003 1.5177
10. B(C 9,C 0) 1.3477 -0.000092 0.0001 1.3478
11. B(H 10,C 0) 1.1035 -0.000117 0.0002 1.1037
12. B(H 11,C 1) 1.1123 0.000131 -0.0004 1.1119
13. B(H 12,C 1) 1.1155 -0.000030 -0.0000 1.1155
14. B(H 13,C 2) 1.1128 -0.000016 0.0000 1.1128
15. B(H 14,C 2) 1.1094 0.000087 -0.0002 1.1092
16. B(H 15,C 3) 1.1138 -0.000194 0.0003 1.1141
17. B(H 16,C 4) 1.1069 -0.000128 0.0002 1.1072
18. B(H 17,C 5) 1.1031 -0.000042 0.0000 1.1032
19. B(H 18,C 5) 1.1013 -0.000012 -0.0000 1.1013
20. B(H 19,C 6) 1.1165 -0.000124 0.0002 1.1167
21. B(H 20,C 7) 1.1062 -0.000032 0.0001 1.1063
22. B(H 21,C 8) 1.1032 -0.000019 0.0000 1.1032
23. B(H 22,C 8) 1.1012 -0.000023 -0.0000 1.1012
24. B(H 23,C 9) 1.1031 -0.000019 0.0000 1.1031
25. A(C 1,C 0,H 10) 117.65 -0.000006 -0.01 117.64
26. A(C 9,C 0,H 10) 119.17 -0.000025 -0.01 119.17
27. A(C 1,C 0,C 9) 123.17 0.000032 0.01 123.19
28. A(C 2,C 1,H 12) 110.32 -0.000072 -0.11 110.22
29. A(C 0,C 1,H 12) 109.65 0.000097 -0.09 109.56
30. A(H 11,C 1,H 12) 104.82 0.000003 0.11 104.93
31. A(C 2,C 1,H 11) 110.27 -0.000060 0.07 110.34
32. A(C 0,C 1,H 11) 109.57 -0.000203 0.04 109.61
33. A(C 0,C 1,C 2) 111.97 0.000218 -0.02 111.95
34. A(H 13,C 2,H 14) 106.33 -0.000133 0.16 106.50
35. A(C 3,C 2,H 14) 109.42 -0.000180 0.07 109.49
36. A(C 1,C 2,H 14) 110.81 0.000232 -0.00 110.81
37. A(C 1,C 2,C 3) 111.62 -0.000180 0.02 111.64
38. A(C 1,C 2,H 13) 109.71 0.000153 -0.07 109.64
39. A(C 3,C 2,H 13) 108.79 0.000109 -0.17 108.62
40. A(C 6,C 3,H 15) 107.48 0.000071 -0.04 107.44
41. A(C 4,C 3,H 15) 108.57 0.000137 -0.03 108.54
42. A(C 4,C 3,C 6) 111.23 -0.000115 0.08 111.30
43. A(C 2,C 3,C 4) 111.41 -0.000140 0.10 111.51
44. A(C 2,C 3,C 6) 110.18 0.000044 -0.07 110.11
45. A(C 2,C 3,H 15) 107.81 0.000018 -0.04 107.78
46. A(C 5,C 4,H 16) 119.02 -0.000055 0.06 119.08
47. A(C 3,C 4,H 16) 115.33 0.000225 -0.05 115.28
48. A(C 3,C 4,C 5) 125.64 -0.000171 -0.01 125.64
49. A(C 4,C 5,H 18) 121.75 0.000083 -0.08 121.67
50. A(C 4,C 5,H 17) 121.53 0.000435 -0.18 121.34
51. A(H 17,C 5,H 18) 116.72 -0.000517 0.26 116.98
52. A(C 3,C 6,C 7) 111.04 -0.000156 0.10 111.14
53. A(C 7,C 6,C 9) 110.24 -0.000024 0.07 110.30
54. A(C 3,C 6,C 9) 111.44 0.000011 -0.01 111.44
55. A(C 9,C 6,H 19) 108.08 -0.000229 0.03 108.11
56. A(C 7,C 6,H 19) 107.51 0.000083 -0.03 107.48
57. A(C 3,C 6,H 19) 108.38 0.000322 -0.17 108.22
58. A(C 8,C 7,H 20) 119.39 -0.000000 -0.00 119.39
59. A(C 6,C 7,H 20) 115.12 0.000007 0.03 115.15
60. A(C 6,C 7,C 8) 125.49 -0.000007 -0.03 125.46
61. A(H 21,C 8,H 22) 116.78 -0.000454 0.24 117.02
62. A(C 7,C 8,H 22) 121.68 0.000019 -0.03 121.65
63. A(C 7,C 8,H 21) 121.53 0.000435 -0.21 121.32
64. A(C 0,C 9,C 6) 124.19 -0.000302 0.05 124.24
65. A(C 6,C 9,H 23) 116.04 0.000188 -0.02 116.02
66. A(C 0,C 9,H 23) 119.77 0.000114 -0.03 119.74
67. D(H 11,C 1,C 0,C 9) -136.36 -0.000015 -0.07 -136.43
68. D(H 12,C 1,C 0,C 9) 109.11 0.000040 -0.18 108.93
69. D(H 11,C 1,C 0,H 10) 42.64 0.000025 -0.03 42.61
70. D(C 2,C 1,C 0,H 10) 165.31 -0.000047 0.08 165.38
71. D(C 2,C 1,C 0,C 9) -13.69 -0.000086 0.04 -13.66
72. D(C 3,C 2,C 1,H 11) 167.66 -0.000009 0.05 167.71
73. D(H 13,C 2,C 1,H 12) 162.30 -0.000205 0.41 162.72
74. D(H 13,C 2,C 1,H 11) 47.00 -0.000132 0.30 47.29
75. D(H 13,C 2,C 1,C 0) -75.27 0.000020 0.21 -75.07
76. D(C 3,C 2,C 1,C 0) 45.39 0.000143 -0.04 45.34
77. D(C 3,C 2,C 1,H 12) -77.03 -0.000082 0.16 -76.87
78. D(C 6,C 3,C 2,C 1) -61.23 -0.000145 -0.06 -61.29
79. D(C 4,C 3,C 2,H 14) 51.80 0.000023 -0.22 51.58
80. D(C 4,C 3,C 2,H 13) -63.98 0.000220 -0.36 -64.34
81. D(C 6,C 3,C 2,H 14) 175.75 -0.000193 -0.12 175.63
82. D(C 6,C 3,C 2,H 13) 59.97 0.000004 -0.25 59.72
83. D(C 4,C 3,C 2,C 1) 174.82 0.000071 -0.17 174.65
84. D(H 16,C 4,C 3,C 6) -59.90 0.000153 -0.71 -60.61
85. D(H 16,C 4,C 3,C 2) 63.46 0.000024 -0.69 62.78
86. D(C 5,C 4,C 3,H 15) 2.86 0.000111 -0.88 1.98
87. D(C 5,C 4,C 3,C 6) 120.92 0.000215 -0.90 120.02
88. D(C 5,C 4,C 3,C 2) -115.72 0.000087 -0.87 -116.59
89. D(H 18,C 5,C 4,H 16) -0.06 -0.000001 -0.03 -0.09
90. D(H 18,C 5,C 4,C 3) 179.09 -0.000063 0.16 179.26
91. D(H 17,C 5,C 4,H 16) 179.56 -0.000011 -0.01 179.56
92. D(H 17,C 5,C 4,C 3) -1.28 -0.000074 0.19 -1.09
93. D(C 9,C 6,C 3,C 2) 43.14 0.000185 0.15 43.29
94. D(C 7,C 6,C 3,H 15) 49.24 -0.000036 0.39 49.64
95. D(C 7,C 6,C 3,C 4) -69.48 -0.000181 0.41 -69.07
96. D(C 9,C 6,C 3,C 4) 167.20 -0.000045 0.27 167.47
97. D(C 7,C 6,C 3,C 2) 166.46 0.000050 0.30 166.76
98. D(C 9,C 6,C 3,H 15) -74.08 0.000099 0.25 -73.83
99. D(H 20,C 7,C 6,C 9) 62.61 0.000014 -0.19 62.42
100. D(H 20,C 7,C 6,C 3) -61.40 0.000126 -0.30 -61.70
101. D(C 8,C 7,C 6,H 19) 0.66 -0.000170 -0.18 0.48
102. D(C 8,C 7,C 6,C 9) -116.92 0.000070 -0.24 -117.17
103. D(C 8,C 7,C 6,C 3) 119.07 0.000182 -0.35 118.71
104. D(H 22,C 8,C 7,H 20) 0.28 0.000040 -0.04 0.24
105. D(H 22,C 8,C 7,C 6) 179.80 -0.000018 0.01 179.81
106. D(H 21,C 8,C 7,H 20) 179.91 0.000025 -0.01 179.90
107. D(H 21,C 8,C 7,C 6) -0.58 -0.000033 0.05 -0.53
108. D(H 23,C 9,C 6,C 7) 42.82 0.000168 -0.38 42.44
109. D(H 23,C 9,C 6,C 3) 166.60 -0.000041 -0.21 166.38
110. D(C 0,C 9,C 6,H 19) 106.52 0.000214 -0.39 106.13
111. D(C 0,C 9,C 6,C 7) -136.24 0.000167 -0.36 -136.61
112. D(C 0,C 9,C 6,C 3) -12.47 -0.000043 -0.20 -12.67
113. D(H 23,C 9,C 0,H 10) -0.95 -0.000022 0.04 -0.91
114. D(H 23,C 9,C 0,C 1) 178.03 0.000018 0.09 178.12
115. D(C 6,C 9,C 0,H 10) 178.08 -0.000020 0.03 178.11
116. D(C 6,C 9,C 0,C 1) -2.94 0.000021 0.07 -2.86
----------------------------------------------------------------------------
Geometry step timings:
Preparation and reading OPT file: 0.000 s ( 0.966 %)
Internal coordinates : 0.000 s ( 1.251 %)
B/P matrices and projection : 0.001 s (29.844 %)
Hessian update/contruction : 0.000 s ( 5.157 %)
Making the step : 0.001 s (14.900 %)
Converting the step to Cartesian: 0.000 s ( 1.470 %)
Storing new data : 0.000 s ( 0.395 %)
Checking convergence : 0.000 s ( 0.636 %)
Final printing : 0.002 s (45.359 %)
Total time : 0.005 s
Time for energy+gradient : 5.843 s
Time for complete geometry iter : 6.484 s
*************************************************************
* GEOMETRY OPTIMIZATION CYCLE 10 *
*************************************************************
---------------------------------
CARTESIAN COORDINATES (ANGSTROEM)
---------------------------------
C 1.007952 2.312686 0.279595
C -0.460441 2.466627 0.570349
C -1.287817 1.333947 -0.046367
C -0.641627 -0.044857 0.205592
C -1.518552 -1.162870 -0.286784
C -2.077036 -2.114833 0.478989
C 0.770007 -0.102425 -0.449830
C 1.551087 -1.296584 0.043133
C 2.005084 -2.301424 -0.723874
C 1.549438 1.175810 -0.200976
H 1.659665 3.185342 0.458290
H -0.813892 3.451969 0.195393
H -0.620880 2.504618 1.673579
H -1.375333 1.489970 -1.144684
H -2.321644 1.337219 0.355480
H -0.504233 -0.160352 1.305183
H -1.709591 -1.168778 -1.377337
H -1.905967 -2.148718 1.568278
H -2.720342 -2.898779 0.049597
H 0.638362 -0.219643 -1.552563
H 1.753976 -1.309375 1.130553
H 1.819788 -2.321798 -1.811202
H 2.572824 -3.143028 -0.297200
H 2.629169 1.135277 -0.423197
----------------------------
CARTESIAN COORDINATES (A.U.)
----------------------------
NO LB ZA FRAG MASS X Y Z
0 C 6.0000 0 12.011 1.904753 4.370344 0.528358
1 C 6.0000 0 12.011 -0.870107 4.661250 1.077803
2 C 6.0000 0 12.011 -2.433622 2.520795 -0.087620
3 C 6.0000 0 12.011 -1.212498 -0.084767 0.388512
4 C 6.0000 0 12.011 -2.869648 -2.197507 -0.541942
5 C 6.0000 0 12.011 -3.925028 -3.996454 0.905158
6 C 6.0000 0 12.011 1.455102 -0.193555 -0.850056
7 C 6.0000 0 12.011 2.931130 -2.450188 0.081510
8 C 6.0000 0 12.011 3.789060 -4.349060 -1.367923
9 C 6.0000 0 12.011 2.928013 2.221958 -0.379790
10 H 1.0000 0 1.008 3.136312 6.019423 0.866042
11 H 1.0000 0 1.008 -1.538032 6.523277 0.369239
12 H 1.0000 0 1.008 -1.173293 4.733043 3.162607
13 H 1.0000 0 1.008 -2.599002 2.815635 -2.163140
14 H 1.0000 0 1.008 -4.387272 2.526978 0.671760
15 H 1.0000 0 1.008 -0.952862 -0.303021 2.466439
16 H 1.0000 0 1.008 -3.230660 -2.208671 -2.602791
17 H 1.0000 0 1.008 -3.601755 -4.060489 2.963616
18 H 1.0000 0 1.008 -5.140702 -5.477899 0.093726
19 H 1.0000 0 1.008 1.206329 -0.415066 -2.933918
20 H 1.0000 0 1.008 3.314534 -2.474359 2.136435
21 H 1.0000 0 1.008 3.438901 -4.387563 -3.422675
22 H 1.0000 0 1.008 4.861934 -5.939463 -0.561626
23 H 1.0000 0 1.008 4.968410 2.145363 -0.799727
--------------------------------
INTERNAL COORDINATES (ANGSTROEM)
--------------------------------
C 0 0 0 0.000000000000 0.00000000 0.00000000
C 1 0 0 1.504796630624 0.00000000 0.00000000
C 2 1 0 1.532270859635 111.93257573 0.00000000
C 3 2 1 1.543420032907 111.62925148 45.34419947
C 4 3 2 1.503791110462 111.50424237 174.65838596
C 5 4 3 1.343332868964 125.63717456 243.40704490
C 4 3 2 1.557434318824 110.10860910 298.71802374
C 7 4 3 1.509673928945 111.14739441 166.76109245
C 8 7 4 1.343173685766 125.46244113 118.71902232
C 1 2 3 1.347829458263 123.17571727 346.34967675
H 1 2 3 1.103716018943 117.64685548 165.39030948
H 2 1 3 1.111943575318 109.61363971 237.22122074
H 2 1 3 1.115482455018 109.56826348 122.58189061
H 3 2 1 1.112790710622 109.63771126 284.93377050
H 3 2 1 1.109184539164 110.81093975 167.67228349
H 4 3 2 1.114144249193 107.77928021 55.62869488
H 5 4 3 1.107175895836 115.28324764 62.77789568
H 6 5 4 1.103160760397 121.34457131 358.90643633
H 6 5 4 1.101268911328 121.67176650 179.25769335
H 7 4 3 1.116731518587 108.21542237 284.56095596
H 8 7 4 1.106258990571 115.15128176 298.30771391
H 9 8 7 1.103191818107 121.32377099 359.47144828
H 9 8 7 1.101216784926 121.65130565 179.81037584
H 10 1 2 1.103107325127 119.73924989 178.12510007
---------------------------
INTERNAL COORDINATES (A.U.)
---------------------------
C 0 0 0 0.000000000000 0.00000000 0.00000000
C 1 0 0 2.843653519127 0.00000000 0.00000000
C 2 1 0 2.895572287698 111.93257573 0.00000000
C 3 2 1 2.916641171802 111.62925148 45.34419947
C 4 3 2 2.841753361399 111.50424237 174.65838596
C 5 4 3 2.538531229037 125.63717456 243.40704490
C 4 3 2 2.943124334148 110.10860910 298.71802374
C 7 4 3 2.852870277228 111.14739441 166.76109245
C 8 7 4 2.538230416387 125.46244113 118.71902232
C 1 2 3 2.547028551348 123.17571727 346.34967675
H 1 2 3 2.085721005425 117.64685548 165.39030948
H 2 1 3 2.101268833724 109.61363971 237.22122074
H 2 1 3 2.107956347178 109.56826348 122.58189061
H 3 2 1 2.102869687446 109.63771126 284.93377050
H 3 2 1 2.096055010999 110.81093975 167.67228349
H 4 3 2 2.105427504659 107.77928021 55.62869488
H 5 4 3 2.092259225209 115.28324764 62.77789568
H 6 5 4 2.084671718838 121.34457131 358.90643633
H 6 5 4 2.081096642211 121.67176650 179.25769335
H 7 4 3 2.110316735247 108.21542237 284.56095596
H 8 7 4 2.090526525367 115.15128176 298.30771391
H 9 8 7 2.084730409406 121.32377099 359.47144828
H 9 8 7 2.080998137587 121.65130565 179.81037584
H 10 1 2 2.084570740812 119.73924989 178.12510007
************************************************************
* 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 ... 4839
Total number of primitive shell pairs ... 18317
Primitive shell pairs kept ... 12120
la=0 lb=0: 1599 shell pairs
la=1 lb=0: 1812 shell pairs
la=1 lb=1: 541 shell pairs
la=2 lb=0: 528 shell pairs
la=2 lb=1: 309 shell pairs
la=2 lb=2: 50 shell pairs
Checking whether 4 symmetric matrices of dimension 210 fit in memory
:Max Core in MB = 4096.00
MB in use = 9.80
MB left = 4086.20
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= 506.467048152771 Eh
Diagonalization of the overlap matrix:
Smallest eigenvalue ... 6.288e-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 ... 104592
Total number of batches ... 1648
Average number of points per batch ... 63
Average number of grid points per atom ... 4358
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: 27.8 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: 12.7 MB
************************************************************
* Program running with 10 parallel MPI-processes *
* working on a common directory *
************************************************************
----------------------------------------D-I-I-S--------------------------------------------
Iteration Energy (Eh) Delta-E RMSDP MaxDP DIISErr Damp Time(sec)
-------------------------------------------------------------------------------------------
*** Starting incremental Fock matrix formation ***
1 -388.6161913330952871 0.00e+00 1.12e-04 9.55e-04 3.49e-03 0.700 0.2
*** Initializing SOSCF ***
---------------------------------------S-O-S-C-F--------------------------------------
Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec)
--------------------------------------------------------------------------------------
2 -388.6162227052587355 -3.14e-05 3.62e-04 3.08e-03 2.74e-03 0.2
*** Restarting incremental Fock matrix formation ***
3 -388.6163049429265470 -8.22e-05 8.49e-05 4.31e-04 1.66e-04 0.2
4 -388.6163062295409532 -1.29e-06 5.23e-05 4.31e-04 1.12e-04 0.1
5 -388.6163057604007349 4.69e-07 3.74e-05 3.12e-04 2.10e-04 0.1
6 -388.6163064531904752 -6.93e-07 1.87e-05 1.36e-04 2.72e-05 0.2
7 -388.6163063904674004 6.27e-08 1.25e-05 1.12e-04 4.40e-05 0.1
8 -388.6163064845891881 -9.41e-08 6.62e-06 6.50e-05 1.54e-05 0.1
9 -388.6163064791074362 5.48e-09 4.59e-06 4.37e-05 3.02e-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 : -388.61630648688646 Eh -10574.78731 eV
Components:
Nuclear Repulsion : 506.46704815277116 Eh 13781.66903 eV
Electronic Energy : -895.08335463965761 Eh -24356.45634 eV
One Electron Energy: -1527.16101836640746 Eh -41556.16398 eV
Two Electron Energy: 632.07766372674985 Eh 17199.70765 eV
Virial components:
Potential Energy : -772.47382901133301 Eh -21020.08153 eV
Kinetic Energy : 383.85752252444655 Eh 10445.29422 eV
Virial Ratio : 2.01239726638974
DFT components:
N(Alpha) : 37.000068587640 electrons
N(Beta) : 37.000068587640 electrons
N(Total) : 74.000137175281 electrons
E(X) : -56.308717294429 Eh
E(C) : -2.426869579936 Eh
E(XC) : -58.735586874365 Eh
---------------
SCF CONVERGENCE
---------------
Last Energy change ... -5.4818e-09 Tolerance : 1.0000e-08
Last MAX-Density change ... 4.3686e-05 Tolerance : 1.0000e-07
Last RMS-Density change ... 4.5893e-06 Tolerance : 5.0000e-09
Last DIIS Error ... 2.7434e-03 Tolerance : 5.0000e-07
Last Orbital Gradient ... 3.0211e-05 Tolerance : 1.0000e-05
Last Orbital Rotation ... 4.7300e-05 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: 14.0 MB
-------------------------------------------------------------------------------
DFT DISPERSION CORRECTION
DFTD4 V3.4.0
-------------------------------------------------------------------------------
------------------------- ----------------
Dispersion correction -0.024744537
------------------------- ----------------
------------------------- --------------------
FINAL SINGLE POINT ENERGY -388.641051024349
------------------------- --------------------
************************************************************
* 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 : 0.000232215 0.000498460 0.000070979
2 C : -0.000140258 0.000465348 0.000149496
3 C : -0.000357775 0.000323500 -0.000039988
4 C : -0.000221421 -0.000009757 0.000059032
5 C : -0.000520942 -0.000296431 -0.000078322
6 C : -0.000484497 -0.000426788 0.000148051
7 C : 0.000231901 -0.000037208 -0.000144392
8 C : 0.000491162 -0.000342863 0.000028206
9 C : 0.000440289 -0.000458035 -0.000154261
10 C : 0.000431114 0.000299609 -0.000057875
11 H : 0.000074908 0.000105427 0.000020221
12 H : -0.000037638 0.000113176 0.000015409
13 H : -0.000034550 0.000117053 0.000074189
14 H : -0.000102277 0.000091097 -0.000052337
15 H : -0.000123705 0.000090367 0.000016081
16 H : -0.000067171 -0.000029752 0.000063129
17 H : -0.000134285 -0.000084910 -0.000067332
18 H : -0.000096744 -0.000102720 0.000060729
19 H : -0.000066150 -0.000073248 0.000009909
20 H : 0.000072380 -0.000029995 -0.000091429
21 H : 0.000130171 -0.000105688 0.000063953
22 H : 0.000087473 -0.000107325 -0.000062058
23 H : 0.000059651 -0.000079781 -0.000009156
24 H : 0.000136147 0.000080464 -0.000022233
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 ... 0.0017533181
RMS gradient ... 0.0002066305
MAX gradient ... 0.0005209419
------------------
CARTESIAN GRADIENT
------------------
1 C : 0.000040457 0.000070999 0.000014579
2 C : -0.000084368 0.000044986 0.000160995
3 C : -0.000138332 0.000466426 0.000152500
4 C : -0.000031091 -0.000307061 0.000644790
5 C : 0.000088877 -0.000101430 -0.000456936
6 C : -0.000035120 0.000200549 0.000195741
7 C : -0.000361861 -0.000156990 -0.000459968
8 C : -0.000017331 0.000101446 0.000231755
9 C : 0.000035154 0.000012470 -0.000068212
10 C : 0.000316065 0.000084279 -0.000140170
11 H : 0.000034020 0.000024447 0.000002861
12 H : 0.000188509 0.000012481 -0.000081815
13 H : -0.000113375 -0.000104163 -0.000057544
14 H : -0.000076162 -0.000082807 0.000010817
15 H : -0.000053111 -0.000144675 -0.000107322
16 H : 0.000021473 0.000075913 -0.000055567
17 H : 0.000064062 -0.000062414 0.000000180
18 H : -0.000030989 -0.000108125 0.000021020
19 H : -0.000040324 -0.000023434 0.000003079
20 H : 0.000174776 0.000083035 0.000029939
21 H : -0.000015538 -0.000058024 -0.000002061
22 H : 0.000028157 -0.000046909 -0.000015061
23 H : 0.000020645 -0.000031531 -0.000013100
24 H : -0.000014590 0.000050531 -0.000010502
Difference to translation invariance:
: -0.0000000000 0.0000000000 -0.0000000000
Difference to rotation invariance:
: 0.0000402491 -0.0000798524 0.0002324842
Norm of the Cartesian gradient ... 0.0013730396
RMS gradient ... 0.0001618143
MAX gradient ... 0.0006447904
-------
TIMINGS
-------
Total SCF gradient time .... 0.711 sec
Densities .... 0.001 sec ( 0.1%)
One electron gradient .... 0.026 sec ( 3.7%)
RI-J Coulomb gradient .... 0.149 sec ( 20.9%)
XC gradient .... 0.502 sec ( 70.5%)
Maximum memory used throughout the entire SCFGRAD-calculation: 32.4 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 .... 116
Current Energy .... -388.641051024 Eh
Current gradient norm .... 0.001373040 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 .... 0.999562071
Lowest eigenvalues of augmented Hessian:
-0.000009906 0.003271504 0.007756440 0.016658690 0.019788321
Length of the computed step .... 0.029604627
The final length of the internal step .... 0.029604627
Converting the step to Cartesian space:
Initial RMS(Int)= 0.0027487206
Transforming coordinates:
Iter 0: RMS(Cart)= 0.0069707751 RMS(Int)= 0.0027484188
done
Storing new coordinates .... done
The predicted energy change is .... -0.000004958
Previously predicted energy change .... -0.000017269
Actually observed energy change .... -0.000021833
Ratio of predicted to observed change .... 1.264318611
New trust radius .... 0.700000000
.--------------------.
----------------------|Geometry convergence|-------------------------
Item value Tolerance Converged
---------------------------------------------------------------------
Energy change -0.0000218330 0.0000050000 NO
RMS gradient 0.0000825433 0.0001000000 YES
MAX gradient 0.0002861960 0.0003000000 YES
RMS step 0.0027487206 0.0020000000 NO
MAX step 0.0128771365 0.0040000000 NO
-------------------------------------------------------------------------
........................................................
Max(Bonds) 0.0004 Max(Angles) 0.12
Max(Dihed) 0.74 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) 1.5048 0.000152 0.0000 1.5048
2. B(C 2,C 1) 1.5323 0.000072 0.0004 1.5327
3. B(C 3,C 2) 1.5434 0.000286 0.0001 1.5435
4. B(C 4,C 3) 1.5038 0.000118 -0.0003 1.5035
5. B(C 5,C 4) 1.3433 0.000121 0.0000 1.3434
6. B(C 6,C 3) 1.5574 0.000230 -0.0002 1.5573
7. B(C 7,C 6) 1.5097 0.000088 0.0001 1.5097
8. B(C 8,C 7) 1.3432 0.000135 0.0000 1.3432
9. B(C 9,C 6) 1.5177 0.000244 -0.0002 1.5174
10. B(C 9,C 0) 1.3478 0.000083 -0.0000 1.3478
11. B(H 10,C 0) 1.1037 0.000040 0.0000 1.1038
12. B(H 11,C 1) 1.1119 -0.000022 -0.0001 1.1119
13. B(H 12,C 1) 1.1155 -0.000045 0.0001 1.1156
14. B(H 13,C 2) 1.1128 -0.000017 0.0000 1.1128
15. B(H 14,C 2) 1.1092 0.000009 -0.0001 1.1091
16. B(H 15,C 3) 1.1141 -0.000060 0.0002 1.1144
17. B(H 16,C 4) 1.1072 -0.000012 0.0001 1.1073
18. B(H 17,C 5) 1.1032 0.000020 -0.0000 1.1032
19. B(H 18,C 5) 1.1013 0.000038 -0.0000 1.1012
20. B(H 19,C 6) 1.1167 -0.000058 0.0002 1.1169
21. B(H 20,C 7) 1.1063 -0.000005 0.0000 1.1063
22. B(H 21,C 8) 1.1032 0.000012 -0.0000 1.1032
23. B(H 22,C 8) 1.1012 0.000030 -0.0000 1.1012
24. B(H 23,C 9) 1.1031 -0.000013 0.0000 1.1031
25. A(C 1,C 0,H 10) 117.65 0.000003 -0.00 117.64
26. A(C 9,C 0,H 10) 119.17 -0.000030 0.00 119.17
27. A(C 1,C 0,C 9) 123.18 0.000026 0.00 123.18
28. A(C 2,C 1,H 12) 110.22 -0.000169 0.01 110.22
29. A(C 0,C 1,H 12) 109.57 0.000110 -0.07 109.50
30. A(H 11,C 1,H 12) 104.93 0.000082 -0.00 104.92
31. A(C 2,C 1,H 11) 110.35 0.000086 -0.00 110.34
32. A(C 0,C 1,H 11) 109.61 -0.000195 0.08 109.69
33. A(C 0,C 1,C 2) 111.93 0.000085 -0.01 111.92
34. A(H 13,C 2,H 14) 106.49 -0.000030 0.07 106.56
35. A(C 3,C 2,H 14) 109.49 -0.000117 0.05 109.54
36. A(C 1,C 2,H 14) 110.81 0.000181 -0.06 110.75
37. A(C 1,C 2,C 3) 111.63 -0.000074 0.03 111.66
38. A(C 1,C 2,H 13) 109.64 0.000088 -0.05 109.58
39. A(C 3,C 2,H 13) 108.62 -0.000049 -0.03 108.59
40. A(C 6,C 3,H 15) 107.44 0.000043 -0.03 107.41
41. A(C 4,C 3,H 15) 108.54 0.000060 -0.05 108.49
42. A(C 4,C 3,C 6) 111.30 -0.000052 0.05 111.35
43. A(C 2,C 3,C 4) 111.50 0.000028 0.02 111.53
44. A(C 2,C 3,C 6) 110.11 -0.000049 0.00 110.11
45. A(C 2,C 3,H 15) 107.78 -0.000027 0.00 107.78
46. A(C 5,C 4,H 16) 119.08 0.000068 0.00 119.08
47. A(C 3,C 4,H 16) 115.28 0.000099 -0.03 115.25
48. A(C 3,C 4,C 5) 125.64 -0.000167 0.03 125.67
49. A(C 4,C 5,H 18) 121.67 -0.000049 -0.01 121.66
50. A(C 4,C 5,H 17) 121.34 0.000135 -0.08 121.27
51. A(H 17,C 5,H 18) 116.98 -0.000086 0.09 117.07
52. A(C 3,C 6,C 7) 111.15 -0.000054 0.05 111.20
53. A(C 7,C 6,C 9) 110.30 -0.000045 0.04 110.34
54. A(C 3,C 6,C 9) 111.43 0.000042 0.00 111.43
55. A(C 9,C 6,H 19) 108.11 -0.000140 0.05 108.16
56. A(C 7,C 6,H 19) 107.48 0.000056 -0.02 107.46
57. A(C 3,C 6,H 19) 108.22 0.000142 -0.12 108.10
58. A(C 8,C 7,H 20) 119.39 -0.000035 0.01 119.39
59. A(C 6,C 7,H 20) 115.15 0.000056 -0.00 115.15
60. A(C 6,C 7,C 8) 125.46 -0.000021 -0.00 125.46
61. A(H 21,C 8,H 22) 117.02 -0.000058 0.08 117.10
62. A(C 7,C 8,H 22) 121.65 -0.000000 -0.01 121.64
63. A(C 7,C 8,H 21) 121.32 0.000058 -0.07 121.25
64. A(C 0,C 9,C 6) 124.23 -0.000083 0.04 124.27
65. A(C 6,C 9,H 23) 116.02 0.000085 -0.03 115.99
66. A(C 0,C 9,H 23) 119.74 -0.000002 -0.01 119.73
67. D(H 11,C 1,C 0,C 9) -136.43 -0.000012 -0.12 -136.55
68. D(H 12,C 1,C 0,C 9) 108.93 -0.000062 -0.12 108.81
69. D(H 11,C 1,C 0,H 10) 42.61 -0.000034 -0.03 42.58
70. D(C 2,C 1,C 0,H 10) 165.39 -0.000005 0.01 165.40
71. D(C 2,C 1,C 0,C 9) -13.65 0.000017 -0.08 -13.73
72. D(C 3,C 2,C 1,H 11) 167.71 -0.000111 0.11 167.81
73. D(H 13,C 2,C 1,H 12) 162.72 -0.000009 0.16 162.89
74. D(H 13,C 2,C 1,H 11) 47.30 -0.000060 0.16 47.46
75. D(H 13,C 2,C 1,C 0) -75.07 0.000071 0.08 -74.99
76. D(C 3,C 2,C 1,C 0) 45.34 0.000020 0.02 45.36
77. D(C 3,C 2,C 1,H 12) -76.87 -0.000060 0.11 -76.76
78. D(C 6,C 3,C 2,C 1) -61.28 -0.000016 0.00 -61.28
79. D(C 4,C 3,C 2,H 14) 51.58 -0.000031 -0.06 51.52
80. D(C 4,C 3,C 2,H 13) -64.34 0.000097 -0.15 -64.48
81. D(C 6,C 3,C 2,H 14) 175.64 -0.000113 0.02 175.66
82. D(C 6,C 3,C 2,H 13) 59.72 0.000014 -0.07 59.66
83. D(C 4,C 3,C 2,C 1) 174.66 0.000066 -0.08 174.58
84. D(H 16,C 4,C 3,C 6) -60.61 0.000112 -0.62 -61.22
85. D(H 16,C 4,C 3,C 2) 62.78 0.000031 -0.56 62.22
86. D(C 5,C 4,C 3,H 15) 1.98 0.000083 -0.70 1.28
87. D(C 5,C 4,C 3,C 6) 120.02 0.000142 -0.74 119.29
88. D(C 5,C 4,C 3,C 2) -116.59 0.000062 -0.68 -117.27
89. D(H 18,C 5,C 4,H 16) -0.09 -0.000004 -0.01 -0.10
90. D(H 18,C 5,C 4,C 3) 179.26 -0.000036 0.11 179.37
91. D(H 17,C 5,C 4,H 16) 179.56 -0.000014 0.01 179.57
92. D(H 17,C 5,C 4,C 3) -1.09 -0.000045 0.14 -0.96
93. D(C 9,C 6,C 3,C 2) 43.29 0.000057 -0.00 43.29
94. D(C 7,C 6,C 3,H 15) 49.64 0.000025 0.10 49.74
95. D(C 7,C 6,C 3,C 4) -69.06 -0.000045 0.15 -68.91
96. D(C 9,C 6,C 3,C 4) 167.47 0.000021 0.06 167.53
97. D(C 7,C 6,C 3,C 2) 166.76 -0.000010 0.09 166.85
98. D(C 9,C 6,C 3,H 15) -73.83 0.000091 0.01 -73.81
99. D(H 20,C 7,C 6,C 9) 62.42 0.000045 -0.20 62.22
100. D(H 20,C 7,C 6,C 3) -61.69 0.000061 -0.27 -61.96
101. D(C 8,C 7,C 6,H 19) 0.48 -0.000090 -0.15 0.33
102. D(C 8,C 7,C 6,C 9) -117.17 0.000070 -0.21 -117.38
103. D(C 8,C 7,C 6,C 3) 118.72 0.000086 -0.28 118.44
104. D(H 22,C 8,C 7,H 20) 0.24 0.000012 -0.01 0.23
105. D(H 22,C 8,C 7,C 6) 179.81 -0.000014 0.01 179.82
106. D(H 21,C 8,C 7,H 20) 179.90 0.000013 -0.00 179.90
107. D(H 21,C 8,C 7,C 6) -0.53 -0.000013 0.01 -0.52
108. D(H 23,C 9,C 6,C 7) 42.45 0.000039 -0.15 42.30
109. D(H 23,C 9,C 6,C 3) 166.39 -0.000032 -0.05 166.34
110. D(C 0,C 9,C 6,H 19) 106.14 0.000098 -0.18 105.96
111. D(C 0,C 9,C 6,C 7) -136.61 0.000058 -0.16 -136.76
112. D(C 0,C 9,C 6,C 3) -12.66 -0.000013 -0.06 -12.72
113. D(H 23,C 9,C 0,H 10) -0.90 -0.000010 0.01 -0.89
114. D(H 23,C 9,C 0,C 1) 178.13 -0.000033 0.10 178.22
115. D(C 6,C 9,C 0,H 10) 178.12 -0.000029 0.01 178.13
116. D(C 6,C 9,C 0,C 1) -2.86 -0.000052 0.10 -2.75
----------------------------------------------------------------------------
Geometry step timings:
Preparation and reading OPT file: 0.000 s ( 0.370 %)
Internal coordinates : 0.000 s ( 0.431 %)
B/P matrices and projection : 0.001 s (19.869 %)
Hessian update/contruction : 0.000 s ( 4.931 %)
Making the step : 0.001 s (14.711 %)
Converting the step to Cartesian: 0.000 s ( 1.500 %)
Storing new data : 0.000 s ( 0.370 %)
Checking convergence : 0.000 s ( 0.411 %)
Final printing : 0.003 s (57.181 %)
Total time : 0.005 s
Time for energy+gradient : 5.396 s
Time for complete geometry iter : 6.017 s
*************************************************************
* GEOMETRY OPTIMIZATION CYCLE 11 *
*************************************************************
---------------------------------
CARTESIAN COORDINATES (ANGSTROEM)
---------------------------------
C 1.007913 2.313810 0.279777
C -0.460697 2.468851 0.568873
C -1.287719 1.335878 -0.048683
C -0.642799 -0.043291 0.204871
C -1.519892 -1.161245 -0.286491
C -2.068977 -2.119860 0.477834
C 0.769772 -0.101913 -0.448061
C 1.549668 -1.297212 0.044236
C 1.999570 -2.303851 -0.722865
C 1.549250 1.175844 -0.198328
H 1.660088 3.186063 0.458976
H -0.814345 3.454188 0.194335
H -0.621252 2.506409 1.672171
H -1.371972 1.491620 -1.147318
H -2.322093 1.340988 0.351534
H -0.506694 -0.158250 1.304896
H -1.718042 -1.162178 -1.375907
H -1.889884 -2.157428 1.565710
H -2.711590 -2.904219 0.048286
H 0.637601 -0.219091 -1.550900
H 1.755125 -1.309241 1.131214
H 1.810916 -2.323766 -1.809621
H 2.566556 -3.146129 -0.296596
H 2.629497 1.134025 -0.417941
----------------------------
CARTESIAN COORDINATES (A.U.)
----------------------------
NO LB ZA FRAG MASS X Y Z
0 C 6.0000 0 12.011 1.904680 4.372466 0.528702
1 C 6.0000 0 12.011 -0.870591 4.665452 1.075013
2 C 6.0000 0 12.011 -2.433436 2.524443 -0.091998
3 C 6.0000 0 12.011 -1.214714 -0.081808 0.387149
4 C 6.0000 0 12.011 -2.872179 -2.194436 -0.541389
5 C 6.0000 0 12.011 -3.909799 -4.005955 0.902976
6 C 6.0000 0 12.011 1.454657 -0.192587 -0.846712
7 C 6.0000 0 12.011 2.928448 -2.451375 0.083594
8 C 6.0000 0 12.011 3.778640 -4.353648 -1.366018
9 C 6.0000 0 12.011 2.927658 2.222024 -0.374786
10 H 1.0000 0 1.008 3.137112 6.020786 0.867339
11 H 1.0000 0 1.008 -1.538890 6.527469 0.367240
12 H 1.0000 0 1.008 -1.173996 4.736427 3.159946
13 H 1.0000 0 1.008 -2.592651 2.818754 -2.168118
14 H 1.0000 0 1.008 -4.388120 2.534100 0.664303
15 H 1.0000 0 1.008 -0.957513 -0.299049 2.465896
16 H 1.0000 0 1.008 -3.246630 -2.196197 -2.600088
17 H 1.0000 0 1.008 -3.571363 -4.076948 2.958764
18 H 1.0000 0 1.008 -5.124163 -5.488179 0.091246
19 H 1.0000 0 1.008 1.204891 -0.414023 -2.930777
20 H 1.0000 0 1.008 3.316706 -2.474106 2.137684
21 H 1.0000 0 1.008 3.422135 -4.391281 -3.419688
22 H 1.0000 0 1.008 4.850088 -5.945323 -0.560486
23 H 1.0000 0 1.008 4.969028 2.142997 -0.789795
--------------------------------
INTERNAL COORDINATES (ANGSTROEM)
--------------------------------
C 0 0 0 0.000000000000 0.00000000 0.00000000
C 1 0 0 1.504802477848 0.00000000 0.00000000
C 2 1 0 1.532634450636 111.90418724 0.00000000
C 3 2 1 1.543475634523 111.64651015 45.36439064
C 4 3 2 1.503512490242 111.52894620 174.58241074
C 5 4 3 1.343364689507 125.66888455 242.72414959
C 4 3 2 1.557276927792 110.10669598 298.72635237
C 7 4 3 1.509746425327 111.20208859 166.84735625
C 8 7 4 1.343197588652 125.46080218 118.44223673
C 1 2 3 1.347810995719 123.16961682 346.27435271
H 1 2 3 1.103752911868 117.64859023 165.40117976
H 2 1 3 1.111861086223 109.69482320 237.17887283
H 2 1 3 1.115552295221 109.50785965 122.53259386
H 3 2 1 1.112813358090 109.58467674 285.01106476
H 3 2 1 1.109112224542 110.75926500 167.73009417
H 4 3 2 1.114358763541 107.78070740 55.59944731
H 5 4 3 1.107290859197 115.24898096 62.21724539
H 6 5 4 1.103158944900 121.26693554 359.04365756
H 6 5 4 1.101219638456 121.65820280 179.37174546
H 7 4 3 1.116895375338 108.09593941 284.57918491
H 8 7 4 1.106290200292 115.14636574 298.04294145
H 9 8 7 1.103188593712 121.25470407 359.48378835
H 9 8 7 1.101185902399 121.64248630 179.81559366
H 10 1 2 1.103137419534 119.73132286 178.22167422
---------------------------
INTERNAL COORDINATES (A.U.)
---------------------------
C 0 0 0 0.000000000000 0.00000000 0.00000000
C 1 0 0 2.843664568778 0.00000000 0.00000000
C 2 1 0 2.896259375114 111.90418724 0.00000000
C 3 2 1 2.916746243630 111.64651015 45.36439064
C 4 3 2 2.841226845487 111.52894620 174.58241074
C 5 4 3 2.538591361148 125.66888455 242.72414959
C 4 3 2 2.942826908200 110.10669598 298.72635237
C 7 4 3 2.853007275534 111.20208859 166.84735625
C 8 7 4 2.538275586295 125.46080218 118.44223673
C 1 2 3 2.546993662196 123.16961682 346.27435271
H 1 2 3 2.085790722950 117.64859023 165.40117976
H 2 1 3 2.101112951925 109.69482320 237.17887283
H 2 1 3 2.108088326035 109.50785965 122.53259386
H 3 2 1 2.102912484959 109.58467674 285.01106476
H 3 2 1 2.095918356169 110.75926500 167.73009417
H 4 3 2 2.105832878027 107.78070740 55.59944731
H 5 4 3 2.092476474477 115.24898096 62.21724539
H 6 5 4 2.084668288047 121.26693554 359.04365756
H 6 5 4 2.081003529977 121.65820280 179.37174546
H 7 4 3 2.110626379632 108.09593941 284.57918491
H 8 7 4 2.090585503193 115.14636574 298.04294145
H 9 8 7 2.084724316181 121.25470407 359.48378835
H 9 8 7 2.080939778068 121.64248630 179.81559366
H 10 1 2 2.084627610999 119.73132286 178.22167422
************************************************************
* 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 ... 4838
Total number of primitive shell pairs ... 18317
Primitive shell pairs kept ... 12116
la=0 lb=0: 1599 shell pairs
la=1 lb=0: 1811 shell pairs
la=1 lb=1: 541 shell pairs
la=2 lb=0: 528 shell pairs
la=2 lb=1: 309 shell pairs
la=2 lb=2: 50 shell pairs
Checking whether 4 symmetric matrices of dimension 210 fit in memory
:Max Core in MB = 4096.00
MB in use = 9.79
MB left = 4086.21
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= 506.493490435047 Eh
Diagonalization of the overlap matrix:
Smallest eigenvalue ... 6.297e-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 ... 104593
Total number of batches ... 1648
Average number of points per batch ... 63
Average number of grid points per atom ... 4358
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: 27.8 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: 12.7 MB
************************************************************
* Program running with 10 parallel MPI-processes *
* working on a common directory *
************************************************************
----------------------------------------D-I-I-S--------------------------------------------
Iteration Energy (Eh) Delta-E RMSDP MaxDP DIISErr Damp Time(sec)
-------------------------------------------------------------------------------------------
*** Starting incremental Fock matrix formation ***
*** Initializing SOSCF ***
---------------------------------------S-O-S-C-F--------------------------------------
Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec)
--------------------------------------------------------------------------------------
1 -388.6162463607780637 0.00e+00 2.68e-04 2.79e-03 3.82e-04 0.2
*** Restarting incremental Fock matrix formation ***
2 -388.6163021319664495 -5.58e-05 1.48e-04 1.06e-03 3.75e-04 0.1
3 -388.6163085542735871 -6.42e-06 2.23e-05 1.89e-04 3.05e-05 0.1
4 -388.6163085143825811 3.99e-08 1.06e-05 1.43e-04 7.77e-05 0.1
5 -388.6163085885409600 -7.42e-08 1.14e-05 1.10e-04 1.93e-05 0.1
6 -388.6163085840703388 4.47e-09 5.12e-06 4.72e-05 1.39e-05 0.1
**** Energy Check signals convergence ****
*****************************************************
* SUCCESS *
* SCF CONVERGED AFTER 6 CYCLES *
*****************************************************
**** ENERGY FILE WAS UPDATED (orca.en.tmp) ****
----------------
TOTAL SCF ENERGY
----------------
Total Energy : -388.61630859263448 Eh -10574.78737 eV
Components:
Nuclear Repulsion : 506.49349043504719 Eh 13782.38856 eV
Electronic Energy : -895.10979902768167 Eh -24357.17593 eV
One Electron Energy: -1527.21448508593244 Eh -41557.61889 eV
Two Electron Energy: 632.10468605825076 Eh 17200.44296 eV
Virial components:
Potential Energy : -772.47355310907221 Eh -21020.07402 eV
Kinetic Energy : 383.85724451643773 Eh 10445.28665 eV
Virial Ratio : 2.01239800510263
DFT components:
N(Alpha) : 37.000069161371 electrons
N(Beta) : 37.000069161371 electrons
N(Total) : 74.000138322743 electrons
E(X) : -56.308603264134 Eh
E(C) : -2.426870285740 Eh
E(XC) : -58.735473549874 Eh
---------------
SCF CONVERGENCE
---------------
Last Energy change ... -4.4706e-09 Tolerance : 1.0000e-08
Last MAX-Density change ... 4.7241e-05 Tolerance : 1.0000e-07
Last RMS-Density change ... 5.1243e-06 Tolerance : 5.0000e-09
Last DIIS Error ... 2.6740e-03 Tolerance : 5.0000e-07
Last Orbital Gradient ... 1.3940e-05 Tolerance : 1.0000e-05
Last Orbital Rotation ... 3.0145e-05 Tolerance : 1.0000e-05
Total SCF time: 0 days 0 hours 0 min 1 sec
Finished LeanSCF after 1.3 sec
Maximum memory used throughout the entire LEANSCF-calculation: 14.0 MB
-------------------------------------------------------------------------------
DFT DISPERSION CORRECTION
DFTD4 V3.4.0
-------------------------------------------------------------------------------
------------------------- ----------------
Dispersion correction -0.024749469
------------------------- ----------------
------------------------- --------------------
FINAL SINGLE POINT ENERGY -388.641058061337
------------------------- --------------------
************************************************************
* 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 : 0.000232399 0.000498184 0.000071017
2 C : -0.000140251 0.000465226 0.000149144
3 C : -0.000357868 0.000323392 -0.000040676
4 C : -0.000222007 -0.000009107 0.000058897
5 C : -0.000521739 -0.000295731 -0.000078022
6 C : -0.000485479 -0.000427528 0.000148667
7 C : 0.000232316 -0.000036733 -0.000144109
8 C : 0.000491874 -0.000342446 0.000028104
9 C : 0.000441170 -0.000458408 -0.000154954
10 C : 0.000431515 0.000299365 -0.000057149
11 H : 0.000074940 0.000105361 0.000020242
12 H : -0.000037645 0.000113166 0.000015327
13 H : -0.000034561 0.000117078 0.000074052
14 H : -0.000102126 0.000091042 -0.000052371
15 H : -0.000123838 0.000090271 0.000015914
16 H : -0.000067447 -0.000029559 0.000063032
17 H : -0.000134327 -0.000084571 -0.000067208
18 H : -0.000097191 -0.000103002 0.000061009
19 H : -0.000066279 -0.000073462 0.000009896
20 H : 0.000072471 -0.000029911 -0.000091283
21 H : 0.000130323 -0.000105484 0.000063956
22 H : 0.000087702 -0.000107513 -0.000062311
23 H : 0.000059763 -0.000079906 -0.000009219
24 H : 0.000136285 0.000080277 -0.000021958
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 ... 0.0017545136
RMS gradient ... 0.0002067714
MAX gradient ... 0.0005217388
------------------
CARTESIAN GRADIENT
------------------
1 C : 0.000072604 0.000007086 -0.000019992
2 C : -0.000078553 0.000310983 0.000117251
3 C : -0.000352851 0.000301798 0.000095303
4 C : 0.000039894 -0.000403689 0.000007993
5 C : 0.000091008 -0.000013505 -0.000136102
6 C : -0.000123845 -0.000029412 0.000204462
7 C : -0.000174089 0.000019347 -0.000109972
8 C : 0.000011123 0.000022374 0.000119089
9 C : 0.000115026 -0.000158700 -0.000095330
10 C : 0.000153832 0.000069141 -0.000073770
11 H : 0.000033522 0.000052162 0.000012709
12 H : 0.000135218 -0.000017447 -0.000022016
13 H : -0.000049345 -0.000097600 -0.000020573
14 H : 0.000029301 -0.000077242 -0.000008072
15 H : 0.000004912 -0.000063301 -0.000047932
16 H : 0.000019717 0.000030252 0.000022694
17 H : 0.000062990 -0.000014745 -0.000040989
18 H : 0.000035770 0.000012888 0.000019361
19 H : -0.000016886 0.000004819 -0.000065543
20 H : 0.000013889 0.000020360 -0.000001862
21 H : -0.000010554 -0.000046400 0.000005709
22 H : -0.000033822 0.000056811 -0.000011351
23 H : 0.000021365 -0.000002036 0.000043841
24 H : -0.000000225 0.000016055 0.000005090
Difference to translation invariance:
: -0.0000000000 -0.0000000000 0.0000000000
Difference to rotation invariance:
: 0.0000476309 -0.0000787250 0.0002247384
Norm of the Cartesian gradient ... 0.0008991511
RMS gradient ... 0.0001059660
MAX gradient ... 0.0004036893
-------
TIMINGS
-------
Total SCF gradient time .... 0.864 sec
Densities .... 0.001 sec ( 0.1%)
One electron gradient .... 0.049 sec ( 5.6%)
RI-J Coulomb gradient .... 0.201 sec ( 23.3%)
XC gradient .... 0.579 sec ( 67.0%)
Maximum memory used throughout the entire SCFGRAD-calculation: 32.4 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 .... 116
Current Energy .... -388.641058061 Eh
Current gradient norm .... 0.000899151 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 .... 0.999480390
Lowest eigenvalues of augmented Hessian:
-0.000006553 0.003201944 0.004720276 0.016629345 0.019782700
Length of the computed step .... 0.032249520
The final length of the internal step .... 0.032249520
Converting the step to Cartesian space:
Initial RMS(Int)= 0.0029942928
Transforming coordinates:
Iter 0: RMS(Cart)= 0.0080353297 RMS(Int)= 0.0029946933
done
Storing new coordinates .... done
The predicted energy change is .... -0.000003280
Previously predicted energy change .... -0.000004958
Actually observed energy change .... -0.000007037
Ratio of predicted to observed change .... 1.419458279
New trust radius .... 0.700000000
.--------------------.
----------------------|Geometry convergence|-------------------------
Item value Tolerance Converged
---------------------------------------------------------------------
Energy change -0.0000070370 0.0000050000 NO
RMS gradient 0.0000656571 0.0001000000 YES
MAX gradient 0.0003726918 0.0003000000 NO
RMS step 0.0029942928 0.0020000000 NO
MAX step 0.0142234742 0.0040000000 NO
-------------------------------------------------------------------------
........................................................
Max(Bonds) 0.0006 Max(Angles) 0.09
Max(Dihed) 0.81 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) 1.5048 0.000144 -0.0002 1.5046
2. B(C 2,C 1) 1.5326 0.000233 -0.0001 1.5325
3. B(C 3,C 2) 1.5435 0.000373 -0.0006 1.5429
4. B(C 4,C 3) 1.5035 0.000004 -0.0001 1.5034
5. B(C 5,C 4) 1.3434 0.000142 -0.0001 1.3433
6. B(C 6,C 3) 1.5573 0.000090 -0.0001 1.5572
7. B(C 7,C 6) 1.5097 0.000176 -0.0001 1.5096
8. B(C 8,C 7) 1.3432 0.000150 -0.0001 1.3431
9. B(C 9,C 6) 1.5174 0.000185 -0.0004 1.5171
10. B(C 9,C 0) 1.3478 0.000080 -0.0001 1.3478
11. B(H 10,C 0) 1.1038 0.000063 -0.0001 1.1037
12. B(H 11,C 1) 1.1119 -0.000051 0.0000 1.1119
13. B(H 12,C 1) 1.1156 -0.000017 0.0001 1.1156
14. B(H 13,C 2) 1.1128 -0.000005 0.0000 1.1128
15. B(H 14,C 2) 1.1091 -0.000023 0.0000 1.1091
16. B(H 15,C 3) 1.1144 0.000022 0.0001 1.1145
17. B(H 16,C 4) 1.1073 0.000028 0.0000 1.1073
18. B(H 17,C 5) 1.1032 0.000025 -0.0000 1.1031
19. B(H 18,C 5) 1.1012 0.000031 -0.0001 1.1012
20. B(H 19,C 6) 1.1169 -0.000002 0.0001 1.1170
21. B(H 20,C 7) 1.1063 0.000004 0.0000 1.1063
22. B(H 21,C 8) 1.1032 0.000017 -0.0000 1.1032
23. B(H 22,C 8) 1.1012 0.000030 -0.0000 1.1011
24. B(H 23,C 9) 1.1031 -0.000001 0.0000 1.1032
25. A(C 1,C 0,H 10) 117.65 -0.000014 0.01 117.66
26. A(C 9,C 0,H 10) 119.18 -0.000009 0.01 119.18
27. A(C 1,C 0,C 9) 123.17 0.000022 -0.01 123.16
28. A(C 2,C 1,H 12) 110.23 -0.000102 0.04 110.27
29. A(C 0,C 1,H 12) 109.51 0.000066 -0.05 109.46
30. A(H 11,C 1,H 12) 104.92 0.000058 -0.04 104.89
31. A(C 2,C 1,H 11) 110.35 0.000090 -0.02 110.32
32. A(C 0,C 1,H 11) 109.69 -0.000099 0.09 109.79
33. A(C 0,C 1,C 2) 111.90 -0.000010 -0.02 111.89
34. A(H 13,C 2,H 14) 106.56 0.000015 0.03 106.59
35. A(C 3,C 2,H 14) 109.54 -0.000046 0.04 109.58
36. A(C 1,C 2,H 14) 110.76 0.000073 -0.06 110.70
37. A(C 1,C 2,C 3) 111.65 -0.000017 0.02 111.66
38. A(C 1,C 2,H 13) 109.58 0.000048 -0.05 109.54
39. A(C 3,C 2,H 13) 108.59 -0.000074 0.02 108.62
40. A(C 6,C 3,H 15) 107.41 0.000010 -0.02 107.39
41. A(C 4,C 3,H 15) 108.49 0.000004 -0.04 108.45
42. A(C 4,C 3,C 6) 111.35 0.000005 0.02 111.38
43. A(C 2,C 3,C 4) 111.53 0.000048 -0.00 111.53
44. A(C 2,C 3,C 6) 110.11 -0.000041 0.02 110.12
45. A(C 2,C 3,H 15) 107.78 -0.000029 0.02 107.80
46. A(C 5,C 4,H 16) 119.08 0.000070 -0.01 119.07
47. A(C 3,C 4,H 16) 115.25 0.000012 -0.02 115.22
48. A(C 3,C 4,C 5) 125.67 -0.000082 0.04 125.71
49. A(C 4,C 5,H 18) 121.66 -0.000060 0.01 121.67
50. A(C 4,C 5,H 17) 121.27 -0.000002 -0.04 121.23
51. A(H 17,C 5,H 18) 117.07 0.000062 0.03 117.11
52. A(C 3,C 6,C 7) 111.20 0.000007 0.03 111.23
53. A(C 7,C 6,C 9) 110.34 -0.000030 0.03 110.37
54. A(C 3,C 6,C 9) 111.42 0.000032 -0.00 111.42
55. A(C 9,C 6,H 19) 108.16 -0.000037 0.04 108.20
56. A(C 7,C 6,H 19) 107.46 0.000019 -0.02 107.44
57. A(C 3,C 6,H 19) 108.10 0.000008 -0.08 108.02
58. A(C 8,C 7,H 20) 119.39 -0.000033 0.01 119.40
59. A(C 6,C 7,H 20) 115.15 0.000041 -0.02 115.13
60. A(C 6,C 7,C 8) 125.46 -0.000007 0.00 125.47
61. A(H 21,C 8,H 22) 117.10 0.000070 0.02 117.12
62. A(C 7,C 8,H 22) 121.64 -0.000005 -0.00 121.64
63. A(C 7,C 8,H 21) 121.25 -0.000065 -0.02 121.23
64. A(C 0,C 9,C 6) 124.26 0.000016 0.02 124.29
65. A(C 6,C 9,H 23) 116.00 0.000007 -0.02 115.98
66. A(C 0,C 9,H 23) 119.73 -0.000023 -0.00 119.73
67. D(H 11,C 1,C 0,C 9) -136.55 -0.000012 -0.14 -136.68
68. D(H 12,C 1,C 0,C 9) 108.81 -0.000064 -0.11 108.69
69. D(H 11,C 1,C 0,H 10) 42.58 -0.000035 -0.05 42.53
70. D(C 2,C 1,C 0,H 10) 165.40 0.000004 -0.04 165.37
71. D(C 2,C 1,C 0,C 9) -13.73 0.000026 -0.12 -13.84
72. D(C 3,C 2,C 1,H 11) 167.81 -0.000093 0.14 167.96
73. D(H 13,C 2,C 1,H 12) 162.89 0.000043 0.10 162.99
74. D(H 13,C 2,C 1,H 11) 47.46 -0.000020 0.14 47.60
75. D(H 13,C 2,C 1,C 0) -74.99 0.000049 0.05 -74.94
76. D(C 3,C 2,C 1,C 0) 45.36 -0.000023 0.06 45.42
77. D(C 3,C 2,C 1,H 12) -76.76 -0.000029 0.11 -76.65
78. D(C 6,C 3,C 2,C 1) -61.27 0.000019 0.02 -61.25
79. D(C 4,C 3,C 2,H 14) 51.52 -0.000042 0.02 51.54
80. D(C 4,C 3,C 2,H 13) -64.49 0.000006 -0.06 -64.54
81. D(C 6,C 3,C 2,H 14) 175.67 -0.000031 0.06 175.73
82. D(C 6,C 3,C 2,H 13) 59.66 0.000018 -0.01 59.65
83. D(C 4,C 3,C 2,C 1) 174.58 0.000007 -0.02 174.56
84. D(H 16,C 4,C 3,C 6) -61.22 0.000062 -0.70 -61.93
85. D(H 16,C 4,C 3,C 2) 62.22 0.000049 -0.66 61.55
86. D(C 5,C 4,C 3,H 15) 1.28 0.000058 -0.78 0.51
87. D(C 5,C 4,C 3,C 6) 119.29 0.000076 -0.81 118.47
88. D(C 5,C 4,C 3,C 2) -117.28 0.000063 -0.77 -118.05
89. D(H 18,C 5,C 4,H 16) -0.10 -0.000001 -0.01 -0.12
90. D(H 18,C 5,C 4,C 3) 179.37 -0.000016 0.10 179.47
91. D(H 17,C 5,C 4,H 16) 179.57 -0.000007 0.01 179.58
92. D(H 17,C 5,C 4,C 3) -0.96 -0.000022 0.13 -0.83
93. D(C 9,C 6,C 3,C 2) 43.29 -0.000009 -0.06 43.23
94. D(C 7,C 6,C 3,H 15) 49.74 0.000031 -0.03 49.72
95. D(C 7,C 6,C 3,C 4) -68.91 0.000017 0.02 -68.88
96. D(C 9,C 6,C 3,C 4) 167.53 0.000027 -0.03 167.51
97. D(C 7,C 6,C 3,C 2) 166.85 -0.000019 -0.01 166.84
98. D(C 9,C 6,C 3,H 15) -73.81 0.000041 -0.08 -73.89
99. D(H 20,C 7,C 6,C 9) 62.21 0.000043 -0.26 61.95
100. D(H 20,C 7,C 6,C 3) -61.96 0.000019 -0.30 -62.25
101. D(C 8,C 7,C 6,H 19) 0.33 -0.000000 -0.22 0.11
102. D(C 8,C 7,C 6,C 9) -117.39 0.000049 -0.27 -117.66
103. D(C 8,C 7,C 6,C 3) 118.44 0.000025 -0.31 118.13
104. D(H 22,C 8,C 7,H 20) 0.23 -0.000004 0.01 0.24
105. D(H 22,C 8,C 7,C 6) 179.82 -0.000010 0.02 179.83
106. D(H 21,C 8,C 7,H 20) 179.90 0.000002 0.00 179.90
107. D(H 21,C 8,C 7,C 6) -0.52 -0.000005 0.01 -0.50
108. D(H 23,C 9,C 6,C 7) 42.30 -0.000023 -0.03 42.27
109. D(H 23,C 9,C 6,C 3) 166.34 -0.000012 0.03 166.37
110. D(C 0,C 9,C 6,H 19) 105.95 0.000012 -0.07 105.89
111. D(C 0,C 9,C 6,C 7) -136.76 -0.000004 -0.05 -136.81
112. D(C 0,C 9,C 6,C 3) -12.72 0.000007 0.01 -12.71
113. D(H 23,C 9,C 0,H 10) -0.89 -0.000006 -0.00 -0.90
114. D(H 23,C 9,C 0,C 1) 178.22 -0.000029 0.08 178.30
115. D(C 6,C 9,C 0,H 10) 178.14 -0.000026 0.02 178.15
116. D(C 6,C 9,C 0,C 1) -2.75 -0.000048 0.10 -2.65
----------------------------------------------------------------------------
Geometry step timings:
Preparation and reading OPT file: 0.000 s ( 0.954 %)
Internal coordinates : 0.000 s ( 1.236 %)
B/P matrices and projection : 0.002 s (36.397 %)
Hessian update/contruction : 0.000 s ( 5.680 %)
Making the step : 0.001 s (15.196 %)
Converting the step to Cartesian: 0.000 s ( 1.539 %)
Storing new data : 0.000 s ( 0.455 %)
Checking convergence : 0.000 s ( 0.542 %)
Final printing : 0.002 s (37.958 %)
Total time : 0.005 s
Time for energy+gradient : 4.836 s
Time for complete geometry iter : 5.452 s
*************************************************************
* GEOMETRY OPTIMIZATION CYCLE 12 *
*************************************************************
---------------------------------
CARTESIAN COORDINATES (ANGSTROEM)
---------------------------------
C 1.007982 2.314968 0.278886
C -0.460355 2.470400 0.568155
C -1.287339 1.337755 -0.049803
C -0.643837 -0.041348 0.204279
C -1.521466 -1.158668 -0.287170
C -2.060093 -2.125398 0.474222
C 0.769408 -0.101249 -0.446796
C 1.548130 -1.296810 0.046272
C 1.993306 -2.306569 -0.719320
C 1.548915 1.176123 -0.197430
H 1.660482 3.187009 0.457623
H -0.815269 3.455773 0.194806
H -0.619809 2.507668 1.671698
H -1.370225 1.494121 -1.148469
H -2.321868 1.344537 0.350020
H -0.508859 -0.156774 1.304497
H -1.728223 -1.152742 -1.375016
H -1.872108 -2.169354 1.560337
H -2.702505 -2.909511 0.044077
H 0.637048 -0.219483 -1.549603
H 1.756750 -1.306112 1.132694
H 1.801134 -2.328704 -1.805394
H 2.559481 -3.149000 -0.292390
H 2.629319 1.133370 -0.416177
----------------------------
CARTESIAN COORDINATES (A.U.)
----------------------------
NO LB ZA FRAG MASS X Y Z
0 C 6.0000 0 12.011 1.904810 4.374656 0.527018
1 C 6.0000 0 12.011 -0.869945 4.668379 1.073658
2 C 6.0000 0 12.011 -2.432718 2.527990 -0.094114
3 C 6.0000 0 12.011 -1.216675 -0.078137 0.386031
4 C 6.0000 0 12.011 -2.875154 -2.189566 -0.542672
5 C 6.0000 0 12.011 -3.893012 -4.016420 0.896149
6 C 6.0000 0 12.011 1.453971 -0.191333 -0.844323
7 C 6.0000 0 12.011 2.925541 -2.450616 0.087442
8 C 6.0000 0 12.011 3.766803 -4.358784 -1.359318
9 C 6.0000 0 12.011 2.927025 2.222551 -0.373088
10 H 1.0000 0 1.008 3.137856 6.022575 0.864781
11 H 1.0000 0 1.008 -1.540634 6.530464 0.368130
12 H 1.0000 0 1.008 -1.171270 4.738807 3.159052
13 H 1.0000 0 1.008 -2.589349 2.823479 -2.170291
14 H 1.0000 0 1.008 -4.387695 2.540806 0.661442
15 H 1.0000 0 1.008 -0.961604 -0.296259 2.465142
16 H 1.0000 0 1.008 -3.265869 -2.178367 -2.598403
17 H 1.0000 0 1.008 -3.537771 -4.099485 2.948610
18 H 1.0000 0 1.008 -5.106994 -5.498180 0.083293
19 H 1.0000 0 1.008 1.203847 -0.414763 -2.928325
20 H 1.0000 0 1.008 3.319776 -2.468193 2.140481
21 H 1.0000 0 1.008 3.403650 -4.400613 -3.411700
22 H 1.0000 0 1.008 4.836719 -5.950748 -0.552538
23 H 1.0000 0 1.008 4.968693 2.141759 -0.786461
--------------------------------
INTERNAL COORDINATES (ANGSTROEM)
--------------------------------
C 0 0 0 0.000000000000 0.00000000 0.00000000
C 1 0 0 1.504609845536 0.00000000 0.00000000
C 2 1 0 1.532533650959 111.88463814 0.00000000
C 3 2 1 1.542912013068 111.66262553 45.42351733
C 4 3 2 1.503382520705 111.53035764 174.56000738
C 5 4 3 1.343280387967 125.70823482 241.95138466
C 4 3 2 1.557160286593 110.12401577 298.74969153
C 7 4 3 1.509599078560 111.22740176 166.83763004
C 8 7 4 1.343104028447 125.46544325 118.13447196
C 1 2 3 1.347758628454 123.15580187 346.15619869
H 1 2 3 1.103701695270 117.65746078 165.36417337
H 2 1 3 1.111896051844 109.78521630 237.16073225
H 2 1 3 1.115626254891 109.45743617 122.53714304
H 3 2 1 1.112828198462 109.53841186 285.06288526
H 3 2 1 1.109123817651 110.69846863 167.80432905
H 4 3 2 1.114460312962 107.79788981 55.61731312
H 5 4 3 1.107335775800 115.22433836 61.55460724
H 6 5 4 1.103140038858 121.22589762 359.17052729
H 6 5 4 1.101158990393 121.66714203 179.47358618
H 7 4 3 1.116996351710 108.01901977 284.51704029
H 8 7 4 1.106309393282 115.13068848 297.74684840
H 9 8 7 1.103166385178 121.23375038 359.49695724
H 9 8 7 1.101141498848 121.64087935 179.83422254
H 10 1 2 1.103155563474 119.72955381 178.29970574
---------------------------
INTERNAL COORDINATES (A.U.)
---------------------------
C 0 0 0 0.000000000000 0.00000000 0.00000000
C 1 0 0 2.843300546465 0.00000000 0.00000000
C 2 1 0 2.896068891331 111.88463814 0.00000000
C 3 2 1 2.915681153436 111.66262553 45.42351733
C 4 3 2 2.840981238656 111.53035764 174.56000738
C 5 4 3 2.538432054325 125.70823482 241.95138466
C 4 3 2 2.942606488279 110.12401577 298.74969153
C 7 4 3 2.852728830498 111.22740176 166.83763004
C 8 7 4 2.538098783131 125.46544325 118.13447196
C 1 2 3 2.546894702407 123.15580187 346.15619869
H 1 2 3 2.085693937606 117.65746078 165.36417337
H 2 1 3 2.101179027373 109.78521630 237.16073225
H 2 1 3 2.108228089557 109.45743617 122.53714304
H 3 2 1 2.102940529199 109.53841186 285.06288526
H 3 2 1 2.095940263970 110.69846863 167.80432905
H 4 3 2 2.106024778622 107.79788981 55.61731312
H 5 4 3 2.092561354555 115.22433836 61.55460724
H 6 5 4 2.084632560805 121.22589762 359.17052729
H 6 5 4 2.080888921748 121.66714203 179.47358618
H 7 4 3 2.110817197320 108.01901977 284.51704029
H 8 7 4 2.090621772688 115.13068848 297.74684840
H 9 8 7 2.084682348134 121.23375038 359.49695724
H 9 8 7 2.080855867518 121.64087935 179.83422254
H 10 1 2 2.084661898078 119.72955381 178.29970574
************************************************************
* 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 ... 4838
Total number of primitive shell pairs ... 18317
Primitive shell pairs kept ... 12117
la=0 lb=0: 1599 shell pairs
la=1 lb=0: 1811 shell pairs
la=1 lb=1: 541 shell pairs
la=2 lb=0: 528 shell pairs
la=2 lb=1: 309 shell pairs
la=2 lb=2: 50 shell pairs
Checking whether 4 symmetric matrices of dimension 210 fit in memory
:Max Core in MB = 4096.00
MB in use = 9.80
MB left = 4086.20
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= 506.575669860744 Eh
Diagonalization of the overlap matrix:
Smallest eigenvalue ... 6.298e-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 ... 104589
Total number of batches ... 1648
Average number of points per batch ... 63
Average number of grid points per atom ... 4358
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: 27.8 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: 12.7 MB
************************************************************
* Program running with 10 parallel MPI-processes *
* working on a common directory *
************************************************************
----------------------------------------D-I-I-S--------------------------------------------
Iteration Energy (Eh) Delta-E RMSDP MaxDP DIISErr Damp Time(sec)
-------------------------------------------------------------------------------------------
*** Starting incremental Fock matrix formation ***
*** Initializing SOSCF ***
---------------------------------------S-O-S-C-F--------------------------------------
Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec)
--------------------------------------------------------------------------------------
1 -388.6162187889490269 0.00e+00 3.05e-04 3.35e-03 4.58e-04 0.2
*** Restarting incremental Fock matrix formation ***
2 -388.6162950083321448 -7.62e-05 1.70e-04 1.24e-03 4.52e-04 0.1
3 -388.6163039261888343 -8.92e-06 2.58e-05 2.15e-04 3.66e-05 0.1
4 -388.6163039007362840 2.55e-08 1.30e-05 1.48e-04 6.37e-05 0.1
5 -388.6163039804786195 -7.97e-08 1.23e-05 1.19e-04 2.47e-05 0.1
6 -388.6163039689292873 1.15e-08 5.97e-06 5.24e-05 1.75e-05 0.1
7 -388.6163039876137191 -1.87e-08 4.78e-06 5.35e-05 4.53e-06 0.1
8 -388.6163039891700919 -1.56e-09 2.34e-06 2.20e-05 6.05e-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 : -388.61630399101170 Eh -10574.78724 eV
Components:
Nuclear Repulsion : 506.57566986074391 Eh 13784.62477 eV
Electronic Energy : -895.19197385175562 Eh -24359.41202 eV
One Electron Energy: -1527.37824243186606 Eh -41562.07495 eV
Two Electron Energy: 632.18626858011044 Eh 17202.66293 eV
Virial components:
Potential Energy : -772.47638129262168 Eh -21020.15098 eV
Kinetic Energy : 383.86007730161003 Eh 10445.36374 eV
Virial Ratio : 2.01239052188713
DFT components:
N(Alpha) : 37.000068159761 electrons
N(Beta) : 37.000068159761 electrons
N(Total) : 74.000136319523 electrons
E(X) : -56.309247142905 Eh
E(C) : -2.426937820361 Eh
E(XC) : -58.736184963266 Eh
---------------
SCF CONVERGENCE
---------------
Last Energy change ... 1.5564e-09 Tolerance : 1.0000e-08
Last MAX-Density change ... 2.2012e-05 Tolerance : 1.0000e-07
Last RMS-Density change ... 2.3418e-06 Tolerance : 5.0000e-09
Last DIIS Error ... 2.9528e-03 Tolerance : 5.0000e-07
Last Orbital Gradient ... 6.0523e-06 Tolerance : 1.0000e-05
Last Orbital Rotation ... 1.3510e-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: 14.1 MB
-------------------------------------------------------------------------------
DFT DISPERSION CORRECTION
DFTD4 V3.4.0
-------------------------------------------------------------------------------
------------------------- ----------------
Dispersion correction -0.024758411
------------------------- ----------------
------------------------- --------------------
FINAL SINGLE POINT ENERGY -388.641062402440
------------------------- --------------------
************************************************************
* 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 : 0.000232582 0.000498053 0.000070726
2 C : -0.000140194 0.000465167 0.000149096
3 C : -0.000358129 0.000323314 -0.000040830
4 C : -0.000222564 -0.000008334 0.000058833
5 C : -0.000522740 -0.000294794 -0.000078064
6 C : -0.000486848 -0.000428551 0.000148821
7 C : 0.000232762 -0.000036187 -0.000143939
8 C : 0.000492750 -0.000341967 0.000028316
9 C : 0.000442422 -0.000459084 -0.000155127
10 C : 0.000431930 0.000299131 -0.000057101
11 H : 0.000074990 0.000105350 0.000020172
12 H : -0.000037661 0.000113161 0.000015320
13 H : -0.000034520 0.000117082 0.000074020
14 H : -0.000102009 0.000090986 -0.000052289
15 H : -0.000123937 0.000090130 0.000015966
16 H : -0.000067734 -0.000029347 0.000063009
17 H : -0.000134332 -0.000084138 -0.000067166
18 H : -0.000097746 -0.000103380 0.000061221
19 H : -0.000066451 -0.000073726 0.000009796
20 H : 0.000072604 -0.000029845 -0.000091231
21 H : 0.000130508 -0.000105244 0.000064054
22 H : 0.000087975 -0.000107781 -0.000062459
23 H : 0.000059936 -0.000080095 -0.000009183
24 H : 0.000136408 0.000080099 -0.000021961
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 ... 0.0017562171
RMS gradient ... 0.0002069722
MAX gradient ... 0.0005227395
------------------
CARTESIAN GRADIENT
------------------
1 C : 0.000047550 -0.000057223 -0.000049115
2 C : -0.000031103 0.000239424 0.000034581
3 C : -0.000273164 0.000051414 0.000013437
4 C : 0.000118410 -0.000211676 -0.000394515
5 C : 0.000055720 0.000017618 0.000137545
6 C : -0.000132066 -0.000115477 0.000089136
7 C : 0.000010593 0.000159636 0.000180380
8 C : 0.000005127 -0.000054182 -0.000033935
9 C : 0.000111522 -0.000145387 -0.000055056
10 C : -0.000023218 0.000012530 0.000014984
11 H : 0.000003162 0.000037030 0.000011229
12 H : 0.000018021 -0.000015238 0.000021178
13 H : 0.000014208 -0.000037918 0.000013038
14 H : 0.000075964 -0.000031841 -0.000010626
15 H : 0.000033533 0.000014053 0.000018860
16 H : 0.000000962 -0.000010813 0.000053452
17 H : 0.000043757 0.000006982 -0.000035906
18 H : 0.000058797 0.000073371 0.000005045
19 H : 0.000003453 0.000023592 -0.000068146
20 H : -0.000089172 -0.000034526 -0.000017721
21 H : -0.000010356 -0.000016312 0.000008695
22 H : -0.000050139 0.000085709 0.000001849
23 H : 0.000007741 0.000024333 0.000051141
24 H : 0.000000697 -0.000015098 0.000010467
Difference to translation invariance:
: 0.0000000000 0.0000000000 0.0000000000
Difference to rotation invariance:
: 0.0000605091 -0.0000798231 0.0002219311
Norm of the Cartesian gradient ... 0.0007594432
RMS gradient ... 0.0000895012
MAX gradient ... 0.0003945153
-------
TIMINGS
-------
Total SCF gradient time .... 0.805 sec
Densities .... 0.001 sec ( 0.1%)
One electron gradient .... 0.046 sec ( 5.7%)
RI-J Coulomb gradient .... 0.189 sec ( 23.5%)
XC gradient .... 0.536 sec ( 66.6%)
Maximum memory used throughout the entire SCFGRAD-calculation: 32.4 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 .... 116
Current Energy .... -388.641062402 Eh
Current gradient norm .... 0.000759443 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 .... 0.999735117
Lowest eigenvalues of augmented Hessian:
-0.000002790 0.002815116 0.003757545 0.016578263 0.018472274
Length of the computed step .... 0.023021221
The final length of the internal step .... 0.023021221
Converting the step to Cartesian space:
Initial RMS(Int)= 0.0021374667
Transforming coordinates:
Iter 0: RMS(Cart)= 0.0062769102 RMS(Int)= 0.0021376666
done
Storing new coordinates .... done
The predicted energy change is .... -0.000001396
Previously predicted energy change .... -0.000003280
Actually observed energy change .... -0.000004341
Ratio of predicted to observed change .... 1.323550762
New trust radius .... 0.700000000
.--------------------.
----------------------|Geometry convergence|-------------------------
Item value Tolerance Converged
---------------------------------------------------------------------
Energy change -0.0000043411 0.0000050000 YES
RMS gradient 0.0000428015 0.0001000000 YES
MAX gradient 0.0001878023 0.0003000000 YES
RMS step 0.0021374667 0.0020000000 NO
MAX step 0.0097064911 0.0040000000 NO
-------------------------------------------------------------------------
........................................................
Max(Bonds) 0.0005 Max(Angles) 0.04
Max(Dihed) 0.56 Max(Improp) 0.00
---------------------------------------------------------------------
The optimization has not yet converged - more geometry cycles are needed
---------------------------------------------------------------------------
Redundant Internal Coordinates
(Angstroem and degrees)
Definition Value dE/dq Step New-Value
----------------------------------------------------------------------------
1. B(C 1,C 0) 1.5046 0.000048 -0.0002 1.5044
2. B(C 2,C 1) 1.5325 0.000155 -0.0003 1.5323
3. B(C 3,C 2) 1.5429 0.000188 -0.0005 1.5424
4. B(C 4,C 3) 1.5034 -0.000067 0.0000 1.5034
5. B(C 5,C 4) 1.3433 0.000057 -0.0001 1.3432
6. B(C 6,C 3) 1.5572 -0.000082 0.0001 1.5573
7. B(C 7,C 6) 1.5096 0.000109 -0.0002 1.5094
8. B(C 8,C 7) 1.3431 0.000053 -0.0001 1.3430
9. B(C 9,C 6) 1.5171 0.000012 -0.0001 1.5169
10. B(C 9,C 0) 1.3478 0.000006 -0.0000 1.3477
11. B(H 10,C 0) 1.1037 0.000033 -0.0001 1.1036
12. B(H 11,C 1) 1.1119 -0.000026 0.0000 1.1119
13. B(H 12,C 1) 1.1156 0.000009 0.0000 1.1156
14. B(H 13,C 2) 1.1128 0.000000 0.0000 1.1128
15. B(H 14,C 2) 1.1091 -0.000025 0.0000 1.1092
16. B(H 15,C 3) 1.1145 0.000054 -0.0000 1.1144
17. B(H 16,C 4) 1.1073 0.000026 -0.0000 1.1073
18. B(H 17,C 5) 1.1031 0.000013 -0.0000 1.1031
19. B(H 18,C 5) 1.1012 0.000007 -0.0000 1.1011
20. B(H 19,C 6) 1.1170 0.000032 -0.0000 1.1170
21. B(H 20,C 7) 1.1063 0.000006 -0.0000 1.1063
22. B(H 21,C 8) 1.1032 0.000006 -0.0000 1.1032
23. B(H 22,C 8) 1.1011 0.000005 -0.0000 1.1011
24. B(H 23,C 9) 1.1032 0.000000 0.0000 1.1032
25. A(C 1,C 0,H 10) 117.66 -0.000025 0.01 117.67
26. A(C 9,C 0,H 10) 119.18 0.000012 0.00 119.18
27. A(C 1,C 0,C 9) 123.16 0.000013 -0.01 123.14
28. A(C 2,C 1,H 12) 110.27 -0.000002 0.03 110.30
29. A(C 0,C 1,H 12) 109.46 0.000002 -0.01 109.44
30. A(H 11,C 1,H 12) 104.89 0.000011 -0.03 104.86
31. A(C 2,C 1,H 11) 110.32 0.000034 -0.02 110.30
32. A(C 0,C 1,H 11) 109.79 0.000017 0.04 109.83
33. A(C 0,C 1,C 2) 111.88 -0.000057 -0.01 111.88
34. A(H 13,C 2,H 14) 106.59 0.000040 -0.00 106.59
35. A(C 3,C 2,H 14) 109.58 0.000014 0.01 109.59
36. A(C 1,C 2,H 14) 110.70 -0.000027 -0.02 110.67
37. A(C 1,C 2,C 3) 111.66 0.000010 0.01 111.67
38. A(C 1,C 2,H 13) 109.54 0.000008 -0.02 109.52
39. A(C 3,C 2,H 13) 108.62 -0.000044 0.03 108.65
40. A(C 6,C 3,H 15) 107.39 -0.000001 -0.00 107.39
41. A(C 4,C 3,H 15) 108.45 -0.000041 -0.00 108.44
42. A(C 4,C 3,C 6) 111.38 0.000048 -0.02 111.36
43. A(C 2,C 3,C 4) 111.53 0.000014 -0.01 111.52
44. A(C 2,C 3,C 6) 110.12 -0.000003 0.01 110.14
45. A(C 2,C 3,H 15) 107.80 -0.000021 0.02 107.82
46. A(C 5,C 4,H 16) 119.07 0.000029 -0.01 119.05
47. A(C 3,C 4,H 16) 115.22 -0.000041 -0.00 115.22
48. A(C 3,C 4,C 5) 125.71 0.000012 0.02 125.73
49. A(C 4,C 5,H 18) 121.67 -0.000033 0.01 121.68
50. A(C 4,C 5,H 17) 121.23 -0.000082 0.00 121.23
51. A(H 17,C 5,H 18) 117.11 0.000114 -0.01 117.09
52. A(C 3,C 6,C 7) 111.23 0.000041 -0.01 111.22
53. A(C 7,C 6,C 9) 110.37 -0.000008 -0.00 110.37
54. A(C 3,C 6,C 9) 111.42 0.000013 0.00 111.42
55. A(C 9,C 6,H 19) 108.20 0.000046 0.01 108.21
56. A(C 7,C 6,H 19) 107.44 -0.000020 0.00 107.45
57. A(C 3,C 6,H 19) 108.02 -0.000074 -0.00 108.02
58. A(C 8,C 7,H 20) 119.40 -0.000010 0.01 119.41
59. A(C 6,C 7,H 20) 115.13 0.000009 -0.01 115.12
60. A(C 6,C 7,C 8) 125.47 0.000001 0.00 125.47
61. A(H 21,C 8,H 22) 117.12 0.000107 -0.02 117.11
62. A(C 7,C 8,H 22) 121.64 -0.000008 0.00 121.64
63. A(C 7,C 8,H 21) 121.23 -0.000099 0.01 121.25
64. A(C 0,C 9,C 6) 124.29 0.000051 0.01 124.30
65. A(C 6,C 9,H 23) 115.98 -0.000040 -0.01 115.97
66. A(C 0,C 9,H 23) 119.73 -0.000011 -0.00 119.73
67. D(H 11,C 1,C 0,C 9) -136.68 -0.000008 -0.07 -136.75
68. D(H 12,C 1,C 0,C 9) 108.69 -0.000032 -0.05 108.65
69. D(H 11,C 1,C 0,H 10) 42.52 -0.000015 -0.04 42.48
70. D(C 2,C 1,C 0,H 10) 165.36 0.000001 -0.05 165.32
71. D(C 2,C 1,C 0,C 9) -13.84 0.000008 -0.07 -13.91
72. D(C 3,C 2,C 1,H 11) 167.96 -0.000028 0.09 168.04
73. D(H 13,C 2,C 1,H 12) 162.99 0.000046 0.03 163.01
74. D(H 13,C 2,C 1,H 11) 47.60 0.000015 0.06 47.65
75. D(H 13,C 2,C 1,C 0) -74.94 0.000009 0.02 -74.92
76. D(C 3,C 2,C 1,C 0) 45.42 -0.000034 0.05 45.48
77. D(C 3,C 2,C 1,H 12) -76.65 0.000004 0.06 -76.59
78. D(C 6,C 3,C 2,C 1) -61.25 0.000024 0.02 -61.23
79. D(C 4,C 3,C 2,H 14) 51.54 -0.000028 0.06 51.60
80. D(C 4,C 3,C 2,H 13) -64.54 -0.000059 0.04 -64.50
81. D(C 6,C 3,C 2,H 14) 175.73 0.000041 0.04 175.77
82. D(C 6,C 3,C 2,H 13) 59.65 0.000011 0.02 59.67
83. D(C 4,C 3,C 2,C 1) 174.56 -0.000046 0.04 174.60
84. D(H 16,C 4,C 3,C 6) -61.93 0.000014 -0.49 -62.41
85. D(H 16,C 4,C 3,C 2) 61.55 0.000056 -0.49 61.06
86. D(C 5,C 4,C 3,H 15) 0.51 0.000021 -0.53 -0.03
87. D(C 5,C 4,C 3,C 6) 118.47 0.000022 -0.55 117.92
88. D(C 5,C 4,C 3,C 2) -118.05 0.000064 -0.56 -118.60
89. D(H 18,C 5,C 4,H 16) -0.12 0.000002 -0.01 -0.12
90. D(H 18,C 5,C 4,C 3) 179.47 -0.000007 0.06 179.53
91. D(H 17,C 5,C 4,H 16) 179.58 0.000002 0.00 179.58
92. D(H 17,C 5,C 4,C 3) -0.83 -0.000007 0.07 -0.76
93. D(C 9,C 6,C 3,C 2) 43.23 -0.000033 -0.07 43.16
94. D(C 7,C 6,C 3,H 15) 49.72 0.000023 -0.11 49.61
95. D(C 7,C 6,C 3,C 4) -68.89 0.000046 -0.09 -68.97
96. D(C 9,C 6,C 3,C 4) 167.50 0.000017 -0.08 167.42
97. D(C 7,C 6,C 3,C 2) 166.84 -0.000005 -0.07 166.76
98. D(C 9,C 6,C 3,H 15) -73.89 -0.000006 -0.10 -73.99
99. D(H 20,C 7,C 6,C 9) 61.95 0.000031 -0.21 61.75
100. D(H 20,C 7,C 6,C 3) -62.25 -0.000010 -0.20 -62.45
101. D(C 8,C 7,C 6,H 19) 0.11 0.000065 -0.21 -0.11
102. D(C 8,C 7,C 6,C 9) -117.66 0.000026 -0.23 -117.89
103. D(C 8,C 7,C 6,C 3) 118.13 -0.000014 -0.22 117.91
104. D(H 22,C 8,C 7,H 20) 0.24 -0.000009 0.01 0.24
105. D(H 22,C 8,C 7,C 6) 179.83 -0.000004 0.03 179.86
106. D(H 21,C 8,C 7,H 20) 179.90 -0.000006 -0.00 179.90
107. D(H 21,C 8,C 7,C 6) -0.50 -0.000001 0.02 -0.49
108. D(H 23,C 9,C 6,C 7) 42.27 -0.000048 0.07 42.34
109. D(H 23,C 9,C 6,C 3) 166.37 0.000008 0.06 166.43
110. D(C 0,C 9,C 6,H 19) 105.89 -0.000041 0.06 105.94
111. D(C 0,C 9,C 6,C 7) -136.81 -0.000042 0.06 -136.75
112. D(C 0,C 9,C 6,C 3) -12.72 0.000014 0.05 -12.67
113. D(H 23,C 9,C 0,H 10) -0.90 -0.000003 -0.00 -0.90
114. D(H 23,C 9,C 0,C 1) 178.30 -0.000010 0.02 178.32
115. D(C 6,C 9,C 0,H 10) 178.15 -0.000009 0.01 178.16
116. D(C 6,C 9,C 0,C 1) -2.65 -0.000016 0.03 -2.62
----------------------------------------------------------------------------
Geometry step timings:
Preparation and reading OPT file: 0.000 s ( 0.506 %)
Internal coordinates : 0.000 s ( 0.527 %)
B/P matrices and projection : 0.001 s (18.186 %)
Hessian update/contruction : 0.000 s ( 5.286 %)
Making the step : 0.001 s (14.338 %)
Converting the step to Cartesian: 0.000 s ( 1.296 %)
Storing new data : 0.000 s ( 0.446 %)
Checking convergence : 0.000 s ( 0.446 %)
Final printing : 0.003 s (58.931 %)
Total time : 0.005 s
Time for energy+gradient : 4.982 s
Time for complete geometry iter : 5.634 s
*************************************************************
* GEOMETRY OPTIMIZATION CYCLE 13 *
*************************************************************
---------------------------------
CARTESIAN COORDINATES (ANGSTROEM)
---------------------------------
C 1.008199 2.315763 0.277905
C -0.459763 2.471180 0.568250
C -1.287079 1.339093 -0.049649
C -0.644571 -0.039929 0.204186
C -1.522598 -1.156552 -0.288262
C -2.053805 -2.129430 0.470368
C 0.768969 -0.100721 -0.446480
C 1.547064 -1.295836 0.048126
C 1.988659 -2.308611 -0.715418
C 1.548626 1.176568 -0.198096
H 1.660927 3.187728 0.455795
H -0.815587 3.456644 0.195862
H -0.618101 2.508270 1.671984
H -1.370144 1.496145 -1.148213
H -2.321552 1.346713 0.350440
H -0.510020 -0.156215 1.304331
H -1.735631 -1.145098 -1.374842
H -1.859614 -2.179163 1.555121
H -2.696229 -2.913083 0.039480
H 0.636878 -0.220162 -1.549182
H 1.758183 -1.302102 1.134087
H 1.793987 -2.333932 -1.800962
H 2.554303 -3.150789 -0.287330
H 2.628898 1.133521 -0.417503
----------------------------
CARTESIAN COORDINATES (A.U.)
----------------------------
NO LB ZA FRAG MASS X Y Z
0 C 6.0000 0 12.011 1.905219 4.376159 0.525165
1 C 6.0000 0 12.011 -0.868826 4.669853 1.073838
2 C 6.0000 0 12.011 -2.432227 2.530519 -0.093823
3 C 6.0000 0 12.011 -1.218063 -0.075454 0.385856
4 C 6.0000 0 12.011 -2.877293 -2.185567 -0.544736
5 C 6.0000 0 12.011 -3.881129 -4.024040 0.888868
6 C 6.0000 0 12.011 1.453141 -0.190334 -0.843725
7 C 6.0000 0 12.011 2.923528 -2.448775 0.090945
8 C 6.0000 0 12.011 3.758020 -4.362643 -1.351944
9 C 6.0000 0 12.011 2.926478 2.223392 -0.374347
10 H 1.0000 0 1.008 3.138698 6.023932 0.861327
11 H 1.0000 0 1.008 -1.541235 6.532110 0.370125
12 H 1.0000 0 1.008 -1.168041 4.739943 3.159592
13 H 1.0000 0 1.008 -2.589197 2.827304 -2.169807
14 H 1.0000 0 1.008 -4.387097 2.544920 0.662236
15 H 1.0000 0 1.008 -0.963799 -0.295204 2.464829
16 H 1.0000 0 1.008 -3.279868 -2.163921 -2.598075
17 H 1.0000 0 1.008 -3.514162 -4.118021 2.938752
18 H 1.0000 0 1.008 -5.095134 -5.504930 0.074606
19 H 1.0000 0 1.008 1.203524 -0.416046 -2.927530
20 H 1.0000 0 1.008 3.322484 -2.460617 2.143113
21 H 1.0000 0 1.008 3.390145 -4.410492 -3.403326
22 H 1.0000 0 1.008 4.826934 -5.954128 -0.542974
23 H 1.0000 0 1.008 4.967897 2.142044 -0.788967
--------------------------------
INTERNAL COORDINATES (ANGSTROEM)
--------------------------------
C 0 0 0 0.000000000000 0.00000000 0.00000000
C 1 0 0 1.504448476690 0.00000000 0.00000000
C 2 1 0 1.532276790516 111.88115447 0.00000000
C 3 2 1 1.542384766874 111.67195964 45.47613012
C 4 3 2 1.503424419552 111.52239837 174.59642033
C 5 4 3 1.343202240588 125.72661452 241.39499007
C 4 3 2 1.557291664191 110.13635361 298.76646867
C 7 4 3 1.509426336779 111.21718712 166.76385982
C 8 7 4 1.343026493899 125.46985107 117.91441145
C 1 2 3 1.347740508935 123.14387984 346.08683611
H 1 2 3 1.103639806638 117.66899294 165.31631199
H 2 1 3 1.111945699279 109.82580162 237.16317694
H 2 1 3 1.115649586007 109.44161863 122.55945366
H 3 2 1 1.112837157731 109.51882658 285.08496637
H 3 2 1 1.109172091437 110.67272301 167.85853672
H 4 3 2 1.114426149898 107.82155512 55.64958596
H 5 4 3 1.107325948104 115.21954423 61.06379621
H 6 5 4 1.103118859046 121.22655646 359.24074721
H 6 5 4 1.101129111978 121.68089582 179.53352821
H 7 4 3 1.116989775551 108.01757889 284.43753608
H 8 7 4 1.106309282850 115.11953393 297.54508712
H 9 8 7 1.103152142780 121.24749047 359.51479425
H 9 8 7 1.101125274622 121.64397304 179.85946358
H 10 1 2 1.103168320102 119.72864110 178.31695234
---------------------------
INTERNAL COORDINATES (A.U.)
---------------------------
C 0 0 0 0.000000000000 0.00000000 0.00000000
C 1 0 0 2.842995603538 0.00000000 0.00000000
C 2 1 0 2.895583495439 111.88115447 0.00000000
C 3 2 1 2.914684802523 111.67195964 45.47613012
C 4 3 2 2.841060416003 111.52239837 174.59642033
C 5 4 3 2.538284377180 125.72661452 241.39499007
C 4 3 2 2.942854755959 110.13635361 298.76646867
C 7 4 3 2.852402395841 111.21718712 166.76385982
C 8 7 4 2.537952264069 125.46985107 117.91441145
C 1 2 3 2.546860461479 123.14387984 346.08683611
H 1 2 3 2.085576985039 117.66899294 165.31631199
H 2 1 3 2.101272847428 109.82580162 237.16317694
H 2 1 3 2.108272178976 109.44161863 122.55945366
H 3 2 1 2.102957459764 109.51882658 285.08496637
H 3 2 1 2.096031488204 110.67272301 167.85853672
H 4 3 2 2.105960219788 107.82155512 55.64958596
H 5 4 3 2.092542782901 115.21954423 61.06379621
H 6 5 4 2.084592536761 121.22655646 359.24074721
H 6 5 4 2.080832459726 121.68089582 179.53352821
H 7 4 3 2.110804770181 108.01757889 284.43753608
H 8 7 4 2.090621564002 115.11953393 297.54508712
H 9 8 7 2.084655433903 121.24749047 359.51479425
H 9 8 7 2.080825208174 121.64397304 179.85946358
H 10 1 2 2.084686004611 119.72864110 178.31695234
************************************************************
* 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 ... 4839
Total number of primitive shell pairs ... 18317
Primitive shell pairs kept ... 12117
la=0 lb=0: 1599 shell pairs
la=1 lb=0: 1811 shell pairs
la=1 lb=1: 541 shell pairs
la=2 lb=0: 528 shell pairs
la=2 lb=1: 310 shell pairs
la=2 lb=2: 50 shell pairs
Checking whether 4 symmetric matrices of dimension 210 fit in memory
:Max Core in MB = 4096.00
MB in use = 9.80
MB left = 4086.20
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= 506.642523409681 Eh
Diagonalization of the overlap matrix:
Smallest eigenvalue ... 6.297e-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 ... 104585
Total number of batches ... 1648
Average number of points per batch ... 63
Average number of grid points per atom ... 4358
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: 27.8 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: 12.7 MB
************************************************************
* Program running with 10 parallel MPI-processes *
* working on a common directory *
************************************************************
----------------------------------------D-I-I-S--------------------------------------------
Iteration Energy (Eh) Delta-E RMSDP MaxDP DIISErr Damp Time(sec)
-------------------------------------------------------------------------------------------
*** Starting incremental Fock matrix formation ***
*** Initializing SOSCF ***
---------------------------------------S-O-S-C-F--------------------------------------
Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec)
--------------------------------------------------------------------------------------
1 -388.6162488240150878 0.00e+00 2.27e-04 2.53e-03 3.46e-04 0.1
*** Restarting incremental Fock matrix formation ***
2 -388.6162934569628078 -4.46e-05 1.26e-04 9.30e-04 3.40e-04 0.1
3 -388.6162985968579733 -5.14e-06 2.44e-05 1.86e-04 4.98e-05 0.1
4 -388.6162984845681194 1.12e-07 1.53e-05 1.52e-04 1.39e-04 0.1
5 -388.6162986450991639 -1.61e-07 1.01e-05 8.54e-05 1.99e-05 0.1
6 -388.6162986283135297 1.68e-08 5.59e-06 5.86e-05 1.68e-05 0.1
7 -388.6162986506943753 -2.24e-08 4.02e-06 3.85e-05 6.88e-06 0.1
8 -388.6162986453357462 5.36e-09 2.23e-06 2.76e-05 1.40e-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 : -388.61629865451516 Eh -10574.78710 eV
Components:
Nuclear Repulsion : 506.64252340968096 Eh 13786.44395 eV
Electronic Energy : -895.25882206419612 Eh -24361.23105 eV
One Electron Energy: -1527.51182144816312 Eh -41565.70982 eV
Two Electron Energy: 632.25299938396699 Eh 17204.47877 eV
Virial components:
Potential Energy : -772.47860761537027 Eh -21020.21156 eV
Kinetic Energy : 383.86230896085505 Eh 10445.42446 eV
Virial Ratio : 2.01238462225304
DFT components:
N(Alpha) : 37.000066466629 electrons
N(Beta) : 37.000066466629 electrons
N(Total) : 74.000132933259 electrons
E(X) : -56.309773461397 Eh
E(C) : -2.426990541364 Eh
E(XC) : -58.736764002761 Eh
---------------
SCF CONVERGENCE
---------------
Last Energy change ... -5.3586e-09 Tolerance : 1.0000e-08
Last MAX-Density change ... 2.7648e-05 Tolerance : 1.0000e-07
Last RMS-Density change ... 2.2346e-06 Tolerance : 5.0000e-09
Last DIIS Error ... 2.2154e-03 Tolerance : 5.0000e-07
Last Orbital Gradient ... 1.4013e-05 Tolerance : 1.0000e-05
Last Orbital Rotation ... 1.9146e-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: 14.1 MB
-------------------------------------------------------------------------------
DFT DISPERSION CORRECTION
DFTD4 V3.4.0
-------------------------------------------------------------------------------
------------------------- ----------------
Dispersion correction -0.024765738
------------------------- ----------------
------------------------- --------------------
FINAL SINGLE POINT ENERGY -388.641064392190
------------------------- --------------------
************************************************************
* 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 : 0.000232727 0.000498062 0.000070387
2 C : -0.000140123 0.000465160 0.000149248
3 C : -0.000358437 0.000323286 -0.000040570
4 C : -0.000222951 -0.000007791 0.000058875
5 C : -0.000523477 -0.000294041 -0.000078308
6 C : -0.000487946 -0.000429374 0.000148629
7 C : 0.000233030 -0.000035795 -0.000143948
8 C : 0.000493403 -0.000341590 0.000028637
9 C : 0.000443479 -0.000459709 -0.000154898
10 C : 0.000432231 0.000298984 -0.000057555
11 H : 0.000075034 0.000105361 0.000020083
12 H : -0.000037654 0.000113156 0.000015363
13 H : -0.000034476 0.000117060 0.000074058
14 H : -0.000101971 0.000090947 -0.000052152
15 H : -0.000123993 0.000090010 0.000016135
16 H : -0.000067925 -0.000029203 0.000063084
17 H : -0.000134312 -0.000083802 -0.000067198
18 H : -0.000098161 -0.000103674 0.000061309
19 H : -0.000066590 -0.000073926 0.000009675
20 H : 0.000072717 -0.000029797 -0.000091298
21 H : 0.000130648 -0.000105061 0.000064175
22 H : 0.000088186 -0.000108003 -0.000062487
23 H : 0.000060090 -0.000080255 -0.000009091
24 H : 0.000136471 0.000079993 -0.000022155
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 ... 0.0017576312
RMS gradient ... 0.0002071388
MAX gradient ... 0.0005234766
------------------
CARTESIAN GRADIENT
------------------
1 C : 0.000008372 -0.000051973 -0.000035030
2 C : 0.000005800 0.000067887 -0.000028479
3 C : -0.000107517 -0.000082984 -0.000026755
4 C : 0.000128555 0.000002130 -0.000367144
5 C : 0.000023914 -0.000002492 0.000198112
6 C : -0.000097283 -0.000094304 -0.000004009
7 C : 0.000074536 0.000155899 0.000220306
8 C : -0.000017902 -0.000065200 -0.000092525
9 C : 0.000069787 -0.000061946 -0.000014529
10 C : -0.000085417 -0.000025913 0.000055733
11 H : -0.000018405 0.000008005 0.000001554
12 H : -0.000053919 -0.000009469 0.000033293
13 H : 0.000040490 0.000003940 0.000017297
14 H : 0.000066675 0.000009352 -0.000007427
15 H : 0.000029119 0.000038465 0.000043577
16 H : -0.000016457 -0.000020260 0.000039049
17 H : 0.000021920 0.000003617 -0.000018018
18 H : 0.000048671 0.000068702 -0.000010164
19 H : 0.000012402 0.000028956 -0.000037720
20 H : -0.000087378 -0.000044591 -0.000017137
21 H : -0.000011432 0.000004543 0.000005202
22 H : -0.000035520 0.000062094 0.000005569
23 H : -0.000001800 0.000027920 0.000032442
24 H : 0.000002789 -0.000022378 0.000006803
Difference to translation invariance:
: -0.0000000000 -0.0000000000 0.0000000000
Difference to rotation invariance:
: 0.0000707456 -0.0000825909 0.0002236516
Norm of the Cartesian gradient ... 0.0006286526
RMS gradient ... 0.0000740874
MAX gradient ... 0.0003671443
-------
TIMINGS
-------
Total SCF gradient time .... 0.839 sec
Densities .... 0.001 sec ( 0.1%)
One electron gradient .... 0.043 sec ( 5.1%)
RI-J Coulomb gradient .... 0.181 sec ( 21.5%)
XC gradient .... 0.569 sec ( 67.8%)
Maximum memory used throughout the entire SCFGRAD-calculation: 32.4 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 .... 116
Current Energy .... -388.641064392 Eh
Current gradient norm .... 0.000628653 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 .... 0.999766172
Lowest eigenvalues of augmented Hessian:
-0.000001975 0.002151916 0.003555401 0.015456949 0.016906694
Length of the computed step .... 0.021629127
The final length of the internal step .... 0.021629127
Converting the step to Cartesian space:
Initial RMS(Int)= 0.0020082140
Transforming coordinates:
Iter 0: RMS(Cart)= 0.0062162735 RMS(Int)= 0.0020084034
done
Storing new coordinates .... done
The predicted energy change is .... -0.000000988
Previously predicted energy change .... -0.000001396
Actually observed energy change .... -0.000001990
Ratio of predicted to observed change .... 1.425539900
New trust radius .... 0.700000000
.--------------------.
----------------------|Geometry convergence|-------------------------
Item value Tolerance Converged
---------------------------------------------------------------------
Energy change -0.0000019897 0.0000050000 YES
RMS gradient 0.0000334315 0.0001000000 YES
MAX gradient 0.0001315282 0.0003000000 YES
RMS step 0.0020082140 0.0020000000 NO
MAX step 0.0089249119 0.0040000000 NO
-------------------------------------------------------------------------
........................................................
Max(Bonds) 0.0003 Max(Angles) 0.04
Max(Dihed) 0.51 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) 1.5044 -0.000025 -0.0001 1.5043
2. B(C 2,C 1) 1.5323 0.000020 -0.0002 1.5320
3. B(C 3,C 2) 1.5424 -0.000001 -0.0003 1.5420
4. B(C 4,C 3) 1.5034 -0.000055 0.0001 1.5035
5. B(C 5,C 4) 1.3432 -0.000017 -0.0000 1.3432
6. B(C 6,C 3) 1.5573 -0.000132 0.0003 1.5576
7. B(C 7,C 6) 1.5094 0.000008 -0.0001 1.5093
8. B(C 8,C 7) 1.3430 -0.000022 -0.0000 1.3430
9. B(C 9,C 6) 1.5169 -0.000078 0.0000 1.5169
10. B(C 9,C 0) 1.3477 -0.000033 0.0000 1.3477
11. B(H 10,C 0) 1.1036 -0.000004 -0.0000 1.1036
12. B(H 11,C 1) 1.1119 -0.000002 0.0000 1.1120
13. B(H 12,C 1) 1.1156 0.000011 0.0000 1.1157
14. B(H 13,C 2) 1.1128 0.000004 0.0000 1.1128
15. B(H 14,C 2) 1.1092 -0.000012 0.0001 1.1092
16. B(H 15,C 3) 1.1144 0.000039 -0.0001 1.1143
17. B(H 16,C 4) 1.1073 0.000013 -0.0000 1.1073
18. B(H 17,C 5) 1.1031 -0.000003 -0.0000 1.1031
19. B(H 18,C 5) 1.1011 -0.000014 0.0000 1.1011
20. B(H 19,C 6) 1.1170 0.000032 -0.0001 1.1169
21. B(H 20,C 7) 1.1063 0.000002 -0.0000 1.1063
22. B(H 21,C 8) 1.1032 -0.000000 -0.0000 1.1031
23. B(H 22,C 8) 1.1011 -0.000010 0.0000 1.1011
24. B(H 23,C 9) 1.1032 0.000003 0.0000 1.1032
25. A(C 1,C 0,H 10) 117.67 -0.000017 0.01 117.68
26. A(C 9,C 0,H 10) 119.18 0.000017 -0.00 119.18
27. A(C 1,C 0,C 9) 123.14 -0.000000 -0.01 123.13
28. A(C 2,C 1,H 12) 110.30 0.000044 0.01 110.31
29. A(C 0,C 1,H 12) 109.44 -0.000035 0.01 109.45
30. A(H 11,C 1,H 12) 104.86 -0.000014 -0.01 104.84
31. A(C 2,C 1,H 11) 110.30 -0.000018 -0.01 110.29
32. A(C 0,C 1,H 11) 109.83 0.000066 0.01 109.83
33. A(C 0,C 1,C 2) 111.88 -0.000041 -0.00 111.88
34. A(H 13,C 2,H 14) 106.59 0.000036 -0.02 106.57
35. A(C 3,C 2,H 14) 109.59 0.000030 -0.00 109.59
36. A(C 1,C 2,H 14) 110.67 -0.000057 -0.00 110.67
37. A(C 1,C 2,C 3) 111.67 0.000011 0.01 111.68
38. A(C 1,C 2,H 13) 109.52 -0.000016 -0.00 109.51
39. A(C 3,C 2,H 13) 108.65 -0.000001 0.02 108.67
40. A(C 6,C 3,H 15) 107.39 0.000008 -0.00 107.39
41. A(C 4,C 3,H 15) 108.44 -0.000049 0.02 108.46
42. A(C 4,C 3,C 6) 111.36 0.000045 -0.04 111.32
43. A(C 2,C 3,C 4) 111.52 -0.000013 -0.01 111.51
44. A(C 2,C 3,C 6) 110.14 0.000020 0.01 110.14
45. A(C 2,C 3,H 15) 107.82 -0.000013 0.03 107.85
46. A(C 5,C 4,H 16) 119.05 -0.000005 -0.01 119.04
47. A(C 3,C 4,H 16) 115.22 -0.000040 0.00 115.22
48. A(C 3,C 4,C 5) 125.73 0.000045 0.00 125.73
49. A(C 4,C 5,H 18) 121.68 -0.000004 0.01 121.69
50. A(C 4,C 5,H 17) 121.23 -0.000087 0.02 121.25
51. A(H 17,C 5,H 18) 117.09 0.000091 -0.03 117.06
52. A(C 3,C 6,C 7) 111.22 0.000034 -0.03 111.19
53. A(C 7,C 6,C 9) 110.37 0.000008 -0.02 110.35
54. A(C 3,C 6,C 9) 111.42 -0.000001 0.01 111.43
55. A(C 9,C 6,H 19) 108.21 0.000057 -0.00 108.20
56. A(C 7,C 6,H 19) 107.44 -0.000033 0.01 107.46
57. A(C 3,C 6,H 19) 108.02 -0.000068 0.03 108.05
58. A(C 8,C 7,H 20) 119.41 0.000012 0.00 119.41
59. A(C 6,C 7,H 20) 115.12 -0.000007 -0.01 115.11
60. A(C 6,C 7,C 8) 125.47 -0.000005 0.00 125.47
61. A(H 21,C 8,H 22) 117.11 0.000078 -0.03 117.08
62. A(C 7,C 8,H 22) 121.64 -0.000006 0.00 121.65
63. A(C 7,C 8,H 21) 121.25 -0.000071 0.03 121.27
64. A(C 0,C 9,C 6) 124.30 0.000034 0.01 124.30
65. A(C 6,C 9,H 23) 115.97 -0.000039 -0.00 115.97
66. A(C 0,C 9,H 23) 119.73 0.000005 -0.00 119.72
67. D(H 11,C 1,C 0,C 9) -136.75 -0.000003 -0.02 -136.77
68. D(H 12,C 1,C 0,C 9) 108.65 -0.000003 -0.01 108.64
69. D(H 11,C 1,C 0,H 10) 42.48 0.000000 -0.04 42.44
70. D(C 2,C 1,C 0,H 10) 165.32 -0.000004 -0.04 165.27
71. D(C 2,C 1,C 0,C 9) -13.91 -0.000007 -0.03 -13.94
72. D(C 3,C 2,C 1,H 11) 168.04 0.000022 0.04 168.09
73. D(H 13,C 2,C 1,H 12) 163.01 0.000026 -0.00 163.01
74. D(H 13,C 2,C 1,H 11) 47.65 0.000027 0.01 47.67
75. D(H 13,C 2,C 1,C 0) -74.92 -0.000016 0.01 -74.90
76. D(C 3,C 2,C 1,C 0) 45.48 -0.000021 0.04 45.52
77. D(C 3,C 2,C 1,H 12) -76.59 0.000020 0.03 -76.57
78. D(C 6,C 3,C 2,C 1) -61.23 0.000012 0.02 -61.22
79. D(C 4,C 3,C 2,H 14) 51.60 -0.000007 0.07 51.66
80. D(C 4,C 3,C 2,H 13) -64.50 -0.000065 0.08 -64.42
81. D(C 6,C 3,C 2,H 14) 175.77 0.000056 0.01 175.78
82. D(C 6,C 3,C 2,H 13) 59.67 -0.000002 0.03 59.70
83. D(C 4,C 3,C 2,C 1) 174.60 -0.000051 0.07 174.67
84. D(H 16,C 4,C 3,C 6) -62.41 -0.000005 -0.42 -62.84
85. D(H 16,C 4,C 3,C 2) 61.06 0.000044 -0.45 60.61
86. D(C 5,C 4,C 3,H 15) -0.03 -0.000002 -0.47 -0.50
87. D(C 5,C 4,C 3,C 6) 117.92 0.000004 -0.48 117.43
88. D(C 5,C 4,C 3,C 2) -118.61 0.000053 -0.51 -119.12
89. D(H 18,C 5,C 4,H 16) -0.12 0.000002 -0.01 -0.13
90. D(H 18,C 5,C 4,C 3) 179.53 -0.000007 0.06 179.59
91. D(H 17,C 5,C 4,H 16) 179.58 0.000005 -0.00 179.58
92. D(H 17,C 5,C 4,C 3) -0.76 -0.000004 0.06 -0.70
93. D(C 9,C 6,C 3,C 2) 43.16 -0.000021 -0.07 43.09
94. D(C 7,C 6,C 3,H 15) 49.61 0.000014 -0.15 49.46
95. D(C 7,C 6,C 3,C 4) -68.97 0.000042 -0.15 -69.12
96. D(C 9,C 6,C 3,C 4) 167.42 0.000008 -0.11 167.31
97. D(C 7,C 6,C 3,C 2) 166.76 0.000013 -0.11 166.65
98. D(C 9,C 6,C 3,H 15) -73.99 -0.000020 -0.11 -74.11
99. D(H 20,C 7,C 6,C 9) 61.75 0.000017 -0.21 61.54
100. D(H 20,C 7,C 6,C 3) -62.45 -0.000011 -0.18 -62.64
101. D(C 8,C 7,C 6,H 19) -0.11 0.000067 -0.25 -0.35
102. D(C 8,C 7,C 6,C 9) -117.89 0.000013 -0.24 -118.12
103. D(C 8,C 7,C 6,C 3) 117.91 -0.000016 -0.21 117.70
104. D(H 22,C 8,C 7,H 20) 0.24 -0.000006 0.00 0.24
105. D(H 22,C 8,C 7,C 6) 179.86 -0.000001 0.03 179.89
106. D(H 21,C 8,C 7,H 20) 179.90 -0.000005 -0.00 179.89
107. D(H 21,C 8,C 7,C 6) -0.49 -0.000001 0.03 -0.46
108. D(H 23,C 9,C 6,C 7) 42.34 -0.000036 0.11 42.46
109. D(H 23,C 9,C 6,C 3) 166.43 0.000013 0.07 166.50
110. D(C 0,C 9,C 6,H 19) 105.94 -0.000042 0.12 106.06
111. D(C 0,C 9,C 6,C 7) -136.75 -0.000043 0.12 -136.62
112. D(C 0,C 9,C 6,C 3) -12.67 0.000006 0.08 -12.59
113. D(H 23,C 9,C 0,H 10) -0.90 -0.000001 -0.00 -0.90
114. D(H 23,C 9,C 0,C 1) 178.32 0.000002 -0.02 178.30
115. D(C 6,C 9,C 0,H 10) 178.16 0.000006 -0.01 178.15
116. D(C 6,C 9,C 0,C 1) -2.62 0.000009 -0.02 -2.65
----------------------------------------------------------------------------
Geometry step timings:
Preparation and reading OPT file: 0.000 s ( 0.344 %)
Internal coordinates : 0.000 s ( 0.385 %)
B/P matrices and projection : 0.001 s (16.903 %)
Hessian update/contruction : 0.000 s ( 5.445 %)
Making the step : 0.001 s (14.555 %)
Converting the step to Cartesian: 0.000 s ( 1.356 %)
Storing new data : 0.000 s ( 0.445 %)
Checking convergence : 0.000 s ( 0.425 %)
Final printing : 0.003 s (60.121 %)
Total time : 0.005 s
Time for energy+gradient : 5.023 s
Time for complete geometry iter : 5.613 s
*************************************************************
* GEOMETRY OPTIMIZATION CYCLE 14 *
*************************************************************
---------------------------------
CARTESIAN COORDINATES (ANGSTROEM)
---------------------------------
C 1.008542 2.316490 0.276992
C -0.459047 2.471929 0.568744
C -1.286988 1.340449 -0.048886
C -0.645341 -0.038696 0.204342
C -1.523653 -1.154538 -0.289646
C -2.048052 -2.133259 0.466124
C 0.768380 -0.100212 -0.446626
C 1.546200 -1.294524 0.049997
C 1.984236 -2.310663 -0.711055
C 1.548295 1.177187 -0.199538
H 1.661587 3.188364 0.453933
H -0.815253 3.457565 0.197066
H -0.616429 2.508847 1.672626
H -1.370780 1.498041 -1.147320
H -2.321355 1.348554 0.351603
H -0.510805 -0.156078 1.304283
H -1.742340 -1.137722 -1.375000
H -1.848351 -2.188885 1.549579
H -2.690413 -2.916451 0.034291
H 0.636767 -0.220940 -1.549180
H 1.759917 -1.297328 1.135459
H 1.787068 -2.339895 -1.796038
H 2.549515 -3.152334 -0.281484
H 2.628299 1.134101 -0.420267
----------------------------
CARTESIAN COORDINATES (A.U.)
----------------------------
NO LB ZA FRAG MASS X Y Z
0 C 6.0000 0 12.011 1.905867 4.377532 0.523438
1 C 6.0000 0 12.011 -0.867474 4.671269 1.074771
2 C 6.0000 0 12.011 -2.432054 2.533082 -0.092381
3 C 6.0000 0 12.011 -1.219517 -0.073126 0.386151
4 C 6.0000 0 12.011 -2.879287 -2.181761 -0.547351
5 C 6.0000 0 12.011 -3.870257 -4.031275 0.880847
6 C 6.0000 0 12.011 1.452027 -0.189373 -0.844000
7 C 6.0000 0 12.011 2.921895 -2.446295 0.094481
8 C 6.0000 0 12.011 3.749663 -4.366520 -1.343700
9 C 6.0000 0 12.011 2.925854 2.224560 -0.377073
10 H 1.0000 0 1.008 3.139944 6.025135 0.857809
11 H 1.0000 0 1.008 -1.540604 6.533851 0.372401
12 H 1.0000 0 1.008 -1.164882 4.741033 3.160805
13 H 1.0000 0 1.008 -2.590398 2.830887 -2.168121
14 H 1.0000 0 1.008 -4.386726 2.548397 0.664434
15 H 1.0000 0 1.008 -0.965282 -0.294944 2.464738
16 H 1.0000 0 1.008 -3.292546 -2.149984 -2.598373
17 H 1.0000 0 1.008 -3.492877 -4.136393 2.928281
18 H 1.0000 0 1.008 -5.084144 -5.511293 0.064801
19 H 1.0000 0 1.008 1.203315 -0.417515 -2.927527
20 H 1.0000 0 1.008 3.325761 -2.451594 2.145707
21 H 1.0000 0 1.008 3.377069 -4.421761 -3.394020
22 H 1.0000 0 1.008 4.817885 -5.957049 -0.531927
23 H 1.0000 0 1.008 4.966766 2.143140 -0.794190
--------------------------------
INTERNAL COORDINATES (ANGSTROEM)
--------------------------------
C 0 0 0 0.000000000000 0.00000000 0.00000000
C 1 0 0 1.504359696480 0.00000000 0.00000000
C 2 1 0 1.532056750957 111.88274437 0.00000000
C 3 2 1 1.542037259646 111.68187816 45.51836879
C 4 3 2 1.503516040071 111.51395010 174.66778285
C 5 4 3 1.343159178011 125.73155569 240.88294318
C 4 3 2 1.557609837274 110.14245021 298.78291596
C 7 4 3 1.509311039422 111.19097177 166.65050915
C 8 7 4 1.342987094235 125.47457170 117.70107144
C 1 2 3 1.347748837641 123.13494692 346.05616344
H 1 2 3 1.103603366446 117.68118226 165.27073875
H 2 1 3 1.111982776352 109.83214449 237.17304016
H 2 1 3 1.115655133196 109.44663819 122.58006909
H 3 2 1 1.112840419014 109.51322759 285.09886068
H 3 2 1 1.109222385984 110.67038550 167.90400122
H 4 3 2 1.114337173653 107.85098193 55.68543046
H 5 4 3 1.107293760225 115.22328482 60.61192811
H 6 5 4 1.103109305580 121.24643423 359.29904045
H 6 5 4 1.101134631533 121.69276776 179.59015286
H 7 4 3 1.116925935899 108.05137902 284.34577568
H 8 7 4 1.106304907759 115.11277354 297.36241376
H 9 8 7 1.103139474160 121.27274217 359.54194560
H 9 8 7 1.101128461555 121.64869849 179.89125213
H 10 1 2 1.103171192246 119.72488160 178.30151364
---------------------------
INTERNAL COORDINATES (A.U.)
---------------------------
C 0 0 0 0.000000000000 0.00000000 0.00000000
C 1 0 0 2.842827833257 0.00000000 0.00000000
C 2 1 0 2.895167680934 111.88274437 0.00000000
C 3 2 1 2.914028109033 111.68187816 45.51836879
C 4 3 2 2.841233553692 111.51395010 174.66778285
C 5 4 3 2.538203000704 125.73155569 240.88294318
C 4 3 2 2.943456015949 110.14245021 298.78291596
C 7 4 3 2.852184515412 111.19097177 166.65050915
C 8 7 4 2.537877809495 125.47457170 117.70107144
C 1 2 3 2.546876200452 123.13494692 346.05616344
H 1 2 3 2.085508123057 117.68118226 165.27073875
H 2 1 3 2.101342912944 109.83214449 237.17304016
H 2 1 3 2.108282661643 109.44663819 122.58006909
H 3 2 1 2.102963622695 109.51322759 285.09886068
H 3 2 1 2.096126531124 110.67038550 167.90400122
H 4 3 2 2.105792079052 107.85098193 55.68543046
H 5 4 3 2.092481956625 115.22328482 60.61192811
H 6 5 4 2.084574483326 121.24643423 359.29904045
H 6 5 4 2.080842890173 121.69276776 179.59015286
H 7 4 3 2.110684130722 108.05137902 284.34577568
H 8 7 4 2.090613296277 115.11277354 297.36241376
H 9 8 7 2.084631493680 121.27274217 359.54194560
H 9 8 7 2.080831230605 121.64869849 179.89125213
H 10 1 2 2.084691432176 119.72488160 178.30151364
************************************************************
* 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 ... 4841
Total number of primitive shell pairs ... 18317
Primitive shell pairs kept ... 12117
la=0 lb=0: 1599 shell pairs
la=1 lb=0: 1813 shell pairs
la=1 lb=1: 541 shell pairs
la=2 lb=0: 528 shell pairs
la=2 lb=1: 310 shell pairs
la=2 lb=2: 50 shell pairs
Checking whether 4 symmetric matrices of dimension 210 fit in memory
:Max Core in MB = 4096.00
MB in use = 9.80
MB left = 4086.20
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= 506.690598379928 Eh
Diagonalization of the overlap matrix:
Smallest eigenvalue ... 6.296e-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 ... 104585
Total number of batches ... 1648
Average number of points per batch ... 63
Average number of grid points per atom ... 4358
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: 27.8 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: 12.7 MB
************************************************************
* Program running with 10 parallel MPI-processes *
* working on a common directory *
************************************************************
----------------------------------------D-I-I-S--------------------------------------------
Iteration Energy (Eh) Delta-E RMSDP MaxDP DIISErr Damp Time(sec)
-------------------------------------------------------------------------------------------
*** Starting incremental Fock matrix formation ***
*** Initializing SOSCF ***
---------------------------------------S-O-S-C-F--------------------------------------
Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec)
--------------------------------------------------------------------------------------
1 -388.6162463945254331 0.00e+00 2.19e-04 2.42e-03 3.28e-04 0.1
*** Restarting incremental Fock matrix formation ***
2 -388.6162888278200853 -4.24e-05 1.21e-04 8.86e-04 3.22e-04 0.1
3 -388.6162936355170814 -4.81e-06 2.42e-05 2.08e-04 4.81e-05 0.1
4 -388.6162934878943815 1.48e-07 1.58e-05 1.59e-04 1.34e-04 0.1
5 -388.6162936851591212 -1.97e-07 8.97e-06 7.24e-05 1.16e-05 0.1
6 -388.6162936702717161 1.49e-08 4.87e-06 4.57e-05 1.85e-05 0.1
7 -388.6162936876037293 -1.73e-08 4.08e-06 3.83e-05 8.14e-06 0.1
8 -388.6162936853345400 2.27e-09 2.22e-06 2.38e-05 1.10e-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 : -388.61629368996114 Eh -10574.78696 eV
Components:
Nuclear Repulsion : 506.69059837992791 Eh 13787.75214 eV
Electronic Energy : -895.30689206988905 Eh -24362.53910 eV
One Electron Energy: -1527.60841907959116 Eh -41568.33838 eV
Two Electron Energy: 632.30152700970211 Eh 17205.79928 eV
Virial components:
Potential Energy : -772.47950217543223 Eh -21020.23590 eV
Kinetic Energy : 383.86320848547109 Eh 10445.44894 eV
Virial Ratio : 2.01238223695166
DFT components:
N(Alpha) : 37.000064331837 electrons
N(Beta) : 37.000064331837 electrons
N(Total) : 74.000128663673 electrons
E(X) : -56.309997324593 Eh
E(C) : -2.427015085013 Eh
E(XC) : -58.737012409606 Eh
---------------
SCF CONVERGENCE
---------------
Last Energy change ... -2.2692e-09 Tolerance : 1.0000e-08
Last MAX-Density change ... 2.3772e-05 Tolerance : 1.0000e-07
Last RMS-Density change ... 2.2205e-06 Tolerance : 5.0000e-09
Last DIIS Error ... 2.1836e-03 Tolerance : 5.0000e-07
Last Orbital Gradient ... 1.0997e-05 Tolerance : 1.0000e-05
Last Orbital Rotation ... 1.6841e-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: 14.2 MB
-------------------------------------------------------------------------------
DFT DISPERSION CORRECTION
DFTD4 V3.4.0
-------------------------------------------------------------------------------
------------------------- ----------------
Dispersion correction -0.024772025
------------------------- ----------------
------------------------- --------------------
FINAL SINGLE POINT ENERGY -388.641065714610
------------------------- --------------------
************************************************************
* 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 : 0.000232888 0.000498126 0.000070039
2 C : -0.000140031 0.000465171 0.000149487
3 C : -0.000358800 0.000323266 -0.000040105
4 C : -0.000223339 -0.000007332 0.000058970
5 C : -0.000524140 -0.000293294 -0.000078655
6 C : -0.000488986 -0.000430160 0.000148287
7 C : 0.000233221 -0.000035440 -0.000144060
8 C : 0.000494016 -0.000341186 0.000029016
9 C : 0.000444543 -0.000460357 -0.000154473
10 C : 0.000432514 0.000298855 -0.000058283
11 H : 0.000075078 0.000105367 0.000019992
12 H : -0.000037619 0.000113144 0.000015431
13 H : -0.000034438 0.000117019 0.000074124
14 H : -0.000101971 0.000090907 -0.000051973
15 H : -0.000124046 0.000089889 0.000016364
16 H : -0.000068092 -0.000029091 0.000063221
17 H : -0.000134276 -0.000083477 -0.000067264
18 H : -0.000098541 -0.000103945 0.000061353
19 H : -0.000066727 -0.000074117 0.000009538
20 H : 0.000072822 -0.000029739 -0.000091439
21 H : 0.000130773 -0.000104878 0.000064309
22 H : 0.000088398 -0.000108225 -0.000062464
23 H : 0.000060247 -0.000080411 -0.000008967
24 H : 0.000136505 0.000079905 -0.000022447
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 ... 0.0017590112
RMS gradient ... 0.0002073015
MAX gradient ... 0.0005241396
------------------
CARTESIAN GRADIENT
------------------
1 C : -0.000020376 -0.000013371 -0.000001503
2 C : 0.000024820 -0.000075144 -0.000072385
3 C : 0.000034231 -0.000129769 -0.000043283
4 C : 0.000085617 0.000142971 -0.000138660
5 C : 0.000003456 -0.000022265 0.000130114
6 C : -0.000043912 -0.000037327 -0.000056767
7 C : 0.000059656 0.000072914 0.000118190
8 C : -0.000031868 -0.000042517 -0.000084366
9 C : 0.000021545 0.000017811 0.000008422
10 C : -0.000069605 -0.000036938 0.000059026
11 H : -0.000022369 -0.000014018 -0.000007967
12 H : -0.000080893 -0.000002030 0.000029512
13 H : 0.000041370 0.000023671 0.000015308
14 H : 0.000035236 0.000036073 -0.000000105
15 H : 0.000012689 0.000033418 0.000037306
16 H : -0.000024561 -0.000014513 0.000010074
17 H : 0.000002400 -0.000006693 0.000002779
18 H : 0.000025696 0.000035336 -0.000013560
19 H : 0.000010786 0.000018029 -0.000004374
20 H : -0.000037694 -0.000026214 -0.000008631
21 H : -0.000010322 0.000014370 0.000003383
22 H : -0.000009911 0.000021667 0.000008209
23 H : -0.000006834 0.000019851 0.000006105
24 H : 0.000000843 -0.000015314 0.000003175
Difference to translation invariance:
: -0.0000000000 0.0000000000 -0.0000000000
Difference to rotation invariance:
: 0.0000810475 -0.0000848202 0.0002282690
Norm of the Cartesian gradient ... 0.0004118045
RMS gradient ... 0.0000485316
MAX gradient ... 0.0001429705
-------
TIMINGS
-------
Total SCF gradient time .... 0.712 sec
Densities .... 0.001 sec ( 0.1%)
One electron gradient .... 0.033 sec ( 4.6%)
RI-J Coulomb gradient .... 0.146 sec ( 20.5%)
XC gradient .... 0.499 sec ( 70.1%)
Maximum memory used throughout the entire SCFGRAD-calculation: 32.4 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 .... 116
Current Energy .... -388.641065715 Eh
Current gradient norm .... 0.000411805 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 .... 0.999922647
Lowest eigenvalues of augmented Hessian:
-0.000000846 0.001878969 0.003524236 0.013264772 0.016892755
Length of the computed step .... 0.012438781
The final length of the internal step .... 0.012438781
Converting the step to Cartesian space:
Initial RMS(Int)= 0.0011549118
Transforming coordinates:
Iter 0: RMS(Cart)= 0.0036599437 RMS(Int)= 0.0011549458
done
Storing new coordinates .... done
The predicted energy change is .... -0.000000423
Previously predicted energy change .... -0.000000988
Actually observed energy change .... -0.000001322
Ratio of predicted to observed change .... 1.338784214
New trust radius .... 0.700000000
.--------------------.
----------------------|Geometry convergence|-------------------------
Item value Tolerance Converged
---------------------------------------------------------------------
Energy change -0.0000013224 0.0000050000 YES
RMS gradient 0.0000294962 0.0001000000 YES
MAX gradient 0.0001176977 0.0003000000 YES
RMS step 0.0011549118 0.0020000000 YES
MAX step 0.0047121401 0.0040000000 NO
-------------------------------------------------------------------------
........................................................
Max(Bonds) 0.0003 Max(Angles) 0.03
Max(Dihed) 0.27 Max(Improp) 0.00
---------------------------------------------------------------------
The optimization has not yet converged - more geometry cycles are needed
---------------------------------------------------------------------------
Redundant Internal Coordinates
(Angstroem and degrees)
Definition Value dE/dq Step New-Value
----------------------------------------------------------------------------
1. B(C 1,C 0) 1.5044 -0.000056 0.0000 1.5044
2. B(C 2,C 1) 1.5321 -0.000077 -0.0000 1.5320
3. B(C 3,C 2) 1.5420 -0.000118 0.0000 1.5420
4. B(C 4,C 3) 1.5035 -0.000013 0.0000 1.5036
5. B(C 5,C 4) 1.3432 -0.000050 0.0000 1.3432
6. B(C 6,C 3) 1.5576 -0.000097 0.0003 1.5579
7. B(C 7,C 6) 1.5093 -0.000062 0.0000 1.5093
8. B(C 8,C 7) 1.3430 -0.000054 0.0000 1.3430
9. B(C 9,C 6) 1.5169 -0.000087 0.0001 1.5170
10. B(C 9,C 0) 1.3477 -0.000037 0.0000 1.3478
11. B(H 10,C 0) 1.1036 -0.000025 0.0000 1.1036
12. B(H 11,C 1) 1.1120 0.000014 -0.0000 1.1120
13. B(H 12,C 1) 1.1157 0.000009 -0.0000 1.1156
14. B(H 13,C 2) 1.1128 0.000002 0.0000 1.1128
15. B(H 14,C 2) 1.1092 0.000001 0.0000 1.1092
16. B(H 15,C 3) 1.1143 0.000009 -0.0001 1.1143
17. B(H 16,C 4) 1.1073 -0.000004 -0.0000 1.1073
18. B(H 17,C 5) 1.1031 -0.000009 -0.0000 1.1031
19. B(H 18,C 5) 1.1011 -0.000018 0.0000 1.1012
20. B(H 19,C 6) 1.1169 0.000016 -0.0001 1.1169
21. B(H 20,C 7) 1.1063 0.000001 -0.0000 1.1063
22. B(H 21,C 8) 1.1031 -0.000006 0.0000 1.1031
23. B(H 22,C 8) 1.1011 -0.000016 0.0000 1.1011
24. B(H 23,C 9) 1.1032 0.000002 -0.0000 1.1032
25. A(C 1,C 0,H 10) 117.68 0.000002 0.01 117.69
26. A(C 9,C 0,H 10) 119.18 0.000012 -0.00 119.18
27. A(C 1,C 0,C 9) 123.13 -0.000014 -0.00 123.13
28. A(C 2,C 1,H 12) 110.31 0.000050 -0.01 110.30
29. A(C 0,C 1,H 12) 109.45 -0.000048 0.02 109.47
30. A(H 11,C 1,H 12) 104.84 -0.000021 0.00 104.85
31. A(C 2,C 1,H 11) 110.29 -0.000046 0.00 110.29
32. A(C 0,C 1,H 11) 109.83 0.000069 -0.02 109.81
33. A(C 0,C 1,C 2) 111.88 -0.000005 -0.00 111.88
34. A(H 13,C 2,H 14) 106.57 0.000017 -0.02 106.55
35. A(C 3,C 2,H 14) 109.59 0.000025 -0.01 109.58
36. A(C 1,C 2,H 14) 110.67 -0.000046 0.01 110.68
37. A(C 1,C 2,C 3) 111.68 0.000004 0.01 111.69
38. A(C 1,C 2,H 13) 109.51 -0.000030 0.01 109.52
39. A(C 3,C 2,H 13) 108.67 0.000032 -0.00 108.66
40. A(C 6,C 3,H 15) 107.38 0.000020 -0.00 107.38
41. A(C 4,C 3,H 15) 108.46 -0.000034 0.02 108.48
42. A(C 4,C 3,C 6) 111.32 0.000018 -0.03 111.29
43. A(C 2,C 3,C 4) 111.51 -0.000022 -0.00 111.51
44. A(C 2,C 3,C 6) 110.14 0.000023 0.00 110.15
45. A(C 2,C 3,H 15) 107.85 -0.000004 0.02 107.87
46. A(C 5,C 4,H 16) 119.04 -0.000024 0.00 119.05
47. A(C 3,C 4,H 16) 115.22 -0.000014 0.00 115.23
48. A(C 3,C 4,C 5) 125.73 0.000038 -0.00 125.73
49. A(C 4,C 5,H 18) 121.69 0.000016 0.00 121.70
50. A(C 4,C 5,H 17) 121.25 -0.000055 0.02 121.27
51. A(H 17,C 5,H 18) 117.06 0.000039 -0.02 117.04
52. A(C 3,C 6,C 7) 111.19 0.000011 -0.02 111.17
53. A(C 7,C 6,C 9) 110.35 0.000016 -0.02 110.33
54. A(C 3,C 6,C 9) 111.43 -0.000010 0.01 111.43
55. A(C 9,C 6,H 19) 108.20 0.000030 -0.01 108.20
56. A(C 7,C 6,H 19) 107.46 -0.000025 0.01 107.47
57. A(C 3,C 6,H 19) 108.05 -0.000023 0.03 108.08
58. A(C 8,C 7,H 20) 119.41 0.000024 -0.00 119.41
59. A(C 6,C 7,H 20) 115.11 -0.000012 -0.00 115.11
60. A(C 6,C 7,C 8) 125.47 -0.000012 0.00 125.48
61. A(H 21,C 8,H 22) 117.08 0.000026 -0.02 117.06
62. A(C 7,C 8,H 22) 121.65 -0.000002 0.00 121.65
63. A(C 7,C 8,H 21) 121.27 -0.000024 0.02 121.29
64. A(C 0,C 9,C 6) 124.30 0.000006 0.00 124.31
65. A(C 6,C 9,H 23) 115.97 -0.000019 0.00 115.97
66. A(C 0,C 9,H 23) 119.72 0.000014 -0.01 119.72
67. D(H 11,C 1,C 0,C 9) -136.77 0.000001 0.02 -136.75
68. D(H 12,C 1,C 0,C 9) 108.64 0.000015 0.02 108.65
69. D(H 11,C 1,C 0,H 10) 42.44 0.000008 -0.01 42.43
70. D(C 2,C 1,C 0,H 10) 165.27 -0.000006 -0.02 165.25
71. D(C 2,C 1,C 0,C 9) -13.94 -0.000012 0.01 -13.93
72. D(C 3,C 2,C 1,H 11) 168.09 0.000049 -0.01 168.07
73. D(H 13,C 2,C 1,H 12) 163.01 0.000002 -0.01 163.00
74. D(H 13,C 2,C 1,H 11) 47.67 0.000026 -0.02 47.65
75. D(H 13,C 2,C 1,C 0) -74.90 -0.000026 0.01 -74.89
76. D(C 3,C 2,C 1,C 0) 45.52 -0.000003 0.01 45.53
77. D(C 3,C 2,C 1,H 12) -76.57 0.000026 -0.01 -76.57
78. D(C 6,C 3,C 2,C 1) -61.22 -0.000003 0.01 -61.20
79. D(C 4,C 3,C 2,H 14) 51.66 0.000012 0.04 51.70
80. D(C 4,C 3,C 2,H 13) -64.42 -0.000040 0.07 -64.35
81. D(C 6,C 3,C 2,H 14) 175.78 0.000036 -0.00 175.78
82. D(C 6,C 3,C 2,H 13) 59.70 -0.000016 0.03 59.72
83. D(C 4,C 3,C 2,C 1) 174.67 -0.000027 0.06 174.73
84. D(H 16,C 4,C 3,C 6) -62.84 -0.000008 -0.21 -63.05
85. D(H 16,C 4,C 3,C 2) 60.61 0.000019 -0.23 60.38
86. D(C 5,C 4,C 3,H 15) -0.50 -0.000013 -0.24 -0.74
87. D(C 5,C 4,C 3,C 6) 117.43 -0.000000 -0.25 117.19
88. D(C 5,C 4,C 3,C 2) -119.12 0.000027 -0.27 -119.39
89. D(H 18,C 5,C 4,H 16) -0.13 0.000001 -0.00 -0.13
90. D(H 18,C 5,C 4,C 3) 179.59 -0.000008 0.04 179.63
91. D(H 17,C 5,C 4,H 16) 179.58 0.000003 -0.00 179.58
92. D(H 17,C 5,C 4,C 3) -0.70 -0.000005 0.03 -0.67
93. D(C 9,C 6,C 3,C 2) 43.09 0.000003 -0.05 43.03
94. D(C 7,C 6,C 3,H 15) 49.46 0.000005 -0.11 49.34
95. D(C 7,C 6,C 3,C 4) -69.12 0.000025 -0.12 -69.24
96. D(C 9,C 6,C 3,C 4) 167.31 0.000003 -0.08 167.23
97. D(C 7,C 6,C 3,C 2) 166.65 0.000024 -0.09 166.56
98. D(C 9,C 6,C 3,H 15) -74.10 -0.000016 -0.07 -74.18
99. D(H 20,C 7,C 6,C 9) 61.54 0.000005 -0.13 61.41
100. D(H 20,C 7,C 6,C 3) -62.64 -0.000001 -0.11 -62.75
101. D(C 8,C 7,C 6,H 19) -0.35 0.000036 -0.17 -0.52
102. D(C 8,C 7,C 6,C 9) -118.12 0.000006 -0.16 -118.28
103. D(C 8,C 7,C 6,C 3) 117.70 -0.000001 -0.14 117.56
104. D(H 22,C 8,C 7,H 20) 0.24 0.000000 -0.01 0.24
105. D(H 22,C 8,C 7,C 6) 179.89 -0.000000 0.02 179.91
106. D(H 21,C 8,C 7,H 20) 179.89 -0.000002 -0.01 179.89
107. D(H 21,C 8,C 7,C 6) -0.46 -0.000002 0.02 -0.44
108. D(H 23,C 9,C 6,C 7) 42.46 -0.000012 0.08 42.54
109. D(H 23,C 9,C 6,C 3) 166.50 0.000007 0.05 166.54
110. D(C 0,C 9,C 6,H 19) 106.06 -0.000022 0.11 106.17
111. D(C 0,C 9,C 6,C 7) -136.62 -0.000026 0.11 -136.52
112. D(C 0,C 9,C 6,C 3) -12.59 -0.000007 0.07 -12.52
113. D(H 23,C 9,C 0,H 10) -0.90 0.000001 0.00 -0.90
114. D(H 23,C 9,C 0,C 1) 178.30 0.000007 -0.03 178.27
115. D(C 6,C 9,C 0,H 10) 178.15 0.000015 -0.02 178.13
116. D(C 6,C 9,C 0,C 1) -2.65 0.000022 -0.05 -2.70
----------------------------------------------------------------------------
Geometry step timings:
Preparation and reading OPT file: 0.000 s ( 0.707 %)
Internal coordinates : 0.000 s ( 0.922 %)
B/P matrices and projection : 0.002 s (43.892 %)
Hessian update/contruction : 0.000 s (10.694 %)
Making the step : 0.001 s (23.725 %)
Converting the step to Cartesian: 0.000 s ( 1.264 %)
Storing new data : 0.000 s ( 0.407 %)
Checking convergence : 0.000 s ( 0.429 %)
Final printing : 0.001 s (17.938 %)
Total time : 0.005 s
Time for energy+gradient : 4.948 s
Time for complete geometry iter : 5.581 s
*************************************************************
* GEOMETRY OPTIMIZATION CYCLE 15 *
*************************************************************
---------------------------------
CARTESIAN COORDINATES (ANGSTROEM)
---------------------------------
C 1.008798 2.316887 0.276563
C -0.458599 2.472462 0.569291
C -1.287086 1.341305 -0.048109
C -0.645827 -0.038142 0.204487
C -1.524254 -1.153448 -0.290642
C -2.045004 -2.135406 0.463463
C 0.767959 -0.099931 -0.446964
C 1.545927 -1.293570 0.051074
C 1.981769 -2.311950 -0.708260
C 1.548038 1.177672 -0.200812
H 1.662111 3.188675 0.452984
H -0.814551 3.458267 0.197823
H -0.615599 2.509240 1.673219
H -1.371516 1.499043 -1.146475
H -2.321374 1.349464 0.352641
H -0.511033 -0.156313 1.304248
H -1.745845 -1.133609 -1.375337
H -1.842496 -2.194434 1.546217
H -2.687234 -2.918355 0.030936
H 0.636652 -0.221479 -1.549405
H 1.761391 -1.294057 1.136187
H 1.782928 -2.343889 -1.792862
H 2.547020 -3.153132 -0.277645
H 2.627825 1.134701 -0.422622
----------------------------
CARTESIAN COORDINATES (A.U.)
----------------------------
NO LB ZA FRAG MASS X Y Z
0 C 6.0000 0 12.011 1.906352 4.378281 0.522628
1 C 6.0000 0 12.011 -0.866626 4.672277 1.075805
2 C 6.0000 0 12.011 -2.432240 2.534700 -0.090913
3 C 6.0000 0 12.011 -1.220436 -0.072078 0.386424
4 C 6.0000 0 12.011 -2.880422 -2.179701 -0.549234
5 C 6.0000 0 12.011 -3.864497 -4.035332 0.875819
6 C 6.0000 0 12.011 1.451232 -0.188843 -0.844640
7 C 6.0000 0 12.011 2.921378 -2.444494 0.096517
8 C 6.0000 0 12.011 3.745001 -4.368953 -1.338418
9 C 6.0000 0 12.011 2.925368 2.225478 -0.379480
10 H 1.0000 0 1.008 3.140934 6.025723 0.856015
11 H 1.0000 0 1.008 -1.539278 6.535178 0.373831
12 H 1.0000 0 1.008 -1.163314 4.741776 3.161926
13 H 1.0000 0 1.008 -2.591791 2.832780 -2.166525
14 H 1.0000 0 1.008 -4.386762 2.550117 0.666395
15 H 1.0000 0 1.008 -0.965713 -0.295389 2.464672
16 H 1.0000 0 1.008 -3.299168 -2.142210 -2.599009
17 H 1.0000 0 1.008 -3.481812 -4.146880 2.921926
18 H 1.0000 0 1.008 -5.078137 -5.514891 0.058460
19 H 1.0000 0 1.008 1.203098 -0.418534 -2.927951
20 H 1.0000 0 1.008 3.328546 -2.445414 2.147082
21 H 1.0000 0 1.008 3.369245 -4.429309 -3.388019
22 H 1.0000 0 1.008 4.813171 -5.958556 -0.524673
23 H 1.0000 0 1.008 4.965869 2.144275 -0.798640
--------------------------------
INTERNAL COORDINATES (ANGSTROEM)
--------------------------------
C 0 0 0 0.000000000000 0.00000000 0.00000000
C 1 0 0 1.504375796729 0.00000000 0.00000000
C 2 1 0 1.532021897317 111.88310901 0.00000000
C 3 2 1 1.542041916350 111.69056994 45.53115614
C 4 3 2 1.503560165230 111.51027312 174.72564650
C 5 4 3 1.343166537016 125.72671611 240.61203416
C 4 3 2 1.557882187674 110.14327702 298.79790734
C 7 4 3 1.509320986605 111.17079182 166.55801204
C 8 7 4 1.342998711498 125.47837602 117.56546713
C 1 2 3 1.347767009328 123.13397158 346.06604235
H 1 2 3 1.103611034234 117.68613337 165.25079155
H 2 1 3 1.111980849204 109.81081387 237.18257796
H 2 1 3 1.115642723930 109.46421721 122.58600293
H 3 2 1 1.112842429800 109.51955460 285.10572189
H 3 2 1 1.109242713433 110.68389901 167.92335679
H 4 3 2 1.114275207939 107.86934856 55.70720994
H 5 4 3 1.107275222514 115.22766693 60.37765552
H 6 5 4 1.103108745447 121.26684958 359.33277477
H 6 5 4 1.101158128120 121.69545788 179.62686462
H 7 4 3 1.116866354288 108.08254557 284.27857145
H 8 7 4 1.106297496857 115.11222447 297.25369990
H 9 8 7 1.103140743483 121.28923658 359.56429666
H 9 8 7 1.101147329115 121.65147482 179.91227351
H 10 1 2 1.103170289552 119.71987142 178.27471847
---------------------------
INTERNAL COORDINATES (A.U.)
---------------------------
C 0 0 0 0.000000000000 0.00000000 0.00000000
C 1 0 0 2.842858258318 0.00000000 0.00000000
C 2 1 0 2.895101817100 111.88310901 0.00000000
C 3 2 1 2.914036908928 111.69056994 45.53115614
C 4 3 2 2.841316938157 111.51027312 174.72564650
C 5 4 3 2.538216907208 125.72671611 240.61203416
C 4 3 2 2.943970683618 110.14327702 298.79790734
C 7 4 3 2.852203312863 111.17079182 166.55801204
C 8 7 4 2.537899762941 125.47837602 117.56546713
C 1 2 3 2.546910539964 123.13397158 346.06604235
H 1 2 3 2.085522613076 117.68613337 165.25079155
H 2 1 3 2.101339271161 109.81081387 237.18257796
H 2 1 3 2.108259211531 109.46421721 122.58600293
H 3 2 1 2.102967422529 109.51955460 285.10572189
H 3 2 1 2.096164944436 110.68389901 167.92335679
H 4 3 2 2.105674980822 107.86934856 55.70720994
H 5 4 3 2.092446925428 115.22766693 60.37765552
H 6 5 4 2.084573424828 121.26684958 359.33277477
H 6 5 4 2.080887292289 121.69545788 179.62686462
H 7 4 3 2.110571537795 108.08254557 284.27857145
H 8 7 4 2.090599291701 115.11222447 297.25369990
H 9 8 7 2.084633892354 121.28923658 359.56429666
H 9 8 7 2.080866885126 121.65147482 179.91227351
H 10 1 2 2.084689726331 119.71987142 178.27471847
************************************************************
* 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 ... 4841
Total number of primitive shell pairs ... 18317
Primitive shell pairs kept ... 12117
la=0 lb=0: 1599 shell pairs
la=1 lb=0: 1813 shell pairs
la=1 lb=1: 541 shell pairs
la=2 lb=0: 528 shell pairs
la=2 lb=1: 310 shell pairs
la=2 lb=2: 50 shell pairs
Checking whether 4 symmetric matrices of dimension 210 fit in memory
:Max Core in MB = 4096.00
MB in use = 9.80
MB left = 4086.20
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= 506.700346714755 Eh
Diagonalization of the overlap matrix:
Smallest eigenvalue ... 6.295e-04
Time for diagonalization ... 0.004 sec
Threshold for overlap eigenvalues ... 1.000e-07
Number of eigenvalues below threshold ... 0
Time for construction of square roots ... 0.001 sec
Total time needed ... 0.006 sec
-------------------
DFT GRID GENERATION
-------------------
General Integration Accuracy IntAcc ... 4.388
Radial Grid Type RadialGrid ... OptM3 with GC (2021)
Angular Grid (max. ang.) AngularGrid ... 4 (Lebedev-302)
Angular grid pruning method GridPruning ... 4 (adaptive)
Weight generation scheme WeightScheme... mBecke (2022)
Basis function cutoff BFCut ... 1.0000e-11
Integration weight cutoff WCut ... 1.0000e-14
Partially contracted basis set ... off
Rotationally invariant grid construction ... off
Angular grids for H and He will be reduced by one unit
Total number of grid points ... 104580
Total number of batches ... 1648
Average number of points per batch ... 63
Average number of grid points per atom ... 4358
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: 27.8 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: 12.7 MB
************************************************************
* Program running with 10 parallel MPI-processes *
* working on a common directory *
************************************************************
----------------------------------------D-I-I-S--------------------------------------------
Iteration Energy (Eh) Delta-E RMSDP MaxDP DIISErr Damp Time(sec)
-------------------------------------------------------------------------------------------
*** Starting incremental Fock matrix formation ***
*** Initializing SOSCF ***
---------------------------------------S-O-S-C-F--------------------------------------
Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec)
--------------------------------------------------------------------------------------
1 -388.6162756292284257 0.00e+00 1.28e-04 1.34e-03 1.80e-04 0.1
*** Restarting incremental Fock matrix formation ***
2 -388.6162900855158568 -1.45e-05 7.00e-05 4.91e-04 1.76e-04 0.1
3 -388.6162916935516023 -1.61e-06 1.32e-05 1.17e-04 2.85e-05 0.1
4 -388.6162916560821259 3.75e-08 8.32e-06 8.64e-05 7.73e-05 0.1
5 -388.6162917144105222 -5.83e-08 5.75e-06 4.83e-05 8.49e-06 0.1
6 -388.6162917044247251 9.99e-09 3.23e-06 2.32e-05 9.91e-06 0.1
**** Energy Check signals convergence ****
*****************************************************
* SUCCESS *
* SCF CONVERGED AFTER 6 CYCLES *
*****************************************************
**** ENERGY FILE WAS UPDATED (orca.en.tmp) ****
----------------
TOTAL SCF ENERGY
----------------
Total Energy : -388.61629171667607 Eh -10574.78691 eV
Components:
Nuclear Repulsion : 506.70034671475469 Eh 13788.01740 eV
Electronic Energy : -895.31663843143076 Eh -24362.80431 eV
One Electron Energy: -1527.62862523669673 Eh -41568.88821 eV
Two Electron Energy: 632.31198680526597 Eh 17206.08390 eV
Virial components:
Potential Energy : -772.47888752370113 Eh -21020.21918 eV
Kinetic Energy : 383.86259580702506 Eh 10445.43227 eV
Virial Ratio : 2.01238384766210
DFT components:
N(Alpha) : 37.000062913009 electrons
N(Beta) : 37.000062913009 electrons
N(Total) : 74.000125826019 electrons
E(X) : -56.309859533241 Eh
E(C) : -2.427004204578 Eh
E(XC) : -58.736863737819 Eh
---------------
SCF CONVERGENCE
---------------
Last Energy change ... -9.9858e-09 Tolerance : 1.0000e-08
Last MAX-Density change ... 2.3194e-05 Tolerance : 1.0000e-07
Last RMS-Density change ... 3.2258e-06 Tolerance : 5.0000e-09
Last DIIS Error ... 1.2433e-03 Tolerance : 5.0000e-07
Last Orbital Gradient ... 9.9134e-06 Tolerance : 1.0000e-05
Last Orbital Rotation ... 1.7440e-05 Tolerance : 1.0000e-05
Total SCF time: 0 days 0 hours 0 min 1 sec
Finished LeanSCF after 1.2 sec
Maximum memory used throughout the entire LEANSCF-calculation: 14.2 MB
-------------------------------------------------------------------------------
DFT DISPERSION CORRECTION
DFTD4 V3.4.0
-------------------------------------------------------------------------------
------------------------- ----------------
Dispersion correction -0.024774561
------------------------- ----------------
------------------------- --------------------
FINAL SINGLE POINT ENERGY -388.641066277471
------------------------- --------------------
************************************************************
* 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 : 0.000232987 0.000498187 0.000069849
2 C : -0.000139965 0.000465184 0.000149674
3 C : -0.000359033 0.000323248 -0.000039727
4 C : -0.000223582 -0.000007128 0.000059030
5 C : -0.000524483 -0.000292854 -0.000078916
6 C : -0.000489538 -0.000430580 0.000148018
7 C : 0.000233294 -0.000035259 -0.000144187
8 C : 0.000494363 -0.000340910 0.000029264
9 C : 0.000445155 -0.000460744 -0.000154112
10 C : 0.000432662 0.000298785 -0.000058857
11 H : 0.000075100 0.000105361 0.000019943
12 H : -0.000037575 0.000113130 0.000015485
13 H : -0.000034425 0.000116984 0.000074178
14 H : -0.000101993 0.000090881 -0.000051843
15 H : -0.000124078 0.000089818 0.000016530
16 H : -0.000068179 -0.000029054 0.000063323
17 H : -0.000134243 -0.000083291 -0.000067321
18 H : -0.000098736 -0.000104086 0.000061356
19 H : -0.000066802 -0.000074219 0.000009450
20 H : 0.000072872 -0.000029696 -0.000091559
21 H : 0.000130833 -0.000104764 0.000064388
22 H : 0.000088528 -0.000108358 -0.000062423
23 H : 0.000060333 -0.000080494 -0.000008874
24 H : 0.000136504 0.000079860 -0.000022670
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 ... 0.0017597694
RMS gradient ... 0.0002073908
MAX gradient ... 0.0005244834
------------------
CARTESIAN GRADIENT
------------------
1 C : -0.000022751 0.000017080 0.000018812
2 C : 0.000017208 -0.000087757 -0.000068027
3 C : 0.000062319 -0.000089085 -0.000033798
4 C : 0.000034069 0.000127546 0.000048040
5 C : 0.000000450 -0.000019733 0.000031050
6 C : -0.000006676 0.000000907 -0.000047562
7 C : 0.000007838 -0.000005811 0.000001215
8 C : -0.000024121 -0.000011633 -0.000033873
9 C : -0.000001965 0.000041253 0.000009806
10 C : -0.000019472 -0.000022342 0.000033817
11 H : -0.000010356 -0.000014513 -0.000009004
12 H : -0.000056552 0.000000571 0.000019397
13 H : 0.000024305 0.000016654 0.000010201
14 H : 0.000009695 0.000032553 0.000002686
15 H : -0.000001288 0.000015310 0.000014466
16 H : -0.000017310 -0.000005516 -0.000007700
17 H : -0.000005242 -0.000010593 0.000008939
18 H : 0.000006223 0.000004665 -0.000008638
19 H : 0.000005703 0.000003212 0.000010013
20 H : 0.000004311 -0.000001135 -0.000000363
21 H : -0.000007375 0.000009849 0.000001043
22 H : 0.000005654 -0.000004020 0.000004164
23 H : -0.000003071 0.000006357 -0.000007426
24 H : -0.000001595 -0.000003823 0.000002742
Difference to translation invariance:
: -0.0000000000 -0.0000000000 -0.0000000000
Difference to rotation invariance:
: 0.0000867462 -0.0000840738 0.0002319229
Norm of the Cartesian gradient ... 0.0002524671
RMS gradient ... 0.0000297535
MAX gradient ... 0.0001275462
-------
TIMINGS
-------
Total SCF gradient time .... 0.774 sec
Densities .... 0.001 sec ( 0.1%)
One electron gradient .... 0.033 sec ( 4.3%)
RI-J Coulomb gradient .... 0.162 sec ( 20.9%)
XC gradient .... 0.545 sec ( 70.4%)
Maximum memory used throughout the entire SCFGRAD-calculation: 32.4 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 .... 116
Current Energy .... -388.641066277 Eh
Current gradient norm .... 0.000252467 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 .... 0.999987394
Lowest eigenvalues of augmented Hessian:
-0.000000280 0.001867377 0.003521153 0.011185745 0.016993080
Length of the computed step .... 0.005021107
The final length of the internal step .... 0.005021107
Converting the step to Cartesian space:
Initial RMS(Int)= 0.0004661981
Transforming coordinates:
Iter 0: RMS(Cart)= 0.0014213897 RMS(Int)= 0.0004661445
done
Storing new coordinates .... done
The predicted energy change is .... -0.000000140
Previously predicted energy change .... -0.000000423
Actually observed energy change .... -0.000000563
Ratio of predicted to observed change .... 1.329856946
New trust radius .... 0.700000000
.--------------------.
----------------------|Geometry convergence|-------------------------
Item value Tolerance Converged
---------------------------------------------------------------------
Energy change -0.0000005629 0.0000050000 YES
RMS gradient 0.0000190983 0.0001000000 YES
MAX gradient 0.0000976483 0.0003000000 YES
RMS step 0.0004661981 0.0020000000 YES
MAX step 0.0014196517 0.0040000000 YES
-------------------------------------------------------------------------
........................................................
Max(Bonds) 0.0001 Max(Angles) 0.02
Max(Dihed) 0.08 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) 1.5044 -0.000037 0.0000 1.5044
2. B(C 2,C 1) 1.5320 -0.000072 0.0001 1.5321
3. B(C 3,C 2) 1.5420 -0.000098 0.0001 1.5422
4. B(C 4,C 3) 1.5036 0.000014 -0.0000 1.5035
5. B(C 5,C 4) 1.3432 -0.000034 0.0000 1.3432
6. B(C 6,C 3) 1.5579 -0.000035 0.0001 1.5580
7. B(C 7,C 6) 1.5093 -0.000056 0.0001 1.5094
8. B(C 8,C 7) 1.3430 -0.000035 0.0000 1.3430
9. B(C 9,C 6) 1.5170 -0.000036 0.0001 1.5171
10. B(C 9,C 0) 1.3478 -0.000014 0.0000 1.3478
11. B(H 10,C 0) 1.1036 -0.000019 0.0000 1.1036
12. B(H 11,C 1) 1.1120 0.000012 -0.0000 1.1120
13. B(H 12,C 1) 1.1156 0.000006 -0.0000 1.1156
14. B(H 13,C 2) 1.1128 0.000001 0.0000 1.1128
15. B(H 14,C 2) 1.1092 0.000006 -0.0000 1.1092
16. B(H 15,C 3) 1.1143 -0.000009 -0.0000 1.1143
17. B(H 16,C 4) 1.1073 -0.000009 -0.0000 1.1073
18. B(H 17,C 5) 1.1031 -0.000006 0.0000 1.1031
19. B(H 18,C 5) 1.1012 -0.000011 0.0000 1.1012
20. B(H 19,C 6) 1.1169 0.000000 -0.0000 1.1168
21. B(H 20,C 7) 1.1063 -0.000001 -0.0000 1.1063
22. B(H 21,C 8) 1.1031 -0.000005 0.0000 1.1031
23. B(H 22,C 8) 1.1011 -0.000009 0.0000 1.1012
24. B(H 23,C 9) 1.1032 -0.000001 0.0000 1.1032
25. A(C 1,C 0,H 10) 117.69 0.000014 -0.00 117.68
26. A(C 9,C 0,H 10) 119.17 0.000002 -0.00 119.17
27. A(C 1,C 0,C 9) 123.13 -0.000016 0.00 123.14
28. A(C 2,C 1,H 12) 110.30 0.000027 -0.01 110.30
29. A(C 0,C 1,H 12) 109.46 -0.000034 0.02 109.48
30. A(H 11,C 1,H 12) 104.85 -0.000014 0.01 104.86
31. A(C 2,C 1,H 11) 110.29 -0.000036 0.01 110.30
32. A(C 0,C 1,H 11) 109.81 0.000040 -0.02 109.79
33. A(C 0,C 1,C 2) 111.88 0.000015 -0.00 111.88
34. A(H 13,C 2,H 14) 106.55 -0.000000 -0.01 106.54
35. A(C 3,C 2,H 14) 109.58 0.000013 -0.01 109.58
36. A(C 1,C 2,H 14) 110.68 -0.000020 0.01 110.70
37. A(C 1,C 2,C 3) 111.69 -0.000001 0.01 111.70
38. A(C 1,C 2,H 13) 109.52 -0.000025 0.01 109.53
39. A(C 3,C 2,H 13) 108.66 0.000033 -0.01 108.65
40. A(C 6,C 3,H 15) 107.38 0.000018 -0.01 107.38
41. A(C 4,C 3,H 15) 108.48 -0.000013 0.01 108.49
42. A(C 4,C 3,C 6) 111.29 -0.000006 -0.01 111.28
43. A(C 2,C 3,C 4) 111.51 -0.000011 -0.00 111.51
44. A(C 2,C 3,C 6) 110.14 0.000012 0.00 110.15
45. A(C 2,C 3,H 15) 107.87 0.000002 0.00 107.87
46. A(C 5,C 4,H 16) 119.05 -0.000020 0.00 119.05
47. A(C 3,C 4,H 16) 115.23 0.000007 0.00 115.23
48. A(C 3,C 4,C 5) 125.73 0.000012 -0.00 125.72
49. A(C 4,C 5,H 18) 121.70 0.000018 -0.00 121.69
50. A(C 4,C 5,H 17) 121.27 -0.000018 0.01 121.28
51. A(H 17,C 5,H 18) 117.04 0.000000 -0.01 117.03
52. A(C 3,C 6,C 7) 111.17 -0.000004 -0.01 111.16
53. A(C 7,C 6,C 9) 110.33 0.000012 -0.01 110.32
54. A(C 3,C 6,C 9) 111.43 -0.000009 0.01 111.44
55. A(C 9,C 6,H 19) 108.20 -0.000002 -0.00 108.19
56. A(C 7,C 6,H 19) 107.47 -0.000007 0.01 107.48
57. A(C 3,C 6,H 19) 108.08 0.000011 0.01 108.09
58. A(C 8,C 7,H 20) 119.41 0.000018 -0.00 119.40
59. A(C 6,C 7,H 20) 115.11 -0.000006 0.00 115.11
60. A(C 6,C 7,C 8) 125.48 -0.000012 0.00 125.48
61. A(H 21,C 8,H 22) 117.06 -0.000008 -0.00 117.05
62. A(C 7,C 8,H 22) 121.65 0.000002 0.00 121.65
63. A(C 7,C 8,H 21) 121.29 0.000006 0.00 121.29
64. A(C 0,C 9,C 6) 124.30 -0.000006 0.00 124.31
65. A(C 6,C 9,H 23) 115.97 -0.000002 -0.00 115.97
66. A(C 0,C 9,H 23) 119.72 0.000009 -0.00 119.72
67. D(H 11,C 1,C 0,C 9) -136.75 0.000001 0.03 -136.72
68. D(H 12,C 1,C 0,C 9) 108.65 0.000015 0.02 108.67
69. D(H 11,C 1,C 0,H 10) 42.43 0.000005 0.01 42.44
70. D(C 2,C 1,C 0,H 10) 165.25 -0.000003 -0.00 165.25
71. D(C 2,C 1,C 0,C 9) -13.93 -0.000006 0.02 -13.91
72. D(C 3,C 2,C 1,H 11) 168.07 0.000041 -0.03 168.04
73. D(H 13,C 2,C 1,H 12) 163.00 -0.000005 -0.01 162.99
74. D(H 13,C 2,C 1,H 11) 47.65 0.000016 -0.02 47.62
75. D(H 13,C 2,C 1,C 0) -74.89 -0.000019 0.00 -74.89
76. D(C 3,C 2,C 1,C 0) 45.53 0.000005 -0.01 45.53
77. D(C 3,C 2,C 1,H 12) -76.58 0.000019 -0.02 -76.59
78. D(C 6,C 3,C 2,C 1) -61.20 -0.000009 0.01 -61.19
79. D(C 4,C 3,C 2,H 14) 51.70 0.000015 0.01 51.72
80. D(C 4,C 3,C 2,H 13) -64.35 -0.000011 0.03 -64.32
81. D(C 6,C 3,C 2,H 14) 175.78 0.000007 -0.00 175.78
82. D(C 6,C 3,C 2,H 13) 59.72 -0.000019 0.02 59.74
83. D(C 4,C 3,C 2,C 1) 174.73 -0.000001 0.03 174.75
84. D(H 16,C 4,C 3,C 6) -63.05 -0.000002 -0.06 -63.10
85. D(H 16,C 4,C 3,C 2) 60.38 -0.000000 -0.06 60.32
86. D(C 5,C 4,C 3,H 15) -0.74 -0.000009 -0.06 -0.80
87. D(C 5,C 4,C 3,C 6) 117.19 0.000002 -0.07 117.12
88. D(C 5,C 4,C 3,C 2) -119.39 0.000004 -0.08 -119.46
89. D(H 18,C 5,C 4,H 16) -0.13 0.000000 0.00 -0.13
90. D(H 18,C 5,C 4,C 3) 179.63 -0.000004 0.02 179.64
91. D(H 17,C 5,C 4,H 16) 179.58 0.000000 -0.00 179.57
92. D(H 17,C 5,C 4,C 3) -0.67 -0.000004 0.01 -0.65
93. D(C 9,C 6,C 3,C 2) 43.03 0.000014 -0.03 43.00
94. D(C 7,C 6,C 3,H 15) 49.35 -0.000000 -0.06 49.29
95. D(C 7,C 6,C 3,C 4) -69.24 0.000008 -0.06 -69.30
96. D(C 9,C 6,C 3,C 4) 167.23 0.000003 -0.04 167.19
97. D(C 7,C 6,C 3,C 2) 166.56 0.000019 -0.05 166.51
98. D(C 9,C 6,C 3,H 15) -74.18 -0.000005 -0.04 -74.22
99. D(H 20,C 7,C 6,C 9) 61.40 0.000001 -0.06 61.34
100. D(H 20,C 7,C 6,C 3) -62.75 0.000008 -0.05 -62.80
101. D(C 8,C 7,C 6,H 19) -0.52 0.000004 -0.08 -0.61
102. D(C 8,C 7,C 6,C 9) -118.28 0.000004 -0.08 -118.36
103. D(C 8,C 7,C 6,C 3) 117.57 0.000011 -0.07 117.50
104. D(H 22,C 8,C 7,H 20) 0.24 0.000003 -0.01 0.23
105. D(H 22,C 8,C 7,C 6) 179.91 -0.000001 0.01 179.92
106. D(H 21,C 8,C 7,H 20) 179.89 0.000001 -0.00 179.88
107. D(H 21,C 8,C 7,C 6) -0.44 -0.000003 0.01 -0.42
108. D(H 23,C 9,C 6,C 7) 42.54 0.000003 0.04 42.58
109. D(H 23,C 9,C 6,C 3) 166.54 -0.000001 0.02 166.57
110. D(C 0,C 9,C 6,H 19) 106.17 -0.000005 0.06 106.23
111. D(C 0,C 9,C 6,C 7) -136.51 -0.000009 0.06 -136.45
112. D(C 0,C 9,C 6,C 3) -12.51 -0.000012 0.04 -12.47
113. D(H 23,C 9,C 0,H 10) -0.90 0.000001 0.00 -0.90
114. D(H 23,C 9,C 0,C 1) 178.27 0.000005 -0.02 178.26
115. D(C 6,C 9,C 0,H 10) 178.13 0.000013 -0.02 178.11
116. D(C 6,C 9,C 0,C 1) -2.70 0.000016 -0.04 -2.74
----------------------------------------------------------------------------
Geometry step timings:
Preparation and reading OPT file: 0.000 s ( 0.994 %)
Internal coordinates : 0.000 s ( 1.265 %)
B/P matrices and projection : 0.002 s (34.914 %)
Hessian update/contruction : 0.000 s ( 5.352 %)
Making the step : 0.001 s (16.260 %)
Converting the step to Cartesian: 0.000 s ( 1.400 %)
Storing new data : 0.000 s ( 0.407 %)
Checking convergence : 0.000 s ( 0.474 %)
Final printing : 0.002 s (38.844 %)
Total time : 0.004 s
*******************************************************
*** FINAL ENERGY EVALUATION AT THE STATIONARY POINT ***
*** (AFTER 15 CYCLES) ***
*******************************************************
---------------------------------
CARTESIAN COORDINATES (ANGSTROEM)
---------------------------------
C 1.008899 2.317019 0.276471
C -0.458438 2.472724 0.569666
C -1.287219 1.341641 -0.047623
C -0.645991 -0.038067 0.204481
C -1.524459 -1.153102 -0.291150
C -2.044113 -2.136115 0.462372
C 0.767816 -0.099828 -0.447212
C 1.546060 -1.293097 0.051459
C 1.980921 -2.312520 -0.707077
C 1.547898 1.177944 -0.201526
H 1.662337 3.188766 0.452751
H -0.814006 3.458624 0.198132
H -0.615407 2.509428 1.673583
H -1.372023 1.499332 -1.145969
H -2.321439 1.349652 0.353295
H -0.510965 -0.156645 1.304158
H -1.746854 -1.132217 -1.375660
H -1.840838 -2.196309 1.544920
H -2.686260 -2.918961 0.029489
H 0.636570 -0.221780 -1.549593
H 1.762435 -1.292496 1.136387
H 1.781185 -2.345723 -1.791481
H 2.546313 -3.153376 -0.275977
H 2.627576 1.135106 -0.423898
----------------------------
CARTESIAN COORDINATES (A.U.)
----------------------------
NO LB ZA FRAG MASS X Y Z
0 C 6.0000 0 12.011 1.906542 4.378531 0.522455
1 C 6.0000 0 12.011 -0.866322 4.672771 1.076513
2 C 6.0000 0 12.011 -2.432491 2.535335 -0.089995
3 C 6.0000 0 12.011 -1.220746 -0.071936 0.386413
4 C 6.0000 0 12.011 -2.880809 -2.179048 -0.550194
5 C 6.0000 0 12.011 -3.862814 -4.036672 0.873757
6 C 6.0000 0 12.011 1.450963 -0.188647 -0.845109
7 C 6.0000 0 12.011 2.921630 -2.443600 0.097244
8 C 6.0000 0 12.011 3.743399 -4.370029 -1.336182
9 C 6.0000 0 12.011 2.925103 2.225991 -0.380830
10 H 1.0000 0 1.008 3.141361 6.025895 0.855575
11 H 1.0000 0 1.008 -1.538248 6.535852 0.374416
12 H 1.0000 0 1.008 -1.162950 4.742132 3.162614
13 H 1.0000 0 1.008 -2.592748 2.833326 -2.165567
14 H 1.0000 0 1.008 -4.386884 2.550472 0.667631
15 H 1.0000 0 1.008 -0.965585 -0.296016 2.464501
16 H 1.0000 0 1.008 -3.301075 -2.139580 -2.599621
17 H 1.0000 0 1.008 -3.478680 -4.150423 2.919476
18 H 1.0000 0 1.008 -5.076296 -5.516037 0.055727
19 H 1.0000 0 1.008 1.202943 -0.419103 -2.928306
20 H 1.0000 0 1.008 3.330520 -2.442463 2.147460
21 H 1.0000 0 1.008 3.365952 -4.432773 -3.385409
22 H 1.0000 0 1.008 4.811834 -5.959017 -0.521521
23 H 1.0000 0 1.008 4.965399 2.145040 -0.801051
--------------------------------
INTERNAL COORDINATES (ANGSTROEM)
--------------------------------
C 0 0 0 0.000000000000 0.00000000 0.00000000
C 1 0 0 1.504421336334 0.00000000 0.00000000
C 2 1 0 1.532080802617 111.88129518 0.00000000
C 3 2 1 1.542181733864 111.69705483 45.52554184
C 4 3 2 1.503548969722 111.50934781 174.75301233
C 5 4 3 1.343186644536 125.72215812 240.53619726
C 4 3 2 1.558002224289 110.14495308 298.81292030
C 7 4 3 1.509380017390 111.16341378 166.50605325
C 8 7 4 1.343020428609 125.48103667 117.49704895
C 1 2 3 1.347773537568 123.13751860 346.08548828
H 1 2 3 1.103629829055 117.68461437 165.24887137
H 2 1 3 1.111964702186 109.78737313 237.18967163
H 2 1 3 1.115625559373 109.48019339 122.58474232
H 3 2 1 1.112843317759 109.52819803 285.10701093
H 3 2 1 1.109239232096 110.69596073 167.92290583
H 4 3 2 1.114262778379 107.87402677 55.71856289
H 5 4 3 1.107274487938 115.22819064 60.31662006
H 6 5 4 1.103110720179 121.27741779 359.34705769
H 6 5 4 1.101176324376 121.69259624 179.64265077
H 7 4 3 1.116843976365 108.09298724 284.23781734
H 8 7 4 1.106294201842 115.11370743 297.20007776
H 9 8 7 1.103145005513 121.29359199 359.57618270
H 9 8 7 1.101160447016 121.65173422 179.92071816
H 10 1 2 1.103172051529 119.71654165 178.25587751
---------------------------
INTERNAL COORDINATES (A.U.)
---------------------------
C 0 0 0 0.000000000000 0.00000000 0.00000000
C 1 0 0 2.842944315700 0.00000000 0.00000000
C 2 1 0 2.895213131985 111.88129518 0.00000000
C 3 2 1 2.914301125738 111.69705483 45.52554184
C 4 3 2 2.841295781714 111.50934781 174.75301233
C 5 4 3 2.538254904913 125.72215812 240.53619726
C 4 3 2 2.944197519947 110.14495308 298.81292030
C 7 4 3 2.852314864881 111.16341378 166.50605325
C 8 7 4 2.537940802332 125.48103667 117.49704895
C 1 2 3 2.546922876549 123.13751860 346.08548828
H 1 2 3 2.085558130141 117.68461437 165.24887137
H 2 1 3 2.101308757719 109.78737313 237.18967163
H 2 1 3 2.108226775217 109.48019339 122.58474232
H 3 2 1 2.102969100530 109.52819803 285.10701093
H 3 2 1 2.096158365662 110.69596073 167.92290583
H 4 3 2 2.105651492358 107.87402677 55.71856289
H 5 4 3 2.092445537280 115.22819064 60.31662006
H 6 5 4 2.084577156531 121.27741779 359.34705769
H 6 5 4 2.080921678229 121.69259624 179.64265077
H 7 4 3 2.110529249649 108.09298724 284.23781734
H 8 7 4 2.090593065027 115.11370743 297.20007776
H 9 8 7 2.084641946423 121.29359199 359.57618270
H 9 8 7 2.080891674366 121.65173422 179.92071816
H 10 1 2 2.084693055985 119.71654165 178.25587751
---------------------
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 ... 4841
Total number of primitive shell pairs ... 18317
Primitive shell pairs kept ... 12119
la=0 lb=0: 1599 shell pairs
la=1 lb=0: 1813 shell pairs
la=1 lb=1: 541 shell pairs
la=2 lb=0: 528 shell pairs
la=2 lb=1: 310 shell pairs
la=2 lb=2: 50 shell pairs
Checking whether 4 symmetric matrices of dimension 210 fit in memory
:Max Core in MB = 4096.00
MB in use = 9.80
MB left = 4086.20
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= 506.692557573213 Eh
Diagonalization of the overlap matrix:
Smallest eigenvalue ... 6.294e-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 ... 104576
Total number of batches ... 1648
Average number of points per batch ... 63
Average number of grid points per atom ... 4357
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: 27.8 MB
************************************************************
* Program running with 10 parallel MPI-processes *
* working on a common directory *
************************************************************
-------------------------------------------------------------------------------
ORCA GUESS
Start orbitals & Density for SCF / CASSCF
-------------------------------------------------------------------------------
------------
SCF SETTINGS
------------
Hamiltonian:
Density Functional Method .... DFT(GTOs)
Exchange Functional Exchange .... PBE
PBE kappa parameter XKappa .... 0.804000
PBE mue parameter XMuePBE .... 0.219520
Correlation Functional Correlation .... PBE
PBE beta parameter CBetaPBE .... 0.066725
LDA part of GGA corr. LDAOpt .... PW91-LDA
Gradients option PostSCFGGA .... off
NL short-range parameter .... 6.400000
RI-approximation to the Coulomb term is turned on
Number of AuxJ basis functions .... 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 .... 506.6925575732 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: 12.7 MB
************************************************************
* Program running with 10 parallel MPI-processes *
* working on a common directory *
************************************************************
-------------------------------------------------------------------------------------------
ORCA LEAN-SCF
memory conserving SCF solver
-------------------------------------------------------------------------------------------
----------------------------------------D-I-I-S--------------------------------------------
Iteration Energy (Eh) Delta-E RMSDP MaxDP DIISErr Damp Time(sec)
-------------------------------------------------------------------------------------------
*** Starting incremental Fock matrix formation ***
*** Initializing SOSCF ***
---------------------------------------S-O-S-C-F--------------------------------------
Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec)
--------------------------------------------------------------------------------------
1 -388.6162893475082001 0.00e+00 5.14e-05 4.33e-04 5.60e-05 0.1
*** Restarting incremental Fock matrix formation ***
2 -388.6162915301360954 -2.18e-06 2.72e-05 1.57e-04 5.51e-05 0.1
3 -388.6162917638073395 -2.34e-07 8.33e-06 9.46e-05 1.65e-05 0.1
4 -388.6162917379892860 2.58e-08 6.08e-06 6.85e-05 4.45e-05 0.1
5 -388.6162917723919463 -3.44e-08 3.38e-06 2.36e-05 3.94e-06 0.1
6 -388.6162917667207921 5.67e-09 2.07e-06 1.55e-05 5.41e-06 0.1
**** Energy Check signals convergence ****
*****************************************************
* SUCCESS *
* SCF CONVERGED AFTER 6 CYCLES *
*****************************************************
**** ENERGY FILE WAS UPDATED (orca.en.tmp) ****
----------------
TOTAL SCF ENERGY
----------------
Total Energy : -388.61629177130476 Eh -10574.78691 eV
Components:
Nuclear Repulsion : 506.69255757321321 Eh 13787.80545 eV
Electronic Energy : -895.30884934451797 Eh -24362.59236 eV
One Electron Energy: -1527.61347918434149 Eh -41568.47607 eV
Two Electron Energy: 632.30462983982352 Eh 17205.88371 eV
Virial components:
Potential Energy : -772.47800584120046 Eh -21020.19519 eV
Kinetic Energy : 383.86171406989564 Eh 10445.40827 eV
Virial Ratio : 2.01238617326797
DFT components:
N(Alpha) : 37.000062314400 electrons
N(Beta) : 37.000062314400 electrons
N(Total) : 74.000124628799 electrons
E(X) : -56.309655205538 Eh
E(C) : -2.426985748182 Eh
E(XC) : -58.736640953720 Eh
---------------
SCF CONVERGENCE
---------------
Last Energy change ... -5.6712e-09 Tolerance : 1.0000e-08
Last MAX-Density change ... 1.5460e-05 Tolerance : 1.0000e-07
Last RMS-Density change ... 2.0652e-06 Tolerance : 5.0000e-09
Last DIIS Error ... 4.5354e-04 Tolerance : 5.0000e-07
Last Orbital Gradient ... 5.4093e-06 Tolerance : 1.0000e-05
Last Orbital Rotation ... 8.5513e-06 Tolerance : 1.0000e-05
----------------
ORBITAL ENERGIES
----------------
NO OCC E(Eh) E(eV)
0 2.0000 -9.909056 -269.6391
1 2.0000 -9.906649 -269.5736
2 2.0000 -9.901839 -269.4427
3 2.0000 -9.898887 -269.3624
4 2.0000 -9.898526 -269.3526
5 2.0000 -9.898127 -269.3417
6 2.0000 -9.895674 -269.2750
7 2.0000 -9.893933 -269.2276
8 2.0000 -9.890531 -269.1350
9 2.0000 -9.890325 -269.1294
10 2.0000 -0.765301 -20.8249
11 2.0000 -0.702361 -19.1122
12 2.0000 -0.695907 -18.9366
13 2.0000 -0.649079 -17.6623
14 2.0000 -0.635493 -17.2926
15 2.0000 -0.558471 -15.1968
16 2.0000 -0.541527 -14.7357
17 2.0000 -0.495068 -13.4715
18 2.0000 -0.489238 -13.3128
19 2.0000 -0.459165 -12.4945
20 2.0000 -0.437773 -11.9124
21 2.0000 -0.402345 -10.9484
22 2.0000 -0.396246 -10.7824
23 2.0000 -0.389108 -10.5882
24 2.0000 -0.378936 -10.3114
25 2.0000 -0.367417 -9.9979
26 2.0000 -0.358544 -9.7565
27 2.0000 -0.339073 -9.2267
28 2.0000 -0.325821 -8.8660
29 2.0000 -0.310291 -8.4434
30 2.0000 -0.310011 -8.4358
31 2.0000 -0.287875 -7.8335
32 2.0000 -0.281431 -7.6581
33 2.0000 -0.273507 -7.4425
34 2.0000 -0.228167 -6.2087
35 2.0000 -0.223938 -6.0937
36 2.0000 -0.212024 -5.7695
37 0.0000 -0.031379 -0.8539
38 0.0000 -0.020801 -0.5660
39 0.0000 -0.005131 -0.1396
40 0.0000 0.039897 1.0857
41 0.0000 0.040609 1.1050
42 0.0000 0.068550 1.8653
43 0.0000 0.070053 1.9062
44 0.0000 0.079840 2.1726
45 0.0000 0.085480 2.3260
46 0.0000 0.096581 2.6281
47 0.0000 0.098822 2.6891
*Only the first 10 virtual orbitals were printed.
********************************
* MULLIKEN POPULATION ANALYSIS *
********************************
-----------------------
MULLIKEN ATOMIC CHARGES
-----------------------
0 C : -0.100224
1 C : 0.071022
2 C : 0.019618
3 C : -0.087614
4 C : -0.001167
5 C : -0.045603
6 C : 0.022278
7 C : -0.022090
8 C : -0.048146
9 C : -0.020338
10 H : 0.003479
11 H : 0.022580
12 H : 0.028367
13 H : 0.014599
14 H : 0.017464
15 H : 0.002425
16 H : 0.001556
17 H : 0.022624
18 H : 0.028533
19 H : 0.011810
20 H : 0.005690
21 H : 0.022751
22 H : 0.030057
23 H : 0.000328
Sum of atomic charges: 0.0000000
--------------------------------
MULLIKEN REDUCED ORBITAL CHARGES
--------------------------------
0 C s : 3.182355 s : 3.182355
pz : 1.000778 p : 2.886005
px : 0.951393
py : 0.933833
dz2 : 0.003806 d : 0.031864
dxz : 0.004861
dyz : 0.003909
dx2y2 : 0.008345
dxy : 0.010943
1 C s : 2.935251 s : 2.935251
pz : 1.006233 p : 2.960623
px : 0.964982
py : 0.989407
dz2 : 0.008970 d : 0.033105
dxz : 0.005300
dyz : 0.003546
dx2y2 : 0.008422
dxy : 0.006867
2 C s : 3.018022 s : 3.018022
pz : 0.998569 p : 2.930141
px : 0.991392
py : 0.940180
dz2 : 0.008674 d : 0.032218
dxz : 0.003559
dyz : 0.005174
dx2y2 : 0.008502
dxy : 0.006310
3 C s : 3.116331 s : 3.116331
pz : 1.002206 p : 2.931343
px : 0.949529
py : 0.979608
dz2 : 0.009391 d : 0.039940
dxz : 0.005959
dyz : 0.005461
dx2y2 : 0.009315
dxy : 0.009815
4 C s : 3.150191 s : 3.150191
pz : 0.929255 p : 2.818976
px : 0.947165
py : 0.942557
dz2 : 0.009330 d : 0.032000
dxz : 0.004428
dyz : 0.006062
dx2y2 : 0.006376
dxy : 0.005805
5 C s : 3.126405 s : 3.126405
pz : 0.928746 p : 2.896304
px : 0.988748
py : 0.978810
dz2 : 0.007426 d : 0.022894
dxz : 0.003151
dyz : 0.005132
dx2y2 : 0.003067
dxy : 0.004119
6 C s : 3.025109 s : 3.025109
pz : 1.007905 p : 2.912268
px : 0.938344
py : 0.966019
dz2 : 0.009688 d : 0.040344
dxz : 0.005732
dyz : 0.005709
dx2y2 : 0.008902
dxy : 0.010312
7 C s : 3.164932 s : 3.164932
pz : 0.929258 p : 2.825026
px : 0.948203
py : 0.947565
dz2 : 0.009299 d : 0.032132
dxz : 0.003943
dyz : 0.006766
dx2y2 : 0.006164
dxy : 0.005960
8 C s : 3.127213 s : 3.127213
pz : 0.931110 p : 2.898098
px : 0.994568
py : 0.972419
dz2 : 0.007438 d : 0.022835
dxz : 0.002778
dyz : 0.005481
dx2y2 : 0.003089
dxy : 0.004049
9 C s : 3.170714 s : 3.170714
pz : 1.005016 p : 2.818710
px : 0.852133
py : 0.961562
dz2 : 0.003640 d : 0.030914
dxz : 0.002516
dyz : 0.006050
dx2y2 : 0.010649
dxy : 0.008058
10 H s : 0.974424 s : 0.974424
pz : 0.005003 p : 0.022096
px : 0.006956
py : 0.010138
11 H s : 0.955412 s : 0.955412
pz : 0.005992 p : 0.022008
px : 0.005108
py : 0.010909
12 H s : 0.949408 s : 0.949408
pz : 0.012807 p : 0.022225
px : 0.004537
py : 0.004882
13 H s : 0.963657 s : 0.963657
pz : 0.012683 p : 0.021744
px : 0.004850
py : 0.004211
14 H s : 0.960896 s : 0.960896
pz : 0.005900 p : 0.021640
px : 0.011849
py : 0.003890
15 H s : 0.977075 s : 0.977075
pz : 0.012786 p : 0.020500
px : 0.003887
py : 0.003827
16 H s : 0.976106 s : 0.976106
pz : 0.013321 p : 0.022338
px : 0.004892
py : 0.004125
17 H s : 0.954315 s : 0.954315
pz : 0.013402 p : 0.023062
px : 0.005130
py : 0.004529
18 H s : 0.948413 s : 0.948413
pz : 0.005776 p : 0.023054
px : 0.008008
py : 0.009269
19 H s : 0.967141 s : 0.967141
pz : 0.012811 p : 0.021048
px : 0.003947
py : 0.004290
20 H s : 0.972062 s : 0.972062
pz : 0.013408 p : 0.022247
px : 0.004932
py : 0.003907
21 H s : 0.954161 s : 0.954161
pz : 0.013441 p : 0.023088
px : 0.005190
py : 0.004456
22 H s : 0.946894 s : 0.946894
pz : 0.005767 p : 0.023049
px : 0.007347
py : 0.009935
23 H s : 0.977409 s : 0.977409
pz : 0.005210 p : 0.022263
px : 0.013392
py : 0.003662
*******************************
* LOEWDIN POPULATION ANALYSIS *
*******************************
----------------------
LOEWDIN ATOMIC CHARGES
----------------------
0 C : -0.044914
1 C : -0.048650
2 C : -0.032313
3 C : -0.032949
4 C : -0.021666
5 C : -0.068973
6 C : -0.036427
7 C : -0.019897
8 C : -0.069570
9 C : -0.040911
10 H : 0.028247
11 H : 0.036847
12 H : 0.037443
13 H : 0.027513
14 H : 0.030005
15 H : 0.030078
16 H : 0.026741
17 H : 0.024629
18 H : 0.027750
19 H : 0.036605
20 H : 0.028138
21 H : 0.024457
22 H : 0.028273
23 H : 0.029546
-------------------------------
LOEWDIN REDUCED ORBITAL CHARGES
-------------------------------
0 C s : 2.881208 s : 2.881208
pz : 0.991203 p : 3.079130
px : 1.027941
py : 1.059986
dz2 : 0.008353 d : 0.084576
dxz : 0.010540
dyz : 0.009766
dx2y2 : 0.025793
dxy : 0.030124
1 C s : 2.841857 s : 2.841857
pz : 1.053162 p : 3.120339
px : 1.031787
py : 1.035391
dz2 : 0.023817 d : 0.086454
dxz : 0.012444
dyz : 0.009248
dx2y2 : 0.023122
dxy : 0.017824
2 C s : 2.849925 s : 2.849925
pz : 1.056895 p : 3.098760
px : 1.036876
py : 1.004990
dz2 : 0.023179 d : 0.083628
dxz : 0.009222
dyz : 0.011591
dx2y2 : 0.021691
dxy : 0.017946
3 C s : 2.850041 s : 2.850041
pz : 1.050527 p : 3.082066
px : 1.009249
py : 1.022289
dz2 : 0.025894 d : 0.100842
dxz : 0.014591
dyz : 0.011685
dx2y2 : 0.023538
dxy : 0.025134
4 C s : 2.887676 s : 2.887676
pz : 1.051364 p : 3.048399
px : 0.974116
py : 1.022919
dz2 : 0.025476 d : 0.085591
dxz : 0.011362
dyz : 0.018417
dx2y2 : 0.014303
dxy : 0.016033
5 C s : 2.897787 s : 2.897787
pz : 1.050072 p : 3.106540
px : 1.016164
py : 1.040304
dz2 : 0.021190 d : 0.064645
dxz : 0.008613
dyz : 0.015853
dx2y2 : 0.007033
dxy : 0.011956
6 C s : 2.847428 s : 2.847428
pz : 1.048082 p : 3.086418
px : 1.014482
py : 1.023854
dz2 : 0.025922 d : 0.102582
dxz : 0.014106
dyz : 0.013006
dx2y2 : 0.022162
dxy : 0.027386
7 C s : 2.889935 s : 2.889935
pz : 1.053394 p : 3.044732
px : 0.966132
py : 1.025206
dz2 : 0.025381 d : 0.085230
dxz : 0.009808
dyz : 0.020130
dx2y2 : 0.014214
dxy : 0.015697
8 C s : 2.898210 s : 2.898210
pz : 1.050296 p : 3.106735
px : 1.011638
py : 1.044802
dz2 : 0.021327 d : 0.064625
dxz : 0.007345
dyz : 0.017104
dx2y2 : 0.007614
dxy : 0.011235
9 C s : 2.883388 s : 2.883388
pz : 1.001761 p : 3.073750
px : 1.031838
py : 1.040151
dz2 : 0.008258 d : 0.083773
dxz : 0.006208
dyz : 0.013791
dx2y2 : 0.030923
dxy : 0.024594
10 H s : 0.905016 s : 0.905016
pz : 0.014728 p : 0.066737
px : 0.022761
py : 0.029248
11 H s : 0.898697 s : 0.898697
pz : 0.015692 p : 0.064456
px : 0.015224
py : 0.033540
12 H s : 0.898370 s : 0.898370
pz : 0.038746 p : 0.064187
px : 0.013136
py : 0.012305
13 H s : 0.907901 s : 0.907901
pz : 0.039008 p : 0.064586
px : 0.012397
py : 0.013181
14 H s : 0.904947 s : 0.904947
pz : 0.015776 p : 0.065048
px : 0.036693
py : 0.012579
15 H s : 0.905142 s : 0.905142
pz : 0.039872 p : 0.064780
px : 0.012551
py : 0.012357
16 H s : 0.907745 s : 0.907745
pz : 0.039782 p : 0.065514
px : 0.014015
py : 0.011717
17 H s : 0.908823 s : 0.908823
pz : 0.040344 p : 0.066548
px : 0.014460
py : 0.011744
18 H s : 0.905478 s : 0.905478
pz : 0.016227 p : 0.066772
px : 0.023658
py : 0.026888
19 H s : 0.898477 s : 0.898477
pz : 0.039896 p : 0.064918
px : 0.012338
py : 0.012684
20 H s : 0.906042 s : 0.906042
pz : 0.040260 p : 0.065821
px : 0.014207
py : 0.011354
21 H s : 0.908947 s : 0.908947
pz : 0.040461 p : 0.066596
px : 0.014747
py : 0.011389
22 H s : 0.904928 s : 0.904928
pz : 0.016192 p : 0.066800
px : 0.021677
py : 0.028931
23 H s : 0.903094 s : 0.903094
pz : 0.015338 p : 0.067360
px : 0.040847
py : 0.011175
*****************************
* 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 6.1002 6.0000 -0.1002 4.0138 4.0138 0.0000
1 C 5.9290 6.0000 0.0710 3.9843 3.9843 0.0000
2 C 5.9804 6.0000 0.0196 4.0402 4.0402 0.0000
3 C 6.0876 6.0000 -0.0876 4.0078 4.0078 0.0000
4 C 6.0012 6.0000 -0.0012 4.0329 4.0329 0.0000
5 C 6.0456 6.0000 -0.0456 3.9400 3.9400 0.0000
6 C 5.9777 6.0000 0.0223 3.8579 3.8579 0.0000
7 C 6.0221 6.0000 -0.0221 4.0390 4.0390 0.0000
8 C 6.0481 6.0000 -0.0481 3.9403 3.9403 0.0000
9 C 6.0203 6.0000 -0.0203 3.9466 3.9466 0.0000
10 H 0.9965 1.0000 0.0035 0.9809 0.9809 0.0000
11 H 0.9774 1.0000 0.0226 0.9769 0.9769 0.0000
12 H 0.9716 1.0000 0.0284 0.9796 0.9796 -0.0000
13 H 0.9854 1.0000 0.0146 0.9840 0.9840 0.0000
14 H 0.9825 1.0000 0.0175 0.9813 0.9813 0.0000
15 H 0.9976 1.0000 0.0024 0.9911 0.9911 0.0000
16 H 0.9984 1.0000 0.0016 0.9871 0.9871 0.0000
17 H 0.9774 1.0000 0.0226 0.9846 0.9846 0.0000
18 H 0.9715 1.0000 0.0285 0.9742 0.9742 0.0000
19 H 0.9882 1.0000 0.0118 0.9940 0.9940 -0.0000
20 H 0.9943 1.0000 0.0057 0.9872 0.9872 0.0000
21 H 0.9772 1.0000 0.0228 0.9858 0.9858 0.0000
22 H 0.9699 1.0000 0.0301 0.9743 0.9743 0.0000
23 H 0.9997 1.0000 0.0003 0.9859 0.9859 0.0000
Mayer bond orders larger than 0.100000
B( 0-C , 1-C ) : 1.0369 B( 0-C , 9-C ) : 1.9090 B( 0-C , 10-H ) : 0.9523
B( 1-C , 2-C ) : 1.0986 B( 1-C , 11-H ) : 0.9173 B( 1-C , 12-H ) : 0.9062
B( 2-C , 3-C ) : 1.0350 B( 2-C , 13-H ) : 0.9243 B( 2-C , 14-H ) : 0.9287
B( 3-C , 4-C ) : 1.0275 B( 3-C , 6-C ) : 0.9816 B( 3-C , 15-H ) : 0.9117
B( 4-C , 5-C ) : 2.0055 B( 4-C , 16-H ) : 0.9437 B( 5-C , 17-H ) : 0.9450
B( 5-C , 18-H ) : 0.9387 B( 6-C , 7-C ) : 1.0176 B( 6-C , 9-C ) : 0.9738
B( 6-C , 19-H ) : 0.8814 B( 7-C , 8-C ) : 1.9972 B( 7-C , 20-H ) : 0.9500
B( 8-C , 21-H ) : 0.9443 B( 8-C , 22-H ) : 0.9403 B( 9-C , 23-H ) : 0.9580
-------
TIMINGS
-------
Total SCF time: 0 days 0 hours 0 min 1 sec
Total time .... 1.203 sec
Sum of individual times .... 1.100 sec ( 91.5%)
SCF preparation .... 0.425 sec ( 35.4%)
Fock matrix formation .... 0.582 sec ( 48.4%)
Startup .... 0.001 sec ( 0.3% of F)
Split-RI-J .... 0.230 sec ( 39.6% of F)
XC integration .... 0.409 sec ( 70.2% of F)
XC Preparation .... 0.000 sec ( 0.0% of XC)
Basis function eval. .... 0.138 sec ( 33.9% of XC)
Density eval. .... 0.082 sec ( 20.1% of XC)
XC-Functional eval. .... 0.022 sec ( 5.4% of XC)
XC-Potential eval. .... 0.087 sec ( 21.4% of XC)
Diagonalization .... 0.000 sec ( 0.0%)
Density matrix formation .... 0.006 sec ( 0.5%)
Total Energy calculation .... 0.004 sec ( 0.3%)
Population analysis .... 0.032 sec ( 2.7%)
Orbital Transformation .... 0.007 sec ( 0.6%)
Orbital Orthonormalization .... 0.000 sec ( 0.0%)
DIIS solution .... 0.008 sec ( 0.7%)
SOSCF solution .... 0.036 sec ( 3.0%)
Finished LeanSCF after 1.2 sec
Maximum memory used throughout the entire LEANSCF-calculation: 14.3 MB
-------------------------------------------------------------------------------
DFT DISPERSION CORRECTION
DFTD4 V3.4.0
-------------------------------------------------------------------------------
The PBE functional is recognized
Active option DFTDOPT ... 5
------------------------- ----------------
Dispersion correction -0.024774685
------------------------- ----------------
------------------------- --------------------
FINAL SINGLE POINT ENERGY -388.641066456016
------------------------- --------------------
*** 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 ... 0.138085 0.042849 -0.020160
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 : -388.6162917713047591 Eh
Basis : AO
X Y Z
Electronic contribution: 1.693439475 0.767224913 -0.231400436
Nuclear contribution : -1.796023637 -0.557315384 0.262216715
-----------------------------------------
Total Dipole Moment : -0.102584163 0.209909529 0.030816279
-----------------------------------------
Magnitude (a.u.) : 0.235658999
Magnitude (Debye) : 0.598997573
--------------------
Rotational spectrum
--------------------
Rotational constants in cm-1: 0.055175 0.039383 0.024755
Rotational constants in MHz : 1654.102557 1180.685309 742.137510
Dipole components along the rotational axes:
x,y,z [a.u.] : 0.208936 0.108799 -0.006602
x,y,z [Debye]: 0.531074 0.276545 -0.016780
Dipole moment calculation done in 0.0 sec
Maximum memory used throughout the entire PROP-calculation: 11.3 MB
--------------------------------
SUGGESTED CITATIONS FOR THIS RUN
--------------------------------
Below you find a list of papers that are relevant to this ORCA run
We neither can nor want to force you to cite these papers, but we appreciate if you do
You receive ORCA, which is the product of decades of hard work by many enthusiastic individuals, for free
The only thing we kindly ask in return is that you cite our papers,
We deeply appreciate it, if you show your appreciation for ORCA by not just citing the generic ORCA reference.
Please note that relegating all ORCA citations to the supporting information does *not* help us.
SI sections are not indexed - citations you put there will not count into any citation statistics
But we need these citations in order to attract the funding resources that allow us to do what we are doing
Therefore, if you are a happy ORCA user, please consider citing a few of the papers listed below in the main body of your paper
In addition to the list printed below, the program has created the file orca.bibtex that contains the list in bibtex format
You can import this file easily into all common literature databanks and citation aid programs
List of essential papers. We consider these as the minimum necessary citations
1. Neese, F.
Software update: the ORCA program system, version 6.0
WIRES Comput. Molec. Sci. 2025 15(1), e70019
doi.org/10.1002/wcms.7019
List of papers to cite with high priority. The work reported in these papers was absolutely
necessary for this run to complete.
Our perspective: the developers of density functionals and basis sets usually get cited in chemistry papers
Good! But without the algorithms to do something with them, the functionals or basis sets would not do anything.
Hence, in our opinion, the algorithm design and method developments papers are equally worthy of getting cited
1. Neese, F.
An improvement of the resolution of the identity approximation for the formation of the Coulomb matrix
J. Comp. Chem. 2003 24(14), 1740-1747
doi.org/10.1002/jcc.10318
2. Caldeweyher, E.; Bannwarth, C.; Grimme, S.
Extension of the D3 dispersion coefficient model
J. Chem. Phys. 2017 147 , 034112
doi.org/10.1063/1.4993215
3. Caldeweyher, E.; Ehlert, S.; Hansen, A.; Neugebauer, H.; Spicher, S.; Bannwarth, C.; Grimme, S.
A generally applicable atomic-charge dependent London dispersion correction
J. Chem. Phys. 2019 150 , 154122
doi.org/10.1063/1.5090222
4. Caldeweyher, E.; Mewes, J.; Ehlert, S.; Grimme, S.
Extension and evaluation of the D4 London-dispersion model for periodic systems
Phys. Chem. Chem. Phys. 2020 22(16), 8499-8512
doi.org/10.1039/D0CP00502A
5. Neese, F.
The SHARK Integral Generation and Digestion System
J. Comp. Chem. 2022 44(3), 381
doi.org/10.1002/jcc.26942
6. Wittmann, L.; Gordiy, I.; Friede, M.; Helmich-Paris, B.; Grimme, S.; Hansen, A.; Bursch, M.
Extension of the D3 and D4 London Dispersion Corrections to the full Actinides Series
Phys. Chem. Chem. Phys. 2024 26(32), 21379-21394
doi.org/10.1039/D4CP01514B
List of suggested additional citations. These are papers that are important in the 'surrounding' of
of this run, or papers that preceded the highly important papers. If you like your results we are grateful for a citation.
1. Neese, F.
The ORCA program system
WIRES Comput. Molec. Sci. 2012 2(1), 73-78
doi.org/10.1002/wcms.81
2. Neese, F.
Software update: the ORCA program system, version 4.0
WIRES Comput. Molec. Sci. 2018 8(1), 1-6
doi.org/10.1002/wcms.1327
3. Neese, F.; Wennmohs, F.; Becker, U.; Riplinger, C.
The ORCA quantum chemistry program package
J. Chem. Phys. 2020 152(22), 224108
doi.org/10.1063/5.0004608
4. Neese, F.
Software update: The ORCA program system—Version 5.0
WIRES Comput. Molec. Sci. 2022 12(1), e1606
doi.org/10.1002/wcms.1606
List of optional additional citations
1. Neese, F.
Approximate second-order SCF convergence for spin unrestricted wavefunctions
Chem. Phys. Lett. 2000 325(1-3), 93-98
doi.org/10.1016/s0009-2614(00)00662-x
Timings for individual modules:
Sum of individual times ... 81.637 sec (= 1.361 min)
Startup calculation ... 16.643 sec (= 0.277 min) 20.4 %
SCF iterations ... 41.889 sec (= 0.698 min) 51.3 %
Property calculations ... 0.682 sec (= 0.011 min) 0.8 %
SCF Gradient evaluation ... 22.340 sec (= 0.372 min) 27.4 %
Geometry relaxation ... 0.082 sec (= 0.001 min) 0.1 %
****ORCA TERMINATED NORMALLY****
TOTAL RUN TIME: 0 days 0 hours 1 minutes 32 seconds 283 msec
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