kilian/nmrproject
1
0
Fork 0
Code Issues Pull Requests Actions Packages Projects Releases Wiki Activity
Files
ef503564d569ae5577bbadcfa7ddc30fecb6fbd2
nmrproject/Butadien/p_{0,16}/orca_opt.out
T

11220 lines
584 KiB
Plaintext
Raw Blame History

*****************
* O R C A *
*****************
#,
###
####
#####
######
########,
,,################,,,,,
,,#################################,,
,,##########################################,,
,#########################################, ''#####,
,#############################################,, '####,
,##################################################,,,,####,
,###########'''' ''''###############################
,#####'' ,,,,##########,,,, '''####''' '####
,##' ,,,,###########################,,, '##
' ,,###'''' '''############,,,
,,##'' '''############,,,, ,,,,,,###''
,#'' '''#######################'''
' ''''####''''
,#######, #######, ,#######, ##
,#' '#, ## ## ,#' '#, #''# ,####, ,#,
## ## ## ,#' ## #' '# #' ,# #
## ## ####### ## ,######, #####, #
'#, ,#' ## ## '#, ,#' ,# #, #, # #
'#######' ## ## '#######' #' '# '####' # #
#########################################################
# -***- #
# Department of theory and spectroscopy #
# #
# Frank Neese #
# #
# Directorship, Architecture, Infrastructure #
# SHARK, DRIVERS #
# Core code/Algorithms in most modules #
# #
# Max Planck Institute fuer Kohlenforschung #
# Kaiser Wilhelm Platz 1 #
# D-45470 Muelheim/Ruhr #
# Germany #
# #
# All rights reserved #
# -***- #
#########################################################
Program Version 6.1.0 - RELEASE -
(GIT: $679e74b$)
($2025-06-10 18:02:51 +0200$)
With contributions from (in alphabetic order):
[Max-Planck-Institut fuer Kohlenforschung]
Daniel Aravena : Magnetic Suceptibility
Michael Atanasov : Ab Initio Ligand Field Theory (pilot matlab implementation)
Alexander A. Auer : GIAO ZORA, VPT2 properties, NMR spectrum
Ute Becker : All parallelization in ORCA, NUMFREQ, NUMCALC
Giovanni Bistoni : ED, misc. LED, open-shell LED, HFLD
Dmytro Bykov : pre 5.0 version of the SCF Hessian
Marcos Casanova-Páez : Triplet and SCS-CIS(D). UHF-(DLPNO)-IP/EA/STEOM-CCSD. UHF-CVS-IP/STEOM-CCSD
Vijay G. Chilkuri : MRCI spin determinant printing, contributions to CSF-ICE
Pauline Colinet : FMM embedding
Dipayan Datta : RHF DLPNO-CCSD density
Achintya Kumar Dutta : EOM-CC, STEOM-CC
Nicolas Foglia : Exact transition moments, OPA infrastructure, MCD improvements
Dmitry Ganyushin : Spin-Orbit,Spin-Spin,Magnetic field MRCI
Miquel Garcia-Rates : C-PCM and meta-GGA Hessian, CCSD/C-PCM, Gaussian charge scheme
Tiago L. C. Gouveia : GS-ROHF, GS-ROCIS
Yang Guo : DLPNO-NEVPT2, F12-NEVPT2, CIM, IAO-localization
Andreas Hansen : Spin unrestricted coupled pair/coupled cluster methods
Ingolf Harden : AUTO-CI MPn and infrastructure
Benjamin Helmich-Paris : MC-RPA, TRAH-(SCF,CASSCF), AVAS, COSX integrals, SCF dyn. polar., MC-PDFT, srDFT
Lee Huntington : MR-EOM, pCC
Robert Izsak : Overlap fitted RIJCOSX, COSX-SCS-MP3, EOM
Riya Kayal : Wick's Theorem for AUTO-CI, AUTO-CI UHF-CCSDT
Emily Kempfer : AUTO-CI RHF CISDT and CCSDT, approximate NEVPT4
Christian Kollmar : KDIIS, OOCD, Brueckner-CCSD(T), CCSD density, CASPT2, CASPT2-K, improved NEVPT2
Axel Koslowski : Symmetry handling
Simone Kossmann : meta-GGA functionals, TD-DFT gradient, OOMP2, (MP2 Hessian; deprecated post 5.0)
Lucas Lang : DCDCAS, Hyperfine gauge corrections, ICE-SOC+SSC
Marvin Lechner : AUTO-CI (C++ implementation), FIC-MRCC
Spencer Leger : CASSCF response
Dagmar Lenk : GEPOL surface, SMD, ORCA-2-JSON
Dimitrios Liakos : Extrapolation schemes; Compound Job, Property file
Dimitrios Manganas : Further ROCIS development; embedding schemes. LFT, Crystal Embedding
Dimitrios Pantazis : SARC Basis sets
Anastasios Papadopoulos: AUTO-CI, single reference methods and gradients
Taras Petrenko : pre 6.0 DFT Hessian and TD-DFT gradient, ECA, NRVS
Petra Pikulova : Analytic Raman intensities
Peter Pinski : DLPNO-MP2, DLPNO-MP2 Gradient
Shashank Vittal Rao : ES-AILFT, MagRelax
Christoph Reimann : Effective Core Potentials
Marius Retegan : Local ZFS, SOC
Christoph Riplinger : Optimizer, TS searches, QM/MM, DLPNO-CCSD(T), (RO)-DLPNO pert. Triples
Michael Roemelt : Original ROCIS implementation, recursive CI coupling coefficients
Masaaki Saitow : Open-shell DLPNO-CCSD energy and density
Barbara Sandhoefer : DKH picture change effects
Yorick L. A. Schmerwitz: GMF and freeze-and-release deltaSCF, NEB S-IDPP initial path
Kantharuban Sivalingam : CASSCF convergence/infrastructure, NEVPT2, NEVPT3, NEVPT4(SD), FIC-MRCI and CEPA variants
Bernardo de Souza : ESD, SOC TD-DFT
Georgi L. Stoychev : AutoAux, RI-MP2 NMR, DLPNO-MP2 response, X2C
Van Anh Tran : RI-MP2 g-tensors
Willem Van den Heuvel : Paramagnetic NMR
Zikuan Wang : NOTCH, Electric field optimization
Frank Wennmohs : Technical directorship and infrastructure
Hang Xu : AUTO-CI-Response properties
[FACCTs GmbH]
Markus Bursch, Nicolas Foglia, Miquel Garcia-Rates, Ingolf Harden, Hagen Neugebauer, Anastasios Papadopoulos,
Christoph Riplinger, Bernardo de Souza, Georgi L. Stoychev
APM, various basis sets, CI-OPT, improved COSX, DLPNO-Multilevel,
DOCKER, DRACO, updates on ESD, Fragmentator, GOAT, IRC, LR-CPCM, L-BFGS, MBIS, meta-GGA TD-DFT gradient, ML-optimized integration grids,
MM, NACMEs, nearIR, NEB, NEB-TS, NL-DFT gradient (VV10), 2- and 3-layer-ONIOM, interface openCOSMO-RS, QMMM,
Crystal-QMMM, RESP, rigid body optimization, SF, symmetry and pop. for TD-DFT, various functionals, SOLVATOR
[Other institutions]
V. Asgeirsson : NEB
Christoph Bannwarth : sTDA-DFT, sTD-DFT, PBEh-3c, B97-3c, D3
Giovanni Bistoni : ETS/NOCV, ADLD/ADEX, COVALED
Martin Brehm : Molecular dynamics
Ronald Cardenas : ETS/NOCV
Martina Colucci : COVALED
Sebastian Ehlert : rSCAN, r2SCAN, r2SCAN-3c, D4, dhf basis sets
Marvin Friede : D4 for Fr, Ra, Ac-Lr
Lars Goerigk : TD-DFT with DH, B97 family of functionals
Stefan Grimme : VdW corrections, initial TS optimization, DFT functionals, gCP, sTDA/sTD-DF
Waldemar Hujo : DFT-NL
H. Jonsson : NEB
Holger Kruse : gCP
Marcel Mueller : wB97X-3c, vDZP basis set
Hagen Neugebauer : wr2SCAN, Native XTB
Gianluca Regni : ADLD/ADEX
Tobias Risthaus : pre 6.0 range-separated hybrid DFT and stability analysis
Lukas Wittmann : regularized MP2, r2SCAN double-hybrids, wr2SCAN
We gratefully acknowledge several colleagues who have allowed us to
interface, adapt or use parts of their codes:
Ed Valeev, F. Pavosevic, A. Kumar : LibInt (2-el integral package), F12 methods
Garnet Chan, S. Sharma, J. Yang, R. Olivares : DMRG
Ulf Ekstrom : XCFun DFT Library
Mihaly Kallay : mrcc (arbitrary order and MRCC methods)
Frank Weinhold : gennbo (NPA and NBO analysis)
Simon Mueller : openCOSMO-RS
Christopher J. Cramer and Donald G. Truhlar : smd solvation model
S Lehtola, MJT Oliveira, MAL Marques : LibXC Library
Liviu Ungur et al : ANISO software
Your calculation uses the libint2 library for the computation of 2-el integrals
For citations please refer to: http://libint.valeyev.net
Your ORCA version has been built with support for libXC version: 7.0.0
For citations please refer to: https://libxc.gitlab.io
This ORCA versions uses:
CBLAS interface : Fast vector & matrix operations
LAPACKE interface : Fast linear algebra routines
SCALAPACK package : Parallel linear algebra routines
Shared memory : Shared parallel matrices
BLAS/LAPACK : OpenBLAS 0.3.29 USE64BITINT DYNAMIC_ARCH NO_AFFINITY SapphireRapids SINGLE_THREADED
Core in use : SapphireRapids
Copyright (c) 2011-2014, The OpenBLAS Project
***********************************
* Starting time: Thu Aug 27 14:12:09 2026
* Host name: algochem-pc1
* Process ID: 68067
* Working dir.: /home/kilian/NMRProject/Butadien/p_{0,16}
***********************************
***************************************
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) 1.3291 0.781372
2. B(C 2,C 1) 1.4770 0.453912
3. B(C 3,C 2) 1.4979 0.420335
4. B(C 4,C 3) 1.3533 0.714904
5. B(C 5,C 4) 1.5026 0.413100
6. B(C 6,C 5) 1.4701 0.465456
7. B(C 7,C 6) 1.3279 0.784953
8. B(C 8,C 5) 1.4975 0.420987
9. B(C 9,C 8) 1.4876 0.436551
10. B(C 9,C 2) 1.5123 0.398687
11. B(H 10,C 0) 1.1049 0.340974
12. B(H 11,C 0) 1.0845 0.367421
13. B(H 12,C 1) 1.0840 0.368128
14. B(H 13,C 2) 1.1163 0.326908
15. B(H 14,C 3) 1.0811 0.372109
16. B(H 15,C 4) 1.0659 0.393434
17. B(H 16,C 5) 1.1325 0.308084
18. B(H 17,C 6) 1.0847 0.367210
19. B(H 18,C 7) 1.1028 0.343600
20. B(H 19,C 7) 1.0857 0.365827
21. B(H 20,C 8) 1.1251 0.316563
22. B(H 21,C 8) 1.1260 0.315523
23. B(H 22,C 9) 1.1227 0.319340
24. B(H 23,C 9) 1.1049 0.340957
25. A(C 1,C 0,H 10) 122.1939 0.363681
26. A(H 10,C 0,H 11) 114.1962 0.289272
27. A(C 1,C 0,H 11) 123.6099 0.368365
28. A(C 0,C 1,H 12) 117.1581 0.368486
29. A(C 2,C 1,H 12) 118.5463 0.336156
30. A(C 0,C 1,C 2) 124.2956 0.427837
31. A(C 9,C 2,H 13) 112.3766 0.322639
32. A(C 3,C 2,C 9) 104.6395 0.374953
33. A(C 1,C 2,H 13) 105.7995 0.329601
34. A(C 3,C 2,H 13) 110.8281 0.325452
35. A(C 1,C 2,C 9) 111.2453 0.379971
36. A(C 1,C 2,C 3) 112.0994 0.383474
37. A(C 4,C 3,H 14) 122.0843 0.363586
38. A(C 2,C 3,C 4) 114.4067 0.415360
39. A(C 2,C 3,H 14) 123.5091 0.332486
40. A(C 5,C 4,H 15) 124.2700 0.334609
41. A(C 3,C 4,H 15) 121.6201 0.367072
42. A(C 3,C 4,C 5) 114.1099 0.414081
43. A(C 4,C 5,C 8) 110.2966 0.377362
44. A(C 8,C 5,H 16) 111.0512 0.322381
45. A(C 6,C 5,H 16) 105.0236 0.327747
46. A(C 4,C 5,H 16) 106.3917 0.321385
47. A(C 4,C 5,C 6) 112.1207 0.383991
48. A(C 6,C 5,C 8) 111.7193 0.385256
49. A(C 7,C 6,H 17) 117.1455 0.368618
50. A(C 5,C 6,H 17) 117.8886 0.337424
51. A(C 5,C 6,C 7) 124.9659 0.430121
52. A(C 6,C 7,H 19) 123.5289 0.368379
53. A(C 6,C 7,H 18) 122.2315 0.364443
54. A(H 18,C 7,H 19) 114.2396 0.289422
55. A(C 5,C 8,C 9) 110.9773 0.380988
56. A(H 20,C 8,H 21) 107.3279 0.279261
57. A(C 9,C 8,H 21) 110.9005 0.325581
58. A(C 5,C 8,H 21) 106.4050 0.323645
59. A(C 9,C 8,H 20) 112.7326 0.325757
60. A(C 5,C 8,H 20) 108.2175 0.323820
61. A(C 2,C 9,C 8) 111.1326 0.377414
62. A(H 22,C 9,H 23) 111.7354 0.283012
63. A(C 8,C 9,H 23) 114.2324 0.329769
64. A(C 2,C 9,H 23) 106.3742 0.324875
65. A(C 8,C 9,H 22) 107.8254 0.326226
66. A(C 2,C 9,H 22) 105.1942 0.321404
67. D(H 12,C 1,C 0,H 10) -0.0003 0.043900
68. D(C 2,C 1,C 0,H 11) -0.0059 0.043900
69. D(C 2,C 1,C 0,H 10) 179.9995 0.043900
70. D(H 12,C 1,C 0,H 11) 179.9943 0.043900
71. D(C 3,C 2,C 1,C 0) 116.7665 0.015192
72. D(C 9,C 2,C 1,C 0) -0.0113 0.015192
73. D(H 13,C 2,C 1,C 0) -122.3213 0.015192
74. D(C 9,C 2,C 1,H 12) 179.9885 0.015192
75. D(C 3,C 2,C 1,H 12) -63.2337 0.015192
76. D(H 14,C 3,C 2,C 9) 122.7832 0.013064
77. D(H 14,C 3,C 2,C 1) 2.1005 0.013064
78. D(C 4,C 3,C 2,C 1) -177.8997 0.013064
79. D(C 4,C 3,C 2,C 9) -57.2170 0.013064
80. D(C 4,C 3,C 2,H 13) 64.1388 0.013064
81. D(C 5,C 4,C 3,C 2) -0.0040 0.036127
82. D(H 15,C 4,C 3,H 14) -0.0043 0.036127
83. D(H 15,C 4,C 3,C 2) 179.9959 0.036127
84. D(C 5,C 4,C 3,H 14) 179.9959 0.036127
85. D(C 8,C 5,C 4,H 15) -126.2169 0.012632
86. D(C 8,C 5,C 4,C 3) 53.7829 0.012632
87. D(C 6,C 5,C 4,H 15) -1.0302 0.012632
88. D(H 16,C 5,C 4,C 3) -66.7477 0.012632
89. D(C 6,C 5,C 4,C 3) 178.9696 0.012632
90. D(H 17,C 6,C 5,C 8) 179.9608 0.015972
91. D(H 17,C 6,C 5,C 4) 55.5605 0.015972
92. D(C 7,C 6,C 5,H 16) 120.4412 0.015972
93. D(C 7,C 6,C 5,C 8) -0.0393 0.015972
94. D(C 7,C 6,C 5,C 4) -124.4396 0.015972
95. D(H 19,C 7,C 6,C 5) -0.0166 0.044345
96. D(H 18,C 7,C 6,H 17) -0.0015 0.044345
97. D(H 18,C 7,C 6,C 5) 179.9986 0.044345
98. D(H 19,C 7,C 6,H 17) 179.9832 0.044345
99. D(H 20,C 8,C 5,H 16) -51.5173 0.014021
100. D(H 20,C 8,C 5,C 6) 65.3738 0.014021
101. D(H 20,C 8,C 5,C 4) -169.2114 0.014021
102. D(C 9,C 8,C 5,H 16) 72.6691 0.014021
103. D(C 9,C 8,C 5,C 6) -170.4398 0.014021
104. D(C 9,C 8,C 5,C 4) -45.0250 0.014021
105. D(H 22,C 9,C 8,H 21) -15.4010 0.015060
106. D(H 22,C 9,C 8,H 20) -135.7765 0.015060
107. D(H 22,C 9,C 8,C 5) 102.6457 0.015060
108. D(C 2,C 9,C 8,H 20) 109.4239 0.015060
109. D(C 2,C 9,C 8,C 5) -12.1539 0.015060
110. D(H 22,C 9,C 2,H 13) -173.9575 0.012614
111. D(H 22,C 9,C 2,C 3) -53.6286 0.012614
112. D(C 2,C 9,C 8,H 21) -130.2005 0.015060
113. D(H 22,C 9,C 2,C 1) 67.6198 0.012614
114. D(C 8,C 9,C 2,H 13) -57.5309 0.012614
115. D(C 8,C 9,C 2,C 3) 62.7979 0.012614
116. D(C 8,C 9,C 2,C 1) -175.9537 0.012614
-----------------------------------------------------------------
Number of atoms .... 24
Number of degrees of freedom .... 116
*************************************************************
* GEOMETRY OPTIMIZATION CYCLE 1 *
*************************************************************
---------------------------------
CARTESIAN COORDINATES (ANGSTROEM)
---------------------------------
C -3.475059 0.778258 0.040390
C -2.624175 0.277714 -0.849571
C -1.170742 0.140427 -0.625637
C -0.730350 -1.291140 -0.644807
C 0.587941 -1.473999 -0.399519
C 1.349298 -0.201580 -0.156286
C 2.769544 -0.452182 0.129045
C 3.413697 -0.032949 1.211903
C 0.697362 0.593867 0.932142
C -0.777661 0.642911 0.745501
H -4.557367 0.864992 -0.164046
H -3.177892 1.134624 1.020636
H -3.035145 -0.047834 -1.798346
H -0.680944 0.717409 -1.446227
H -1.398851 -2.118694 -0.837091
H 1.024144 -2.446458 -0.385572
H 1.342517 0.367085 -1.135600
H 3.339871 -1.022296 -0.596367
H 4.482220 -0.247272 1.380489
H 2.944780 0.544688 2.002604
H 1.167459 1.615856 0.950737
H 0.962986 0.084873 1.900741
H -1.239780 -0.081563 1.468023
H -1.213854 1.653260 0.843822
----------------------------
CARTESIAN COORDINATES (A.U.)
----------------------------
NO LB ZA FRAG MASS X Y Z
0 C 6.0000 0 12.011 -6.566910 1.470694 0.076326
1 C 6.0000 0 12.011 -4.958972 0.524803 -1.605457
2 C 6.0000 0 12.011 -2.212382 0.265369 -1.182283
3 C 6.0000 0 12.011 -1.380161 -2.439901 -1.218509
4 C 6.0000 0 12.011 1.111047 -2.785454 -0.754981
5 C 6.0000 0 12.011 2.549804 -0.380931 -0.295338
6 C 6.0000 0 12.011 5.233680 -0.854500 0.243860
7 C 6.0000 0 12.011 6.450952 -0.062265 2.290165
8 C 6.0000 0 12.011 1.317823 1.122246 1.761493
9 C 6.0000 0 12.011 -1.469566 1.214926 1.408793
10 H 1.0000 0 1.008 -8.612176 1.634598 -0.310002
11 H 1.0000 0 1.008 -6.005346 2.144129 1.928723
12 H 1.0000 0 1.008 -5.735593 -0.090393 -3.398381
13 H 1.0000 0 1.008 -1.286798 1.355707 -2.732973
14 H 1.0000 0 1.008 -2.643445 -4.003751 -1.581873
15 H 1.0000 0 1.008 1.935352 -4.623136 -0.728625
16 H 1.0000 0 1.008 2.536989 0.693690 -2.145973
17 H 1.0000 0 1.008 6.311442 -1.931859 -1.126970
18 H 1.0000 0 1.008 8.470168 -0.467276 2.608746
19 H 1.0000 0 1.008 5.564828 1.029311 3.784373
20 H 1.0000 0 1.008 2.206178 3.053525 1.796633
21 H 1.0000 0 1.008 1.819780 0.160387 3.591880
22 H 1.0000 0 1.008 -2.342845 -0.154132 2.774161
23 H 1.0000 0 1.008 -2.293852 3.124209 1.594592
--------------------------------
INTERNAL COORDINATES (ANGSTROEM)
--------------------------------
C 0 0 0 0.000000000000 0.00000000 0.00000000
C 1 0 0 1.329126953648 0.00000000 0.00000000
C 2 1 0 1.476977197594 124.29562182 0.00000000
C 3 2 1 1.497897419069 112.09942291 116.76653873
C 4 3 2 1.353327298737 114.40666605 182.10032687
C 5 4 3 1.502623334472 114.10994367 0.00000000
C 6 5 4 1.470140756010 112.12073047 178.96961818
C 7 6 5 1.327882089593 124.96587189 235.56036569
C 6 5 4 1.497475204833 110.29655880 53.78293636
C 9 6 5 1.487593031493 110.97726423 314.97503702
H 1 2 3 1.104856312701 122.19386316 179.99950605
H 1 2 3 1.084521632961 123.60989361 0.00000000
H 2 1 3 1.083998082023 117.15809408 180.00019217
H 3 2 1 1.116323545048 105.79953116 237.67866244
H 4 3 2 1.081070000774 123.50905461 2.10048693
H 5 4 3 1.065900597007 121.62006630 179.99585255
H 6 5 4 1.132467118632 106.39169912 293.25227491
H 7 6 5 1.084677569450 117.88859678 55.56050518
H 8 7 6 1.102767876416 122.23147720 179.99864596
H 8 7 6 1.085705175478 123.52888247 0.00000000
H 9 6 5 1.125077099383 108.21754822 190.78860910
H 9 6 5 1.125972923392 106.40503267 75.71631820
H 10 9 6 1.122699687058 107.82540054 102.64565093
H 10 9 6 1.104869428526 114.23240016 227.48745626
---------------------------
INTERNAL COORDINATES (A.U.)
---------------------------
C 0 0 0 0.000000000000 0.00000000 0.00000000
C 1 0 0 2.511685939607 0.00000000 0.00000000
C 2 1 0 2.791082409500 124.29562182 0.00000000
C 3 2 1 2.830615898748 112.09942291 116.76653873
C 4 3 2 2.557417964172 114.40666605 182.10032687
C 5 4 3 2.839546584591 114.10994367 0.00000000
C 6 5 4 2.778163407174 112.12073047 178.96961818
C 7 6 5 2.509333487470 124.96587189 235.56036569
C 6 5 4 2.829818029472 110.29655880 53.78293636
C 9 6 5 2.811143428251 110.97726423 314.97503702
H 1 2 3 2.087875848340 122.19386316 179.99950605
H 1 2 3 2.049448872610 123.60989361 0.00000000
H 2 1 3 2.048459504719 117.15809408 180.00019217
H 3 2 1 2.109545776988 105.79953116 237.67866244
H 4 3 2 2.042926233060 123.50905461 2.10048693
H 5 4 3 2.014260214326 121.62006630 179.99585255
H 6 5 4 2.140052709885 106.39169912 293.25227491
H 7 6 5 2.049743549869 117.88859678 55.56050518
H 8 7 6 2.083929275711 122.23147720 179.99864596
H 8 7 6 2.051685443834 123.52888247 0.00000000
H 9 6 5 2.126087597379 108.21754822 190.78860910
H 9 6 5 2.127780459422 106.40503267 75.71631820
H 10 9 6 2.121594939179 107.82540054 102.64565093
H 10 9 6 2.087900633656 114.23240016 227.48745626
---------------------
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 -
/ \
| | | _ _ __ _____ __ __
| | | | | | | / \ | _ \ | | / |
\ \/ | | | | / \ | | | | | | / /
/ \ \ | |__| | / /\ \ | |_| | | |/ /
| | | | __ | / /__\ \ | / | \
| | | | | | | | __ | | \ | |\ \
\ / | | | | | | | | | |\ \ | | \ \
\___/ |_| |_| |__| |__| |_| \__\ |__| \__/
- 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 ... 4793
Total number of primitive shell pairs ... 18317
Primitive shell pairs kept ... 12157
la=0 lb=0: 1580 shell pairs
la=1 lb=0: 1800 shell pairs
la=1 lb=1: 541 shell pairs
la=2 lb=0: 520 shell pairs
la=2 lb=1: 303 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 = 9.42
MB left = 4086.58
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= 513.570580628458 Eh
Diagonalization of the overlap matrix:
Smallest eigenvalue ... 4.026e-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 ... 0.003 sec
Total time needed ... 0.008 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 ... 104337
Total number of batches ... 1643
Average number of points per batch ... 63
Average number of grid points per atom ... 4347
Grids setup in 0.6 sec
Initializing property integral containers ... done ( 0.0 sec)
SHARK setup successfully completed in 0.8 seconds
Maximum memory used throughout the entire STARTUP-calculation: 27.3 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 .... 513.5705806285 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 ( 0.2 sec)
Mapping shells ... done
Starting the XC term evaluation ... done ( 0.0 sec)
promolecular density results
# of electrons = 73.989350339
EX = -55.284148618
EC = -2.438379632
EX+EC = -57.722528250
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 ( 0.3 sec)
------------------
**** ENERGY FILE WAS UPDATED (orca.en.tmp) ****
Finished Guess after 0.8 sec
Maximum memory used throughout the entire GUESS-calculation: 12.3 MB
************************************************************
* Program running with 10 parallel MPI-processes *
* working on a common directory *
************************************************************
-------------------------------------------------------------------------------------------
ORCA LEAN-SCF
memory conserving SCF solver
-------------------------------------------------------------------------------------------
----------------------------------------D-I-I-S--------------------------------------------
Iteration Energy (Eh) Delta-E RMSDP MaxDP DIISErr Damp Time(sec)
-------------------------------------------------------------------------------------------
*** Starting incremental Fock matrix formation ***
1 -388.3502376808205554 0.00e+00 9.51e-03 6.19e-02 1.31e-01 0.700 0.2
2 -388.4634484928711800 -1.13e-01 6.92e-03 3.78e-02 6.68e-02 0.700 0.2
***Turning on AO-DIIS***
3 -388.5050004890015316 -4.16e-02 2.86e-03 1.23e-02 2.26e-02 0.700 0.2
4 -388.5290562181463656 -2.41e-02 4.75e-03 2.47e-02 8.22e-03 0.000 0.4
5 -388.5826182747936173 -5.36e-02 1.10e-03 5.41e-03 5.80e-03 0.000 0.4
*** Initializing SOSCF ***
---------------------------------------S-O-S-C-F--------------------------------------
Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec)
--------------------------------------------------------------------------------------
6 -388.5830810338169385 -4.63e-04 4.15e-04 2.65e-03 1.11e-03 0.3
*** Restarting incremental Fock matrix formation ***
7 -388.5831114181008843 -3.04e-05 2.91e-04 2.16e-03 2.49e-04 0.2
8 -388.5831100392147164 1.38e-06 9.60e-05 1.05e-03 5.84e-04 0.2
9 -388.5831142418848003 -4.20e-06 1.22e-04 8.38e-04 2.27e-04 0.2
10 -388.5831139486443817 2.93e-07 5.11e-05 2.98e-04 1.22e-04 0.2
11 -388.5831150525081057 -1.10e-06 2.07e-05 1.37e-04 1.38e-05 0.2
12 -388.5831150469842896 5.52e-09 8.56e-06 4.44e-05 1.79e-05 0.2
**** Energy Check signals convergence ****
*****************************************************
* SUCCESS *
* SCF CONVERGED AFTER 12 CYCLES *
*****************************************************
**** ENERGY FILE WAS UPDATED (orca.en.tmp) ****
----------------
TOTAL SCF ENERGY
----------------
Total Energy : -388.58311506513974 Eh -10573.88413 eV
Components:
Nuclear Repulsion : 513.57058062845761 Eh 13974.96597 eV
Electronic Energy : -902.15369569359734 Eh -24548.85010 eV
One Electron Energy: -1541.09497664704577 Eh -41935.32627 eV
Two Electron Energy: 638.94128095344843 Eh 17386.47617 eV
Virial components:
Potential Energy : -773.12706851678729 Eh -21037.85708 eV
Kinetic Energy : 384.54395345164755 Eh 10463.97295 eV
Virial Ratio : 2.01050377096620
DFT components:
N(Alpha) : 36.999955637068 electrons
N(Beta) : 36.999955637068 electrons
N(Total) : 73.999911274135 electrons
E(X) : -56.462206379240 Eh
E(C) : -2.445944354202 Eh
E(XC) : -58.908150733443 Eh
---------------
SCF CONVERGENCE
---------------
Last Energy change ... -5.5238e-09 Tolerance : 1.0000e-08
Last MAX-Density change ... 4.4385e-05 Tolerance : 1.0000e-07
Last RMS-Density change ... 8.5638e-06 Tolerance : 5.0000e-09
Last DIIS Error ... 1.1074e-03 Tolerance : 5.0000e-07
Last Orbital Gradient ... 1.7914e-05 Tolerance : 1.0000e-05
Last Orbital Rotation ... 2.4162e-05 Tolerance : 1.0000e-05
----------------
ORBITAL ENERGIES
----------------
NO OCC E(Eh) E(eV)
0 2.0000 -9.903894 -269.4987
1 2.0000 -9.903153 -269.4785
2 2.0000 -9.892865 -269.1985
3 2.0000 -9.892684 -269.1936
4 2.0000 -9.892123 -269.1783
5 2.0000 -9.891603 -269.1642
6 2.0000 -9.890719 -269.1402
7 2.0000 -9.890336 -269.1297
8 2.0000 -9.884693 -268.9762
9 2.0000 -9.883539 -268.9448
10 2.0000 -0.786359 -21.3979
11 2.0000 -0.728242 -19.8165
12 2.0000 -0.680534 -18.5183
13 2.0000 -0.666421 -18.1342
14 2.0000 -0.627367 -17.0715
15 2.0000 -0.572285 -15.5727
16 2.0000 -0.544754 -14.8235
17 2.0000 -0.494308 -13.4508
18 2.0000 -0.492360 -13.3978
19 2.0000 -0.449831 -12.2405
20 2.0000 -0.447135 -12.1672
21 2.0000 -0.436102 -11.8669
22 2.0000 -0.404011 -10.9937
23 2.0000 -0.398102 -10.8329
24 2.0000 -0.374650 -10.1947
25 2.0000 -0.366777 -9.9805
26 2.0000 -0.352654 -9.5962
27 2.0000 -0.346677 -9.4336
28 2.0000 -0.333336 -9.0705
29 2.0000 -0.317383 -8.6364
30 2.0000 -0.302116 -8.2210
31 2.0000 -0.286516 -7.7965
32 2.0000 -0.271662 -7.3923
33 2.0000 -0.267545 -7.2803
34 2.0000 -0.231555 -6.3009
35 2.0000 -0.225246 -6.1292
36 2.0000 -0.215553 -5.8655
37 0.0000 -0.026731 -0.7274
38 0.0000 -0.017948 -0.4884
39 0.0000 -0.013301 -0.3619
40 0.0000 0.039016 1.0617
41 0.0000 0.049114 1.3365
42 0.0000 0.062384 1.6976
43 0.0000 0.066247 1.8027
44 0.0000 0.071638 1.9494
45 0.0000 0.083952 2.2845
46 0.0000 0.089427 2.4334
47 0.0000 0.115037 3.1303
*Only the first 10 virtual orbitals were printed.
********************************
* MULLIKEN POPULATION ANALYSIS *
********************************
-----------------------
MULLIKEN ATOMIC CHARGES
-----------------------
0 C : -0.044365
1 C : -0.041302
2 C : -0.005165
3 C : -0.050909
4 C : -0.043390
5 C : -0.003702
6 C : -0.043601
7 C : -0.044738
8 C : 0.052207
9 C : 0.037015
10 H : 0.017379
11 H : 0.023691
12 H : -0.005161
13 H : 0.028717
14 H : -0.007787
15 H : -0.016348
16 H : 0.035072
17 H : -0.006597
18 H : 0.017182
19 H : 0.021486
20 H : 0.020854
21 H : 0.020324
22 H : 0.018207
23 H : 0.020932
Sum of atomic charges: -0.0000000
--------------------------------
MULLIKEN REDUCED ORBITAL CHARGES
--------------------------------
0 C s : 3.123561 s : 3.123561
pz : 0.960378 p : 2.896979
px : 0.922871
py : 1.013730
dz2 : 0.007507 d : 0.023824
dxz : 0.005546
dyz : 0.003276
dx2y2 : 0.004689
dxy : 0.002805
1 C s : 3.157289 s : 3.157289
pz : 0.921486 p : 2.849750
px : 0.965716
py : 0.962547
dz2 : 0.007882 d : 0.034263
dxz : 0.010096
dyz : 0.003315
dx2y2 : 0.006351
dxy : 0.006619
2 C s : 2.970017 s : 2.970017
pz : 1.033214 p : 2.990654
px : 0.972737
py : 0.984703
dz2 : 0.008849 d : 0.044494
dxz : 0.008350
dyz : 0.009182
dx2y2 : 0.009815
dxy : 0.008298
3 C s : 3.234584 s : 3.234584
pz : 0.992772 p : 2.784392
px : 0.910739
py : 0.880881
dz2 : 0.002489 d : 0.031934
dxz : 0.004894
dyz : 0.003939
dx2y2 : 0.009323
dxy : 0.011288
4 C s : 3.227943 s : 3.227943
pz : 0.998125 p : 2.783964
px : 0.940116
py : 0.845723
dz2 : 0.002524 d : 0.031483
dxz : 0.005546
dyz : 0.002911
dx2y2 : 0.009874
dxy : 0.010627
5 C s : 2.933320 s : 2.933320
pz : 1.047508 p : 3.025146
px : 0.977888
py : 0.999750
dz2 : 0.009188 d : 0.045236
dxz : 0.007205
dyz : 0.009365
dx2y2 : 0.010037
dxy : 0.009442
6 C s : 3.160301 s : 3.160301
pz : 0.945080 p : 2.848706
px : 0.952150
py : 0.951477
dz2 : 0.007062 d : 0.034594
dxz : 0.010472
dyz : 0.005500
dx2y2 : 0.005036
dxy : 0.006523
7 C s : 3.121519 s : 3.121519
pz : 0.989909 p : 2.899355
px : 0.915933
py : 0.993513
dz2 : 0.006223 d : 0.023864
dxz : 0.006370
dyz : 0.004804
dx2y2 : 0.003851
dxy : 0.002616
8 C s : 2.935926 s : 2.935926
pz : 1.008427 p : 2.977436
px : 0.998908
py : 0.970101
dz2 : 0.007340 d : 0.034431
dxz : 0.006865
dyz : 0.005324
dx2y2 : 0.007379
dxy : 0.007524
9 C s : 2.938542 s : 2.938542
pz : 0.991684 p : 2.989692
px : 1.035011
py : 0.962996
dz2 : 0.007182 d : 0.034751
dxz : 0.007360
dyz : 0.005812
dx2y2 : 0.007434
dxy : 0.006962
10 H s : 0.959612 s : 0.959612
pz : 0.004826 p : 0.023009
px : 0.013291
py : 0.004892
11 H s : 0.951408 s : 0.951408
pz : 0.012480 p : 0.024902
px : 0.006169
py : 0.006253
12 H s : 0.981844 s : 0.981844
pz : 0.012068 p : 0.023317
px : 0.005387
py : 0.005863
13 H s : 0.949332 s : 0.949332
pz : 0.008883 p : 0.021951
px : 0.006563
py : 0.006505
14 H s : 0.984343 s : 0.984343
pz : 0.005693 p : 0.023444
px : 0.008080
py : 0.009671
15 H s : 0.992186 s : 0.992186
pz : 0.005696 p : 0.024162
px : 0.005900
py : 0.012565
16 H s : 0.943123 s : 0.943123
pz : 0.010584 p : 0.021806
px : 0.004781
py : 0.006441
17 H s : 0.983320 s : 0.983320
pz : 0.008837 p : 0.023277
px : 0.006909
py : 0.007532
18 H s : 0.959689 s : 0.959689
pz : 0.004650 p : 0.023129
px : 0.013228
py : 0.005251
19 H s : 0.953653 s : 0.953653
pz : 0.009606 p : 0.024861
px : 0.007363
py : 0.007892
20 H s : 0.957931 s : 0.957931
pz : 0.004413 p : 0.021215
px : 0.005505
py : 0.011298
21 H s : 0.957873 s : 0.957873
pz : 0.010689 p : 0.021803
px : 0.004943
py : 0.006171
22 H s : 0.960275 s : 0.960275
pz : 0.007833 p : 0.021518
px : 0.005819
py : 0.007866
23 H s : 0.956634 s : 0.956634
pz : 0.004745 p : 0.022434
px : 0.005955
py : 0.011735
*******************************
* LOEWDIN POPULATION ANALYSIS *
*******************************
----------------------
LOEWDIN ATOMIC CHARGES
----------------------
0 C : -0.071616
1 C : -0.024445
2 C : -0.050316
3 C : -0.021708
4 C : -0.025233
5 C : -0.051891
6 C : -0.024547
7 C : -0.074150
8 C : -0.037541
9 C : -0.033138
10 H : 0.025819
11 H : 0.020288
12 H : 0.025078
13 H : 0.044498
14 H : 0.023682
15 H : 0.019966
16 H : 0.051192
17 H : 0.025003
18 H : 0.025722
19 H : 0.019685
20 H : 0.033174
21 H : 0.034951
22 H : 0.036835
23 H : 0.028692
-------------------------------
LOEWDIN REDUCED ORBITAL CHARGES
-------------------------------
0 C s : 2.886345 s : 2.886345
pz : 1.056729 p : 3.117671
px : 1.046999
py : 1.013942
dz2 : 0.020890 d : 0.067600
dxz : 0.017267
dyz : 0.008911
dx2y2 : 0.013253
dxy : 0.007278
1 C s : 2.868850 s : 2.868850
pz : 1.051895 p : 3.063514
px : 1.044939
py : 0.966680
dz2 : 0.022030 d : 0.092081
dxz : 0.028250
dyz : 0.008695
dx2y2 : 0.017291
dxy : 0.015814
2 C s : 2.825324 s : 2.825324
pz : 1.035642 p : 3.112835
px : 1.039744
py : 1.037449
dz2 : 0.023748 d : 0.112157
dxz : 0.020044
dyz : 0.021810
dx2y2 : 0.028067
dxy : 0.018488
3 C s : 2.878330 s : 2.878330
pz : 0.974554 p : 3.057430
px : 1.069818
py : 1.013058
dz2 : 0.006171 d : 0.085948
dxz : 0.010780
dyz : 0.007801
dx2y2 : 0.028875
dxy : 0.032322
4 C s : 2.873887 s : 2.873887
pz : 0.982945 p : 3.066138
px : 1.063902
py : 1.019291
dz2 : 0.006076 d : 0.085208
dxz : 0.012412
dyz : 0.005463
dx2y2 : 0.029669
dxy : 0.031588
5 C s : 2.824141 s : 2.824141
pz : 1.035723 p : 3.113549
px : 1.036237
py : 1.041589
dz2 : 0.022607 d : 0.114200
dxz : 0.016632
dyz : 0.024939
dx2y2 : 0.025359
dxy : 0.024663
6 C s : 2.866989 s : 2.866989
pz : 1.057209 p : 3.064262
px : 1.031332
py : 0.975721
dz2 : 0.019194 d : 0.093296
dxz : 0.029403
dyz : 0.014208
dx2y2 : 0.014798
dxy : 0.015693
7 C s : 2.885244 s : 2.885244
pz : 1.058440 p : 3.121178
px : 1.041364
py : 1.021374
dz2 : 0.017050 d : 0.067728
dxz : 0.019459
dyz : 0.012906
dx2y2 : 0.011363
dxy : 0.006950
8 C s : 2.837214 s : 2.837214
pz : 1.039809 p : 3.109103
px : 1.028633
py : 1.040662
dz2 : 0.019860 d : 0.091224
dxz : 0.017338
dyz : 0.014901
dx2y2 : 0.021158
dxy : 0.017966
9 C s : 2.837350 s : 2.837350
pz : 1.022884 p : 3.104632
px : 1.034414
py : 1.047334
dz2 : 0.020144 d : 0.091156
dxz : 0.017528
dyz : 0.015403
dx2y2 : 0.021243
dxy : 0.016837
10 H s : 0.908297 s : 0.908297
pz : 0.012819 p : 0.065883
px : 0.039049
py : 0.014015
11 H s : 0.906950 s : 0.906950
pz : 0.037767 p : 0.072762
px : 0.016231
py : 0.018764
12 H s : 0.905303 s : 0.905303
pz : 0.034817 p : 0.069619
px : 0.017770
py : 0.017032
13 H s : 0.888548 s : 0.888548
pz : 0.027307 p : 0.066955
px : 0.019645
py : 0.020002
14 H s : 0.903853 s : 0.903853
pz : 0.017147 p : 0.072465
px : 0.023772
py : 0.031546
15 H s : 0.904669 s : 0.904669
pz : 0.017462 p : 0.075365
px : 0.018025
py : 0.039878
16 H s : 0.884176 s : 0.884176
pz : 0.031906 p : 0.064632
px : 0.013474
py : 0.019251
17 H s : 0.905663 s : 0.905663
pz : 0.025220 p : 0.069334
px : 0.021850
py : 0.022264
18 H s : 0.908025 s : 0.908025
pz : 0.012353 p : 0.066253
px : 0.039012
py : 0.014888
19 H s : 0.907823 s : 0.907823
pz : 0.028449 p : 0.072493
px : 0.020185
py : 0.023858
20 H s : 0.903685 s : 0.903685
pz : 0.012181 p : 0.063140
px : 0.016741
py : 0.034219
21 H s : 0.901385 s : 0.901385
pz : 0.032373 p : 0.063664
px : 0.013691
py : 0.017600
22 H s : 0.898980 s : 0.898980
pz : 0.023363 p : 0.064185
px : 0.016977
py : 0.023845
23 H s : 0.903362 s : 0.903362
pz : 0.013811 p : 0.067946
px : 0.017654
py : 0.036482
*****************************
* 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 6.0444 6.0000 -0.0444 3.9736 3.9736 -0.0000
1 C 6.0413 6.0000 -0.0413 4.0346 4.0346 -0.0000
2 C 6.0052 6.0000 -0.0052 4.0475 4.0475 -0.0000
3 C 6.0509 6.0000 -0.0509 3.8903 3.8903 0.0000
4 C 6.0434 6.0000 -0.0434 3.8797 3.8797 0.0000
5 C 6.0037 6.0000 -0.0037 4.0519 4.0519 -0.0000
6 C 6.0436 6.0000 -0.0436 4.0411 4.0411 -0.0000
7 C 6.0447 6.0000 -0.0447 3.9675 3.9675 -0.0000
8 C 5.9478 6.0000 0.0522 4.1259 4.1259 -0.0000
9 C 5.9630 6.0000 0.0370 4.1294 4.1294 -0.0000
10 H 0.9826 1.0000 0.0174 0.9710 0.9710 -0.0000
11 H 0.9763 1.0000 0.0237 0.9906 0.9906 -0.0000
12 H 1.0052 1.0000 -0.0052 0.9808 0.9808 -0.0000
13 H 0.9713 1.0000 0.0287 0.9757 0.9757 -0.0000
14 H 1.0078 1.0000 -0.0078 0.9923 0.9923 -0.0000
15 H 1.0163 1.0000 -0.0163 0.9926 0.9926 0.0000
16 H 0.9649 1.0000 0.0351 0.9713 0.9713 -0.0000
17 H 1.0066 1.0000 -0.0066 0.9809 0.9809 -0.0000
18 H 0.9828 1.0000 0.0172 0.9712 0.9712 -0.0000
19 H 0.9785 1.0000 0.0215 0.9903 0.9903 -0.0000
20 H 0.9791 1.0000 0.0209 0.9756 0.9756 0.0000
21 H 0.9797 1.0000 0.0203 0.9833 0.9833 -0.0000
22 H 0.9818 1.0000 0.0182 0.9865 0.9865 -0.0000
23 H 0.9791 1.0000 0.0209 0.9784 0.9784 -0.0000
Mayer bond orders larger than 0.100000
B( 0-C , 1-C ) : 2.0137 B( 0-C , 10-H ) : 0.9388 B( 0-C , 11-H ) : 0.9277
B( 1-C , 2-C ) : 0.9912 B( 1-C , 12-H ) : 0.9569 B( 2-C , 3-C ) : 0.9924
B( 2-C , 9-C ) : 1.1384 B( 2-C , 13-H ) : 0.8443 B( 3-C , 4-C ) : 1.8153
B( 3-C , 14-H ) : 0.9955 B( 4-C , 5-C ) : 1.0101 B( 4-C , 15-H ) : 1.0032
B( 5-C , 6-C ) : 0.9924 B( 5-C , 8-C ) : 1.1338 B( 5-C , 16-H ) : 0.8199
B( 6-C , 7-C ) : 2.0091 B( 6-C , 17-H ) : 0.9564 B( 7-C , 18-H ) : 0.9382
B( 7-C , 19-H ) : 0.9282 B( 8-C , 9-C ) : 1.1083 B( 8-C , 20-H ) : 0.8993
B( 8-C , 21-H ) : 0.8935 B( 9-C , 22-H ) : 0.8802 B( 9-C , 23-H ) : 0.8988
-------
TIMINGS
-------
Total SCF time: 0 days 0 hours 0 min 3 sec
Total time .... 3.704 sec
Sum of individual times .... 3.508 sec ( 94.7%)
SCF preparation .... 0.532 sec ( 14.4%)
Fock matrix formation .... 2.634 sec ( 71.1%)
Startup .... 0.006 sec ( 0.2% of F)
Split-RI-J .... 1.006 sec ( 38.2% of F)
XC integration .... 1.682 sec ( 63.9% of F)
XC Preparation .... 0.000 sec ( 0.0% of XC)
Basis function eval. .... 0.439 sec ( 26.1% of XC)
Density eval. .... 0.322 sec ( 19.2% of XC)
XC-Functional eval. .... 0.062 sec ( 3.7% of XC)
XC-Potential eval. .... 0.418 sec ( 24.9% of XC)
Diagonalization .... 0.000 sec ( 0.0%)
Density matrix formation .... 0.034 sec ( 0.9%)
Total Energy calculation .... 0.017 sec ( 0.5%)
Population analysis .... 0.017 sec ( 0.5%)
Orbital Transformation .... 0.021 sec ( 0.6%)
Orbital Orthonormalization .... 0.000 sec ( 0.0%)
DIIS solution .... 0.183 sec ( 4.9%)
SOSCF solution .... 0.071 sec ( 1.9%)
Finished LeanSCF after 3.7 sec
Maximum memory used throughout the entire LEANSCF-calculation: 13.5 MB
-------------------------------------------------------------------------------
DFT DISPERSION CORRECTION
DFTD4 V3.4.0
-------------------------------------------------------------------------------
The PBE functional is recognized
Active option DFTDOPT ... 5
------------------------- ----------------
Dispersion correction -0.025477732
------------------------- ----------------
------------------------- --------------------
FINAL SINGLE POINT ENERGY -388.608592796660
------------------------- --------------------
************************************************************
* 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 ( 0.1 sec)
Split-RIJ-J gradient (SHARK) ... done ( 0.2 sec)
XC gradient ... done ( 0.9 sec)
Dispersion correction ... done ( 0.1 sec)
-------------------
DISPERSION GRADIENT
-------------------
1 C : -0.000507310 0.000184360 0.000058345
2 C : -0.000456023 0.000088158 -0.000209286
3 C : -0.000182888 0.000048273 -0.000173025
4 C : -0.000121745 -0.000411729 -0.000219257
5 C : 0.000080899 -0.000445838 -0.000187016
6 C : 0.000234184 -0.000007447 -0.000099766
7 C : 0.000506159 -0.000051964 -0.000033255
8 C : 0.000487616 0.000059748 0.000224142
9 C : 0.000149357 0.000240537 0.000281606
10 C : -0.000179786 0.000222509 0.000246033
11 H : -0.000100594 0.000021049 0.000002373
12 H : -0.000135326 0.000043771 0.000027906
13 H : -0.000108349 0.000013155 -0.000071015
14 H : -0.000055580 0.000035921 -0.000094762
15 H : -0.000037560 -0.000157678 -0.000053470
16 H : 0.000014974 -0.000167209 -0.000041132
17 H : 0.000089341 0.000008794 -0.000067966
18 H : 0.000124050 -0.000024907 -0.000025131
19 H : 0.000095003 -0.000003484 0.000035323
20 H : 0.000123847 0.000014643 0.000067745
21 H : 0.000032759 0.000124323 0.000065730
22 H : 0.000027305 0.000036719 0.000107566
23 H : -0.000042218 0.000018324 0.000093307
24 H : -0.000038114 0.000109972 0.000065004
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 ... 0.0015015755
RMS gradient ... 0.0001769624
MAX gradient ... 0.0005073102
------------------
CARTESIAN GRADIENT
------------------
1 C : 0.025914475 -0.004914335 -0.003059104
2 C : 0.007714740 -0.002702749 0.000089125
3 C : 0.017434726 0.010997769 0.005158070
4 C : -0.025498334 -0.000900195 0.009419548
5 C : 0.025735685 -0.018830765 0.007037657
6 C : -0.017337943 0.013111599 0.019313023
7 C : -0.011349564 0.001648209 -0.000511001
8 C : -0.022448283 -0.001084950 -0.012655613
9 C : -0.017341875 -0.016352471 -0.020017167
10 C : 0.016443971 -0.003300660 -0.007981473
11 H : -0.002079023 0.001335064 0.002224285
12 H : -0.003684036 -0.002880826 -0.009138332
13 H : 0.001806525 0.005869130 0.013966038
14 H : -0.005514871 0.000109732 -0.001980427
15 H : 0.011338223 0.008544480 0.002370824
16 H : -0.014205940 0.021250081 -0.002491224
17 H : 0.003403598 0.000567408 -0.007540851
18 H : -0.004636683 0.007930924 0.011476684
19 H : 0.000405784 0.001257288 0.002533596
20 H : 0.004862132 -0.005378738 -0.006441522
21 H : 0.004460049 0.007480759 -0.001998515
22 H : 0.003567570 -0.008420126 0.006922239
23 H : 0.003293763 -0.013292760 0.002866166
24 H : -0.002284690 -0.002043869 -0.009562025
Difference to translation invariance:
: -0.0000000000 0.0000000000 0.0000000000
Difference to rotation invariance:
: 0.0001525931 0.0000324446 0.0002325931
Norm of the Cartesian gradient ... 0.0901741794
RMS gradient ... 0.0106271290
MAX gradient ... 0.0259144751
-------
TIMINGS
-------
Total SCF gradient time .... 1.300 sec
Densities .... 0.001 sec ( 0.0%)
One electron gradient .... 0.052 sec ( 4.0%)
RI-J Coulomb gradient .... 0.230 sec ( 17.7%)
XC gradient .... 0.941 sec ( 72.4%)
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 .... -388.608592797 Eh
Current gradient norm .... 0.090174179 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 .... 0.941520556
Lowest eigenvalues of augmented Hessian:
-0.032459370 0.015198418 0.015633645 0.015994621 0.019746998
Length of the computed step .... 0.357884434
Warning: the length of the step is outside the trust region - taking restricted step instead
The input lambda is .... 0.014192
iter: 5 x= -0.014141 g= 12.172233 f(x)= 0.183543
iter: 10 x= -0.065578 g= 0.783032 f(x)= 0.000003
The output lambda is .... -0.065578 (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)= 0.1417754577 RMS(Int)= 1.3031398930
Iter 5: RMS(Cart)= 0.0000001015 RMS(Int)= 0.0000000569
done
Storing new coordinates .... done
.--------------------.
----------------------|Geometry convergence|-------------------------
Item value Tolerance Converged
---------------------------------------------------------------------
RMS gradient 0.0100774792 0.0001000000 NO
MAX gradient 0.0361025826 0.0003000000 NO
RMS step 0.0278543007 0.0020000000 NO
MAX step 0.0755320566 0.0040000000 NO
-------------------------------------------------------------------------
........................................................
Max(Bonds) 0.0400 Max(Angles) 3.19
Max(Dihed) 4.29 Max(Improp) 0.00
---------------------------------------------------------------------
The optimization has not yet converged - more geometry cycles are needed
---------------------------------------------------------------------------
Redundant Internal Coordinates
(Angstroem and degrees)
Definition Value dE/dq Step New-Value
----------------------------------------------------------------------------
1. B(C 1,C 0) 1.3291 -0.022012 0.0138 1.3429
2. B(C 2,C 1) 1.4770 -0.030126 0.0307 1.5077
3. B(C 3,C 2) 1.4979 -0.015120 0.0165 1.5144
4. B(C 4,C 3) 1.3533 -0.009142 0.0050 1.3584
5. B(C 5,C 4) 1.5026 -0.012635 0.0123 1.5150
6. B(C 6,C 5) 1.4701 -0.033872 0.0338 1.5039
7. B(C 7,C 6) 1.3279 -0.023486 0.0146 1.3425
8. B(C 8,C 5) 1.4975 -0.031569 0.0351 1.5326
9. B(C 9,C 8) 1.4876 -0.036103 0.0400 1.5276
10. B(C 9,C 2) 1.5123 -0.025373 0.0294 1.5417
11. B(H 10,C 0) 1.1049 0.001730 -0.0023 1.1026
12. B(H 11,C 0) 1.0845 -0.010216 0.0125 1.0970
13. B(H 12,C 1) 1.0840 -0.014671 0.0179 1.1019
14. B(H 13,C 2) 1.1163 -0.000907 0.0012 1.1175
15. B(H 14,C 3) 1.0811 -0.013973 0.0169 1.0980
16. B(H 15,C 4) 1.0659 -0.025232 0.0291 1.0950
17. B(H 16,C 5) 1.1325 0.006784 -0.0096 1.1229
18. B(H 17,C 6) 1.0847 -0.014281 0.0175 1.1021
19. B(H 18,C 7) 1.1028 0.000536 -0.0007 1.1021
20. B(H 19,C 7) 1.0857 -0.009654 0.0118 1.0975
21. B(H 20,C 8) 1.1251 0.008627 -0.0119 1.1131
22. B(H 21,C 8) 1.1260 0.010601 -0.0147 1.1113
23. B(H 22,C 9) 1.1227 0.009064 -0.0125 1.1102
24. B(H 23,C 9) 1.1049 -0.001817 0.0024 1.1072
25. A(C 1,C 0,H 10) 122.19 0.003286 -0.46 121.73
26. A(H 10,C 0,H 11) 114.20 -0.002639 0.40 114.59
27. A(C 1,C 0,H 11) 123.61 -0.000648 0.06 123.67
28. A(C 0,C 1,H 12) 117.16 0.005069 -0.52 116.64
29. A(C 2,C 1,H 12) 118.55 0.013607 -1.78 116.77
30. A(C 0,C 1,C 2) 124.30 -0.018676 2.30 126.60
31. A(C 9,C 2,H 13) 112.38 0.007006 -2.13 110.25
32. A(C 3,C 2,C 9) 104.64 0.002926 0.55 105.19
33. A(C 1,C 2,H 13) 105.80 -0.000817 0.07 105.87
34. A(C 3,C 2,H 13) 110.83 0.005262 -1.82 109.01
35. A(C 1,C 2,C 9) 111.25 -0.013249 3.19 114.43
36. A(C 1,C 2,C 3) 112.10 -0.001058 0.09 112.19
37. A(C 4,C 3,H 14) 122.08 0.001450 -0.52 121.56
38. A(C 2,C 3,C 4) 114.41 -0.009884 2.09 116.49
39. A(C 2,C 3,H 14) 123.51 0.008434 -1.57 121.94
40. A(C 5,C 4,H 15) 124.27 0.010240 -1.72 122.55
41. A(C 3,C 4,H 15) 121.62 0.000936 -0.36 121.26
42. A(C 3,C 4,C 5) 114.11 -0.011177 2.07 116.18
43. A(C 4,C 5,C 8) 110.30 0.008071 -0.68 109.62
44. A(C 8,C 5,H 16) 111.05 0.006129 -1.80 109.25
45. A(C 6,C 5,H 16) 105.02 0.001758 -0.27 104.76
46. A(C 4,C 5,H 16) 106.39 0.000725 -0.83 105.56
47. A(C 4,C 5,C 6) 112.12 -0.001037 0.30 112.42
48. A(C 6,C 5,C 8) 111.72 -0.015040 3.05 114.77
49. A(C 7,C 6,H 17) 117.15 0.004541 -0.47 116.68
50. A(C 5,C 6,H 17) 117.89 0.011676 -1.52 116.37
51. A(C 5,C 6,C 7) 124.97 -0.016217 1.99 126.95
52. A(C 6,C 7,H 19) 123.53 -0.000736 0.08 123.60
53. A(C 6,C 7,H 18) 122.23 0.003291 -0.46 121.77
54. A(H 18,C 7,H 19) 114.24 -0.002555 0.39 114.63
55. A(C 5,C 8,C 9) 110.98 -0.005273 1.56 112.54
56. A(H 20,C 8,H 21) 107.33 0.003181 -0.94 106.39
57. A(C 9,C 8,H 21) 110.90 0.003072 -0.54 110.36
58. A(C 5,C 8,H 21) 106.41 -0.001443 0.42 106.83
59. A(C 9,C 8,H 20) 112.73 -0.001030 -0.30 112.44
60. A(C 5,C 8,H 20) 108.22 0.001704 -0.24 107.98
61. A(C 2,C 9,C 8) 111.13 -0.001731 0.64 111.77
62. A(H 22,C 9,H 23) 111.74 0.007654 -1.53 110.21
63. A(C 8,C 9,H 23) 114.23 0.005917 -1.12 113.11
64. A(C 2,C 9,H 23) 106.37 -0.014158 1.83 108.21
65. A(C 8,C 9,H 22) 107.83 0.002504 0.11 107.94
66. A(C 2,C 9,H 22) 105.19 -0.000841 0.18 105.37
67. D(H 12,C 1,C 0,H 10) -0.00 -0.000056 -0.05 -0.06
68. D(C 2,C 1,C 0,H 11) -0.01 0.000215 -0.03 -0.03
69. D(C 2,C 1,C 0,H 10) 180.00 -0.000100 0.14 180.14
70. D(H 12,C 1,C 0,H 11) 179.99 0.000259 -0.22 179.77
71. D(C 3,C 2,C 1,C 0) 116.77 -0.003005 1.27 118.04
72. D(C 9,C 2,C 1,C 0) -0.01 0.002626 -1.55 -1.56
73. D(H 13,C 2,C 1,C 0) -122.32 0.002294 -0.85 -123.17
74. D(C 9,C 2,C 1,H 12) 179.99 0.002581 -1.36 178.63
75. D(C 3,C 2,C 1,H 12) -63.23 -0.003050 1.47 -61.77
76. D(H 14,C 3,C 2,C 9) 122.78 -0.005796 1.86 124.65
77. D(H 14,C 3,C 2,C 1) 2.10 0.008962 -2.38 -0.28
78. D(C 4,C 3,C 2,C 1) -177.90 0.007038 -1.09 -178.99
79. D(C 4,C 3,C 2,C 9) -57.22 -0.007721 3.16 -54.06
80. D(C 4,C 3,C 2,H 13) 64.14 0.005267 -0.03 64.11
81. D(C 5,C 4,C 3,C 2) -0.00 0.003445 -1.11 -1.11
82. D(H 15,C 4,C 3,H 14) -0.00 0.000852 -0.12 -0.12
83. D(H 15,C 4,C 3,C 2) 180.00 0.002746 -1.39 178.61
84. D(C 5,C 4,C 3,H 14) 180.00 0.001551 0.16 180.16
85. D(C 8,C 5,C 4,H 15) -126.22 0.007879 -2.05 -128.26
86. D(C 8,C 5,C 4,C 3) 53.78 0.007159 -2.34 51.45
87. D(C 6,C 5,C 4,H 15) -1.03 -0.006446 1.66 0.62
88. D(H 16,C 5,C 4,C 3) -66.75 -0.005175 0.72 -66.03
89. D(C 6,C 5,C 4,C 3) 178.97 -0.007165 1.37 180.34
90. D(H 17,C 6,C 5,C 8) 179.96 -0.000415 0.55 180.51
91. D(H 17,C 6,C 5,C 4) 55.56 0.001226 -1.11 54.45
92. D(C 7,C 6,C 5,H 16) 120.44 0.000182 -0.28 120.16
93. D(C 7,C 6,C 5,C 8) -0.04 -0.000095 0.39 0.36
94. D(C 7,C 6,C 5,C 4) -124.44 0.001546 -1.27 -125.71
95. D(H 19,C 7,C 6,C 5) -0.02 0.000109 -0.06 -0.08
96. D(H 18,C 7,C 6,H 17) -0.00 0.000126 -0.06 -0.06
97. D(H 18,C 7,C 6,C 5) 180.00 -0.000192 0.10 180.09
98. D(H 19,C 7,C 6,H 17) 179.98 0.000427 -0.22 179.76
99. D(H 20,C 8,C 5,H 16) -51.52 0.002487 -0.12 -51.64
100. D(H 20,C 8,C 5,C 6) 65.37 -0.000912 0.33 65.70
101. D(H 20,C 8,C 5,C 4) -169.21 -0.007283 2.46 -166.75
102. D(C 9,C 8,C 5,H 16) 72.67 -0.001108 0.37 73.04
103. D(C 9,C 8,C 5,C 6) -170.44 -0.004508 0.82 -169.62
104. D(C 9,C 8,C 5,C 4) -45.02 -0.010879 2.95 -42.08
105. D(H 22,C 9,C 8,H 21) -15.40 0.002174 -0.33 -15.73
106. D(H 22,C 9,C 8,H 20) -135.78 -0.003382 1.46 -134.32
107. D(H 22,C 9,C 8,C 5) 102.65 -0.001023 0.84 103.49
108. D(C 2,C 9,C 8,H 20) 109.42 -0.002891 0.85 110.27
109. D(C 2,C 9,C 8,C 5) -12.15 -0.000531 0.23 -11.93
110. D(H 22,C 9,C 2,H 13) -173.96 -0.000805 -1.28 -175.24
111. D(H 22,C 9,C 2,C 3) -53.63 0.011214 -4.29 -57.92
112. D(C 2,C 9,C 8,H 21) -130.20 0.002666 -0.95 -131.15
113. D(H 22,C 9,C 2,C 1) 67.62 0.004564 -2.12 65.50
114. D(C 8,C 9,C 2,H 13) -57.53 0.000818 -0.74 -58.27
115. D(C 8,C 9,C 2,C 3) 62.80 0.012837 -3.75 59.05
116. D(C 8,C 9,C 2,C 1) -175.95 0.006187 -1.57 -177.53
----------------------------------------------------------------------------
Geometry step timings:
Preparation and reading OPT file: 0.000 s ( 0.667 %)
Internal coordinates : 0.000 s ( 0.890 %)
B/P matrices and projection : 0.002 s (29.556 %)
Hessian update/contruction : 0.001 s (11.514 %)
Making the step : 0.003 s (41.044 %)
Converting the step to Cartesian: 0.000 s ( 4.278 %)
Storing new data : 0.000 s ( 1.452 %)
Checking convergence : 0.000 s ( 0.955 %)
Final printing : 0.001 s ( 9.617 %)
Total time : 0.008 s
Time for energy+gradient : 8.480 s
Time for complete geometry iter : 9.177 s
*************************************************************
* GEOMETRY OPTIMIZATION CYCLE 2 *
*************************************************************
---------------------------------
CARTESIAN COORDINATES (ANGSTROEM)
---------------------------------
C -3.650608 0.726303 -0.024241
C -2.711441 0.264463 -0.865666
C -1.230554 0.174073 -0.597604
C -0.728872 -1.254180 -0.641766
C 0.592991 -1.439873 -0.390320
C 1.404336 -0.188841 -0.122718
C 2.854516 -0.490843 0.137029
C 3.578882 -0.114798 1.202945
C 0.717207 0.645638 0.963822
C -0.798189 0.709631 0.781842
H -4.716753 0.754254 -0.304048
H -3.433242 1.099941 0.984010
H -3.059829 -0.086423 -1.850392
H -0.736085 0.758802 -1.411547
H -1.399662 -2.099485 -0.844309
H 1.034235 -2.441966 -0.379505
H 1.399638 0.384834 -1.087957
H 3.376867 -1.082127 -0.632545
H 4.642657 -0.383824 1.305773
H 3.174943 0.478720 2.033113
H 1.187233 1.654643 0.970623
H 0.969951 0.175619 1.938545
H -1.260956 0.023694 1.522089
H -1.207267 1.731742 0.899791
----------------------------
CARTESIAN COORDINATES (A.U.)
----------------------------
NO LB ZA FRAG MASS X Y Z
0 C 6.0000 0 12.011 -6.898649 1.372514 -0.045809
1 C 6.0000 0 12.011 -5.123881 0.499762 -1.635871
2 C 6.0000 0 12.011 -2.325410 0.328950 -1.129309
3 C 6.0000 0 12.011 -1.377368 -2.370056 -1.212762
4 C 6.0000 0 12.011 1.120590 -2.720966 -0.737598
5 C 6.0000 0 12.011 2.653810 -0.356859 -0.231903
6 C 6.0000 0 12.011 5.394254 -0.927559 0.258947
7 C 6.0000 0 12.011 6.763106 -0.216937 2.273236
8 C 6.0000 0 12.011 1.355324 1.220080 1.821360
9 C 6.0000 0 12.011 -1.508358 1.341008 1.477467
10 H 1.0000 0 1.008 -8.913371 1.425333 -0.574568
11 H 1.0000 0 1.008 -6.487888 2.078587 1.859510
12 H 1.0000 0 1.008 -5.782239 -0.163316 -3.496734
13 H 1.0000 0 1.008 -1.390999 1.433928 -2.667437
14 H 1.0000 0 1.008 -2.644977 -3.967451 -1.595512
15 H 1.0000 0 1.008 1.954421 -4.614647 -0.717161
16 H 1.0000 0 1.008 2.644932 0.727231 -2.055941
17 H 1.0000 0 1.008 6.381354 -2.044924 -1.195337
18 H 1.0000 0 1.008 8.773351 -0.725322 2.467554
19 H 1.0000 0 1.008 5.999773 0.904649 3.842027
20 H 1.0000 0 1.008 2.243544 3.126822 1.834211
21 H 1.0000 0 1.008 1.832942 0.331873 3.663319
22 H 1.0000 0 1.008 -2.382861 0.044775 2.876331
23 H 1.0000 0 1.008 -2.281403 3.272518 1.700359
--------------------------------
INTERNAL COORDINATES (ANGSTROEM)
--------------------------------
C 0 0 0 0.000000000000 0.00000000 0.00000000
C 1 0 0 1.342880103106 0.00000000 0.00000000
C 2 1 0 1.507664653029 126.59534472 0.00000000
C 3 2 1 1.514443782583 112.13178428 118.04756845
C 4 3 2 1.358318023694 116.48122513 181.02898858
C 5 4 3 1.514916576090 116.16777547 358.88806547
C 6 5 4 1.503893996889 112.40297441 180.32020087
C 7 6 5 1.342494726154 126.95438221 234.27100320
C 6 5 4 1.532668145579 109.55679058 51.44525691
C 9 6 5 1.527623910521 112.52520503 317.91341217
H 1 2 3 1.102605045439 121.73236836 180.13517882
H 1 2 3 1.097006535669 123.67277922 359.96502178
H 2 1 3 1.101898897724 116.63787846 179.81053873
H 3 2 1 1.117546614834 105.88666264 236.81464648
H 4 3 2 1.097963358528 121.94224775 359.73117520
H 5 4 3 1.094990023289 121.27125278 178.59557532
H 6 5 4 1.122859316254 105.53468003 293.95965672
H 7 6 5 1.102139422266 116.36893002 54.43128405
H 8 7 6 1.102074146752 121.77069033 180.09620659
H 8 7 6 1.097546713490 123.60396858 359.92385586
H 9 6 5 1.113130903481 107.97221705 193.24160579
H 9 6 5 1.111252365932 106.83204714 79.17041437
H 10 9 6 1.110238427031 107.94917967 103.49697308
H 10 9 6 1.107233950386 113.10900726 225.69664120
---------------------------
INTERNAL COORDINATES (A.U.)
---------------------------
C 0 0 0 0.000000000000 0.00000000 0.00000000
C 1 0 0 2.537675625562 0.00000000 0.00000000
C 2 1 0 2.849073296019 126.59534472 0.00000000
C 3 2 1 2.861883994302 112.13178428 118.04756845
C 4 3 2 2.566849067552 116.48122513 181.02898858
C 5 4 3 2.862777444547 116.16777547 358.88806547
C 6 5 4 2.841947788569 112.40297441 180.32020087
C 7 6 5 2.536947368665 126.95438221 234.27100320
C 6 5 4 2.896323049329 109.55679058 51.44525691
C 9 6 5 2.886790826515 112.52520503 317.91341217
H 1 2 3 2.083621569760 121.73236836 180.13517882
H 1 2 3 2.073041919536 123.67277922 359.96502178
H 2 1 3 2.082287143968 116.63787846 179.81053873
H 3 2 1 2.111857043926 105.88666264 236.81464648
H 4 3 2 2.074850052698 121.94224775 359.73117520
H 5 4 3 2.069231263392 121.27125278 178.59557532
H 6 5 4 2.121896594642 105.53468003 293.95965672
H 7 6 5 2.082741669480 116.36893002 54.43128405
H 8 7 6 2.082618316636 121.77069033 180.09620659
H 8 7 6 2.074062707681 123.60396858 359.92385586
H 9 6 5 2.103512558783 107.97221705 193.24160579
H 9 6 5 2.099962637284 106.83204714 79.17041437
H 10 9 6 2.098046570443 107.94917967 103.49697308
H 10 9 6 2.092368932409 113.10900726 225.69664120
************************************************************
* 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 ... 4753
Total number of primitive shell pairs ... 18317
Primitive shell pairs kept ... 11953
la=0 lb=0: 1572 shell pairs
la=1 lb=0: 1786 shell pairs
la=1 lb=1: 533 shell pairs
la=2 lb=0: 516 shell pairs
la=2 lb=1: 298 shell pairs
la=2 lb=2: 48 shell pairs
Checking whether 4 symmetric matrices of dimension 210 fit in memory
:Max Core in MB = 4096.00
MB in use = 9.70
MB left = 4086.30
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= 502.414763446077 Eh
Diagonalization of the overlap matrix:
Smallest eigenvalue ... 5.174e-04
Time for diagonalization ... 0.005 sec
Threshold for overlap eigenvalues ... 1.000e-07
Number of eigenvalues below threshold ... 0
Time for construction of square roots ... 0.002 sec
Total time needed ... 0.008 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 ... 104526
Total number of batches ... 1647
Average number of points per batch ... 63
Average number of grid points per atom ... 4355
Grids setup in 0.6 sec
Initializing property integral containers ... done ( 0.0 sec)
SHARK setup successfully completed in 0.8 seconds
Maximum memory used throughout the entire STARTUP-calculation: 27.6 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 0.6 sec
Maximum memory used throughout the entire GUESS-calculation: 12.6 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 -388.5923169256486176 0.00e+00 2.20e-03 2.36e-02 2.68e-02 0.700 0.4
2 -388.5949023853220865 -2.59e-03 1.90e-03 2.01e-02 2.04e-02 0.700 0.4
***Turning on AO-DIIS***
3 -388.5968176859568644 -1.92e-03 1.41e-03 1.50e-02 1.46e-02 0.700 0.4
4 -388.5981594980581235 -1.34e-03 3.40e-03 3.59e-02 1.03e-02 0.000 0.4
*** Initializing SOSCF ***
---------------------------------------S-O-S-C-F--------------------------------------
Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec)
--------------------------------------------------------------------------------------
5 -388.6013011595795774 -3.14e-03 1.01e-04 6.01e-04 3.69e-04 0.4
*** Restarting incremental Fock matrix formation ***
6 -388.6013030483912303 -1.89e-06 8.34e-05 4.74e-04 7.09e-05 0.4
7 -388.6013026581733243 3.90e-07 4.78e-05 3.31e-04 1.08e-04 0.3
8 -388.6013037228024700 -1.06e-06 2.45e-05 3.52e-04 6.27e-05 0.1
9 -388.6013035127558055 2.10e-07 1.73e-05 2.42e-04 1.31e-04 0.1
10 -388.6013037691654404 -2.56e-07 4.13e-06 4.59e-05 8.28e-06 0.1
11 -388.6013037647689430 4.40e-09 2.70e-06 3.78e-05 2.24e-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 : -388.60130377145725 Eh -10574.37907 eV
Components:
Nuclear Repulsion : 502.41476344607651 Eh 13671.40075 eV
Electronic Energy : -891.01606721753376 Eh -24245.77982 eV
One Electron Energy: -1518.92902891773701 Eh -41332.16016 eV
Two Electron Energy: 627.91296170020325 Eh 17086.38034 eV
Virial components:
Potential Energy : -772.57711651599618 Eh -21022.89212 eV
Kinetic Energy : 383.97581274453893 Eh 10448.51306 eV
Virial Ratio : 2.01204630831785
DFT components:
N(Alpha) : 37.000003411680 electrons
N(Beta) : 37.000003411680 electrons
N(Total) : 74.000006823360 electrons
E(X) : -56.333488311123 Eh
E(C) : -2.432004038979 Eh
E(XC) : -58.765492350103 Eh
---------------
SCF CONVERGENCE
---------------
Last Energy change ... -4.3965e-09 Tolerance : 1.0000e-08
Last MAX-Density change ... 3.7799e-05 Tolerance : 1.0000e-07
Last RMS-Density change ... 2.6964e-06 Tolerance : 5.0000e-09
Last DIIS Error ... 3.6914e-04 Tolerance : 5.0000e-07
Last Orbital Gradient ... 2.2428e-05 Tolerance : 1.0000e-05
Last Orbital Rotation ... 3.6469e-05 Tolerance : 1.0000e-05
Total SCF time: 0 days 0 hours 0 min 3 sec
Finished LeanSCF after 3.8 sec
Maximum memory used throughout the entire LEANSCF-calculation: 13.5 MB
-------------------------------------------------------------------------------
DFT DISPERSION CORRECTION
DFTD4 V3.4.0
-------------------------------------------------------------------------------
------------------------- ----------------
Dispersion correction -0.024701961
------------------------- ----------------
------------------------- --------------------
FINAL SINGLE POINT ENERGY -388.626005731972
------------------------- --------------------
************************************************************
* 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 : -0.000513857 0.000155219 0.000037173
2 C : -0.000439872 0.000073897 -0.000214052
3 C : -0.000175046 0.000051588 -0.000164494
4 C : -0.000110558 -0.000400716 -0.000216227
5 C : 0.000072814 -0.000433521 -0.000185074
6 C : 0.000226356 -0.000004365 -0.000096202
7 C : 0.000488674 -0.000063013 -0.000043567
8 C : 0.000491323 0.000033009 0.000205932
9 C : 0.000104991 0.000260392 0.000277913
10 C : -0.000135468 0.000239308 0.000262901
11 H : -0.000091613 0.000016146 0.000001057
12 H : -0.000131781 0.000036506 0.000024483
13 H : -0.000103550 0.000010970 -0.000069913
14 H : -0.000052825 0.000037763 -0.000089832
15 H : -0.000032773 -0.000152984 -0.000051204
16 H : 0.000010442 -0.000161072 -0.000039032
17 H : 0.000086048 0.000011590 -0.000066336
18 H : 0.000118569 -0.000025880 -0.000025590
19 H : 0.000086333 -0.000005525 0.000031455
20 H : 0.000120752 0.000007964 0.000064494
21 H : 0.000021888 0.000131475 0.000064656
22 H : 0.000014778 0.000042195 0.000113710
23 H : -0.000033307 0.000023545 0.000104430
24 H : -0.000022320 0.000115508 0.000073319
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 ... 0.0014718964
RMS gradient ... 0.0001734647
MAX gradient ... 0.0005138572
------------------
CARTESIAN GRADIENT
------------------
1 C : 0.005351018 -0.000777839 -0.000861127
2 C : 0.003181006 -0.002355165 -0.003406211
3 C : 0.012378482 0.008926896 -0.000750607
4 C : -0.016799604 0.000505251 0.005562212
5 C : 0.015684796 -0.005678590 0.004872794
6 C : -0.010217834 0.010945883 0.006414195
7 C : -0.003908304 -0.000764181 -0.004170681
8 C : -0.004500568 -0.000616913 -0.002968066
9 C : -0.009025924 -0.006112115 -0.003412024
10 C : 0.004903140 0.000130057 0.003683175
11 H : -0.001098675 0.000925715 0.001915103
12 H : -0.003027463 -0.000717001 -0.002521269
13 H : -0.002854524 0.001965587 0.003154642
14 H : -0.002971586 -0.000358380 -0.001417609
15 H : 0.003252458 0.000489915 0.000318319
16 H : -0.004146652 0.002841545 -0.001185318
17 H : 0.002113796 -0.001537536 -0.002891655
18 H : 0.001940707 0.001639727 0.003472515
19 H : 0.000394853 0.000961680 0.002097647
20 H : 0.003044307 -0.001644977 -0.001127356
21 H : 0.002328718 0.000848054 -0.000605061
22 H : 0.001525798 -0.002313087 0.000118279
23 H : 0.004062674 -0.006403080 -0.001226754
24 H : -0.001610621 -0.000901445 -0.005065141
Difference to translation invariance:
: 0.0000000000 0.0000000000 0.0000000000
Difference to rotation invariance:
: 0.0002584481 0.0002570609 0.0003547673
Norm of the Cartesian gradient ... 0.0406115502
RMS gradient ... 0.0047861171
MAX gradient ... 0.0167996045
-------
TIMINGS
-------
Total SCF gradient time .... 0.716 sec
Densities .... 0.001 sec ( 0.1%)
One electron gradient .... 0.041 sec ( 5.8%)
RI-J Coulomb gradient .... 0.144 sec ( 20.1%)
XC gradient .... 0.497 sec ( 69.4%)
Maximum memory used throughout the entire SCFGRAD-calculation: 32.3 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 .... -388.626005732 Eh
Current gradient norm .... 0.040611550 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 .... 0.972227166
Lowest eigenvalues of augmented Hessian:
-0.004768598 0.015204747 0.015623042 0.015991590 0.019767161
Length of the computed step .... 0.240724788
The final length of the internal step .... 0.240724788
Converting the step to Cartesian space:
Initial RMS(Int)= 0.0223507355
Transforming coordinates:
Iter 0: RMS(Cart)= 0.0598553992 RMS(Int)= 0.5819941253
done
Storing new coordinates .... done
The predicted energy change is .... -0.002522465
Previously predicted energy change .... -0.017416355
Actually observed energy change .... -0.017412935
Ratio of predicted to observed change .... 0.999803646
New trust radius .... 0.450000000
.--------------------.
----------------------|Geometry convergence|-------------------------
Item value Tolerance Converged
---------------------------------------------------------------------
Energy change -0.0174129353 0.0000050000 NO
RMS gradient 0.0026599516 0.0001000000 NO
MAX gradient 0.0099533403 0.0003000000 NO
RMS step 0.0223507355 0.0020000000 NO
MAX step 0.0888101134 0.0040000000 NO
-------------------------------------------------------------------------
........................................................
Max(Bonds) 0.0166 Max(Angles) 1.71
Max(Dihed) 5.09 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) 1.3429 -0.001977 0.0020 1.3449
2. B(C 2,C 1) 1.5077 -0.001277 0.0020 1.5097
3. B(C 3,C 2) 1.5144 -0.003031 0.0048 1.5193
4. B(C 4,C 3) 1.3583 0.005355 -0.0056 1.3527
5. B(C 5,C 4) 1.5149 -0.002288 0.0030 1.5179
6. B(C 6,C 5) 1.5039 -0.003299 0.0050 1.5089
7. B(C 7,C 6) 1.3425 -0.002520 0.0025 1.3450
8. B(C 8,C 5) 1.5327 -0.009034 0.0150 1.5476
9. B(C 9,C 8) 1.5276 -0.009953 0.0166 1.5443
10. B(C 9,C 2) 1.5416 -0.005483 0.0097 1.5513
11. B(H 10,C 0) 1.1026 0.000600 -0.0012 1.1014
12. B(H 11,C 0) 1.0970 -0.003163 0.0058 1.1028
13. B(H 12,C 1) 1.1019 -0.002541 0.0046 1.1065
14. B(H 13,C 2) 1.1175 -0.000469 0.0010 1.1185
15. B(H 14,C 3) 1.0980 -0.002422 0.0043 1.1023
16. B(H 15,C 4) 1.0950 -0.004282 0.0073 1.1023
17. B(H 16,C 5) 1.1229 0.001689 -0.0036 1.1193
18. B(H 17,C 6) 1.1021 -0.002385 0.0043 1.1064
19. B(H 18,C 7) 1.1021 0.000342 -0.0007 1.1014
20. B(H 19,C 7) 1.0975 -0.002862 0.0052 1.1028
21. B(H 20,C 8) 1.1131 0.001750 -0.0036 1.1096
22. B(H 21,C 8) 1.1113 0.001427 -0.0028 1.1084
23. B(H 22,C 9) 1.1102 0.001441 -0.0029 1.1074
24. B(H 23,C 9) 1.1072 -0.000774 0.0015 1.1088
25. A(C 1,C 0,H 10) 121.73 0.001519 -0.36 121.38
26. A(H 10,C 0,H 11) 114.59 -0.003305 0.76 115.36
27. A(C 1,C 0,H 11) 123.67 0.001785 -0.41 123.26
28. A(C 0,C 1,H 12) 116.64 -0.003026 0.65 117.29
29. A(C 2,C 1,H 12) 116.77 0.005146 -1.06 115.71
30. A(C 0,C 1,C 2) 126.60 -0.002120 0.40 127.00
31. A(C 9,C 2,H 13) 110.23 0.003434 -1.64 108.59
32. A(C 3,C 2,C 9) 105.12 -0.002299 1.71 106.83
33. A(C 1,C 2,H 13) 105.89 -0.002524 0.39 106.28
34. A(C 3,C 2,H 13) 109.00 0.003394 -1.28 107.72
35. A(C 1,C 2,C 9) 114.44 -0.000113 0.34 114.78
36. A(C 1,C 2,C 3) 112.13 -0.001457 0.37 112.50
37. A(C 4,C 3,H 14) 121.56 -0.000974 -0.13 121.43
38. A(C 2,C 3,C 4) 116.48 -0.002639 1.28 117.76
39. A(C 2,C 3,H 14) 121.94 0.003647 -1.15 120.79
40. A(C 5,C 4,H 15) 122.56 0.004638 -1.31 121.25
41. A(C 3,C 4,H 15) 121.27 -0.001217 -0.04 121.23
42. A(C 3,C 4,C 5) 116.17 -0.003420 1.36 117.52
43. A(C 4,C 5,C 8) 109.56 0.000172 0.51 110.07
44. A(C 8,C 5,H 16) 109.23 0.003464 -1.45 107.78
45. A(C 6,C 5,H 16) 104.78 -0.001663 0.41 105.19
46. A(C 4,C 5,H 16) 105.53 0.001048 -0.24 105.29
47. A(C 4,C 5,C 6) 112.40 -0.001954 0.46 112.86
48. A(C 6,C 5,C 8) 114.78 -0.000748 0.20 114.99
49. A(C 7,C 6,H 17) 116.68 -0.002858 0.61 117.29
50. A(C 5,C 6,H 17) 116.37 0.004587 -0.94 115.43
51. A(C 5,C 6,C 7) 126.95 -0.001729 0.33 127.28
52. A(C 6,C 7,H 19) 123.60 0.001498 -0.35 123.26
53. A(C 6,C 7,H 18) 121.77 0.001663 -0.38 121.39
54. A(H 18,C 7,H 19) 114.63 -0.003161 0.73 115.36
55. A(C 5,C 8,C 9) 112.53 -0.000275 0.96 113.48
56. A(H 20,C 8,H 21) 106.38 0.000991 -0.49 105.89
57. A(C 9,C 8,H 21) 110.35 0.001828 -0.45 109.90
58. A(C 5,C 8,H 21) 106.83 -0.002273 0.65 107.49
59. A(C 9,C 8,H 20) 112.43 -0.000159 -0.62 111.81
60. A(C 5,C 8,H 20) 107.97 -0.000182 -0.02 107.95
61. A(C 2,C 9,C 8) 111.73 0.001288 0.55 112.28
62. A(H 22,C 9,H 23) 110.20 0.004126 -1.62 108.58
63. A(C 8,C 9,H 23) 113.11 0.003548 -1.33 111.78
64. A(C 2,C 9,H 23) 108.20 -0.007415 1.14 109.34
65. A(C 8,C 9,H 22) 107.95 -0.000687 0.78 108.73
66. A(C 2,C 9,H 22) 105.37 -0.000994 0.61 105.99
67. D(H 12,C 1,C 0,H 10) -0.05 0.000132 -0.17 -0.22
68. D(C 2,C 1,C 0,H 11) -0.03 -0.000231 0.35 0.31
69. D(C 2,C 1,C 0,H 10) -179.86 -0.000171 0.20 -179.67
70. D(H 12,C 1,C 0,H 11) 179.78 0.000072 -0.01 179.76
71. D(C 3,C 2,C 1,C 0) 118.05 -0.001981 1.57 119.62
72. D(C 9,C 2,C 1,C 0) -1.56 0.002228 -1.08 -2.65
73. D(H 13,C 2,C 1,C 0) -123.19 -0.000235 0.47 -122.71
74. D(C 9,C 2,C 1,H 12) 178.63 0.001938 -0.72 177.91
75. D(C 3,C 2,C 1,H 12) -61.76 -0.002270 1.93 -59.83
76. D(H 14,C 3,C 2,C 9) 124.66 -0.000912 1.17 125.83
77. D(H 14,C 3,C 2,C 1) -0.27 0.001697 -0.54 -0.81
78. D(C 4,C 3,C 2,C 1) -178.97 -0.000001 1.54 -177.43
79. D(C 4,C 3,C 2,C 9) -54.04 -0.002610 3.25 -50.80
80. D(C 4,C 3,C 2,H 13) 64.12 0.001829 1.65 65.76
81. D(C 5,C 4,C 3,C 2) -1.11 0.001641 -1.09 -2.20
82. D(H 15,C 4,C 3,H 14) -0.11 0.000338 0.10 -0.01
83. D(H 15,C 4,C 3,C 2) 178.60 0.002094 -1.95 176.65
84. D(C 5,C 4,C 3,H 14) -179.82 -0.000115 0.96 -178.86
85. D(C 8,C 5,C 4,H 15) -128.26 0.001930 -1.22 -129.47
86. D(C 8,C 5,C 4,C 3) 51.45 0.002371 -2.09 49.35
87. D(C 6,C 5,C 4,H 15) 0.62 -0.000471 -0.21 0.41
88. D(H 16,C 5,C 4,C 3) -66.04 -0.002348 -0.51 -66.55
89. D(C 6,C 5,C 4,C 3) -179.68 -0.000031 -1.09 -180.77
90. D(H 17,C 6,C 5,C 8) -179.47 -0.000957 0.06 -179.41
91. D(H 17,C 6,C 5,C 4) 54.43 0.001141 -1.16 53.27
92. D(C 7,C 6,C 5,H 16) 120.17 0.001536 -1.34 118.83
93. D(C 7,C 6,C 5,C 8) 0.37 -0.001196 0.06 0.42
94. D(C 7,C 6,C 5,C 4) -125.73 0.000901 -1.16 -126.89
95. D(H 19,C 7,C 6,C 5) -0.08 0.000165 -0.02 -0.10
96. D(H 18,C 7,C 6,H 17) -0.06 -0.000194 0.11 0.05
97. D(H 18,C 7,C 6,C 5) -179.90 0.000036 0.11 -179.79
98. D(H 19,C 7,C 6,H 17) 179.76 -0.000065 -0.03 179.74
99. D(H 20,C 8,C 5,H 16) -51.61 -0.000421 1.73 -49.88
100. D(H 20,C 8,C 5,C 6) 65.69 -0.000580 1.41 67.10
101. D(H 20,C 8,C 5,C 4) -166.76 -0.003697 2.57 -164.19
102. D(C 9,C 8,C 5,H 16) 73.06 -0.000945 1.57 74.62
103. D(C 9,C 8,C 5,C 6) -169.64 -0.001104 1.25 -168.39
104. D(C 9,C 8,C 5,C 4) -42.09 -0.004221 2.41 -39.68
105. D(H 22,C 9,C 8,H 21) -15.73 0.000273 0.94 -14.78
106. D(H 22,C 9,C 8,H 20) -134.32 -0.002103 2.31 -132.01
107. D(H 22,C 9,C 8,C 5) 103.50 -0.001538 2.08 105.58
108. D(C 2,C 9,C 8,H 20) 110.27 -0.001200 0.83 111.10
109. D(C 2,C 9,C 8,C 5) -11.91 -0.000635 0.60 -11.31
110. D(H 22,C 9,C 2,H 13) -175.25 0.001069 -3.75 -179.00
111. D(H 22,C 9,C 2,C 3) -57.93 0.005481 -5.09 -63.02
112. D(C 2,C 9,C 8,H 21) -131.14 0.001176 -0.54 -131.67
113. D(H 22,C 9,C 2,C 1) 65.54 0.001906 -3.36 62.18
114. D(C 8,C 9,C 2,H 13) -58.28 0.000326 -2.20 -60.48
115. D(C 8,C 9,C 2,C 3) 59.05 0.004738 -3.54 55.51
116. D(C 8,C 9,C 2,C 1) -177.49 0.001163 -1.81 -179.29
----------------------------------------------------------------------------
Geometry step timings:
Preparation and reading OPT file: 0.000 s ( 0.737 %)
Internal coordinates : 0.000 s ( 1.117 %)
B/P matrices and projection : 0.002 s (53.374 %)
Hessian update/contruction : 0.001 s (11.238 %)
Making the step : 0.001 s (20.956 %)
Converting the step to Cartesian: 0.000 s ( 1.564 %)
Storing new data : 0.000 s ( 0.380 %)
Checking convergence : 0.000 s ( 0.469 %)
Final printing : 0.000 s (10.165 %)
Total time : 0.004 s
Time for energy+gradient : 7.599 s
Time for complete geometry iter : 8.183 s
*************************************************************
* GEOMETRY OPTIMIZATION CYCLE 3 *
*************************************************************
---------------------------------
CARTESIAN COORDINATES (ANGSTROEM)
---------------------------------
C -3.689109 0.687519 0.001748
C -2.746012 0.243398 -0.848015
C -1.257965 0.180079 -0.601356
C -0.715760 -1.236477 -0.688252
C 0.599064 -1.422691 -0.431562
C 1.433696 -0.191916 -0.127953
C 2.877934 -0.519765 0.160803
C 3.597446 -0.152762 1.236282
C 0.731212 0.671900 0.947234
C -0.800698 0.749713 0.767103
H -4.755478 0.687212 -0.273961
H -3.461982 1.072985 1.009685
H -3.085217 -0.126001 -1.834301
H -0.779219 0.779419 -1.415386
H -1.386607 -2.085752 -0.897354
H 1.043036 -2.431589 -0.423328
H 1.450866 0.395498 -1.080579
H 3.389810 -1.128645 -0.608250
H 4.653457 -0.445431 1.347086
H 3.187596 0.457006 2.058674
H 1.199354 1.677825 0.937581
H 0.973057 0.234761 1.936679
H -1.282506 0.116505 1.537273
H -1.175977 1.787205 0.877116
----------------------------
CARTESIAN COORDINATES (A.U.)
----------------------------
NO LB ZA FRAG MASS X Y Z
0 C 6.0000 0 12.011 -6.971405 1.299222 0.003302
1 C 6.0000 0 12.011 -5.189210 0.459956 -1.602516
2 C 6.0000 0 12.011 -2.377209 0.340301 -1.136399
3 C 6.0000 0 12.011 -1.352591 -2.336603 -1.300608
4 C 6.0000 0 12.011 1.132066 -2.688497 -0.815534
5 C 6.0000 0 12.011 2.709292 -0.362670 -0.241796
6 C 6.0000 0 12.011 5.438507 -0.982214 0.303874
7 C 6.0000 0 12.011 6.798187 -0.288678 2.336233
8 C 6.0000 0 12.011 1.381790 1.269708 1.790013
9 C 6.0000 0 12.011 -1.513101 1.416752 1.449614
10 H 1.0000 0 1.008 -8.986551 1.298643 -0.517712
11 H 1.0000 0 1.008 -6.542197 2.027649 1.908028
12 H 1.0000 0 1.008 -5.830215 -0.238107 -3.466326
13 H 1.0000 0 1.008 -1.472511 1.472889 -2.674693
14 H 1.0000 0 1.008 -2.620307 -3.941501 -1.695752
15 H 1.0000 0 1.008 1.971053 -4.595038 -0.799975
16 H 1.0000 0 1.008 2.741739 0.747383 -2.041999
17 H 1.0000 0 1.008 6.405813 -2.132830 -1.149425
18 H 1.0000 0 1.008 8.793760 -0.841743 2.545624
19 H 1.0000 0 1.008 6.023683 0.863616 3.890330
20 H 1.0000 0 1.008 2.266450 3.170629 1.771771
21 H 1.0000 0 1.008 1.838811 0.443635 3.659793
22 H 1.0000 0 1.008 -2.423584 0.220162 2.905024
23 H 1.0000 0 1.008 -2.222274 3.377329 1.657508
--------------------------------
INTERNAL COORDINATES (ANGSTROEM)
--------------------------------
C 0 0 0 0.000000000000 0.00000000 0.00000000
C 1 0 0 1.344905850500 0.00000000 0.00000000
C 2 1 0 1.509680172416 126.99931631 0.00000000
C 3 2 1 1.519265754564 112.42868275 119.60432522
C 4 3 2 1.352526272495 117.67486336 182.58667131
C 5 4 3 1.517760176944 117.44518285 357.80020794
C 6 5 4 1.508870175941 112.85749089 179.21127271
C 7 6 5 1.345006345709 127.28433592 233.11119016
C 6 5 4 1.547801746967 109.99515727 49.30114140
C 9 6 5 1.544425647161 113.40823955 320.32706401
H 1 2 3 1.101435030599 121.37647541 180.33472724
H 1 2 3 1.102773326416 123.26434291 0.31647244
H 2 1 3 1.106469624937 117.28907766 179.44204772
H 3 2 1 1.118503548493 106.29045295 237.29178225
H 4 3 2 1.102282738131 120.79931261 359.20364550
H 5 4 3 1.102295154912 121.26350746 176.60398352
H 6 5 4 1.119306649158 105.29308786 293.43369982
H 7 6 5 1.106433053713 115.42778978 53.27223342
H 8 7 6 1.101405197548 121.38856676 180.21147516
H 8 7 6 1.102779903462 123.25494106 359.90028382
H 9 6 5 1.109565020725 107.96461490 195.83591779
H 9 6 5 1.108413628704 107.51560249 82.03545965
H 10 9 6 1.107362964436 108.76213843 105.60151004
H 10 9 6 1.108750145509 111.79575546 225.49837470
---------------------------
INTERNAL COORDINATES (A.U.)
---------------------------
C 0 0 0 0.000000000000 0.00000000 0.00000000
C 1 0 0 2.541503733354 0.00000000 0.00000000
C 2 1 0 2.852882075678 126.99931631 0.00000000
C 3 2 1 2.870996200771 112.42868275 119.60432522
C 4 3 2 2.555904243949 117.67486336 182.58667131
C 5 4 3 2.868151071396 117.44518285 357.80020794
C 6 5 4 2.851351404171 112.85749089 179.21127271
C 7 6 5 2.541693641776 127.28433592 233.11119016
C 6 5 4 2.924921411373 109.99515727 49.30114140
C 9 6 5 2.918541507338 113.40823955 320.32706401
H 1 2 3 2.081410562139 121.37647541 180.33472724
H 1 2 3 2.083939574720 123.26434291 0.31647244
H 2 1 3 2.090924566633 117.28907766 179.44204772
H 3 2 1 2.113665386470 106.29045295 237.29178225
H 4 3 2 2.083012497217 120.79931261 359.20364550
H 5 4 3 2.083035961532 121.26350746 176.60398352
H 6 5 4 2.115183026786 105.29308786 293.43369982
H 7 6 5 2.090855457036 115.42778978 53.27223342
H 8 7 6 2.081354185843 121.38856676 180.21147516
H 8 7 6 2.083952003536 123.25494106 359.90028382
H 9 6 5 2.096774016949 107.96461490 195.83591779
H 9 6 5 2.094598201357 107.51560249 82.03545965
H 10 9 6 2.092612733632 108.76213843 105.60151004
H 10 9 6 2.095234125957 111.79575546 225.49837470
************************************************************
* 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 ... 4743
Total number of primitive shell pairs ... 18317
Primitive shell pairs kept ... 11903
la=0 lb=0: 1568 shell pairs
la=1 lb=0: 1781 shell pairs
la=1 lb=1: 532 shell pairs
la=2 lb=0: 516 shell pairs
la=2 lb=1: 298 shell pairs
la=2 lb=2: 48 shell pairs
Checking whether 4 symmetric matrices of dimension 210 fit in memory
:Max Core in MB = 4096.00
MB in use = 9.68
MB left = 4086.32
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= 499.442117184290 Eh
Diagonalization of the overlap matrix:
Smallest eigenvalue ... 5.534e-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 ... 104597
Total number of batches ... 1650
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: 27.6 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: 12.6 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 -388.6024256353102260 0.00e+00 8.86e-04 8.05e-03 9.73e-03 0.700 0.2
2 -388.6030631582205501 -6.38e-04 7.84e-04 7.02e-03 7.51e-03 0.700 0.1
***Turning on AO-DIIS***
3 -388.6035549209680653 -4.92e-04 5.98e-04 5.28e-03 5.44e-03 0.700 0.1
4 -388.6039039593462689 -3.49e-04 1.46e-03 1.26e-02 3.86e-03 0.000 0.1
*** Initializing SOSCF ***
---------------------------------------S-O-S-C-F--------------------------------------
Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec)
--------------------------------------------------------------------------------------
5 -388.6047219551393823 -8.18e-04 4.83e-05 3.68e-04 1.16e-04 0.1
*** Restarting incremental Fock matrix formation ***
6 -388.6047226214562329 -6.66e-07 4.03e-05 2.77e-04 8.89e-05 0.1
7 -388.6047227162434297 -9.48e-08 2.09e-05 1.15e-04 4.38e-05 0.1
8 -388.6047227675085765 -5.13e-08 1.71e-05 1.28e-04 4.64e-05 0.1
9 -388.6047227758530767 -8.34e-09 1.16e-05 8.05e-05 4.13e-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 : -388.60472281249639 Eh -10574.47210 eV
Components:
Nuclear Repulsion : 499.44211718429011 Eh 13590.51094 eV
Electronic Energy : -888.04683999678650 Eh -24164.98304 eV
One Electron Energy: -1513.02113260475267 Eh -41171.39813 eV
Two Electron Energy: 624.97429260796616 Eh 17006.41509 eV
Virial components:
Potential Energy : -772.45821415598425 Eh -21019.65663 eV
Kinetic Energy : 383.85349134348792 Eh 10445.18452 eV
Virial Ratio : 2.01237772112578
DFT components:
N(Alpha) : 37.000056242402 electrons
N(Beta) : 37.000056242402 electrons
N(Total) : 74.000112484804 electrons
E(X) : -56.304554940706 Eh
E(C) : -2.428530043745 Eh
E(XC) : -58.733084984451 Eh
---------------
SCF CONVERGENCE
---------------
Last Energy change ... 8.3445e-09 Tolerance : 1.0000e-08
Last MAX-Density change ... 8.0499e-05 Tolerance : 1.0000e-07
Last RMS-Density change ... 1.1611e-05 Tolerance : 5.0000e-09
Last DIIS Error ... 1.1566e-04 Tolerance : 5.0000e-07
Last Orbital Gradient ... 4.1303e-05 Tolerance : 1.0000e-05
Last Orbital Rotation ... 6.9130e-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: 13.5 MB
-------------------------------------------------------------------------------
DFT DISPERSION CORRECTION
DFTD4 V3.4.0
-------------------------------------------------------------------------------
------------------------- ----------------
Dispersion correction -0.024486374
------------------------- ----------------
------------------------- --------------------
FINAL SINGLE POINT ENERGY -388.629209186117
------------------------- --------------------
************************************************************
* 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 : -0.000513300 0.000140915 0.000044192
2 C : -0.000436572 0.000064802 -0.000206363
3 C : -0.000178953 0.000052261 -0.000164225
4 C : -0.000107007 -0.000397586 -0.000232602
5 C : 0.000076393 -0.000431375 -0.000198492
6 C : 0.000230961 -0.000006063 -0.000096636
7 C : 0.000480341 -0.000070211 -0.000037795
8 C : 0.000485040 0.000022601 0.000211775
9 C : 0.000100947 0.000271639 0.000271829
10 C : -0.000127908 0.000255989 0.000261813
11 H : -0.000090236 0.000013911 0.000002621
12 H : -0.000130719 0.000032753 0.000026072
13 H : -0.000102861 0.000008638 -0.000067062
14 H : -0.000052770 0.000037833 -0.000088625
15 H : -0.000030266 -0.000149443 -0.000052763
16 H : 0.000009051 -0.000156759 -0.000040273
17 H : 0.000086119 0.000012421 -0.000066695
18 H : 0.000116193 -0.000027636 -0.000023112
19 H : 0.000083909 -0.000006938 0.000032531
20 H : 0.000119039 0.000005249 0.000065962
21 H : 0.000020583 0.000133993 0.000061751
22 H : 0.000012803 0.000044765 0.000114729
23 H : -0.000034132 0.000028916 0.000108415
24 H : -0.000016655 0.000119324 0.000072953
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 ... 0.0014694954
RMS gradient ... 0.0001731817
MAX gradient ... 0.0005132996
------------------
CARTESIAN GRADIENT
------------------
1 C : 0.000877239 -0.000901184 -0.001842247
2 C : 0.002251537 -0.000685022 -0.001812516
3 C : 0.005256997 0.004382225 -0.002085003
4 C : -0.005962635 -0.000466420 0.001321315
5 C : 0.005732415 -0.001840777 0.001422010
6 C : -0.003542818 0.006077202 0.001088156
7 C : -0.001923652 -0.000055304 -0.003068829
8 C : -0.000410692 -0.001322360 -0.001699141
9 C : -0.003223070 -0.001543440 0.000462253
10 C : -0.001107049 0.001890600 0.005434181
11 H : -0.000363282 0.000515369 0.001238136
12 H : -0.001523814 0.000442171 0.000927553
13 H : -0.002283531 0.000584829 0.000231146
14 H : -0.001368397 -0.000566363 -0.000603757
15 H : 0.000887041 -0.001068917 0.000345615
16 H : -0.001517697 -0.000948609 0.000031347
17 H : 0.001046790 -0.001772762 -0.000616428
18 H : 0.002039775 0.000050251 0.000894812
19 H : 0.000118256 0.000626811 0.001272265
20 H : 0.001129906 0.000310178 0.001236825
21 H : 0.001274394 -0.000852355 0.000146398
22 H : 0.001057189 -0.000115145 -0.000732420
23 H : 0.002413173 -0.002788863 -0.001781116
24 H : -0.000858076 0.000047886 -0.001810556
Difference to translation invariance:
: -0.0000000000 -0.0000000000 0.0000000000
Difference to rotation invariance:
: 0.0001755995 0.0002756997 0.0003176598
Norm of the Cartesian gradient ... 0.0177412382
RMS gradient ... 0.0020908250
MAX gradient ... 0.0060772018
-------
TIMINGS
-------
Total SCF gradient time .... 0.802 sec
Densities .... 0.001 sec ( 0.1%)
One electron gradient .... 0.045 sec ( 5.6%)
RI-J Coulomb gradient .... 0.186 sec ( 23.2%)
XC gradient .... 0.532 sec ( 66.3%)
Maximum memory used throughout the entire SCFGRAD-calculation: 32.3 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 .... -388.629209186 Eh
Current gradient norm .... 0.017741238 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 .... 0.978597388
Lowest eigenvalues of augmented Hessian:
-0.001495504 0.015113663 0.015482084 0.015905612 0.019212965
Length of the computed step .... 0.210284880
The final length of the internal step .... 0.210284880
Converting the step to Cartesian space:
Initial RMS(Int)= 0.0195244610
Transforming coordinates:
Iter 0: RMS(Cart)= 0.0433389409 RMS(Int)= 1.0053742931
done
Storing new coordinates .... done
The predicted energy change is .... -0.000780817
Previously predicted energy change .... -0.002522465
Actually observed energy change .... -0.003203454
Ratio of predicted to observed change .... 1.269969465
New trust radius .... 0.450000000
.--------------------.
----------------------|Geometry convergence|-------------------------
Item value Tolerance Converged
---------------------------------------------------------------------
Energy change -0.0032034541 0.0000050000 NO
RMS gradient 0.0010566933 0.0001000000 NO
MAX gradient 0.0029858829 0.0003000000 NO
RMS step 0.0195244610 0.0020000000 NO
MAX step 0.0758942736 0.0040000000 NO
-------------------------------------------------------------------------
........................................................
Max(Bonds) 0.0063 Max(Angles) 1.28
Max(Dihed) 4.35 Max(Improp) 0.00
---------------------------------------------------------------------
The optimization has not yet converged - more geometry cycles are needed
---------------------------------------------------------------------------
Redundant Internal Coordinates
(Angstroem and degrees)
Definition Value dE/dq Step New-Value
----------------------------------------------------------------------------
1. B(C 1,C 0) 1.3449 0.000926 -0.0003 1.3446
2. B(C 2,C 1) 1.5097 0.001229 -0.0013 1.5084
3. B(C 3,C 2) 1.5193 0.001013 -0.0011 1.5182
4. B(C 4,C 3) 1.3525 0.002986 -0.0047 1.3479
5. B(C 5,C 4) 1.5178 0.000941 -0.0014 1.5164
6. B(C 6,C 5) 1.5089 0.000738 0.0002 1.5091
7. B(C 7,C 6) 1.3450 0.000994 -0.0003 1.3448
8. B(C 8,C 5) 1.5478 -0.001199 0.0057 1.5535
9. B(C 9,C 8) 1.5444 -0.001093 0.0063 1.5507
10. B(C 9,C 2) 1.5512 0.000888 0.0007 1.5519
11. B(H 10,C 0) 1.1014 0.000042 -0.0003 1.1011
12. B(H 11,C 0) 1.1028 0.000687 -0.0003 1.1025
13. B(H 12,C 1) 1.1065 0.000300 0.0004 1.1069
14. B(H 13,C 2) 1.1185 -0.000448 0.0013 1.1198
15. B(H 14,C 3) 1.1023 0.000219 0.0006 1.1028
16. B(H 15,C 4) 1.1023 0.000258 0.0012 1.1035
17. B(H 16,C 5) 1.1193 -0.000392 0.0003 1.1196
18. B(H 17,C 6) 1.1064 0.000294 0.0004 1.1068
19. B(H 18,C 7) 1.1014 0.000075 -0.0003 1.1011
20. B(H 19,C 7) 1.1028 0.000675 -0.0004 1.1024
21. B(H 20,C 8) 1.1096 -0.000236 -0.0002 1.1094
22. B(H 21,C 8) 1.1084 -0.000379 0.0003 1.1087
23. B(H 22,C 9) 1.1074 -0.000697 0.0011 1.1084
24. B(H 23,C 9) 1.1088 0.000157 -0.0001 1.1087
25. A(C 1,C 0,H 10) 121.38 0.000741 -0.29 121.09
26. A(H 10,C 0,H 11) 115.36 -0.002144 0.73 116.09
27. A(C 1,C 0,H 11) 123.26 0.001402 -0.44 122.82
28. A(C 0,C 1,H 12) 117.29 -0.002260 0.66 117.95
29. A(C 2,C 1,H 12) 115.71 0.002628 -0.87 114.84
30. A(C 0,C 1,C 2) 127.00 -0.000366 0.20 127.20
31. A(C 9,C 2,H 13) 108.61 0.001613 -1.22 107.39
32. A(C 3,C 2,C 9) 106.72 -0.001026 1.19 107.91
33. A(C 1,C 2,H 13) 106.29 -0.001162 0.31 106.60
34. A(C 3,C 2,H 13) 107.77 0.001158 -0.82 106.96
35. A(C 1,C 2,C 9) 114.79 -0.000077 0.28 115.07
36. A(C 1,C 2,C 3) 112.43 -0.000297 0.13 112.56
37. A(C 4,C 3,H 14) 121.44 -0.001138 0.06 121.50
38. A(C 2,C 3,C 4) 117.67 -0.000569 0.76 118.44
39. A(C 2,C 3,H 14) 120.80 0.001725 -0.87 119.93
40. A(C 5,C 4,H 15) 121.28 0.002287 -1.03 120.25
41. A(C 3,C 4,H 15) 121.26 -0.001276 0.13 121.39
42. A(C 3,C 4,C 5) 117.45 -0.001010 0.89 118.33
43. A(C 4,C 5,C 8) 110.00 -0.000371 0.47 110.46
44. A(C 8,C 5,H 16) 107.78 0.001925 -1.23 106.55
45. A(C 6,C 5,H 16) 105.20 -0.001080 0.39 105.59
46. A(C 4,C 5,H 16) 105.29 0.000246 -0.03 105.26
47. A(C 4,C 5,C 6) 112.86 -0.000566 0.22 113.08
48. A(C 6,C 5,C 8) 115.01 0.000001 0.08 115.09
49. A(C 7,C 6,H 17) 117.29 -0.002101 0.62 117.90
50. A(C 5,C 6,H 17) 115.43 0.002502 -0.81 114.62
51. A(C 5,C 6,C 7) 127.28 -0.000401 0.19 127.48
52. A(C 6,C 7,H 19) 123.25 0.001187 -0.38 122.88
53. A(C 6,C 7,H 18) 121.39 0.000887 -0.33 121.06
54. A(H 18,C 7,H 19) 115.36 -0.002074 0.70 116.06
55. A(C 5,C 8,C 9) 113.41 0.000540 0.49 113.90
56. A(H 20,C 8,H 21) 105.86 -0.000288 -0.02 105.84
57. A(C 9,C 8,H 21) 109.90 0.001430 -0.44 109.46
58. A(C 5,C 8,H 21) 107.52 -0.001553 0.60 108.12
59. A(C 9,C 8,H 20) 111.83 0.000243 -0.68 111.15
60. A(C 5,C 8,H 20) 107.96 -0.000521 0.08 108.04
61. A(C 2,C 9,C 8) 112.13 -0.000163 0.63 112.76
62. A(H 22,C 9,H 23) 108.59 0.001711 -1.28 107.31
63. A(C 8,C 9,H 23) 111.80 0.001703 -1.12 110.68
64. A(C 2,C 9,H 23) 109.35 -0.002490 0.49 109.85
65. A(C 8,C 9,H 22) 108.76 -0.000331 0.70 109.46
66. A(C 2,C 9,H 22) 105.98 -0.000450 0.66 106.65
67. D(H 12,C 1,C 0,H 10) -0.22 0.000081 -0.13 -0.35
68. D(C 2,C 1,C 0,H 11) 0.32 -0.000135 0.26 0.58
69. D(C 2,C 1,C 0,H 10) -179.67 -0.000051 0.07 -179.59
70. D(H 12,C 1,C 0,H 11) 179.76 -0.000003 0.06 179.82
71. D(C 3,C 2,C 1,C 0) 119.60 -0.000909 1.79 121.39
72. D(C 9,C 2,C 1,C 0) -2.63 0.000775 -0.09 -2.72
73. D(H 13,C 2,C 1,C 0) -122.71 -0.000387 1.06 -121.65
74. D(C 9,C 2,C 1,H 12) 177.92 0.000668 0.11 178.03
75. D(C 3,C 2,C 1,H 12) -59.85 -0.001016 1.98 -57.86
76. D(H 14,C 3,C 2,C 9) 125.90 -0.000819 2.18 128.08
77. D(H 14,C 3,C 2,C 1) -0.80 0.000241 0.92 0.12
78. D(C 4,C 3,C 2,C 1) -177.41 -0.000053 0.91 -176.50
79. D(C 4,C 3,C 2,C 9) -50.72 -0.001112 2.18 -48.54
80. D(C 4,C 3,C 2,H 13) 65.78 0.000813 0.98 66.76
81. D(C 5,C 4,C 3,C 2) -2.20 0.000345 -0.17 -2.37
82. D(H 15,C 4,C 3,H 14) 0.01 0.000011 0.18 0.19
83. D(H 15,C 4,C 3,C 2) 176.60 0.000409 0.15 176.75
84. D(C 5,C 4,C 3,H 14) -178.79 -0.000053 -0.13 -178.93
85. D(C 8,C 5,C 4,H 15) -129.50 0.000997 -2.22 -131.73
86. D(C 8,C 5,C 4,C 3) 49.30 0.001017 -1.88 47.42
87. D(C 6,C 5,C 4,H 15) 0.41 0.000215 -1.55 -1.14
88. D(H 16,C 5,C 4,C 3) -66.57 -0.001185 -0.66 -67.22
89. D(C 6,C 5,C 4,C 3) 179.21 0.000234 -1.21 178.01
90. D(H 17,C 6,C 5,C 8) -179.42 -0.000412 -0.57 -179.99
91. D(H 17,C 6,C 5,C 4) 53.27 0.000625 -1.49 51.79
92. D(C 7,C 6,C 5,H 16) 118.83 0.001133 -1.98 116.85
93. D(C 7,C 6,C 5,C 8) 0.42 -0.000520 -0.78 -0.36
94. D(C 7,C 6,C 5,C 4) -126.89 0.000517 -1.69 -128.58
95. D(H 19,C 7,C 6,C 5) -0.10 0.000063 0.09 -0.01
96. D(H 18,C 7,C 6,H 17) 0.05 -0.000101 0.01 0.05
97. D(H 18,C 7,C 6,C 5) -179.79 0.000002 0.21 -179.58
98. D(H 19,C 7,C 6,H 17) 179.74 -0.000040 -0.12 179.62
99. D(H 20,C 8,C 5,H 16) -49.87 -0.000581 1.43 -48.44
100. D(H 20,C 8,C 5,C 6) 67.09 -0.000614 1.14 68.23
101. D(H 20,C 8,C 5,C 4) -164.16 -0.001728 1.90 -162.26
102. D(C 9,C 8,C 5,H 16) 74.62 -0.000285 0.96 75.58
103. D(C 9,C 8,C 5,C 6) -168.42 -0.000317 0.67 -167.75
104. D(C 9,C 8,C 5,C 4) -39.67 -0.001431 1.43 -38.24
105. D(H 22,C 9,C 8,H 21) -14.76 -0.000524 1.72 -13.04
106. D(H 22,C 9,C 8,H 20) -132.03 -0.001228 2.48 -129.55
107. D(H 22,C 9,C 8,C 5) 105.60 -0.001129 2.51 108.11
108. D(C 2,C 9,C 8,H 20) 111.10 -0.000371 0.91 112.01
109. D(C 2,C 9,C 8,C 5) -11.28 -0.000272 0.94 -10.33
110. D(H 22,C 9,C 2,H 13) -178.99 0.000690 -3.43 -182.42
111. D(H 22,C 9,C 2,C 3) -63.05 0.002310 -4.35 -67.40
112. D(C 2,C 9,C 8,H 21) -131.64 0.000332 0.16 -131.48
113. D(H 22,C 9,C 2,C 1) 62.23 0.001071 -3.14 59.08
114. D(C 8,C 9,C 2,H 13) -60.45 -0.000077 -1.89 -62.34
115. D(C 8,C 9,C 2,C 3) 55.49 0.001542 -2.81 52.68
116. D(C 8,C 9,C 2,C 1) -179.24 0.000303 -1.60 -180.84
----------------------------------------------------------------------------
Geometry step timings:
Preparation and reading OPT file: 0.000 s ( 0.325 %)
Internal coordinates : 0.000 s ( 0.406 %)
B/P matrices and projection : 0.001 s (17.323 %)
Hessian update/contruction : 0.000 s ( 4.523 %)
Making the step : 0.001 s (13.854 %)
Converting the step to Cartesian: 0.000 s ( 1.400 %)
Storing new data : 0.000 s ( 0.365 %)
Checking convergence : 0.000 s ( 0.507 %)
Final printing : 0.003 s (61.298 %)
Total time : 0.005 s
Time for energy+gradient : 5.078 s
Time for complete geometry iter : 5.728 s
*************************************************************
* GEOMETRY OPTIMIZATION CYCLE 4 *
*************************************************************
---------------------------------
CARTESIAN COORDINATES (ANGSTROEM)
---------------------------------
C -3.705150 0.665103 0.023549
C -2.764109 0.221795 -0.828450
C -1.273753 0.179330 -0.599652
C -0.706933 -1.224233 -0.716343
C 0.603732 -1.409367 -0.462449
C 1.449055 -0.195849 -0.127630
C 2.884859 -0.542053 0.182137
C 3.601737 -0.172608 1.258221
C 0.738125 0.682533 0.938597
C -0.798834 0.772957 0.753174
H -4.772344 0.643718 -0.246746
H -3.465570 1.069872 1.020649
H -3.095501 -0.171351 -1.808672
H -0.807527 0.789141 -1.414941
H -1.374851 -2.070679 -0.947987
H 1.056822 -2.415428 -0.480546
H 1.481767 0.409269 -1.069027
H 3.383529 -1.167921 -0.582495
H 4.651994 -0.482120 1.374813
H 3.189215 0.454599 2.065506
H 1.203684 1.689334 0.920646
H 0.965329 0.262394 1.939111
H -1.301750 0.188940 1.549818
H -1.143529 1.822620 0.845681
----------------------------
CARTESIAN COORDINATES (A.U.)
----------------------------
NO LB ZA FRAG MASS X Y Z
0 C 6.0000 0 12.011 -7.001718 1.256863 0.044501
1 C 6.0000 0 12.011 -5.223408 0.419133 -1.565544
2 C 6.0000 0 12.011 -2.407044 0.338885 -1.133179
3 C 6.0000 0 12.011 -1.335910 -2.313464 -1.353692
4 C 6.0000 0 12.011 1.140888 -2.663317 -0.873901
5 C 6.0000 0 12.011 2.738317 -0.370101 -0.241186
6 C 6.0000 0 12.011 5.451594 -1.024331 0.344190
7 C 6.0000 0 12.011 6.806297 -0.326182 2.377693
8 C 6.0000 0 12.011 1.394854 1.289800 1.773691
9 C 6.0000 0 12.011 -1.509578 1.460676 1.423293
10 H 1.0000 0 1.008 -9.018423 1.216451 -0.466283
11 H 1.0000 0 1.008 -6.548978 2.021765 1.928748
12 H 1.0000 0 1.008 -5.849650 -0.323807 -3.417896
13 H 1.0000 0 1.008 -1.526004 1.491260 -2.673850
14 H 1.0000 0 1.008 -2.598091 -3.913017 -1.791435
15 H 1.0000 0 1.008 1.997105 -4.564497 -0.908100
16 H 1.0000 0 1.008 2.800134 0.773406 -2.020169
17 H 1.0000 0 1.008 6.393943 -2.207051 -1.100756
18 H 1.0000 0 1.008 8.790994 -0.911074 2.598019
19 H 1.0000 0 1.008 6.026743 0.859067 3.903241
20 H 1.0000 0 1.008 2.274634 3.192378 1.739768
21 H 1.0000 0 1.008 1.824208 0.495853 3.664388
22 H 1.0000 0 1.008 -2.459952 0.357045 2.928732
23 H 1.0000 0 1.008 -2.160956 3.444253 1.598106
--------------------------------
INTERNAL COORDINATES (ANGSTROEM)
--------------------------------
C 0 0 0 0.000000000000 0.00000000 0.00000000
C 1 0 0 1.344612564721 0.00000000 0.00000000
C 2 1 0 1.508413696211 127.20382463 0.00000000
C 3 2 1 1.518186506154 112.53523187 121.37912224
C 4 3 2 1.347805954810 118.39678239 183.51606670
C 5 4 3 1.516344305337 118.27988979 357.64091531
C 6 5 4 1.509088188104 113.08708253 177.99509695
C 7 6 5 1.344752740541 127.47646726 231.43045645
C 6 5 4 1.553646004557 110.42002356 47.39693145
C 9 6 5 1.550742438737 113.85538318 321.77897593
H 1 2 3 1.101099755716 121.08857769 180.40750273
H 1 2 3 1.102472274081 122.82226554 0.58043459
H 2 1 3 1.106896869946 117.94954526 179.23780178
H 3 2 1 1.119790344640 106.59478763 238.35367273
H 4 3 2 1.102834836991 119.97349933 0.11905240
H 5 4 3 1.103529462273 121.42667066 176.75277557
H 6 5 4 1.119583190053 105.25822163 292.77614926
H 7 6 5 1.106817300080 114.61902022 51.79125989
H 8 7 6 1.101103622430 121.06310320 180.42245753
H 8 7 6 1.102393737173 122.87555978 0.00000000
H 9 6 5 1.109376273130 108.05663832 197.76324445
H 9 6 5 1.108677782253 108.13738799 83.65805068
H 10 9 6 1.108441292536 109.45240221 108.12528891
H 10 9 6 1.108677328775 110.69369656 226.22629886
---------------------------
INTERNAL COORDINATES (A.U.)
---------------------------
C 0 0 0 0.000000000000 0.00000000 0.00000000
C 1 0 0 2.540949503553 0.00000000 0.00000000
C 2 1 0 2.850488782494 127.20382463 0.00000000
C 3 2 1 2.868956716846 112.53523187 121.37912224
C 4 3 2 2.546984136260 118.39678239 183.51606670
C 5 4 3 2.865475461818 118.27988979 357.64091531
C 6 5 4 2.851763387452 113.08708253 177.99509695
C 7 6 5 2.541214397462 127.47646726 231.43045645
C 6 5 4 2.935965457674 110.42002356 47.39693145
C 9 6 5 2.930478513461 113.85538318 321.77897593
H 1 2 3 2.080776984430 121.08857769 180.40750273
H 1 2 3 2.083370668255 122.82226554 0.58043459
H 2 1 3 2.091731942693 117.94954526 179.23780178
H 3 2 1 2.116097078779 106.59478763 238.35367273
H 4 3 2 2.084055812861 119.97349933 0.11905240
H 5 4 3 2.085368464409 121.42667066 176.75277557
H 6 5 4 2.115705613342 105.25822163 292.77614926
H 7 6 5 2.091581577438 114.61902022 51.79125989
H 8 7 6 2.080784291461 121.06310320 180.42245753
H 8 7 6 2.083222255007 122.87555978 0.00000000
H 9 6 5 2.096417335685 108.05663832 197.76324445
H 9 6 5 2.095097379222 108.13738799 83.65805068
H 10 9 6 2.094650478423 109.45240221 108.12528891
H 10 9 6 2.095096522272 110.69369656 226.22629886
************************************************************
* 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 ... 4736
Total number of primitive shell pairs ... 18317
Primitive shell pairs kept ... 11875
la=0 lb=0: 1566 shell pairs
la=1 lb=0: 1781 shell pairs
la=1 lb=1: 531 shell pairs
la=2 lb=0: 516 shell pairs
la=2 lb=1: 294 shell pairs
la=2 lb=2: 48 shell pairs
Checking whether 4 symmetric matrices of dimension 210 fit in memory
:Max Core in MB = 4096.00
MB in use = 9.67
MB left = 4086.33
MB needed = 0.68
Data fit in memory = YES
Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.0 sec)
Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 498.484039320416 Eh
Diagonalization of the overlap matrix:
Smallest eigenvalue ... 5.573e-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 ... 104613
Total number of batches ... 1647
Average number of points per batch ... 63
Average number of grid points per atom ... 4359
Grids setup in 0.5 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: 27.6 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: 12.6 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 -388.6043321576126459 0.00e+00 5.73e-04 3.37e-03 9.42e-03 0.700 0.2
2 -388.6047279477238021 -3.96e-04 5.17e-04 3.04e-03 7.30e-03 0.700 0.2
***Turning on AO-DIIS***
3 -388.6050372223305089 -3.09e-04 3.99e-04 2.28e-03 5.30e-03 0.700 0.2
4 -388.6052579929528861 -2.21e-04 9.83e-04 5.49e-03 3.76e-03 0.000 0.2
*** Initializing SOSCF ***
---------------------------------------S-O-S-C-F--------------------------------------
Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec)
--------------------------------------------------------------------------------------
5 -388.6057765746201653 -5.19e-04 3.81e-05 2.66e-04 1.28e-04 0.2
*** Restarting incremental Fock matrix formation ***
6 -388.6057771290990672 -5.54e-07 3.41e-05 2.20e-04 8.06e-05 0.2
7 -388.6057772322163260 -1.03e-07 1.91e-05 1.54e-04 4.47e-05 0.1
8 -388.6057772309256393 1.29e-09 1.54e-05 1.07e-04 5.96e-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 : -388.60577727795641 Eh -10574.50080 eV
Components:
Nuclear Repulsion : 498.48403932041600 Eh 13564.44031 eV
Electronic Energy : -887.08981659837241 Eh -24138.94111 eV
One Electron Energy: -1511.10591753482140 Eh -41119.28248 eV
Two Electron Energy: 624.01610093644899 Eh 16980.34137 eV
Virial components:
Potential Energy : -772.44998155216649 Eh -21019.43261 eV
Kinetic Energy : 383.84420427421003 Eh 10444.93181 eV
Virial Ratio : 2.01240496261432
DFT components:
N(Alpha) : 37.000074432445 electrons
N(Beta) : 37.000074432445 electrons
N(Total) : 74.000148864890 electrons
E(X) : -56.302116886909 Eh
E(C) : -2.427762712654 Eh
E(XC) : -58.729879599563 Eh
---------------
SCF CONVERGENCE
---------------
Last Energy change ... -1.2907e-09 Tolerance : 1.0000e-08
Last MAX-Density change ... 1.0672e-04 Tolerance : 1.0000e-07
Last RMS-Density change ... 1.5420e-05 Tolerance : 5.0000e-09
Last DIIS Error ... 1.2767e-04 Tolerance : 5.0000e-07
Last Orbital Gradient ... 5.9614e-05 Tolerance : 1.0000e-05
Last Orbital Rotation ... 1.2428e-04 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: 13.5 MB
-------------------------------------------------------------------------------
DFT DISPERSION CORRECTION
DFTD4 V3.4.0
-------------------------------------------------------------------------------
------------------------- ----------------
Dispersion correction -0.024401610
------------------------- ----------------
------------------------- --------------------
FINAL SINGLE POINT ENERGY -388.630178887604
------------------------- --------------------
************************************************************
* 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 : -0.000512788 0.000133260 0.000049655
2 C : -0.000435946 0.000057275 -0.000199829
3 C : -0.000182580 0.000052058 -0.000164019
4 C : -0.000105995 -0.000394418 -0.000244087
5 C : 0.000080790 -0.000428638 -0.000208825
6 C : 0.000234412 -0.000007565 -0.000096156
7 C : 0.000475846 -0.000076111 -0.000032332
8 C : 0.000481450 0.000017364 0.000215767
9 C : 0.000100094 0.000277285 0.000268770
10 C : -0.000124409 0.000266681 0.000258880
11 H : -0.000089740 0.000012680 0.000003698
12 H : -0.000130182 0.000030752 0.000026709
13 H : -0.000102881 0.000006296 -0.000064667
14 H : -0.000053165 0.000037416 -0.000087522
15 H : -0.000029207 -0.000146330 -0.000054453
16 H : 0.000009349 -0.000153119 -0.000042377
17 H : 0.000086463 0.000012979 -0.000066075
18 H : 0.000114656 -0.000029351 -0.000020918
19 H : 0.000082725 -0.000007716 0.000033304
20 H : 0.000118045 0.000003795 0.000066362
21 H : 0.000020071 0.000134849 0.000060515
22 H : 0.000011468 0.000045657 0.000115496
23 H : -0.000034996 0.000032500 0.000110524
24 H : -0.000013479 0.000122400 0.000071580
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 ... 0.0014690309
RMS gradient ... 0.0001731270
MAX gradient ... 0.0005127883
------------------
CARTESIAN GRADIENT
------------------
1 C : -0.000096526 -0.000706450 -0.000791740
2 C : 0.001034692 0.000186891 -0.000673089
3 C : 0.000795710 0.000705741 -0.001780065
4 C : 0.000319238 -0.000423468 0.000044123
5 C : -0.000264295 0.000099590 -0.000332734
6 C : 0.000054740 0.001373923 -0.000698033
7 C : -0.000354957 0.000264562 -0.001303512
8 C : 0.000188881 -0.000890781 -0.000431932
9 C : -0.000757721 0.000190094 0.000643573
10 C : -0.002196892 0.002189006 0.003270802
11 H : -0.000107960 0.000215611 0.000504693
12 H : -0.000678882 0.000320809 0.000706834
13 H : -0.001044547 0.000169834 -0.000292479
14 H : -0.000089215 -0.000414077 -0.000003637
15 H : 0.000052990 -0.000727433 0.000333411
16 H : -0.000392347 -0.001136475 0.000322916
17 H : 0.000086546 -0.000909164 0.000028985
18 H : 0.001009584 -0.000062463 0.000071071
19 H : 0.000042646 0.000297751 0.000516963
20 H : 0.000502186 0.000333840 0.000758924
21 H : 0.000674006 -0.000505832 0.000232971
22 H : 0.000453560 0.000549447 -0.000178900
23 H : 0.000588546 -0.001091704 -0.000898882
24 H : 0.000180018 -0.000029252 -0.000050263
Difference to translation invariance:
: -0.0000000000 0.0000000000 0.0000000000
Difference to rotation invariance:
: 0.0000985750 0.0001576279 0.0001853767
Norm of the Cartesian gradient ... 0.0067747585
RMS gradient ... 0.0007984129
MAX gradient ... 0.0032708020
-------
TIMINGS
-------
Total SCF gradient time .... 0.950 sec
Densities .... 0.001 sec ( 0.1%)
One electron gradient .... 0.028 sec ( 2.9%)
RI-J Coulomb gradient .... 0.150 sec ( 15.8%)
XC gradient .... 0.739 sec ( 77.8%)
Maximum memory used throughout the entire SCFGRAD-calculation: 32.3 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 .... -388.630178888 Eh
Current gradient norm .... 0.006774758 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 .... 0.988579125
Lowest eigenvalues of augmented Hessian:
-0.000383849 0.012206942 0.015394006 0.015796995 0.017815612
Length of the computed step .... 0.152443772
The final length of the internal step .... 0.152443772
Converting the step to Cartesian space:
Initial RMS(Int)= 0.0141540489
Transforming coordinates:
Iter 0: RMS(Cart)= 0.0284161875 RMS(Int)= 0.0141747094
done
Storing new coordinates .... done
The predicted energy change is .... -0.000196384
Previously predicted energy change .... -0.000780817
Actually observed energy change .... -0.000969701
Ratio of predicted to observed change .... 1.241906008
New trust radius .... 0.675000000
.--------------------.
----------------------|Geometry convergence|-------------------------
Item value Tolerance Converged
---------------------------------------------------------------------
Energy change -0.0009697015 0.0000050000 NO
RMS gradient 0.0005407109 0.0001000000 NO
MAX gradient 0.0021048903 0.0003000000 NO
RMS step 0.0141540489 0.0020000000 NO
MAX step 0.0436778691 0.0040000000 NO
-------------------------------------------------------------------------
........................................................
Max(Bonds) 0.0028 Max(Angles) 0.65
Max(Dihed) 2.50 Max(Improp) 0.00
---------------------------------------------------------------------
The optimization has not yet converged - more geometry cycles are needed
---------------------------------------------------------------------------
Redundant Internal Coordinates
(Angstroem and degrees)
Definition Value dE/dq Step New-Value
----------------------------------------------------------------------------
1. B(C 1,C 0) 1.3446 0.000825 -0.0006 1.3440
2. B(C 2,C 1) 1.5084 0.000970 -0.0014 1.5070
3. B(C 3,C 2) 1.5182 0.001127 -0.0019 1.5163
4. B(C 4,C 3) 1.3478 -0.000200 -0.0009 1.3469
5. B(C 5,C 4) 1.5163 0.001062 -0.0018 1.5146
6. B(C 6,C 5) 1.5091 0.001256 -0.0014 1.5077
7. B(C 7,C 6) 1.3448 0.000997 -0.0007 1.3440
8. B(C 8,C 5) 1.5536 0.001448 -0.0005 1.5532
9. B(C 9,C 8) 1.5507 0.001402 0.0001 1.5508
10. B(C 9,C 2) 1.5518 0.002105 -0.0028 1.5490
11. B(H 10,C 0) 1.1011 -0.000023 -0.0001 1.1010
12. B(H 11,C 0) 1.1025 0.000609 -0.0008 1.1016
13. B(H 12,C 1) 1.1069 0.000512 -0.0005 1.1064
14. B(H 13,C 2) 1.1198 -0.000259 0.0009 1.1207
15. B(H 14,C 3) 1.1028 0.000457 -0.0004 1.1024
16. B(H 15,C 4) 1.1035 0.000870 -0.0007 1.1028
17. B(H 16,C 5) 1.1196 -0.000515 0.0010 1.1206
18. B(H 17,C 6) 1.1068 0.000441 -0.0004 1.1064
19. B(H 18,C 7) 1.1011 0.000012 -0.0001 1.1010
20. B(H 19,C 7) 1.1024 0.000558 -0.0008 1.1016
21. B(H 20,C 8) 1.1094 -0.000180 0.0000 1.1094
22. B(H 21,C 8) 1.1087 -0.000277 0.0004 1.1090
23. B(H 22,C 9) 1.1084 -0.000340 0.0007 1.1091
24. B(H 23,C 9) 1.1087 -0.000087 0.0003 1.1090
25. A(C 1,C 0,H 10) 121.09 0.000196 -0.14 120.95
26. A(H 10,C 0,H 11) 116.09 -0.000964 0.43 116.52
27. A(C 1,C 0,H 11) 122.82 0.000767 -0.29 122.53
28. A(C 0,C 1,H 12) 117.95 -0.001180 0.41 118.36
29. A(C 2,C 1,H 12) 114.84 0.000816 -0.43 114.41
30. A(C 0,C 1,C 2) 127.20 0.000364 0.02 127.22
31. A(C 9,C 2,H 13) 107.40 0.000333 -0.50 106.90
32. A(C 3,C 2,C 9) 107.84 -0.000256 0.61 108.45
33. A(C 1,C 2,H 13) 106.59 -0.000148 0.05 106.65
34. A(C 3,C 2,H 13) 106.98 0.000081 -0.31 106.67
35. A(C 1,C 2,C 9) 115.08 0.000004 0.05 115.13
36. A(C 1,C 2,C 3) 112.54 0.000017 0.01 112.55
37. A(C 4,C 3,H 14) 121.54 -0.000704 0.10 121.64
38. A(C 2,C 3,C 4) 118.40 0.000358 0.29 118.69
39. A(C 2,C 3,H 14) 119.97 0.000341 -0.39 119.59
40. A(C 5,C 4,H 15) 120.29 0.000696 -0.52 119.77
41. A(C 3,C 4,H 15) 121.43 -0.000804 0.13 121.56
42. A(C 3,C 4,C 5) 118.28 0.000107 0.39 118.67
43. A(C 4,C 5,C 8) 110.42 -0.000443 0.30 110.72
44. A(C 8,C 5,H 16) 106.55 0.000609 -0.55 106.00
45. A(C 6,C 5,H 16) 105.59 -0.000383 0.18 105.77
46. A(C 4,C 5,H 16) 105.26 -0.000117 0.11 105.37
47. A(C 4,C 5,C 6) 113.09 0.000132 -0.02 113.07
48. A(C 6,C 5,C 8) 115.10 0.000217 -0.07 115.03
49. A(C 7,C 6,H 17) 117.90 -0.001098 0.39 118.29
50. A(C 5,C 6,H 17) 114.62 0.000758 -0.40 114.22
51. A(C 5,C 6,C 7) 127.48 0.000340 0.01 127.49
52. A(C 6,C 7,H 19) 122.88 0.000682 -0.26 122.62
53. A(C 6,C 7,H 18) 121.06 0.000282 -0.17 120.90
54. A(H 18,C 7,H 19) 116.06 -0.000965 0.42 116.48
55. A(C 5,C 8,C 9) 113.86 0.000424 0.16 114.01
56. A(H 20,C 8,H 21) 105.81 -0.000507 0.18 105.99
57. A(C 9,C 8,H 21) 109.46 0.000560 -0.24 109.22
58. A(C 5,C 8,H 21) 108.14 -0.000479 0.22 108.36
59. A(C 9,C 8,H 20) 111.17 0.000277 -0.41 110.76
60. A(C 5,C 8,H 20) 108.06 -0.000372 0.11 108.16
61. A(C 2,C 9,C 8) 112.66 -0.000727 0.52 113.18
62. A(H 22,C 9,H 23) 107.33 0.000431 -0.65 106.68
63. A(C 8,C 9,H 23) 110.69 0.000047 -0.47 110.22
64. A(C 2,C 9,H 23) 109.86 0.000276 -0.05 109.81
65. A(C 8,C 9,H 22) 109.45 0.000138 0.25 109.70
66. A(C 2,C 9,H 22) 106.63 -0.000115 0.42 107.04
67. D(H 12,C 1,C 0,H 10) -0.35 0.000000 0.01 -0.34
68. D(C 2,C 1,C 0,H 11) 0.58 -0.000024 0.06 0.64
69. D(C 2,C 1,C 0,H 10) -179.59 0.000008 -0.03 -179.62
70. D(H 12,C 1,C 0,H 11) 179.82 -0.000032 0.10 179.92
71. D(C 3,C 2,C 1,C 0) 121.38 -0.000381 1.81 123.18
72. D(C 9,C 2,C 1,C 0) -2.71 -0.000048 0.92 -1.78
73. D(H 13,C 2,C 1,C 0) -121.65 -0.000365 1.47 -120.18
74. D(C 9,C 2,C 1,H 12) 178.04 -0.000027 0.87 178.91
75. D(C 3,C 2,C 1,H 12) -57.88 -0.000361 1.76 -56.12
76. D(H 14,C 3,C 2,C 9) 128.12 -0.000527 1.94 130.06
77. D(H 14,C 3,C 2,C 1) 0.12 -0.000346 1.41 1.53
78. D(C 4,C 3,C 2,C 1) -176.48 -0.000230 0.59 -175.89
79. D(C 4,C 3,C 2,C 9) -48.49 -0.000411 1.13 -47.36
80. D(C 4,C 3,C 2,H 13) 66.77 -0.000110 0.72 67.49
81. D(C 5,C 4,C 3,C 2) -2.36 -0.000136 0.21 -2.15
82. D(H 15,C 4,C 3,H 14) 0.21 -0.000085 0.11 0.31
83. D(H 15,C 4,C 3,C 2) 176.75 -0.000165 0.90 177.65
84. D(C 5,C 4,C 3,H 14) -178.91 -0.000056 -0.58 -179.49
85. D(C 8,C 5,C 4,H 15) -131.73 0.000337 -1.81 -133.54
86. D(C 8,C 5,C 4,C 3) 47.40 0.000294 -1.10 46.30
87. D(C 6,C 5,C 4,H 15) -1.13 0.000360 -1.65 -2.78
88. D(H 16,C 5,C 4,C 3) -67.22 -0.000146 -0.67 -67.90
89. D(C 6,C 5,C 4,C 3) 178.00 0.000317 -0.94 177.05
90. D(H 17,C 6,C 5,C 8) 180.00 0.000002 -1.03 178.97
91. D(H 17,C 6,C 5,C 4) 51.79 0.000315 -1.39 50.40
92. D(C 7,C 6,C 5,H 16) 116.85 0.000574 -1.75 115.10
93. D(C 7,C 6,C 5,C 8) -0.36 -0.000042 -1.16 -1.52
94. D(C 7,C 6,C 5,C 4) -128.57 0.000271 -1.52 -130.09
95. D(H 19,C 7,C 6,C 5) -0.01 -0.000029 0.14 0.13
96. D(H 18,C 7,C 6,H 17) 0.05 -0.000016 -0.05 0.00
97. D(H 18,C 7,C 6,C 5) -179.58 0.000022 0.09 -179.49
98. D(H 19,C 7,C 6,H 17) 179.62 -0.000068 0.01 179.63
99. D(H 20,C 8,C 5,H 16) -48.43 -0.000434 0.82 -47.62
100. D(H 20,C 8,C 5,C 6) 68.24 -0.000376 0.62 68.86
101. D(H 20,C 8,C 5,C 4) -162.24 -0.000407 0.82 -161.42
102. D(C 9,C 8,C 5,H 16) 75.58 -0.000063 0.48 76.06
103. D(C 9,C 8,C 5,C 6) -167.75 -0.000005 0.29 -167.46
104. D(C 9,C 8,C 5,C 4) -38.22 -0.000036 0.48 -37.74
105. D(H 22,C 9,C 8,H 21) -13.02 -0.000671 1.59 -11.43
106. D(H 22,C 9,C 8,H 20) -129.55 -0.000555 1.77 -127.79
107. D(H 22,C 9,C 8,C 5) 108.13 -0.000590 1.82 109.94
108. D(C 2,C 9,C 8,H 20) 112.00 -0.000046 0.79 112.79
109. D(C 2,C 9,C 8,C 5) -10.32 -0.000081 0.84 -9.48
110. D(H 22,C 9,C 2,H 13) 177.59 0.000322 -2.22 175.37
111. D(H 22,C 9,C 2,C 3) -67.43 0.000456 -2.50 -69.93
112. D(C 2,C 9,C 8,H 21) -131.46 -0.000162 0.61 -130.85
113. D(H 22,C 9,C 2,C 1) 59.10 0.000272 -1.97 57.13
114. D(C 8,C 9,C 2,H 13) -62.32 -0.000010 -1.37 -63.70
115. D(C 8,C 9,C 2,C 3) 52.66 0.000124 -1.66 51.01
116. D(C 8,C 9,C 2,C 1) 179.18 -0.000060 -1.12 178.06
----------------------------------------------------------------------------
Geometry step timings:
Preparation and reading OPT file: 0.000 s ( 0.328 %)
Internal coordinates : 0.000 s ( 0.410 %)
B/P matrices and projection : 0.001 s (16.984 %)
Hessian update/contruction : 0.000 s ( 4.548 %)
Making the step : 0.001 s (13.788 %)
Converting the step to Cartesian: 0.000 s ( 1.434 %)
Storing new data : 0.000 s ( 0.389 %)
Checking convergence : 0.000 s ( 0.471 %)
Final printing : 0.003 s (61.647 %)
Total time : 0.005 s
Time for energy+gradient : 5.612 s
Time for complete geometry iter : 6.297 s
*************************************************************
* GEOMETRY OPTIMIZATION CYCLE 5 *
*************************************************************
---------------------------------
CARTESIAN COORDINATES (ANGSTROEM)
---------------------------------
C -3.706258 0.662890 0.038788
C -2.772058 0.205410 -0.812283
C -1.280590 0.175205 -0.598486
C -0.702027 -1.219958 -0.732531
C 0.608735 -1.402653 -0.482310
C 1.454813 -0.197822 -0.126708
C 2.883770 -0.553760 0.196777
C 3.598148 -0.175001 1.270369
C 0.739832 0.681466 0.935476
C -0.795835 0.779421 0.742805
H -4.775269 0.629574 -0.222563
H -3.453380 1.090776 1.021929
H -3.103531 -0.211880 -1.781865
H -0.826487 0.791833 -1.416719
H -1.365438 -2.062621 -0.987859
H 1.071454 -2.402660 -0.528095
H 1.498801 0.420223 -1.060396
H 3.374253 -1.195001 -0.559803
H 4.644521 -0.494155 1.394449
H 3.183123 0.467204 2.063373
H 1.203484 1.689226 0.919154
H 0.955830 0.262137 1.939215
H -1.310390 0.224736 1.553801
H -1.125501 1.835406 0.820448
----------------------------
CARTESIAN COORDINATES (A.U.)
----------------------------
NO LB ZA FRAG MASS X Y Z
0 C 6.0000 0 12.011 -7.003813 1.252680 0.073299
1 C 6.0000 0 12.011 -5.238430 0.388169 -1.534992
2 C 6.0000 0 12.011 -2.419965 0.331089 -1.130976
3 C 6.0000 0 12.011 -1.326639 -2.305386 -1.384284
4 C 6.0000 0 12.011 1.150342 -2.650631 -0.911434
5 C 6.0000 0 12.011 2.749198 -0.373830 -0.239443
6 C 6.0000 0 12.011 5.449536 -1.046454 0.371854
7 C 6.0000 0 12.011 6.799514 -0.330704 2.400650
8 C 6.0000 0 12.011 1.398081 1.287785 1.767793
9 C 6.0000 0 12.011 -1.503911 1.472891 1.403698
10 H 1.0000 0 1.008 -9.023950 1.189722 -0.420584
11 H 1.0000 0 1.008 -6.525942 2.061268 1.931166
12 H 1.0000 0 1.008 -5.864824 -0.400395 -3.367237
13 H 1.0000 0 1.008 -1.561834 1.496347 -2.677211
14 H 1.0000 0 1.008 -2.580304 -3.897790 -1.866784
15 H 1.0000 0 1.008 2.024754 -4.540369 -0.997955
16 H 1.0000 0 1.008 2.832323 0.794106 -2.003857
17 H 1.0000 0 1.008 6.376413 -2.258224 -1.057874
18 H 1.0000 0 1.008 8.776873 -0.933818 2.635128
19 H 1.0000 0 1.008 6.015231 0.882888 3.899210
20 H 1.0000 0 1.008 2.274254 3.192175 1.736949
21 H 1.0000 0 1.008 1.806258 0.495367 3.664585
22 H 1.0000 0 1.008 -2.476279 0.424689 2.936258
23 H 1.0000 0 1.008 -2.126888 3.468414 1.550421
--------------------------------
INTERNAL COORDINATES (ANGSTROEM)
--------------------------------
C 0 0 0 0.000000000000 0.00000000 0.00000000
C 1 0 0 1.344001013940 0.00000000 0.00000000
C 2 1 0 1.507015689198 127.22195793 0.00000000
C 3 2 1 1.516305653932 112.55219853 123.17328272
C 4 3 2 1.346879737375 118.66662382 184.11899624
C 5 4 3 1.514569218536 118.64368709 357.84694605
C 6 5 4 1.507731089053 113.08010686 177.05022385
C 7 6 5 1.344021674082 127.48869567 229.91259053
C 6 5 4 1.553248353586 110.71639004 46.28492262
C 3 2 1 1.548911681829 115.13600646 358.22187119
H 1 2 3 1.100998771591 120.94922745 180.37745244
H 1 2 3 1.101635265788 122.53247462 0.64107890
H 2 1 3 1.106388702376 118.36388523 179.27858813
H 3 2 1 1.120689437105 106.64325584 239.82840453
H 4 3 2 1.102446374359 119.61409213 1.51752371
H 5 4 3 1.102822600762 121.57473843 177.66084963
H 6 5 4 1.120574564250 105.36978120 292.10636745
H 7 6 5 1.106424857729 114.22062672 50.40102922
H 8 7 6 1.100977775471 120.89673366 180.50860017
H 8 7 6 1.101602197012 122.61964122 0.13326260
H 9 6 5 1.109422810987 108.16691951 198.59695705
H 9 6 5 1.109046432559 108.37422950 84.11644949
H 10 3 2 1.109123721509 107.03221600 57.12883031
H 10 3 2 1.108968893803 109.81874001 301.68731306
---------------------------
INTERNAL COORDINATES (A.U.)
---------------------------
C 0 0 0 0.000000000000 0.00000000 0.00000000
C 1 0 0 2.539793840059 0.00000000 0.00000000
C 2 1 0 2.847846932107 127.22195793 0.00000000
C 3 2 1 2.865402421248 112.55219853 123.17328272
C 4 3 2 2.545233838967 118.66662382 184.11899624
C 5 4 3 2.862121033900 118.64368709 357.84694605
C 6 5 4 2.849198841909 113.08010686 177.05022385
C 7 6 5 2.539832882069 127.48869567 229.91259053
C 6 5 4 2.935214006242 110.71639004 46.28492262
C 3 2 1 2.927018884288 115.13600646 358.22187119
H 1 2 3 2.080586152091 120.94922745 180.37745244
H 1 2 3 2.081788951808 122.53247462 0.64107890
H 2 1 3 2.090771645155 118.36388523 179.27858813
H 3 2 1 2.117796117306 106.64325584 239.82840453
H 4 3 2 2.083321724873 119.61409213 1.51752371
H 5 4 3 2.084032689739 121.57473843 177.66084963
H 6 5 4 2.117579039071 105.36978120 292.10636745
H 7 6 5 2.090839968871 114.22062672 50.40102922
H 8 7 6 2.080546475174 120.89673366 180.50860017
H 8 7 6 2.081726460878 122.61964122 0.13326260
H 9 6 5 2.096505279491 108.16691951 198.59695705
H 9 6 5 2.095794027339 108.37422950 84.11644949
H 10 3 2 2.095940082288 107.03221600 57.12883031
H 10 3 2 2.095647500326 109.81874001 301.68731306
************************************************************
* 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 ... 4735
Total number of primitive shell pairs ... 18317
Primitive shell pairs kept ... 11876
la=0 lb=0: 1566 shell pairs
la=1 lb=0: 1781 shell pairs
la=1 lb=1: 530 shell pairs
la=2 lb=0: 516 shell pairs
la=2 lb=1: 294 shell pairs
la=2 lb=2: 48 shell pairs
Checking whether 4 symmetric matrices of dimension 210 fit in memory
:Max Core in MB = 4096.00
MB in use = 9.67
MB left = 4086.33
MB needed = 0.68
Data fit in memory = YES
Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.0 sec)
Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 498.489979614394 Eh
Diagonalization of the overlap matrix:
Smallest eigenvalue ... 5.487e-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 ... 1648
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: 27.6 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: 12.6 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 -388.6052298650369607 0.00e+00 3.96e-04 2.17e-03 6.37e-03 0.700 0.2
2 -388.6054500746108147 -2.20e-04 3.64e-04 2.10e-03 5.05e-03 0.700 0.2
***Turning on AO-DIIS***
3 -388.6056242656624704 -1.74e-04 2.83e-04 1.66e-03 3.75e-03 0.700 0.1
*** Initializing SOSCF ***
---------------------------------------S-O-S-C-F--------------------------------------
Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec)
--------------------------------------------------------------------------------------
4 -388.6057491467866498 -1.25e-04 6.99e-04 4.11e-03 2.70e-03 0.2
*** Restarting incremental Fock matrix formation ***
5 -388.6060426048691738 -2.93e-04 5.22e-05 2.57e-04 1.02e-04 0.1
6 -388.6060430641046537 -4.59e-07 1.51e-05 1.34e-04 1.93e-05 0.1
7 -388.6060430399286929 2.42e-08 9.12e-06 1.01e-04 4.07e-05 0.1
8 -388.6060430811409674 -4.12e-08 7.91e-06 7.11e-05 1.45e-05 0.1
9 -388.6060430747201622 6.42e-09 5.41e-06 3.84e-05 1.74e-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 : -388.60604308839021 Eh -10574.50803 eV
Components:
Nuclear Repulsion : 498.48997961439414 Eh 13564.60196 eV
Electronic Energy : -887.09602270278435 Eh -24139.10999 eV
One Electron Energy: -1511.11041837513221 Eh -41119.40495 eV
Two Electron Energy: 624.01439567234786 Eh 16980.29497 eV
Virial components:
Potential Energy : -772.47161398318246 Eh -21020.02125 eV
Kinetic Energy : 383.86557089479226 Eh 10445.51322 eV
Virial Ratio : 2.01234930286284
DFT components:
N(Alpha) : 37.000068187035 electrons
N(Beta) : 37.000068187035 electrons
N(Total) : 74.000136374070 electrons
E(X) : -56.307065410337 Eh
E(C) : -2.428056842699 Eh
E(XC) : -58.735122253036 Eh
---------------
SCF CONVERGENCE
---------------
Last Energy change ... -6.4208e-09 Tolerance : 1.0000e-08
Last MAX-Density change ... 3.8443e-05 Tolerance : 1.0000e-07
Last RMS-Density change ... 5.4126e-06 Tolerance : 5.0000e-09
Last DIIS Error ... 2.7035e-03 Tolerance : 5.0000e-07
Last Orbital Gradient ... 1.7427e-05 Tolerance : 1.0000e-05
Last Orbital Rotation ... 2.8896e-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: 13.6 MB
-------------------------------------------------------------------------------
DFT DISPERSION CORRECTION
DFTD4 V3.4.0
-------------------------------------------------------------------------------
------------------------- ----------------
Dispersion correction -0.024390102
------------------------- ----------------
------------------------- --------------------
FINAL SINGLE POINT ENERGY -388.630433190794
------------------------- --------------------
************************************************************
* 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 : -0.000511244 0.000131877 0.000053311
2 C : -0.000436423 0.000052553 -0.000194901
3 C : -0.000185331 0.000051380 -0.000164221
4 C : -0.000106516 -0.000392601 -0.000251030
5 C : 0.000084543 -0.000426351 -0.000215281
6 C : 0.000236630 -0.000008200 -0.000095409
7 C : 0.000473796 -0.000079176 -0.000028298
8 C : 0.000479229 0.000016720 0.000218154
9 C : 0.000101152 0.000277983 0.000268359
10 C : -0.000124396 0.000271090 0.000255959
11 H : -0.000089722 0.000012336 0.000004397
12 H : -0.000129722 0.000030542 0.000026896
13 H : -0.000103185 0.000004395 -0.000062821
14 H : -0.000053626 0.000037036 -0.000087258
15 H : -0.000029072 -0.000144358 -0.000055953
16 H : 0.000010353 -0.000150873 -0.000044382
17 H : 0.000086821 0.000013521 -0.000065539
18 H : 0.000113830 -0.000030556 -0.000019386
19 H : 0.000082478 -0.000007961 0.000033879
20 H : 0.000117552 0.000003677 0.000066374
21 H : 0.000020055 0.000134549 0.000060382
22 H : 0.000011107 0.000045055 0.000115697
23 H : -0.000035693 0.000033787 0.000110989
24 H : -0.000012615 0.000123575 0.000070081
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 ... 0.0014686467
RMS gradient ... 0.0001730817
MAX gradient ... 0.0005112440
------------------
CARTESIAN GRADIENT
------------------
1 C : 0.000002457 -0.000521679 -0.000084099
2 C : 0.000421101 0.000472746 -0.000125277
3 C : -0.000912049 -0.000653216 -0.001079855
4 C : 0.001169883 -0.000076995 -0.000038268
5 C : -0.001064801 0.000377211 -0.000403781
6 C : 0.001103265 -0.000872902 -0.000709923
7 C : 0.000070769 0.000474363 -0.000165673
8 C : -0.000078923 -0.000434690 -0.000040963
9 C : 0.000109004 0.000476944 0.000152528
10 C : -0.001442925 0.000940081 0.001157178
11 H : -0.000017604 0.000016566 0.000091309
12 H : -0.000198894 0.000136670 0.000177126
13 H : -0.000206765 0.000122306 -0.000165855
14 H : 0.000362306 -0.000168381 0.000222636
15 H : -0.000136252 -0.000156268 0.000203368
16 H : -0.000020648 -0.000405568 0.000199034
17 H : -0.000251296 -0.000134128 0.000134073
18 H : 0.000201205 0.000062944 -0.000117589
19 H : 0.000006322 0.000055635 0.000095112
20 H : 0.000186803 0.000116876 0.000195420
21 H : 0.000219974 -0.000119721 0.000024020
22 H : 0.000034288 0.000541467 0.000171260
23 H : -0.000057444 -0.000287737 -0.000327525
24 H : 0.000500223 0.000037477 0.000435744
Difference to translation invariance:
: -0.0000000000 0.0000000000 0.0000000000
Difference to rotation invariance:
: 0.0001378376 0.0000547604 0.0001160823
Norm of the Cartesian gradient ... 0.0039243363
RMS gradient ... 0.0004624875
MAX gradient ... 0.0014429245
-------
TIMINGS
-------
Total SCF gradient time .... 0.849 sec
Densities .... 0.001 sec ( 0.1%)
One electron gradient .... 0.047 sec ( 5.5%)
RI-J Coulomb gradient .... 0.189 sec ( 22.3%)
XC gradient .... 0.567 sec ( 66.8%)
Maximum memory used throughout the entire SCFGRAD-calculation: 32.3 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 .... -388.630433191 Eh
Current gradient norm .... 0.003924336 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 .... 0.993343843
Lowest eigenvalues of augmented Hessian:
-0.000132100 0.007636650 0.015428809 0.015806116 0.018173995
Length of the computed step .... 0.115958689
The final length of the internal step .... 0.115958689
Converting the step to Cartesian space:
Initial RMS(Int)= 0.0107664940
Transforming coordinates:
Iter 0: RMS(Cart)= 0.0212566485 RMS(Int)= 0.8231461271
done
Storing new coordinates .... done
The predicted energy change is .... -0.000066938
Previously predicted energy change .... -0.000196384
Actually observed energy change .... -0.000254303
Ratio of predicted to observed change .... 1.294924972
New trust radius .... 0.675000000
.--------------------.
----------------------|Geometry convergence|-------------------------
Item value Tolerance Converged
---------------------------------------------------------------------
Energy change -0.0002543032 0.0000050000 NO
RMS gradient 0.0002871818 0.0001000000 NO
MAX gradient 0.0012115386 0.0003000000 NO
RMS step 0.0107664940 0.0020000000 NO
MAX step 0.0310026422 0.0040000000 NO
-------------------------------------------------------------------------
........................................................
Max(Bonds) 0.0026 Max(Angles) 0.36
Max(Dihed) 1.78 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) 1.3440 0.000139 -0.0003 1.3437
2. B(C 2,C 1) 1.5070 0.000019 -0.0003 1.5067
3. B(C 3,C 2) 1.5163 0.000344 -0.0010 1.5153
4. B(C 4,C 3) 1.3469 -0.000604 0.0002 1.3471
5. B(C 5,C 4) 1.5146 0.000355 -0.0010 1.5136
6. B(C 6,C 5) 1.5077 0.000294 -0.0007 1.5071
7. B(C 7,C 6) 1.3440 0.000187 -0.0003 1.3437
8. B(C 8,C 5) 1.5532 0.001212 -0.0020 1.5512
9. B(C 9,C 8) 1.5508 0.001040 -0.0014 1.5494
10. B(C 9,C 2) 1.5489 0.001198 -0.0026 1.5463
11. B(H 10,C 0) 1.1010 -0.000005 -0.0000 1.1010
12. B(H 11,C 0) 1.1016 0.000165 -0.0005 1.1012
13. B(H 12,C 1) 1.1064 0.000162 -0.0003 1.1061
14. B(H 13,C 2) 1.1207 -0.000108 0.0005 1.1212
15. B(H 14,C 3) 1.1024 0.000155 -0.0003 1.1022
16. B(H 15,C 4) 1.1028 0.000352 -0.0006 1.1022
17. B(H 16,C 5) 1.1206 -0.000197 0.0007 1.1212
18. B(H 17,C 6) 1.1064 0.000133 -0.0003 1.1062
19. B(H 18,C 7) 1.1010 0.000001 -0.0001 1.1009
20. B(H 19,C 7) 1.1016 0.000139 -0.0004 1.1012
21. B(H 20,C 8) 1.1094 -0.000016 -0.0000 1.1094
22. B(H 21,C 8) 1.1090 -0.000044 0.0001 1.1092
23. B(H 22,C 9) 1.1091 -0.000071 0.0003 1.1094
24. B(H 23,C 9) 1.1090 -0.000081 0.0003 1.1092
25. A(C 1,C 0,H 10) 120.95 -0.000045 -0.04 120.90
26. A(H 10,C 0,H 11) 116.52 -0.000234 0.20 116.72
27. A(C 1,C 0,H 11) 122.53 0.000279 -0.16 122.37
28. A(C 0,C 1,H 12) 118.36 -0.000333 0.21 118.57
29. A(C 2,C 1,H 12) 114.41 0.000043 -0.17 114.24
30. A(C 0,C 1,C 2) 127.22 0.000289 -0.03 127.19
31. A(C 9,C 2,H 13) 106.91 -0.000198 -0.08 106.82
32. A(C 3,C 2,C 9) 108.42 -0.000027 0.33 108.76
33. A(C 1,C 2,H 13) 106.64 0.000215 -0.09 106.55
34. A(C 3,C 2,H 13) 106.69 -0.000119 -0.09 106.59
35. A(C 1,C 2,C 9) 115.14 0.000042 -0.06 115.07
36. A(C 1,C 2,C 3) 112.55 0.000063 -0.03 112.52
37. A(C 4,C 3,H 14) 121.67 -0.000195 0.06 121.73
38. A(C 2,C 3,C 4) 118.67 0.000395 0.07 118.74
39. A(C 2,C 3,H 14) 119.61 -0.000205 -0.11 119.51
40. A(C 5,C 4,H 15) 119.78 0.000028 -0.22 119.57
41. A(C 3,C 4,H 15) 121.57 -0.000247 0.07 121.65
42. A(C 3,C 4,C 5) 118.64 0.000219 0.15 118.79
43. A(C 4,C 5,C 8) 110.72 -0.000255 0.16 110.88
44. A(C 8,C 5,H 16) 106.00 -0.000085 -0.10 105.90
45. A(C 6,C 5,H 16) 105.77 0.000015 0.04 105.81
46. A(C 4,C 5,H 16) 105.37 -0.000093 0.12 105.49
47. A(C 4,C 5,C 6) 113.08 0.000276 -0.12 112.96
48. A(C 6,C 5,C 8) 115.04 0.000112 -0.10 114.94
49. A(C 7,C 6,H 17) 118.29 -0.000290 0.18 118.47
50. A(C 5,C 6,H 17) 114.22 -0.000068 -0.13 114.09
51. A(C 5,C 6,C 7) 127.49 0.000359 -0.05 127.44
52. A(C 6,C 7,H 19) 122.62 0.000275 -0.15 122.47
53. A(C 6,C 7,H 18) 120.90 -0.000022 -0.06 120.84
54. A(H 18,C 7,H 19) 116.48 -0.000253 0.21 116.69
55. A(C 5,C 8,C 9) 113.99 0.000193 0.02 114.02
56. A(H 20,C 8,H 21) 105.98 -0.000283 0.18 106.16
57. A(C 9,C 8,H 21) 109.22 0.000001 -0.10 109.12
58. A(C 5,C 8,H 21) 108.37 0.000107 -0.03 108.35
59. A(C 9,C 8,H 20) 110.77 0.000115 -0.17 110.60
60. A(C 5,C 8,H 20) 108.17 -0.000167 0.10 108.27
61. A(C 2,C 9,C 8) 113.13 -0.000472 0.36 113.49
62. A(H 22,C 9,H 23) 106.68 0.000002 -0.28 106.41
63. A(C 8,C 9,H 23) 110.23 -0.000629 -0.06 110.17
64. A(C 2,C 9,H 23) 109.82 0.000917 -0.24 109.57
65. A(C 8,C 9,H 22) 109.69 0.000204 0.00 109.70
66. A(C 2,C 9,H 22) 107.03 0.000025 0.20 107.23
67. D(H 12,C 1,C 0,H 10) -0.34 -0.000024 0.07 -0.28
68. D(C 2,C 1,C 0,H 11) 0.64 0.000079 -0.15 0.49
69. D(C 2,C 1,C 0,H 10) -179.62 0.000063 -0.14 -179.77
70. D(H 12,C 1,C 0,H 11) 179.92 -0.000008 0.06 179.98
71. D(C 3,C 2,C 1,C 0) 123.17 -0.000233 1.78 124.95
72. D(C 9,C 2,C 1,C 0) -1.78 -0.000285 1.39 -0.39
73. D(H 13,C 2,C 1,C 0) -120.17 -0.000210 1.59 -118.58
74. D(C 9,C 2,C 1,H 12) 178.92 -0.000199 1.18 180.09
75. D(C 3,C 2,C 1,H 12) -56.13 -0.000147 1.56 -54.57
76. D(H 14,C 3,C 2,C 9) 130.06 -0.000220 1.33 131.39
77. D(H 14,C 3,C 2,C 1) 1.52 -0.000302 1.17 2.68
78. D(C 4,C 3,C 2,C 1) -175.88 -0.000179 0.39 -175.49
79. D(C 4,C 3,C 2,C 9) -47.34 -0.000097 0.55 -46.78
80. D(C 4,C 3,C 2,H 13) 67.49 -0.000400 0.59 68.07
81. D(C 5,C 4,C 3,C 2) -2.15 -0.000146 0.26 -1.89
82. D(H 15,C 4,C 3,H 14) 0.32 -0.000055 0.01 0.33
83. D(H 15,C 4,C 3,C 2) 177.66 -0.000180 0.78 178.44
84. D(C 5,C 4,C 3,H 14) -179.50 -0.000021 -0.51 -180.01
85. D(C 8,C 5,C 4,H 15) -133.53 0.000029 -1.06 -134.59
86. D(C 8,C 5,C 4,C 3) 46.28 -0.000005 -0.54 45.75
87. D(C 6,C 5,C 4,H 15) -2.77 0.000197 -1.14 -3.91
88. D(H 16,C 5,C 4,C 3) -67.89 0.000265 -0.57 -68.46
89. D(C 6,C 5,C 4,C 3) 177.05 0.000163 -0.62 176.43
90. D(H 17,C 6,C 5,C 8) 178.97 0.000148 -1.12 177.85
91. D(H 17,C 6,C 5,C 4) 50.40 0.000153 -1.17 49.23
92. D(C 7,C 6,C 5,H 16) 115.10 0.000147 -1.40 113.70
93. D(C 7,C 6,C 5,C 8) -1.52 0.000180 -1.24 -2.76
94. D(C 7,C 6,C 5,C 4) -130.09 0.000185 -1.29 -131.38
95. D(H 19,C 7,C 6,C 5) 0.13 -0.000067 0.17 0.30
96. D(H 18,C 7,C 6,H 17) 0.00 0.000016 -0.05 -0.05
97. D(H 18,C 7,C 6,C 5) -179.49 -0.000018 0.08 -179.42
98. D(H 19,C 7,C 6,H 17) 179.63 -0.000033 0.04 179.67
99. D(H 20,C 8,C 5,H 16) -47.62 -0.000170 0.25 -47.38
100. D(H 20,C 8,C 5,C 6) 68.86 -0.000146 0.17 69.03
101. D(H 20,C 8,C 5,C 4) -161.40 0.000107 0.08 -161.33
102. D(C 9,C 8,C 5,H 16) 76.06 -0.000015 0.11 76.17
103. D(C 9,C 8,C 5,C 6) -167.45 0.000009 0.03 -167.42
104. D(C 9,C 8,C 5,C 4) -37.72 0.000262 -0.06 -37.78
105. D(H 22,C 9,C 8,H 21) -11.42 -0.000472 1.35 -10.08
106. D(H 22,C 9,C 8,H 20) -127.79 -0.000194 1.28 -126.51
107. D(H 22,C 9,C 8,C 5) 109.95 -0.000203 1.26 111.21
108. D(C 2,C 9,C 8,H 20) 112.79 -0.000059 0.80 113.59
109. D(C 2,C 9,C 8,C 5) -9.47 -0.000068 0.78 -8.69
110. D(H 22,C 9,C 2,H 13) 175.38 0.000121 -1.41 173.97
111. D(H 22,C 9,C 2,C 3) -69.94 -0.000131 -1.38 -71.33
112. D(C 2,C 9,C 8,H 21) -130.84 -0.000337 0.87 -129.98
113. D(H 22,C 9,C 2,C 1) 57.13 -0.000036 -1.19 55.94
114. D(C 8,C 9,C 2,H 13) -63.69 0.000103 -1.06 -64.75
115. D(C 8,C 9,C 2,C 3) 50.99 -0.000149 -1.03 49.96
116. D(C 8,C 9,C 2,C 1) 178.07 -0.000054 -0.84 177.22
----------------------------------------------------------------------------
Geometry step timings:
Preparation and reading OPT file: 0.000 s ( 0.515 %)
Internal coordinates : 0.000 s ( 0.618 %)
B/P matrices and projection : 0.001 s (17.877 %)
Hessian update/contruction : 0.000 s ( 4.036 %)
Making the step : 0.001 s (13.447 %)
Converting the step to Cartesian: 0.000 s ( 1.322 %)
Storing new data : 0.000 s ( 0.343 %)
Checking convergence : 0.000 s ( 0.447 %)
Final printing : 0.004 s (61.377 %)
Total time : 0.006 s
Time for energy+gradient : 5.319 s
Time for complete geometry iter : 5.968 s
*************************************************************
* GEOMETRY OPTIMIZATION CYCLE 6 *
*************************************************************
---------------------------------
CARTESIAN COORDINATES (ANGSTROEM)
---------------------------------
C -3.703782 0.670971 0.046500
C -2.776293 0.193018 -0.800240
C -1.283442 0.170670 -0.597646
C -0.698712 -1.219703 -0.742620
C 0.613280 -1.399429 -0.495397
C 1.456481 -0.198019 -0.125703
C 2.881582 -0.559348 0.205657
C 3.595389 -0.169825 1.275364
C 0.739020 0.675274 0.936862
C -0.793928 0.778936 0.736995
H -4.774510 0.631329 -0.206605
H -3.440554 1.121475 1.016221
H -3.111213 -0.246910 -1.758185
H -0.840381 0.791802 -1.419256
H -1.357496 -2.059980 -1.015922
H 1.083302 -2.394180 -0.561498
H 1.508237 0.428561 -1.054076
H 3.367375 -1.212988 -0.542928
H 4.639539 -0.493657 1.405432
H 3.179345 0.484312 2.057450
H 1.202690 1.683082 0.929307
H 0.946786 0.247275 1.938808
H -1.314943 0.239589 1.554598
H -1.117772 1.837741 0.803846
----------------------------
CARTESIAN COORDINATES (A.U.)
----------------------------
NO LB ZA FRAG MASS X Y Z
0 C 6.0000 0 12.011 -6.999133 1.267952 0.087872
1 C 6.0000 0 12.011 -5.246434 0.364751 -1.512234
2 C 6.0000 0 12.011 -2.425354 0.322519 -1.129387
3 C 6.0000 0 12.011 -1.320375 -2.304904 -1.403349
4 C 6.0000 0 12.011 1.158931 -2.644537 -0.936164
5 C 6.0000 0 12.011 2.752350 -0.374201 -0.237544
6 C 6.0000 0 12.011 5.445400 -1.057015 0.388636
7 C 6.0000 0 12.011 6.794300 -0.320923 2.410088
8 C 6.0000 0 12.011 1.396546 1.276082 1.770413
9 C 6.0000 0 12.011 -1.500306 1.471975 1.392720
10 H 1.0000 0 1.008 -9.022517 1.193039 -0.390428
11 H 1.0000 0 1.008 -6.501704 2.119280 1.920380
12 H 1.0000 0 1.008 -5.879340 -0.466593 -3.322487
13 H 1.0000 0 1.008 -1.588091 1.496289 -2.682005
14 H 1.0000 0 1.008 -2.565295 -3.892798 -1.919815
15 H 1.0000 0 1.008 2.047144 -4.524345 -1.061078
16 H 1.0000 0 1.008 2.850155 0.809864 -1.991915
17 H 1.0000 0 1.008 6.363416 -2.292215 -1.025986
18 H 1.0000 0 1.008 8.767457 -0.932876 2.655882
19 H 1.0000 0 1.008 6.008091 0.915217 3.888017
20 H 1.0000 0 1.008 2.272755 3.180564 1.756135
21 H 1.0000 0 1.008 1.789165 0.467283 3.663816
22 H 1.0000 0 1.008 -2.484882 0.452758 2.937764
23 H 1.0000 0 1.008 -2.112282 3.472828 1.519048
--------------------------------
INTERNAL COORDINATES (ANGSTROEM)
--------------------------------
C 0 0 0 0.000000000000 0.00000000 0.00000000
C 1 0 0 1.343742096401 0.00000000 0.00000000
C 2 1 0 1.506701382099 127.18780977 0.00000000
C 3 2 1 1.515275951451 112.52508583 124.94056501
C 4 3 2 1.347124542453 118.73015384 184.51907006
C 5 4 3 1.513620902634 118.78180401 358.10637429
C 6 5 4 1.507073364587 112.96539236 176.42836310
C 7 6 5 1.343696823052 127.43536053 228.62019161
C 6 5 4 1.551268422708 110.88458055 45.74268995
C 3 2 1 1.546246585738 115.08092525 359.61387692
H 1 2 3 1.100951318306 120.90435689 180.23135921
H 1 2 3 1.101181980696 122.37319053 0.48795306
H 2 1 3 1.106058764108 118.56934807 179.49250555
H 3 2 1 1.121227449525 106.54548476 241.42016266
H 4 3 2 1.102159810786 119.51282665 2.68057711
H 5 4 3 1.102188721750 121.64982756 178.44531293
H 6 5 4 1.121230700185 105.48849819 291.54162197
H 7 6 5 1.106173567531 114.08908973 49.22928592
H 8 7 6 1.100923943004 120.83824442 180.58564698
H 8 7 6 1.101202617581 122.47230363 0.30285467
H 9 6 5 1.109380285249 108.26683576 198.67811220
H 9 6 5 1.109164018216 108.35412221 83.94426323
H 10 3 2 1.109425560015 107.22882119 55.93467917
H 10 3 2 1.109239795356 109.57795673 300.83243919
---------------------------
INTERNAL COORDINATES (A.U.)
---------------------------
C 0 0 0 0.000000000000 0.00000000 0.00000000
C 1 0 0 2.539304556820 0.00000000 0.00000000
C 2 1 0 2.847252977769 127.18780977 0.00000000
C 3 2 1 2.863456565560 112.52508583 124.94056501
C 4 3 2 2.545696453520 118.73015384 184.51907006
C 5 4 3 2.860328976556 118.78180401 358.10637429
C 6 5 4 2.847955922797 112.96539236 176.42836310
C 7 6 5 2.539219002589 127.43536053 228.62019161
C 6 5 4 2.931472479119 110.88458055 45.74268995
C 3 2 1 2.921982582556 115.08092525 359.61387692
H 1 2 3 2.080496478379 120.90435689 180.23135921
H 1 2 3 2.080932367124 122.37319053 0.48795306
H 2 1 3 2.090148152187 118.56934807 179.49250555
H 3 2 1 2.118812813436 106.54548476 241.42016266
H 4 3 2 2.082780198200 119.51282665 2.68057711
H 5 4 3 2.082834832004 121.64982756 178.44531293
H 6 5 4 2.118818956295 105.48849819 291.54162197
H 7 6 5 2.090365099216 114.08908973 49.22928592
H 8 7 6 2.080444746554 120.83824442 180.58564698
H 8 7 6 2.080971365185 122.47230363 0.30285467
H 9 6 5 2.096424917491 108.26683576 198.67811220
H 9 6 5 2.096016232027 108.35412221 83.94426323
H 10 3 2 2.096510474400 107.22882119 55.93467917
H 10 3 2 2.096159430071 109.57795673 300.83243919
************************************************************
* 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 ... 4734
Total number of primitive shell pairs ... 18317
Primitive shell pairs kept ... 11877
la=0 lb=0: 1566 shell pairs
la=1 lb=0: 1781 shell pairs
la=1 lb=1: 530 shell pairs
la=2 lb=0: 516 shell pairs
la=2 lb=1: 294 shell pairs
la=2 lb=2: 47 shell pairs
Checking whether 4 symmetric matrices of dimension 210 fit in memory
:Max Core in MB = 4096.00
MB in use = 9.67
MB left = 4086.33
MB needed = 0.68
Data fit in memory = YES
Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.0 sec)
Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 498.637669046187 Eh
Diagonalization of the overlap matrix:
Smallest eigenvalue ... 5.402e-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 ... 104602
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: 27.6 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: 12.6 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 -388.6055667010237471 0.00e+00 3.10e-04 1.89e-03 7.56e-03 0.700 0.1
2 -388.6057183424583741 -1.52e-04 2.89e-04 1.87e-03 5.99e-03 0.700 0.1
***Turning on AO-DIIS***
3 -388.6058388179254166 -1.20e-04 2.26e-04 1.50e-03 4.43e-03 0.700 0.1
*** Initializing SOSCF ***
---------------------------------------S-O-S-C-F--------------------------------------
Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec)
--------------------------------------------------------------------------------------
4 -388.6059252368498278 -8.64e-05 5.59e-04 3.73e-03 3.19e-03 0.1
*** Restarting incremental Fock matrix formation ***
5 -388.6061282294396619 -2.03e-04 4.01e-05 1.93e-04 8.28e-05 0.2
6 -388.6061285343154736 -3.05e-07 1.28e-05 9.22e-05 1.38e-05 0.1
7 -388.6061285139161896 2.04e-08 7.71e-06 6.83e-05 2.92e-05 0.1
8 -388.6061285460107797 -3.21e-08 7.46e-06 4.69e-05 1.51e-05 0.1
9 -388.6061285425516303 3.46e-09 4.92e-06 3.17e-05 2.01e-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 : -388.60612855161418 Eh -10574.51036 eV
Components:
Nuclear Repulsion : 498.63766904618655 Eh 13568.62079 eV
Electronic Energy : -887.24379759780072 Eh -24143.13115 eV
One Electron Energy: -1511.40077272857729 Eh -41127.30590 eV
Two Electron Energy: 624.15697513077657 Eh 16984.17475 eV
Virial components:
Potential Energy : -772.48809067319553 Eh -21020.46961 eV
Kinetic Energy : 383.88196212158130 Eh 10445.95925 eV
Virial Ratio : 2.01230629958210
DFT components:
N(Alpha) : 37.000058854395 electrons
N(Beta) : 37.000058854395 electrons
N(Total) : 74.000117708789 electrons
E(X) : -56.310864266392 Eh
E(C) : -2.428394709721 Eh
E(XC) : -58.739258976113 Eh
---------------
SCF CONVERGENCE
---------------
Last Energy change ... -3.4591e-09 Tolerance : 1.0000e-08
Last MAX-Density change ... 3.1747e-05 Tolerance : 1.0000e-07
Last RMS-Density change ... 4.9157e-06 Tolerance : 5.0000e-09
Last DIIS Error ... 3.1929e-03 Tolerance : 5.0000e-07
Last Orbital Gradient ... 2.0109e-05 Tolerance : 1.0000e-05
Last Orbital Rotation ... 3.0131e-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: 13.6 MB
-------------------------------------------------------------------------------
DFT DISPERSION CORRECTION
DFTD4 V3.4.0
-------------------------------------------------------------------------------
------------------------- ----------------
Dispersion correction -0.024394097
------------------------- ----------------
------------------------- --------------------
FINAL SINGLE POINT ENERGY -388.630522649026
------------------------- --------------------
************************************************************
* 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 ( 0.6 sec)
Dispersion correction ... done ( 0.0 sec)
-------------------
DISPERSION GRADIENT
-------------------
1 C : -0.000509286 0.000133252 0.000054984
2 C : -0.000437014 0.000049471 -0.000191372
3 C : -0.000187041 0.000050627 -0.000164396
4 C : -0.000107257 -0.000391595 -0.000255281
5 C : 0.000087346 -0.000424445 -0.000219265
6 C : 0.000237787 -0.000008241 -0.000094613
7 C : 0.000472718 -0.000080449 -0.000025770
8 C : 0.000477907 0.000018000 0.000218928
9 C : 0.000102033 0.000276259 0.000269645
10 C : -0.000125313 0.000272308 0.000254199
11 H : -0.000089737 0.000012423 0.000004763
12 H : -0.000129237 0.000031132 0.000026716
13 H : -0.000103503 0.000002885 -0.000061399
14 H : -0.000053962 0.000036774 -0.000087428
15 H : -0.000029186 -0.000143163 -0.000057081
16 H : 0.000011302 -0.000149499 -0.000045937
17 H : 0.000087038 0.000014064 -0.000065233
18 H : 0.000113382 -0.000031289 -0.000018413
19 H : 0.000082530 -0.000007910 0.000034175
20 H : 0.000117292 0.000004140 0.000066106
21 H : 0.000020057 0.000133676 0.000060936
22 H : 0.000010978 0.000043804 0.000115790
23 H : -0.000036161 0.000034040 0.000110989
24 H : -0.000012673 0.000123735 0.000068956
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 ... 0.0014677918
RMS gradient ... 0.0001729809
MAX gradient ... 0.0005092856
------------------
CARTESIAN GRADIENT
------------------
1 C : 0.000084818 -0.000284377 0.000261087
2 C : 0.000125367 0.000397260 0.000036187
3 C : -0.001027114 -0.000606090 -0.000411757
4 C : 0.000518504 0.000047969 0.000133623
5 C : -0.000402665 0.000176680 -0.000137582
6 C : 0.000868608 -0.001317349 -0.000295907
7 C : 0.000043106 0.000415702 0.000278474
8 C : -0.000199083 -0.000109989 0.000108453
9 C : 0.000330941 0.000355845 -0.000169342
10 C : -0.000462002 -0.000185293 -0.000074149
11 H : 0.000015145 -0.000078533 -0.000083592
12 H : 0.000051613 0.000019854 -0.000101156
13 H : 0.000173377 0.000113605 -0.000051134
14 H : 0.000377011 0.000009759 0.000192075
15 H : -0.000138105 0.000151772 0.000059246
16 H : 0.000074190 0.000121427 0.000048105
17 H : -0.000253983 0.000246047 0.000119971
18 H : -0.000176988 0.000113646 -0.000147902
19 H : -0.000005255 -0.000068431 -0.000090046
20 H : 0.000000382 -0.000011223 -0.000091644
21 H : -0.000053488 0.000060781 -0.000175174
22 H : -0.000192655 0.000344198 0.000235187
23 H : -0.000146240 0.000011015 -0.000011145
24 H : 0.000394515 0.000075724 0.000368123
Difference to translation invariance:
: 0.0000000000 -0.0000000000 0.0000000000
Difference to rotation invariance:
: 0.0001994868 -0.0000089771 0.0000731900
Norm of the Cartesian gradient ... 0.0026360184
RMS gradient ... 0.0003106577
MAX gradient ... 0.0013173486
-------
TIMINGS
-------
Total SCF gradient time .... 0.763 sec
Densities .... 0.001 sec ( 0.1%)
One electron gradient .... 0.028 sec ( 3.7%)
RI-J Coulomb gradient .... 0.146 sec ( 19.2%)
XC gradient .... 0.553 sec ( 72.6%)
Maximum memory used throughout the entire SCFGRAD-calculation: 32.3 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 .... -388.630522649 Eh
Current gradient norm .... 0.002636018 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 .... 0.995598007
Lowest eigenvalues of augmented Hessian:
-0.000061216 0.004818278 0.015422539 0.015888887 0.018897837
Length of the computed step .... 0.094140651
The final length of the internal step .... 0.094140651
Converting the step to Cartesian space:
Initial RMS(Int)= 0.0087407401
Transforming coordinates:
Iter 0: RMS(Cart)= 0.0173986041 RMS(Int)= 0.0087393934
done
Storing new coordinates .... done
The predicted energy change is .... -0.000030879
Previously predicted energy change .... -0.000066938
Actually observed energy change .... -0.000089458
Ratio of predicted to observed change .... 1.336436015
New trust radius .... 0.675000000
.--------------------.
----------------------|Geometry convergence|-------------------------
Item value Tolerance Converged
---------------------------------------------------------------------
Energy change -0.0000894582 0.0000050000 NO
RMS gradient 0.0001696309 0.0001000000 NO
MAX gradient 0.0006585359 0.0003000000 NO
RMS step 0.0087407401 0.0020000000 NO
MAX step 0.0288878324 0.0040000000 NO
-------------------------------------------------------------------------
........................................................
Max(Bonds) 0.0017 Max(Angles) 0.25
Max(Dihed) 1.66 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) 1.3437 -0.000179 -0.0000 1.3437
2. B(C 2,C 1) 1.5067 -0.000452 0.0005 1.5072
3. B(C 3,C 2) 1.5153 -0.000120 -0.0003 1.5150
4. B(C 4,C 3) 1.3471 -0.000202 0.0003 1.3474
5. B(C 5,C 4) 1.5136 -0.000155 -0.0002 1.5134
6. B(C 6,C 5) 1.5071 -0.000388 0.0002 1.5073
7. B(C 7,C 6) 1.3437 -0.000222 0.0000 1.3437
8. B(C 8,C 5) 1.5513 0.000380 -0.0017 1.5496
9. B(C 9,C 8) 1.5494 0.000169 -0.0010 1.5484
10. B(C 9,C 2) 1.5462 0.000148 -0.0013 1.5449
11. B(H 10,C 0) 1.1010 0.000007 -0.0000 1.1009
12. B(H 11,C 0) 1.1012 -0.000069 -0.0001 1.1011
13. B(H 12,C 1) 1.1061 -0.000053 -0.0001 1.1060
14. B(H 13,C 2) 1.1212 0.000013 0.0002 1.1214
15. B(H 14,C 3) 1.1022 -0.000047 -0.0001 1.1021
16. B(H 15,C 4) 1.1022 -0.000080 -0.0002 1.1020
17. B(H 16,C 5) 1.1212 0.000026 0.0003 1.1215
18. B(H 17,C 6) 1.1062 -0.000045 -0.0001 1.1061
19. B(H 18,C 7) 1.1009 0.000004 -0.0000 1.1009
20. B(H 19,C 7) 1.1012 -0.000072 -0.0001 1.1011
21. B(H 20,C 8) 1.1094 0.000036 -0.0001 1.1093
22. B(H 21,C 8) 1.1092 0.000042 0.0000 1.1092
23. B(H 22,C 9) 1.1094 0.000053 0.0001 1.1095
24. B(H 23,C 9) 1.1092 -0.000019 0.0001 1.1094
25. A(C 1,C 0,H 10) 120.90 -0.000107 0.00 120.91
26. A(H 10,C 0,H 11) 116.72 0.000122 0.06 116.79
27. A(C 1,C 0,H 11) 122.37 -0.000016 -0.07 122.31
28. A(C 0,C 1,H 12) 118.57 0.000139 0.06 118.63
29. A(C 2,C 1,H 12) 114.24 -0.000184 -0.04 114.20
30. A(C 0,C 1,C 2) 127.19 0.000045 -0.03 127.16
31. A(C 9,C 2,H 13) 106.83 -0.000290 0.09 106.92
32. A(C 3,C 2,C 9) 108.75 0.000014 0.21 108.96
33. A(C 1,C 2,H 13) 106.55 0.000236 -0.15 106.40
34. A(C 3,C 2,H 13) 106.60 -0.000050 -0.02 106.58
35. A(C 1,C 2,C 9) 115.08 0.000048 -0.09 114.99
36. A(C 1,C 2,C 3) 112.53 0.000020 -0.04 112.48
37. A(C 4,C 3,H 14) 121.73 0.000127 -0.00 121.73
38. A(C 2,C 3,C 4) 118.73 0.000163 -0.00 118.73
39. A(C 2,C 3,H 14) 119.51 -0.000291 0.02 119.53
40. A(C 5,C 4,H 15) 119.57 -0.000154 -0.06 119.51
41. A(C 3,C 4,H 15) 121.65 0.000107 0.01 121.66
42. A(C 3,C 4,C 5) 118.78 0.000047 0.05 118.83
43. A(C 4,C 5,C 8) 110.88 -0.000017 0.04 110.92
44. A(C 8,C 5,H 16) 105.90 -0.000328 0.13 106.03
45. A(C 6,C 5,H 16) 105.81 0.000166 -0.03 105.78
46. A(C 4,C 5,H 16) 105.49 -0.000001 0.08 105.57
47. A(C 4,C 5,C 6) 112.97 0.000156 -0.13 112.84
48. A(C 6,C 5,C 8) 114.94 -0.000003 -0.08 114.87
49. A(C 7,C 6,H 17) 118.47 0.000144 0.05 118.52
50. A(C 5,C 6,H 17) 114.09 -0.000334 0.01 114.10
51. A(C 5,C 6,C 7) 127.44 0.000190 -0.06 127.37
52. A(C 6,C 7,H 19) 122.47 0.000016 -0.07 122.40
53. A(C 6,C 7,H 18) 120.84 -0.000125 0.00 120.84
54. A(H 18,C 7,H 19) 116.69 0.000109 0.07 116.76
55. A(C 5,C 8,C 9) 114.01 0.000011 -0.01 114.00
56. A(H 20,C 8,H 21) 106.17 -0.000020 0.11 106.28
57. A(C 9,C 8,H 21) 109.13 -0.000265 -0.00 109.13
58. A(C 5,C 8,H 21) 108.35 0.000318 -0.15 108.20
59. A(C 9,C 8,H 20) 110.60 -0.000009 -0.03 110.57
60. A(C 5,C 8,H 20) 108.27 -0.000028 0.09 108.35
61. A(C 2,C 9,C 8) 113.47 -0.000089 0.21 113.68
62. A(H 22,C 9,H 23) 106.41 -0.000099 -0.08 106.33
63. A(C 8,C 9,H 23) 110.18 -0.000618 0.13 110.31
64. A(C 2,C 9,H 23) 109.58 0.000659 -0.25 109.33
65. A(C 8,C 9,H 22) 109.70 0.000086 -0.08 109.62
66. A(C 2,C 9,H 22) 107.23 0.000081 0.04 107.27
67. D(H 12,C 1,C 0,H 10) -0.28 -0.000017 0.07 -0.21
68. D(C 2,C 1,C 0,H 11) 0.49 0.000107 -0.26 0.22
69. D(C 2,C 1,C 0,H 10) -179.77 0.000074 -0.20 -179.97
70. D(H 12,C 1,C 0,H 11) 179.98 0.000016 0.01 179.99
71. D(C 3,C 2,C 1,C 0) 124.94 -0.000176 1.66 126.60
72. D(C 9,C 2,C 1,C 0) -0.39 -0.000253 1.47 1.08
73. D(H 13,C 2,C 1,C 0) -118.58 -0.000081 1.51 -117.07
74. D(C 9,C 2,C 1,H 12) -179.90 -0.000166 1.20 -178.69
75. D(C 3,C 2,C 1,H 12) -54.57 -0.000090 1.39 -53.18
76. D(H 14,C 3,C 2,C 9) 131.39 -0.000016 0.74 132.13
77. D(H 14,C 3,C 2,C 1) 2.68 -0.000107 0.72 3.40
78. D(C 4,C 3,C 2,C 1) -175.48 -0.000071 0.24 -175.24
79. D(C 4,C 3,C 2,C 9) -46.77 0.000020 0.25 -46.52
80. D(C 4,C 3,C 2,H 13) 68.07 -0.000336 0.46 68.53
81. D(C 5,C 4,C 3,C 2) -1.89 -0.000042 0.22 -1.67
82. D(H 15,C 4,C 3,H 14) 0.33 -0.000012 -0.05 0.28
83. D(H 15,C 4,C 3,C 2) 178.45 -0.000057 0.45 178.89
84. D(C 5,C 4,C 3,H 14) 179.99 0.000003 -0.27 179.72
85. D(C 8,C 5,C 4,H 15) -134.59 -0.000078 -0.40 -134.99
86. D(C 8,C 5,C 4,C 3) 45.74 -0.000093 -0.19 45.55
87. D(C 6,C 5,C 4,H 15) -3.90 0.000039 -0.57 -4.48
88. D(H 16,C 5,C 4,C 3) -68.46 0.000299 -0.41 -68.87
89. D(C 6,C 5,C 4,C 3) 176.43 0.000023 -0.36 176.07
90. D(H 17,C 6,C 5,C 8) 177.84 0.000166 -1.03 176.82
91. D(H 17,C 6,C 5,C 4) 49.23 0.000047 -0.91 48.32
92. D(C 7,C 6,C 5,H 16) 113.70 -0.000072 -1.03 112.67
93. D(C 7,C 6,C 5,C 8) -2.76 0.000224 -1.13 -3.90
94. D(C 7,C 6,C 5,C 4) -131.38 0.000105 -1.01 -132.39
95. D(H 19,C 7,C 6,C 5) 0.30 -0.000065 0.16 0.47
96. D(H 18,C 7,C 6,H 17) -0.05 0.000019 -0.03 -0.08
97. D(H 18,C 7,C 6,C 5) -179.41 -0.000039 0.08 -179.33
98. D(H 19,C 7,C 6,H 17) 179.67 -0.000007 0.05 179.72
99. D(H 20,C 8,C 5,H 16) -47.38 0.000028 -0.20 -47.57
100. D(H 20,C 8,C 5,C 6) 69.03 0.000014 -0.19 68.85
101. D(H 20,C 8,C 5,C 4) -161.32 0.000216 -0.39 -161.71
102. D(C 9,C 8,C 5,H 16) 76.17 0.000002 -0.18 75.99
103. D(C 9,C 8,C 5,C 6) -167.42 -0.000012 -0.17 -167.59
104. D(C 9,C 8,C 5,C 4) -37.77 0.000190 -0.37 -38.14
105. D(H 22,C 9,C 8,H 21) -10.08 -0.000221 1.15 -8.93
106. D(H 22,C 9,C 8,H 20) -126.51 -0.000034 1.03 -125.48
107. D(H 22,C 9,C 8,C 5) 111.21 0.000002 0.95 112.16
108. D(C 2,C 9,C 8,H 20) 113.59 -0.000140 0.88 114.48
109. D(C 2,C 9,C 8,C 5) -8.68 -0.000103 0.80 -7.88
110. D(H 22,C 9,C 2,H 13) 173.97 0.000032 -0.95 173.02
111. D(H 22,C 9,C 2,C 3) -71.33 -0.000168 -0.82 -72.15
112. D(C 2,C 9,C 8,H 21) -129.97 -0.000326 1.00 -128.97
113. D(H 22,C 9,C 2,C 1) 55.93 -0.000092 -0.77 55.16
114. D(C 8,C 9,C 2,H 13) -64.74 0.000141 -0.88 -65.62
115. D(C 8,C 9,C 2,C 3) 49.96 -0.000059 -0.75 49.21
116. D(C 8,C 9,C 2,C 1) 177.22 0.000017 -0.70 176.52
----------------------------------------------------------------------------
Geometry step timings:
Preparation and reading OPT file: 0.000 s ( 0.886 %)
Internal coordinates : 0.000 s ( 1.209 %)
B/P matrices and projection : 0.002 s (44.662 %)
Hessian update/contruction : 0.000 s ( 5.661 %)
Making the step : 0.001 s (14.283 %)
Converting the step to Cartesian: 0.000 s ( 1.612 %)
Storing new data : 0.000 s ( 0.604 %)
Checking convergence : 0.000 s ( 0.443 %)
Final printing : 0.002 s (30.641 %)
Total time : 0.005 s
Time for energy+gradient : 5.121 s
Time for complete geometry iter : 5.685 s
*************************************************************
* GEOMETRY OPTIMIZATION CYCLE 7 *
*************************************************************
---------------------------------
CARTESIAN COORDINATES (ANGSTROEM)
---------------------------------
C -3.701878 0.682679 0.048024
C -2.779241 0.183420 -0.791688
C -1.284814 0.166726 -0.596665
C -0.696093 -1.220880 -0.748984
C 0.617027 -1.397675 -0.504231
C 1.456764 -0.197104 -0.124850
C 2.880585 -0.561291 0.209953
C 3.595431 -0.162531 1.275561
C 0.737235 0.667121 0.941326
C -0.793443 0.776802 0.734860
H -4.773821 0.639524 -0.199170
H -3.432152 1.153668 1.006014
H -3.118141 -0.276903 -1.738474
H -0.851025 0.790739 -1.421315
H -1.350890 -2.060552 -1.033180
H 1.091689 -2.389109 -0.582577
H 1.513077 0.435179 -1.049398
H 3.363865 -1.223723 -0.532389
H 4.638622 -0.487901 1.409151
H 3.179655 0.499904 2.050645
H 1.202889 1.673968 0.947031
H 0.938760 0.225717 1.938734
H -1.319141 0.245294 1.554685
H -1.114961 1.836925 0.793901
----------------------------
CARTESIAN COORDINATES (A.U.)
----------------------------
NO LB ZA FRAG MASS X Y Z
0 C 6.0000 0 12.011 -6.995536 1.290076 0.090752
1 C 6.0000 0 12.011 -5.252004 0.346614 -1.496073
2 C 6.0000 0 12.011 -2.427947 0.315067 -1.127534
3 C 6.0000 0 12.011 -1.315426 -2.307129 -1.415375
4 C 6.0000 0 12.011 1.166013 -2.641224 -0.952859
5 C 6.0000 0 12.011 2.752886 -0.372473 -0.235932
6 C 6.0000 0 12.011 5.443517 -1.060686 0.396755
7 C 6.0000 0 12.011 6.794380 -0.307139 2.410460
8 C 6.0000 0 12.011 1.393172 1.260676 1.778849
9 C 6.0000 0 12.011 -1.499391 1.467943 1.388684
10 H 1.0000 0 1.008 -9.021215 1.208525 -0.376376
11 H 1.0000 0 1.008 -6.485827 2.180117 1.901091
12 H 1.0000 0 1.008 -5.892433 -0.523270 -3.285240
13 H 1.0000 0 1.008 -1.608203 1.494281 -2.685895
14 H 1.0000 0 1.008 -2.552812 -3.893878 -1.952428
15 H 1.0000 0 1.008 2.062993 -4.514761 -1.100912
16 H 1.0000 0 1.008 2.859302 0.822369 -1.983075
17 H 1.0000 0 1.008 6.356784 -2.312501 -1.006069
18 H 1.0000 0 1.008 8.765725 -0.921999 2.662910
19 H 1.0000 0 1.008 6.008677 0.944681 3.875158
20 H 1.0000 0 1.008 2.273131 3.163340 1.789629
21 H 1.0000 0 1.008 1.773998 0.426543 3.663676
22 H 1.0000 0 1.008 -2.492815 0.463538 2.937928
23 H 1.0000 0 1.008 -2.106970 3.471286 1.500255
--------------------------------
INTERNAL COORDINATES (ANGSTROEM)
--------------------------------
C 0 0 0 0.000000000000 0.00000000 0.00000000
C 1 0 0 1.343739033615 0.00000000 0.00000000
C 2 1 0 1.507190568272 127.16125112 0.00000000
C 3 2 1 1.515006536950 112.48475470 126.58979371
C 4 3 2 1.347385267552 118.72638391 184.76281674
C 5 4 3 1.513426316764 118.82881950 358.33052943
C 6 5 4 1.507312345516 112.83862766 176.06687271
C 7 6 5 1.343701394282 127.37127478 227.60672147
C 6 5 4 1.549625738567 110.93132412 45.55317704
C 3 2 1 1.544861573808 114.99418984 1.08689791
H 1 2 3 1.100921617652 120.90854883 180.02604808
H 1 2 3 1.101058073352 122.30588254 0.22213649
H 2 1 3 1.105963211652 118.63377952 179.76556445
H 3 2 1 1.121433193813 106.39319348 242.93239190
H 4 3 2 1.102077149415 119.52967520 3.40427020
H 5 4 3 1.101990069359 121.66236107 178.88851611
H 6 5 4 1.121490910268 105.57185766 291.13136608
H 7 6 5 1.106095641789 114.10124678 48.32186539
H 8 7 6 1.100890197290 120.83983536 180.66645604
H 8 7 6 1.101111087394 122.40375759 0.46662044
H 9 6 5 1.109327054048 108.34934730 198.29078187
H 9 6 5 1.109176120896 108.20326104 83.45957601
H 10 3 2 1.109491383772 107.27692829 55.16406715
H 10 3 2 1.109378680929 109.33323543 300.25740016
---------------------------
INTERNAL COORDINATES (A.U.)
---------------------------
C 0 0 0 0.000000000000 0.00000000 0.00000000
C 1 0 0 2.539298768992 0.00000000 0.00000000
C 2 1 0 2.848177405663 127.16125112 0.00000000
C 3 2 1 2.862947445935 112.48475470 126.58979371
C 4 3 2 2.546189152553 118.72638391 184.76281674
C 5 4 3 2.859961262553 118.82881950 358.33052943
C 6 5 4 2.848407531303 112.83862766 176.06687271
C 7 6 5 2.539227640961 127.37127478 227.60672147
C 6 5 4 2.928368255967 110.93132412 45.55317704
C 3 2 1 2.919365289316 114.99418984 1.08689791
H 1 2 3 2.080440352275 120.90854883 180.02604808
H 1 2 3 2.080698216179 122.30588254 0.22213649
H 2 1 3 2.089967584215 118.63377952 179.76556445
H 3 2 1 2.119201613794 106.39319348 242.93239190
H 4 3 2 2.082623990848 119.52967520 3.40427020
H 5 4 3 2.082459433389 121.66236107 178.88851611
H 6 5 4 2.119310682089 105.57185766 291.13136608
H 7 6 5 2.090217840904 114.10124678 48.32186539
H 8 7 6 2.080380976397 120.83983536 180.66645604
H 8 7 6 2.080798398199 122.40375759 0.46662044
H 9 6 5 2.096324325101 108.34934730 198.29078187
H 9 6 5 2.096039102778 108.20326104 83.45957601
H 10 3 2 2.096634863274 107.27692829 55.16406715
H 10 3 2 2.096421885766 109.33323543 300.25740016
************************************************************
* 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 ... 4734
Total number of primitive shell pairs ... 18317
Primitive shell pairs kept ... 11880
la=0 lb=0: 1566 shell pairs
la=1 lb=0: 1781 shell pairs
la=1 lb=1: 530 shell pairs
la=2 lb=0: 516 shell pairs
la=2 lb=1: 294 shell pairs
la=2 lb=2: 47 shell pairs
Checking whether 4 symmetric matrices of dimension 210 fit in memory
:Max Core in MB = 4096.00
MB in use = 9.67
MB left = 4086.33
MB needed = 0.68
Data fit in memory = YES
Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.0 sec)
Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 498.690683066488 Eh
Diagonalization of the overlap matrix:
Smallest eigenvalue ... 5.352e-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 ... 104611
Total number of batches ... 1650
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: 27.6 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: 12.6 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 -388.6057568016268533 0.00e+00 2.49e-04 1.80e-03 7.66e-03 0.700 0.2
2 -388.6058684944961215 -1.12e-04 2.36e-04 1.77e-03 6.06e-03 0.700 0.1
***Turning on AO-DIIS***
3 -388.6059572555591330 -8.88e-05 1.86e-04 1.41e-03 4.48e-03 0.700 0.1
*** Initializing SOSCF ***
---------------------------------------S-O-S-C-F--------------------------------------
Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec)
--------------------------------------------------------------------------------------
4 -388.6060208802302895 -6.36e-05 4.60e-04 3.48e-03 3.22e-03 0.1
*** Restarting incremental Fock matrix formation ***
5 -388.6061701950413863 -1.49e-04 3.10e-05 1.73e-04 6.80e-05 0.1
6 -388.6061703962429874 -2.01e-07 9.41e-06 5.78e-05 1.03e-05 0.1
7 -388.6061703831172736 1.31e-08 5.65e-06 5.11e-05 2.65e-05 0.1
8 -388.6061704005036290 -1.74e-08 5.67e-06 3.86e-05 1.18e-05 0.1
9 -388.6061703975350383 2.97e-09 3.65e-06 2.67e-05 1.54e-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 : -388.60617040298962 Eh -10574.51149 eV
Components:
Nuclear Repulsion : 498.69068306648842 Eh 13570.06337 eV
Electronic Energy : -887.29685346947804 Eh -24144.57487 eV
One Electron Energy: -1511.50525134893996 Eh -41130.14891 eV
Two Electron Energy: 624.20839787946193 Eh 16985.57404 eV
Virial components:
Potential Energy : -772.49405810250300 Eh -21020.63199 eV
Kinetic Energy : 383.88788769951339 Eh 10446.12049 eV
Virial Ratio : 2.01229078294642
DFT components:
N(Alpha) : 37.000050322390 electrons
N(Beta) : 37.000050322390 electrons
N(Total) : 74.000100644779 electrons
E(X) : -56.312188410646 Eh
E(C) : -2.428536979855 Eh
E(XC) : -58.740725390501 Eh
---------------
SCF CONVERGENCE
---------------
Last Energy change ... -2.9686e-09 Tolerance : 1.0000e-08
Last MAX-Density change ... 2.6715e-05 Tolerance : 1.0000e-07
Last RMS-Density change ... 3.6530e-06 Tolerance : 5.0000e-09
Last DIIS Error ... 3.2242e-03 Tolerance : 5.0000e-07
Last Orbital Gradient ... 1.5390e-05 Tolerance : 1.0000e-05
Last Orbital Rotation ... 2.2160e-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: 13.6 MB
-------------------------------------------------------------------------------
DFT DISPERSION CORRECTION
DFTD4 V3.4.0
-------------------------------------------------------------------------------
------------------------- ----------------
Dispersion correction -0.024394824
------------------------- ----------------
------------------------- --------------------
FINAL SINGLE POINT ENERGY -388.630565226800
------------------------- --------------------
************************************************************
* 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 : -0.000507368 0.000135454 0.000055065
2 C : -0.000437425 0.000047259 -0.000188925
3 C : -0.000187966 0.000049928 -0.000164378
4 C : -0.000107804 -0.000390967 -0.000257834
5 C : 0.000089262 -0.000422813 -0.000221701
6 C : 0.000238232 -0.000007983 -0.000093901
7 C : 0.000472014 -0.000080617 -0.000024514
8 C : 0.000477176 0.000019818 0.000218517
9 C : 0.000102203 0.000273450 0.000271858
10 C : -0.000126091 0.000272260 0.000253573
11 H : -0.000089666 0.000012678 0.000004874
12 H : -0.000128737 0.000031965 0.000026275
13 H : -0.000103751 0.000001686 -0.000060296
14 H : -0.000054159 0.000036596 -0.000087722
15 H : -0.000029304 -0.000142452 -0.000057800
16 H : 0.000011972 -0.000148655 -0.000047034
17 H : 0.000087122 0.000014580 -0.000065120
18 H : 0.000113146 -0.000031634 -0.000017880
19 H : 0.000082635 -0.000007722 0.000034225
20 H : 0.000117141 0.000004755 0.000065674
21 H : 0.000019960 0.000132526 0.000061894
22 H : 0.000010778 0.000042347 0.000115947
23 H : -0.000036432 0.000033983 0.000110942
24 H : -0.000012937 0.000123558 0.000068264
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 ... 0.0014665331
RMS gradient ... 0.0001728326
MAX gradient ... 0.0005073675
------------------
CARTESIAN GRADIENT
------------------
1 C : 0.000047466 -0.000060237 0.000336267
2 C : -0.000060747 0.000177979 0.000027762
3 C : -0.000481086 -0.000043430 0.000039223
4 C : -0.000070229 -0.000034773 0.000233772
5 C : 0.000141360 -0.000006045 0.000007009
6 C : 0.000233923 -0.000891096 0.000069140
7 C : -0.000002723 0.000183475 0.000323369
8 C : -0.000113211 0.000077715 0.000169531
9 C : 0.000314833 0.000181516 -0.000254105
10 C : 0.000157969 -0.000713284 -0.000488627
11 H : 0.000024280 -0.000096005 -0.000120536
12 H : 0.000151690 -0.000039626 -0.000168261
13 H : 0.000257908 0.000082925 -0.000000840
14 H : 0.000206138 0.000066889 0.000079084
15 H : -0.000081985 0.000220848 -0.000034137
16 H : 0.000084642 0.000287908 -0.000036328
17 H : -0.000127957 0.000305633 0.000068890
18 H : -0.000254377 0.000088008 -0.000113992
19 H : -0.000014906 -0.000099903 -0.000135799
20 H : -0.000095953 -0.000053725 -0.000174416
21 H : -0.000142013 0.000111758 -0.000268437
22 H : -0.000248740 0.000138651 0.000177976
23 H : -0.000059071 0.000052029 0.000110789
24 H : 0.000132789 0.000062788 0.000152666
Difference to translation invariance:
: -0.0000000000 0.0000000000 -0.0000000000
Difference to rotation invariance:
: 0.0002496293 -0.0000425486 0.0000455782
Norm of the Cartesian gradient ... 0.0018393441
RMS gradient ... 0.0002167688
MAX gradient ... 0.0008910962
-------
TIMINGS
-------
Total SCF gradient time .... 0.760 sec
Densities .... 0.001 sec ( 0.1%)
One electron gradient .... 0.034 sec ( 4.5%)
RI-J Coulomb gradient .... 0.172 sec ( 22.7%)
XC gradient .... 0.519 sec ( 68.3%)
Maximum memory used throughout the entire SCFGRAD-calculation: 32.3 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 .... -388.630565227 Eh
Current gradient norm .... 0.001839344 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 .... 0.996774262
Lowest eigenvalues of augmented Hessian:
-0.000035708 0.003317593 0.015456118 0.016056637 0.018435170
Length of the computed step .... 0.080516002
The final length of the internal step .... 0.080516002
Converting the step to Cartesian space:
Initial RMS(Int)= 0.0074757231
Transforming coordinates:
Iter 0: RMS(Cart)= 0.0148428455 RMS(Int)= 0.5830940607
done
Storing new coordinates .... done
The predicted energy change is .... -0.000017970
Previously predicted energy change .... -0.000030879
Actually observed energy change .... -0.000042578
Ratio of predicted to observed change .... 1.378853167
New trust radius .... 0.675000000
.--------------------.
----------------------|Geometry convergence|-------------------------
Item value Tolerance Converged
---------------------------------------------------------------------
Energy change -0.0000425778 0.0000050000 NO
RMS gradient 0.0001542823 0.0001000000 NO
MAX gradient 0.0004867783 0.0003000000 NO
RMS step 0.0074757231 0.0020000000 NO
MAX step 0.0247914165 0.0040000000 NO
-------------------------------------------------------------------------
........................................................
Max(Bonds) 0.0009 Max(Angles) 0.22
Max(Dihed) 1.42 Max(Improp) 0.00
---------------------------------------------------------------------
The optimization has not yet converged - more geometry cycles are needed
---------------------------------------------------------------------------
Redundant Internal Coordinates
(Angstroem and degrees)
Definition Value dE/dq Step New-Value
----------------------------------------------------------------------------
1. B(C 1,C 0) 1.3437 -0.000196 0.0001 1.3438
2. B(C 2,C 1) 1.5072 -0.000426 0.0008 1.5080
3. B(C 3,C 2) 1.5150 -0.000189 0.0001 1.5151
4. B(C 4,C 3) 1.3474 0.000089 0.0000 1.3474
5. B(C 5,C 4) 1.5134 -0.000311 0.0002 1.5136
6. B(C 6,C 5) 1.5073 -0.000487 0.0007 1.5080
7. B(C 7,C 6) 1.3437 -0.000254 0.0001 1.3438
8. B(C 8,C 5) 1.5496 -0.000203 -0.0009 1.5488
9. B(C 9,C 8) 1.5484 -0.000358 -0.0001 1.5483
10. B(C 9,C 2) 1.5449 -0.000448 -0.0001 1.5448
11. B(H 10,C 0) 1.1009 0.000007 -0.0000 1.1009
12. B(H 11,C 0) 1.1011 -0.000126 0.0001 1.1011
13. B(H 12,C 1) 1.1060 -0.000113 0.0001 1.1060
14. B(H 13,C 2) 1.1214 0.000058 -0.0000 1.1214
15. B(H 14,C 3) 1.1021 -0.000109 0.0001 1.1021
16. B(H 15,C 4) 1.1020 -0.000219 0.0001 1.1021
17. B(H 16,C 5) 1.1215 0.000108 -0.0000 1.1215
18. B(H 17,C 6) 1.1061 -0.000087 0.0000 1.1061
19. B(H 18,C 7) 1.1009 -0.000001 -0.0000 1.1009
20. B(H 19,C 7) 1.1011 -0.000119 0.0001 1.1012
21. B(H 20,C 8) 1.1093 0.000042 -0.0001 1.1093
22. B(H 21,C 8) 1.1092 0.000057 -0.0000 1.1091
23. B(H 22,C 9) 1.1095 0.000082 -0.0001 1.1094
24. B(H 23,C 9) 1.1094 0.000031 -0.0000 1.1094
25. A(C 1,C 0,H 10) 120.91 -0.000083 0.02 120.93
26. A(H 10,C 0,H 11) 116.79 0.000235 -0.02 116.77
27. A(C 1,C 0,H 11) 122.31 -0.000152 -0.00 122.30
28. A(C 0,C 1,H 12) 118.63 0.000301 -0.02 118.61
29. A(C 2,C 1,H 12) 114.20 -0.000176 0.02 114.23
30. A(C 0,C 1,C 2) 127.16 -0.000125 -0.00 127.16
31. A(C 9,C 2,H 13) 106.92 -0.000176 0.12 107.04
32. A(C 3,C 2,C 9) 108.95 0.000012 0.16 109.11
33. A(C 1,C 2,H 13) 106.39 0.000126 -0.15 106.25
34. A(C 3,C 2,H 13) 106.58 0.000038 -0.02 106.56
35. A(C 1,C 2,C 9) 114.99 0.000039 -0.08 114.91
36. A(C 1,C 2,C 3) 112.48 -0.000043 -0.03 112.46
37. A(C 4,C 3,H 14) 121.73 0.000232 -0.04 121.69
38. A(C 2,C 3,C 4) 118.73 -0.000043 -0.01 118.72
39. A(C 2,C 3,H 14) 119.53 -0.000188 0.06 119.59
40. A(C 5,C 4,H 15) 119.51 -0.000143 0.02 119.52
41. A(C 3,C 4,H 15) 121.66 0.000232 -0.03 121.64
42. A(C 3,C 4,C 5) 118.83 -0.000089 0.01 118.84
43. A(C 4,C 5,C 8) 110.93 0.000142 -0.06 110.87
44. A(C 8,C 5,H 16) 106.03 -0.000297 0.22 106.25
45. A(C 6,C 5,H 16) 105.78 0.000162 -0.04 105.73
46. A(C 4,C 5,H 16) 105.57 0.000041 0.05 105.63
47. A(C 4,C 5,C 6) 112.84 -0.000012 -0.09 112.75
48. A(C 6,C 5,C 8) 114.87 -0.000050 -0.05 114.82
49. A(C 7,C 6,H 17) 118.52 0.000268 -0.02 118.50
50. A(C 5,C 6,H 17) 114.10 -0.000306 0.08 114.18
51. A(C 5,C 6,C 7) 127.37 0.000039 -0.05 127.32
52. A(C 6,C 7,H 19) 122.40 -0.000117 -0.01 122.39
53. A(C 6,C 7,H 18) 120.84 -0.000117 0.03 120.87
54. A(H 18,C 7,H 19) 116.76 0.000233 -0.02 116.74
55. A(C 5,C 8,C 9) 114.00 -0.000097 0.00 114.01
56. A(H 20,C 8,H 21) 106.28 0.000137 0.03 106.31
57. A(C 9,C 8,H 21) 109.13 -0.000315 0.06 109.19
58. A(C 5,C 8,H 21) 108.20 0.000306 -0.20 108.01
59. A(C 9,C 8,H 20) 110.57 -0.000040 0.03 110.60
60. A(C 5,C 8,H 20) 108.35 0.000035 0.07 108.42
61. A(C 2,C 9,C 8) 113.66 0.000140 0.10 113.76
62. A(H 22,C 9,H 23) 106.33 -0.000106 0.01 106.34
63. A(C 8,C 9,H 23) 110.31 -0.000290 0.16 110.47
64. A(C 2,C 9,H 23) 109.33 0.000197 -0.17 109.16
65. A(C 8,C 9,H 22) 109.63 -0.000036 -0.07 109.56
66. A(C 2,C 9,H 22) 107.28 0.000089 -0.04 107.23
67. D(H 12,C 1,C 0,H 10) -0.21 -0.000001 0.04 -0.17
68. D(C 2,C 1,C 0,H 11) 0.22 0.000076 -0.28 -0.06
69. D(C 2,C 1,C 0,H 10) -179.97 0.000051 -0.21 -180.18
70. D(H 12,C 1,C 0,H 11) 179.99 0.000024 -0.03 179.96
71. D(C 3,C 2,C 1,C 0) 126.59 -0.000115 1.42 128.01
72. D(C 9,C 2,C 1,C 0) 1.09 -0.000127 1.30 2.38
73. D(H 13,C 2,C 1,C 0) -117.07 -0.000016 1.29 -115.78
74. D(C 9,C 2,C 1,H 12) -178.69 -0.000077 1.06 -177.63
75. D(C 3,C 2,C 1,H 12) -53.18 -0.000066 1.18 -52.00
76. D(H 14,C 3,C 2,C 9) 132.13 0.000068 0.31 132.44
77. D(H 14,C 3,C 2,C 1) 3.40 0.000040 0.32 3.72
78. D(C 4,C 3,C 2,C 1) -175.24 0.000007 0.11 -175.13
79. D(C 4,C 3,C 2,C 9) -46.51 0.000035 0.10 -46.41
80. D(C 4,C 3,C 2,H 13) 68.53 -0.000146 0.31 68.85
81. D(C 5,C 4,C 3,C 2) -1.67 0.000039 0.18 -1.48
82. D(H 15,C 4,C 3,H 14) 0.28 0.000010 -0.06 0.22
83. D(H 15,C 4,C 3,C 2) 178.89 0.000038 0.16 179.04
84. D(C 5,C 4,C 3,H 14) 179.72 0.000010 -0.03 179.69
85. D(C 8,C 5,C 4,H 15) -134.99 -0.000084 0.05 -134.94
86. D(C 8,C 5,C 4,C 3) 45.55 -0.000086 0.02 45.57
87. D(C 6,C 5,C 4,H 15) -4.48 -0.000039 -0.14 -4.62
88. D(H 16,C 5,C 4,C 3) -68.87 0.000171 -0.24 -69.11
89. D(C 6,C 5,C 4,C 3) 176.07 -0.000041 -0.17 175.89
90. D(H 17,C 6,C 5,C 8) 176.82 0.000119 -0.80 176.02
91. D(H 17,C 6,C 5,C 4) 48.32 -0.000027 -0.59 47.73
92. D(C 7,C 6,C 5,H 16) 112.67 -0.000125 -0.66 112.01
93. D(C 7,C 6,C 5,C 8) -3.90 0.000160 -0.88 -4.77
94. D(C 7,C 6,C 5,C 4) -132.39 0.000015 -0.67 -133.06
95. D(H 19,C 7,C 6,C 5) 0.47 -0.000038 0.13 0.60
96. D(H 18,C 7,C 6,H 17) -0.08 0.000008 -0.00 -0.08
97. D(H 18,C 7,C 6,C 5) -179.33 -0.000032 0.07 -179.26
98. D(H 19,C 7,C 6,H 17) 179.72 0.000002 0.06 179.78
99. D(H 20,C 8,C 5,H 16) -47.57 0.000117 -0.52 -48.10
100. D(H 20,C 8,C 5,C 6) 68.85 0.000094 -0.46 68.39
101. D(H 20,C 8,C 5,C 4) -161.71 0.000162 -0.67 -162.38
102. D(C 9,C 8,C 5,H 16) 75.99 0.000025 -0.43 75.56
103. D(C 9,C 8,C 5,C 6) -167.59 0.000001 -0.36 -167.95
104. D(C 9,C 8,C 5,C 4) -38.14 0.000070 -0.58 -38.72
105. D(H 22,C 9,C 8,H 21) -8.93 -0.000044 1.04 -7.88
106. D(H 22,C 9,C 8,H 20) -125.48 -0.000001 0.95 -124.53
107. D(H 22,C 9,C 8,C 5) 112.16 0.000054 0.83 113.00
108. D(C 2,C 9,C 8,H 20) 114.48 -0.000182 0.99 115.47
109. D(C 2,C 9,C 8,C 5) -7.87 -0.000127 0.87 -7.00
110. D(H 22,C 9,C 2,H 13) 173.02 0.000004 -0.72 172.30
111. D(H 22,C 9,C 2,C 3) -72.15 -0.000038 -0.60 -72.75
112. D(C 2,C 9,C 8,H 21) -128.96 -0.000225 1.08 -127.88
113. D(H 22,C 9,C 2,C 1) 55.16 -0.000055 -0.57 54.59
114. D(C 8,C 9,C 2,H 13) -65.62 0.000110 -0.78 -66.40
115. D(C 8,C 9,C 2,C 3) 49.21 0.000068 -0.65 48.55
116. D(C 8,C 9,C 2,C 1) 176.52 0.000050 -0.63 175.90
----------------------------------------------------------------------------
Geometry step timings:
Preparation and reading OPT file: 0.000 s ( 0.724 %)
Internal coordinates : 0.000 s ( 0.965 %)
B/P matrices and projection : 0.002 s (42.290 %)
Hessian update/contruction : 0.000 s ( 5.045 %)
Making the step : 0.001 s (15.003 %)
Converting the step to Cartesian: 0.000 s ( 1.448 %)
Storing new data : 0.000 s ( 0.417 %)
Checking convergence : 0.000 s ( 0.461 %)
Final printing : 0.002 s (33.648 %)
Total time : 0.005 s
Time for energy+gradient : 5.080 s
Time for complete geometry iter : 5.782 s
*************************************************************
* GEOMETRY OPTIMIZATION CYCLE 8 *
*************************************************************
---------------------------------
CARTESIAN COORDINATES (ANGSTROEM)
---------------------------------
C -3.701398 0.694305 0.045492
C -2.781585 0.175985 -0.785885
C -1.285753 0.163429 -0.595448
C -0.693959 -1.222448 -0.752418
C 0.620001 -1.396619 -0.509995
C 1.456761 -0.195709 -0.124304
C 2.881082 -0.560633 0.210612
C 3.597556 -0.155739 1.272989
C 0.735219 0.658374 0.947470
C -0.793933 0.775429 0.734903
H -4.774026 0.648989 -0.198249
H -3.428594 1.182811 0.993871
H -3.123859 -0.301812 -1.722813
H -0.858966 0.788949 -1.422603
H -1.345715 -2.062959 -1.041326
H 1.097142 -2.386498 -0.594254
H 1.514559 0.440678 -1.045913
H 3.363539 -1.227676 -0.528157
H 4.640811 -0.480427 1.407659
H 3.182511 0.510775 2.045079
H 1.204393 1.663309 0.968885
H 0.931517 0.201782 1.939020
H -1.324407 0.249042 1.554859
H -1.112898 1.836659 0.787490
----------------------------
CARTESIAN COORDINATES (A.U.)
----------------------------
NO LB ZA FRAG MASS X Y Z
0 C 6.0000 0 12.011 -6.994629 1.312047 0.085967
1 C 6.0000 0 12.011 -5.256435 0.332563 -1.485107
2 C 6.0000 0 12.011 -2.429720 0.308836 -1.125234
3 C 6.0000 0 12.011 -1.311392 -2.310091 -1.421863
4 C 6.0000 0 12.011 1.171631 -2.639228 -0.963752
5 C 6.0000 0 12.011 2.752880 -0.369836 -0.234901
6 C 6.0000 0 12.011 5.444456 -1.059443 0.397999
7 C 6.0000 0 12.011 6.798396 -0.294305 2.405600
8 C 6.0000 0 12.011 1.389362 1.244147 1.790458
9 C 6.0000 0 12.011 -1.500315 1.465348 1.388766
10 H 1.0000 0 1.008 -9.021601 1.226411 -0.374637
11 H 1.0000 0 1.008 -6.479103 2.235190 1.878144
12 H 1.0000 0 1.008 -5.903238 -0.570341 -3.255644
13 H 1.0000 0 1.008 -1.623210 1.490898 -2.688329
14 H 1.0000 0 1.008 -2.543033 -3.898427 -1.967820
15 H 1.0000 0 1.008 2.073297 -4.509829 -1.122978
16 H 1.0000 0 1.008 2.862102 0.832761 -1.976490
17 H 1.0000 0 1.008 6.356168 -2.319971 -0.998072
18 H 1.0000 0 1.008 8.769862 -0.907875 2.660090
19 H 1.0000 0 1.008 6.014075 0.965225 3.864640
20 H 1.0000 0 1.008 2.275974 3.143199 1.830927
21 H 1.0000 0 1.008 1.760312 0.381312 3.664217
22 H 1.0000 0 1.008 -2.502767 0.470620 2.938258
23 H 1.0000 0 1.008 -2.103073 3.470782 1.488140
--------------------------------
INTERNAL COORDINATES (ANGSTROEM)
--------------------------------
C 0 0 0 0.000000000000 0.00000000 0.00000000
C 1 0 0 1.343837710110 0.00000000 0.00000000
C 2 1 0 1.507958710229 127.16020107 0.00000000
C 3 2 1 1.515094914971 112.45700492 128.00699757
C 4 3 2 1.347439685923 118.71742736 184.87182667
C 5 4 3 1.513641972474 118.84003888 358.51802798
C 6 5 4 1.507988383899 112.75162359 175.89472711
C 7 6 5 1.343844378511 127.31790831 226.93751158
C 6 5 4 1.548799440654 110.87336698 45.57206587
C 3 2 1 1.544754093238 114.91552730 2.38409431
H 1 2 3 1.100905551297 120.93315335 179.81982617
H 1 2 3 1.101128224009 122.30150246 359.94306413
H 2 1 3 1.106017116640 118.61233983 180.01314214
H 3 2 1 1.121431084001 106.24349922 244.22572949
H 4 3 2 1.102140272947 119.58742462 3.72281689
H 5 4 3 1.102099891779 121.63627541 179.04232005
H 6 5 4 1.121468872701 105.62305492 290.89285992
H 7 6 5 1.106115262057 114.17789130 47.72627736
H 8 7 6 1.100881170073 120.86985234 180.73963688
H 8 7 6 1.101193424232 122.39154888 0.60075932
H 9 6 5 1.109269253606 108.41492434 197.61671727
H 9 6 5 1.109135681424 108.00960473 82.81512188
H 10 3 2 1.109421138626 107.23510222 54.59453014
H 10 3 2 1.109375075802 109.16373443 299.77957108
---------------------------
INTERNAL COORDINATES (A.U.)
---------------------------
C 0 0 0 0.000000000000 0.00000000 0.00000000
C 1 0 0 2.539485240543 0.00000000 0.00000000
C 2 1 0 2.849628983593 127.16020107 0.00000000
C 3 2 1 2.863114456193 112.45700492 128.00699757
C 4 3 2 2.546291988371 118.71742736 184.87182667
C 5 4 3 2.860368792785 118.84003888 358.51802798
C 6 5 4 2.849685058704 112.75162359 175.89472711
C 7 6 5 2.539497841995 127.31790831 226.93751158
C 6 5 4 2.926806779207 110.87336698 45.57206587
C 3 2 1 2.919162180474 114.91552730 2.38409431
H 1 2 3 2.080409991266 120.93315335 179.81982617
H 1 2 3 2.080830781709 122.30150246 359.94306413
H 2 1 3 2.090069449878 118.61233983 180.01314214
H 3 2 1 2.119197626828 106.24349922 244.22572949
H 4 3 2 2.082743277036 119.58742462 3.72281689
H 5 4 3 2.082666967687 121.63627541 179.04232005
H 6 5 4 2.119269037123 105.62305492 290.89285992
H 7 6 5 2.090254917837 114.17789130 47.72627736
H 8 7 6 2.080363917429 120.86985234 180.73963688
H 8 7 6 2.080953992273 122.39154888 0.60075932
H 9 6 5 2.096215098094 108.41492434 197.61671727
H 9 6 5 2.095962683252 108.00960473 82.81512188
H 10 3 2 2.096502119185 107.23510222 54.59453014
H 10 3 2 2.096415073064 109.16373443 299.77957108
************************************************************
* 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 ... 4734
Total number of primitive shell pairs ... 18317
Primitive shell pairs kept ... 11874
la=0 lb=0: 1566 shell pairs
la=1 lb=0: 1781 shell pairs
la=1 lb=1: 530 shell pairs
la=2 lb=0: 516 shell pairs
la=2 lb=1: 294 shell pairs
la=2 lb=2: 47 shell pairs
Checking whether 4 symmetric matrices of dimension 210 fit in memory
:Max Core in MB = 4096.00
MB in use = 9.67
MB left = 4086.33
MB needed = 0.68
Data fit in memory = YES
Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.0 sec)
Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 498.635656393070 Eh
Diagonalization of the overlap matrix:
Smallest eigenvalue ... 5.334e-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 ... 104613
Total number of batches ... 1649
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 0.5 seconds
Maximum memory used throughout the entire STARTUP-calculation: 27.6 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: 12.6 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 -388.6059025961349107 0.00e+00 2.06e-04 1.66e-03 6.95e-03 0.700 0.2
2 -388.6059831412372887 -8.05e-05 1.96e-04 1.62e-03 5.49e-03 0.700 0.1
***Turning on AO-DIIS***
3 -388.6060469885308066 -6.38e-05 1.55e-04 1.29e-03 4.06e-03 0.700 0.1
*** Initializing SOSCF ***
---------------------------------------S-O-S-C-F--------------------------------------
Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec)
--------------------------------------------------------------------------------------
4 -388.6060926983717536 -4.57e-05 3.84e-04 3.19e-03 2.92e-03 0.2
*** Restarting incremental Fock matrix formation ***
5 -388.6061998768146850 -1.07e-04 2.43e-05 1.47e-04 5.41e-05 0.2
6 -388.6062000036763493 -1.27e-07 6.96e-06 5.02e-05 1.04e-05 0.1
7 -388.6061999910181157 1.27e-08 4.56e-06 3.98e-05 2.78e-05 0.1
8 -388.6062000027067143 -1.17e-08 4.03e-06 2.56e-05 7.04e-06 0.1
9 -388.6062000032877677 -5.81e-10 2.44e-06 1.80e-05 8.51e-06 0.1
**** Energy Check signals convergence ****
*****************************************************
* SUCCESS *
* SCF CONVERGED AFTER 9 CYCLES *
*****************************************************
**** ENERGY FILE WAS UPDATED (orca.en.tmp) ****
----------------
TOTAL SCF ENERGY
----------------
Total Energy : -388.60620000653796 Eh -10574.51230 eV
Components:
Nuclear Repulsion : 498.63565639307024 Eh 13568.56602 eV
Electronic Energy : -887.24185639960820 Eh -24143.07832 eV
One Electron Energy: -1511.39602177953020 Eh -41127.17662 eV
Two Electron Energy: 624.15416537992201 Eh 16984.09829 eV
Virial components:
Potential Energy : -772.49243198700185 Eh -21020.58774 eV
Kinetic Energy : 383.88623198046389 Eh 10446.07544 eV
Virial Ratio : 2.01229522611875
DFT components:
N(Alpha) : 37.000042393501 electrons
N(Beta) : 37.000042393501 electrons
N(Total) : 74.000084787002 electrons
E(X) : -56.311725272333 Eh
E(C) : -2.428504669263 Eh
E(XC) : -58.740229941596 Eh
---------------
SCF CONVERGENCE
---------------
Last Energy change ... 5.8105e-10 Tolerance : 1.0000e-08
Last MAX-Density change ... 1.8048e-05 Tolerance : 1.0000e-07
Last RMS-Density change ... 2.4353e-06 Tolerance : 5.0000e-09
Last DIIS Error ... 2.9194e-03 Tolerance : 5.0000e-07
Last Orbital Gradient ... 8.5058e-06 Tolerance : 1.0000e-05
Last Orbital Rotation ... 1.3247e-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: 13.7 MB
-------------------------------------------------------------------------------
DFT DISPERSION CORRECTION
DFTD4 V3.4.0
-------------------------------------------------------------------------------
------------------------- ----------------
Dispersion correction -0.024389775
------------------------- ----------------
------------------------- --------------------
FINAL SINGLE POINT ENERGY -388.630589781486
------------------------- --------------------
************************************************************
* 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 : -0.000505758 0.000137565 0.000054133
2 C : -0.000437648 0.000045556 -0.000187319
3 C : -0.000188380 0.000049307 -0.000164203
4 C : -0.000108099 -0.000390594 -0.000259179
5 C : 0.000090431 -0.000421471 -0.000223090
6 C : 0.000238260 -0.000007632 -0.000093351
7 C : 0.000471512 -0.000080018 -0.000024275
8 C : 0.000476833 0.000021553 0.000217457
9 C : 0.000101754 0.000270231 0.000274428
10 C : -0.000126426 0.000272020 0.000253625
11 H : -0.000089517 0.000012964 0.000004817
12 H : -0.000128266 0.000032771 0.000025711
13 H : -0.000103920 0.000000751 -0.000059456
14 H : -0.000054262 0.000036442 -0.000087987
15 H : -0.000029379 -0.000142071 -0.000058134
16 H : 0.000012354 -0.000148167 -0.000047744
17 H : 0.000087113 0.000015032 -0.000065124
18 H : 0.000113053 -0.000031646 -0.000017712
19 H : 0.000082733 -0.000007490 0.000034113
20 H : 0.000117049 0.000005312 0.000065213
21 H : 0.000019786 0.000131259 0.000063055
22 H : 0.000010447 0.000040873 0.000116201
23 H : -0.000036584 0.000033992 0.000110934
24 H : -0.000013087 0.000123460 0.000067886
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 ... 0.0014651474
RMS gradient ... 0.0001726693
MAX gradient ... 0.0005057579
------------------
CARTESIAN GRADIENT
------------------
1 C : -0.000044327 0.000089160 0.000235777
2 C : -0.000178127 -0.000030536 -0.000019063
3 C : 0.000145125 0.000482189 0.000237110
4 C : -0.000287796 -0.000169808 0.000203983
5 C : 0.000286615 -0.000063290 -0.000005687
6 C : -0.000302911 -0.000237415 0.000247508
7 C : 0.000021607 -0.000074212 0.000192971
8 C : 0.000045392 0.000150359 0.000152870
9 C : 0.000223349 0.000057727 -0.000163324
10 C : 0.000331807 -0.000677691 -0.000344891
11 H : 0.000021884 -0.000065022 -0.000087255
12 H : 0.000153474 -0.000055970 -0.000115308
13 H : 0.000185068 0.000030423 0.000009588
14 H : 0.000003017 0.000039686 -0.000029218
15 H : -0.000021692 0.000143902 -0.000068470
16 H : 0.000070392 0.000213306 -0.000056791
17 H : 0.000016079 0.000174736 0.000017733
18 H : -0.000171284 0.000026687 -0.000049287
19 H : -0.000016305 -0.000075088 -0.000105143
20 H : -0.000124007 -0.000043593 -0.000135258
21 H : -0.000110541 0.000076764 -0.000254231
22 H : -0.000187047 0.000011722 0.000078562
23 H : 0.000036217 -0.000022246 0.000086523
24 H : -0.000095987 0.000018208 -0.000028697
Difference to translation invariance:
: -0.0000000000 -0.0000000000 0.0000000000
Difference to rotation invariance:
: 0.0002869027 -0.0000439496 0.0000360544
Norm of the Cartesian gradient ... 0.0014649175
RMS gradient ... 0.0001726422
MAX gradient ... 0.0006776907
-------
TIMINGS
-------
Total SCF gradient time .... 0.802 sec
Densities .... 0.000 sec ( 0.1%)
One electron gradient .... 0.037 sec ( 4.6%)
RI-J Coulomb gradient .... 0.218 sec ( 27.2%)
XC gradient .... 0.513 sec ( 63.9%)
Maximum memory used throughout the entire SCFGRAD-calculation: 32.3 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 .... -388.630589781 Eh
Current gradient norm .... 0.001464917 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 .... 0.998041808
Lowest eigenvalues of augmented Hessian:
-0.000019793 0.002558773 0.014712740 0.015569421 0.017510258
Length of the computed step .... 0.062673105
The final length of the internal step .... 0.062673105
Converting the step to Cartesian space:
Initial RMS(Int)= 0.0058190517
Transforming coordinates:
Iter 0: RMS(Cart)= 0.0111809918 RMS(Int)= 0.0058183634
done
Storing new coordinates .... done
The predicted energy change is .... -0.000009935
Previously predicted energy change .... -0.000017970
Actually observed energy change .... -0.000024555
Ratio of predicted to observed change .... 1.366452768
New trust radius .... 0.675000000
.--------------------.
----------------------|Geometry convergence|-------------------------
Item value Tolerance Converged
---------------------------------------------------------------------
Energy change -0.0000245547 0.0000050000 NO
RMS gradient 0.0001217417 0.0001000000 NO
MAX gradient 0.0005410117 0.0003000000 NO
RMS step 0.0058190517 0.0020000000 NO
MAX step 0.0172894082 0.0040000000 NO
-------------------------------------------------------------------------
........................................................
Max(Bonds) 0.0008 Max(Angles) 0.18
Max(Dihed) 0.99 Max(Improp) 0.00
---------------------------------------------------------------------
The optimization has not yet converged - more geometry cycles are needed
---------------------------------------------------------------------------
Redundant Internal Coordinates
(Angstroem and degrees)
Definition Value dE/dq Step New-Value
----------------------------------------------------------------------------
1. B(C 1,C 0) 1.3438 -0.000082 0.0001 1.3439
2. B(C 2,C 1) 1.5080 -0.000140 0.0005 1.5085
3. B(C 3,C 2) 1.5151 -0.000040 0.0001 1.5152
4. B(C 4,C 3) 1.3474 0.000145 -0.0001 1.3473
5. B(C 5,C 4) 1.5136 -0.000226 0.0003 1.5139
6. B(C 6,C 5) 1.5080 -0.000215 0.0005 1.5085
7. B(C 7,C 6) 1.3438 -0.000110 0.0001 1.3440
8. B(C 8,C 5) 1.5488 -0.000373 -0.0001 1.5487
9. B(C 9,C 8) 1.5483 -0.000419 0.0004 1.5487
10. B(C 9,C 2) 1.5448 -0.000541 0.0008 1.5455
11. B(H 10,C 0) 1.1009 0.000000 -0.0000 1.1009
12. B(H 11,C 0) 1.1011 -0.000086 0.0001 1.1013
13. B(H 12,C 1) 1.1060 -0.000078 0.0001 1.1061
14. B(H 13,C 2) 1.1214 0.000044 -0.0001 1.1214
15. B(H 14,C 3) 1.1021 -0.000078 0.0001 1.1022
16. B(H 15,C 4) 1.1021 -0.000155 0.0002 1.1023
17. B(H 16,C 5) 1.1215 0.000084 -0.0001 1.1213
18. B(H 17,C 6) 1.1061 -0.000058 0.0001 1.1062
19. B(H 18,C 7) 1.1009 -0.000006 0.0000 1.1009
20. B(H 19,C 7) 1.1012 -0.000074 0.0001 1.1013
21. B(H 20,C 8) 1.1093 0.000020 -0.0000 1.1092
22. B(H 21,C 8) 1.1091 0.000029 -0.0000 1.1091
23. B(H 22,C 9) 1.1094 0.000054 -0.0001 1.1093
24. B(H 23,C 9) 1.1094 0.000046 -0.0001 1.1093
25. A(C 1,C 0,H 10) 120.93 -0.000027 0.02 120.96
26. A(H 10,C 0,H 11) 116.77 0.000201 -0.06 116.71
27. A(C 1,C 0,H 11) 122.30 -0.000174 0.03 122.34
28. A(C 0,C 1,H 12) 118.61 0.000257 -0.06 118.55
29. A(C 2,C 1,H 12) 114.23 -0.000091 0.04 114.26
30. A(C 0,C 1,C 2) 127.16 -0.000165 0.02 127.18
31. A(C 9,C 2,H 13) 107.04 -0.000008 0.06 107.10
32. A(C 3,C 2,C 9) 109.10 0.000005 0.12 109.22
33. A(C 1,C 2,H 13) 106.24 -0.000003 -0.09 106.15
34. A(C 3,C 2,H 13) 106.57 0.000074 -0.04 106.53
35. A(C 1,C 2,C 9) 114.92 0.000029 -0.05 114.87
36. A(C 1,C 2,C 3) 112.46 -0.000089 0.01 112.46
37. A(C 4,C 3,H 14) 121.68 0.000180 -0.05 121.63
38. A(C 2,C 3,C 4) 118.72 -0.000137 0.00 118.72
39. A(C 2,C 3,H 14) 119.59 -0.000043 0.05 119.64
40. A(C 5,C 4,H 15) 119.52 -0.000081 0.05 119.57
41. A(C 3,C 4,H 15) 121.64 0.000195 -0.04 121.60
42. A(C 3,C 4,C 5) 118.84 -0.000114 -0.01 118.83
43. A(C 4,C 5,C 8) 110.87 0.000181 -0.13 110.75
44. A(C 8,C 5,H 16) 106.25 -0.000132 0.18 106.43
45. A(C 6,C 5,H 16) 105.73 0.000079 -0.02 105.71
46. A(C 4,C 5,H 16) 105.62 0.000026 0.03 105.66
47. A(C 4,C 5,C 6) 112.75 -0.000113 -0.02 112.73
48. A(C 6,C 5,C 8) 114.82 -0.000044 -0.02 114.80
49. A(C 7,C 6,H 17) 118.50 0.000204 -0.05 118.45
50. A(C 5,C 6,H 17) 114.18 -0.000151 0.08 114.26
51. A(C 5,C 6,C 7) 127.32 -0.000053 -0.03 127.29
52. A(C 6,C 7,H 19) 122.39 -0.000152 0.03 122.42
53. A(C 6,C 7,H 18) 120.87 -0.000058 0.03 120.90
54. A(H 18,C 7,H 19) 116.74 0.000210 -0.06 116.68
55. A(C 5,C 8,C 9) 114.00 -0.000121 0.02 114.02
56. A(H 20,C 8,H 21) 106.31 0.000164 -0.03 106.28
57. A(C 9,C 8,H 21) 109.19 -0.000227 0.08 109.26
58. A(C 5,C 8,H 21) 108.01 0.000179 -0.16 107.85
59. A(C 9,C 8,H 20) 110.60 -0.000008 0.04 110.64
60. A(C 5,C 8,H 20) 108.41 0.000040 0.05 108.46
61. A(C 2,C 9,C 8) 113.75 0.000180 0.02 113.77
62. A(H 22,C 9,H 23) 106.34 -0.000083 0.05 106.39
63. A(C 8,C 9,H 23) 110.47 0.000062 0.09 110.56
64. A(C 2,C 9,H 23) 109.16 -0.000147 -0.06 109.10
65. A(C 8,C 9,H 22) 109.57 -0.000088 -0.03 109.54
66. A(C 2,C 9,H 22) 107.24 0.000058 -0.07 107.17
67. D(H 12,C 1,C 0,H 10) -0.17 0.000010 0.01 -0.16
68. D(C 2,C 1,C 0,H 11) -0.06 0.000020 -0.19 -0.25
69. D(C 2,C 1,C 0,H 10) 179.82 0.000014 -0.14 179.68
70. D(H 12,C 1,C 0,H 11) 179.96 0.000017 -0.04 179.92
71. D(C 3,C 2,C 1,C 0) 128.01 -0.000041 0.92 128.93
72. D(C 9,C 2,C 1,C 0) 2.38 0.000004 0.80 3.18
73. D(H 13,C 2,C 1,C 0) -115.77 -0.000001 0.82 -114.95
74. D(C 9,C 2,C 1,H 12) -177.63 0.000008 0.66 -176.97
75. D(C 3,C 2,C 1,H 12) -52.01 -0.000037 0.78 -51.23
76. D(H 14,C 3,C 2,C 9) 132.45 0.000067 0.03 132.48
77. D(H 14,C 3,C 2,C 1) 3.72 0.000093 0.01 3.73
78. D(C 4,C 3,C 2,C 1) -175.13 0.000033 -0.02 -175.15
79. D(C 4,C 3,C 2,C 9) -46.40 0.000008 0.01 -46.40
80. D(C 4,C 3,C 2,H 13) 68.85 0.000040 0.11 68.96
81. D(C 5,C 4,C 3,C 2) -1.48 0.000063 0.15 -1.33
82. D(H 15,C 4,C 3,H 14) 0.22 0.000010 -0.04 0.17
83. D(H 15,C 4,C 3,C 2) 179.04 0.000068 -0.02 179.02
84. D(C 5,C 4,C 3,H 14) 179.69 0.000005 0.12 179.82
85. D(C 8,C 5,C 4,H 15) -134.94 -0.000050 0.29 -134.65
86. D(C 8,C 5,C 4,C 3) 45.57 -0.000047 0.12 45.70
87. D(C 6,C 5,C 4,H 15) -4.62 -0.000050 0.14 -4.48
88. D(H 16,C 5,C 4,C 3) -69.11 0.000006 -0.04 -69.15
89. D(C 6,C 5,C 4,C 3) 175.89 -0.000046 -0.03 175.87
90. D(H 17,C 6,C 5,C 8) 176.02 0.000043 -0.40 175.62
91. D(H 17,C 6,C 5,C 4) 47.73 -0.000071 -0.18 47.54
92. D(C 7,C 6,C 5,H 16) 112.01 -0.000085 -0.22 111.79
93. D(C 7,C 6,C 5,C 8) -4.77 0.000049 -0.42 -5.19
94. D(C 7,C 6,C 5,C 4) -133.06 -0.000065 -0.20 -133.27
95. D(H 19,C 7,C 6,C 5) 0.60 -0.000004 0.07 0.67
96. D(H 18,C 7,C 6,H 17) -0.08 -0.000006 0.02 -0.06
97. D(H 18,C 7,C 6,C 5) -179.26 -0.000010 0.04 -179.22
98. D(H 19,C 7,C 6,H 17) 179.78 0.000001 0.05 179.83
99. D(H 20,C 8,C 5,H 16) -48.09 0.000114 -0.67 -48.77
100. D(H 20,C 8,C 5,C 6) 68.39 0.000100 -0.59 67.80
101. D(H 20,C 8,C 5,C 4) -162.38 0.000068 -0.74 -163.13
102. D(C 9,C 8,C 5,H 16) 75.56 0.000049 -0.57 74.99
103. D(C 9,C 8,C 5,C 6) -167.95 0.000035 -0.49 -168.44
104. D(C 9,C 8,C 5,C 4) -38.72 0.000002 -0.65 -39.37
105. D(H 22,C 9,C 8,H 21) -7.89 0.000023 0.90 -6.99
106. D(H 22,C 9,C 8,H 20) -124.53 -0.000036 0.87 -123.66
107. D(H 22,C 9,C 8,C 5) 113.00 0.000007 0.76 113.76
108. D(C 2,C 9,C 8,H 20) 115.47 -0.000167 0.96 116.43
109. D(C 2,C 9,C 8,C 5) -7.00 -0.000124 0.86 -6.14
110. D(H 22,C 9,C 2,H 13) 172.30 0.000002 -0.55 171.76
111. D(H 22,C 9,C 2,C 3) -72.75 0.000086 -0.50 -73.25
112. D(C 2,C 9,C 8,H 21) -127.88 -0.000108 0.99 -126.89
113. D(H 22,C 9,C 2,C 1) 54.59 -0.000006 -0.44 54.16
114. D(C 8,C 9,C 2,H 13) -66.39 0.000045 -0.62 -67.01
115. D(C 8,C 9,C 2,C 3) 48.55 0.000130 -0.57 47.99
116. D(C 8,C 9,C 2,C 1) 175.90 0.000037 -0.51 175.39
----------------------------------------------------------------------------
Geometry step timings:
Preparation and reading OPT file: 0.000 s ( 1.023 %)
Internal coordinates : 0.000 s ( 1.236 %)
B/P matrices and projection : 0.001 s (40.835 %)
Hessian update/contruction : 0.000 s (10.827 %)
Making the step : 0.001 s (30.264 %)
Converting the step to Cartesian: 0.000 s ( 2.899 %)
Storing new data : 0.000 s ( 0.938 %)
Checking convergence : 0.000 s ( 1.066 %)
Final printing : 0.000 s (10.912 %)
Total time : 0.002 s
Time for energy+gradient : 5.341 s
Time for complete geometry iter : 5.981 s
*************************************************************
* GEOMETRY OPTIMIZATION CYCLE 9 *
*************************************************************
---------------------------------
CARTESIAN COORDINATES (ANGSTROEM)
---------------------------------
C -3.701915 0.702397 0.041558
C -2.783087 0.171162 -0.782859
C -1.286475 0.160881 -0.594319
C -0.692526 -1.223972 -0.752888
C 0.621996 -1.396162 -0.512629
C 1.456774 -0.194401 -0.124176
C 2.882520 -0.558014 0.208502
C 3.600066 -0.151606 1.269732
C 0.733526 0.650914 0.953285
C -0.794697 0.775938 0.735488
H -4.774755 0.655845 -0.201013
H -3.428757 1.202807 0.983765
H -3.127434 -0.318444 -1.713027
H -0.863405 0.786446 -1.423241
H -1.342550 -2.066044 -1.041567
H 1.099975 -2.385766 -0.598042
H 1.513099 0.444884 -1.043705
H 3.365674 -1.224678 -0.530232
H 4.644145 -0.474125 1.403322
H 3.185345 0.514060 2.042905
H 1.206706 1.653517 0.989204
H 0.925364 0.181084 1.939473
H -1.330282 0.254631 1.555223
H -1.109308 1.838644 0.782207
----------------------------
CARTESIAN COORDINATES (A.U.)
----------------------------
NO LB ZA FRAG MASS X Y Z
0 C 6.0000 0 12.011 -6.995606 1.327339 0.078533
1 C 6.0000 0 12.011 -5.259272 0.323449 -1.479388
2 C 6.0000 0 12.011 -2.431086 0.304020 -1.123101
3 C 6.0000 0 12.011 -1.308684 -2.312971 -1.422753
4 C 6.0000 0 12.011 1.175403 -2.638364 -0.968729
5 C 6.0000 0 12.011 2.752904 -0.367365 -0.234659
6 C 6.0000 0 12.011 5.447174 -1.054494 0.394011
7 C 6.0000 0 12.011 6.803138 -0.286495 2.399446
8 C 6.0000 0 12.011 1.386163 1.230049 1.801448
9 C 6.0000 0 12.011 -1.501760 1.466311 1.389871
10 H 1.0000 0 1.008 -9.022979 1.239367 -0.379860
11 H 1.0000 0 1.008 -6.479411 2.272976 1.859047
12 H 1.0000 0 1.008 -5.909993 -0.601772 -3.237151
13 H 1.0000 0 1.008 -1.631599 1.486168 -2.689536
14 H 1.0000 0 1.008 -2.537051 -3.904258 -1.968277
15 H 1.0000 0 1.008 2.078651 -4.508444 -1.130136
16 H 1.0000 0 1.008 2.859343 0.840708 -1.972316
17 H 1.0000 0 1.008 6.360202 -2.314306 -1.001994
18 H 1.0000 0 1.008 8.776162 -0.895967 2.651895
19 H 1.0000 0 1.008 6.019430 0.971433 3.860530
20 H 1.0000 0 1.008 2.280345 3.124694 1.869324
21 H 1.0000 0 1.008 1.748684 0.342200 3.665072
22 H 1.0000 0 1.008 -2.513869 0.481182 2.938946
23 H 1.0000 0 1.008 -2.096288 3.474534 1.478157
--------------------------------
INTERNAL COORDINATES (ANGSTROEM)
--------------------------------
C 0 0 0 0.000000000000 0.00000000 0.00000000
C 1 0 0 1.343919629974 0.00000000 0.00000000
C 2 1 0 1.508475434780 127.18122036 0.00000000
C 3 2 1 1.515168526653 112.46183753 128.92419611
C 4 3 2 1.347346723347 118.72447421 184.85625186
C 5 4 3 1.513928233829 118.83388875 358.66985859
C 6 5 4 1.508522750415 112.73005440 175.86940124
C 7 6 5 1.343967583236 127.29027622 226.73227438
C 6 5 4 1.548731461494 110.74903057 45.69746832
C 3 2 1 1.545486828190 114.86817292 3.18558233
H 1 2 3 1.100905347415 120.95631751 179.68004863
H 1 2 3 1.101263409968 122.33546760 359.75521201
H 2 1 3 1.106119733052 118.55404270 180.16177728
H 3 2 1 1.121352998910 106.14827751 245.05058683
H 4 3 2 1.102248912980 119.63597749 3.72966865
H 5 4 3 1.102304045936 121.59891377 179.02307466
H 6 5 4 1.121334077092 105.65499592 290.84929156
H 7 6 5 1.106167169217 114.25540752 47.54239351
H 8 7 6 1.100893103862 120.90235849 180.78183993
H 8 7 6 1.101317697233 122.41692071 0.67060888
H 9 6 5 1.109235550690 108.46093566 196.87246336
H 9 6 5 1.109102058684 107.85556271 82.16310765
H 10 3 2 1.109314571907 107.16835038 54.15850582
H 10 3 2 1.109281947981 109.10204885 299.35466241
---------------------------
INTERNAL COORDINATES (A.U.)
---------------------------
C 0 0 0 0.000000000000 0.00000000 0.00000000
C 1 0 0 2.539640046652 0.00000000 0.00000000
C 2 1 0 2.850605451482 127.18122036 0.00000000
C 3 2 1 2.863253562112 112.46183753 128.92419611
C 4 3 2 2.546116314563 118.72447421 184.85625186
C 5 4 3 2.860909748348 118.83388875 358.66985859
C 6 5 4 2.850694865075 112.73005440 175.86940124
C 7 6 5 2.539730665183 127.29027622 226.73227438
C 6 5 4 2.926678317210 110.74903057 45.69746832
C 3 2 1 2.920546848862 114.86817292 3.18558233
H 1 2 3 2.080409605983 120.95631751 179.68004863
H 1 2 3 2.081086246147 122.33546760 359.75521201
H 2 1 3 2.090263366795 118.55404270 180.16177728
H 3 2 1 2.119050067391 106.14827751 245.05058683
H 4 3 2 2.082948576945 119.63597749 3.72966865
H 5 4 3 2.083052763133 121.59891377 179.02307466
H 6 5 4 2.119014310336 105.65499592 290.84929156
H 7 6 5 2.090353008156 114.25540752 47.54239351
H 8 7 6 2.080386469021 120.90235849 180.78183993
H 8 7 6 2.081188834212 122.41692071 0.67060888
H 9 6 5 2.096151408813 108.46093566 196.87246336
H 9 6 5 2.095899145482 107.85556271 82.16310765
H 10 3 2 2.096300737272 107.16835038 54.15850582
H 10 3 2 2.096239086988 109.10204885 299.35466241
************************************************************
* 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 ... 4735
Total number of primitive shell pairs ... 18317
Primitive shell pairs kept ... 11871
la=0 lb=0: 1566 shell pairs
la=1 lb=0: 1782 shell pairs
la=1 lb=1: 530 shell pairs
la=2 lb=0: 516 shell pairs
la=2 lb=1: 294 shell pairs
la=2 lb=2: 47 shell pairs
Checking whether 4 symmetric matrices of dimension 210 fit in memory
:Max Core in MB = 4096.00
MB in use = 9.67
MB left = 4086.33
MB needed = 0.68
Data fit in memory = YES
Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.0 sec)
Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 498.539489400972 Eh
Diagonalization of the overlap matrix:
Smallest eigenvalue ... 5.338e-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 ... 104614
Total number of batches ... 1651
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: 27.6 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: 12.6 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 -388.6060662558455761 0.00e+00 1.54e-04 1.16e-03 4.83e-03 0.700 0.1
2 -388.6061084263817520 -4.22e-05 1.45e-04 1.13e-03 3.82e-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 -388.6061416570736355 -3.32e-05 3.80e-04 3.00e-03 2.82e-03 0.1
*** Restarting incremental Fock matrix formation ***
4 -388.6062207494721861 -7.91e-05 4.43e-05 2.31e-04 7.15e-05 0.1
5 -388.6062209072333644 -1.58e-07 3.22e-05 2.97e-04 1.25e-04 0.1
6 -388.6062209056899519 1.54e-09 2.48e-05 1.49e-04 1.09e-04 0.1
**** Energy Check signals convergence ****
*****************************************************
* SUCCESS *
* SCF CONVERGED AFTER 6 CYCLES *
*****************************************************
**** ENERGY FILE WAS UPDATED (orca.en.tmp) ****
----------------
TOTAL SCF ENERGY
----------------
Total Energy : -388.60622107409176 Eh -10574.51287 eV
Components:
Nuclear Repulsion : 498.53948940097189 Eh 13565.94919 eV
Electronic Energy : -887.14571047506365 Eh -24140.46206 eV
One Electron Energy: -1511.20555550491872 Eh -41121.99377 eV
Two Electron Energy: 624.05984502985507 Eh 16981.53171 eV
Virial components:
Potential Energy : -772.48803639279220 Eh -21020.46813 eV
Kinetic Energy : 383.88181531870043 Eh 10445.95526 eV
Virial Ratio : 2.01230692772323
DFT components:
N(Alpha) : 37.000035711342 electrons
N(Beta) : 37.000035711342 electrons
N(Total) : 74.000071422684 electrons
E(X) : -56.310628631767 Eh
E(C) : -2.428396715961 Eh
E(XC) : -58.739025347728 Eh
---------------
SCF CONVERGENCE
---------------
Last Energy change ... -1.5434e-09 Tolerance : 1.0000e-08
Last MAX-Density change ... 1.4935e-04 Tolerance : 1.0000e-07
Last RMS-Density change ... 2.4793e-05 Tolerance : 5.0000e-09
Last DIIS Error ... 2.8218e-03 Tolerance : 5.0000e-07
Last Orbital Gradient ... 1.0871e-04 Tolerance : 1.0000e-05
Last Orbital Rotation ... 1.7860e-04 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: 13.7 MB
-------------------------------------------------------------------------------
DFT DISPERSION CORRECTION
DFTD4 V3.4.0
-------------------------------------------------------------------------------
------------------------- ----------------
Dispersion correction -0.024382796
------------------------- ----------------
------------------------- --------------------
FINAL SINGLE POINT ENERGY -388.630603869606
------------------------- --------------------
************************************************************
* 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 : -0.000504783 0.000138931 0.000052931
2 C : -0.000437757 0.000044404 -0.000186546
3 C : -0.000188454 0.000048817 -0.000164023
4 C : -0.000108155 -0.000390554 -0.000259467
5 C : 0.000090888 -0.000420635 -0.000223565
6 C : 0.000238078 -0.000007334 -0.000093053
7 C : 0.000471270 -0.000078946 -0.000024803
8 C : 0.000476797 0.000022696 0.000216396
9 C : 0.000101040 0.000267436 0.000276631
10 C : -0.000126315 0.000272213 0.000253786
11 H : -0.000089360 0.000013175 0.000004692
12 H : -0.000127932 0.000033321 0.000025230
13 H : -0.000104005 0.000000158 -0.000058949
14 H : -0.000054305 0.000036271 -0.000088138
15 H : -0.000029415 -0.000141980 -0.000058104
16 H : 0.000012472 -0.000147993 -0.000048072
17 H : 0.000087050 0.000015352 -0.000065155
18 H : 0.000113084 -0.000031382 -0.000017864
19 H : 0.000082808 -0.000007305 0.000033941
20 H : 0.000117004 0.000005636 0.000064903
21 H : 0.000019612 0.000130144 0.000064116
22 H : 0.000010067 0.000039665 0.000116500
23 H : -0.000036681 0.000034252 0.000110934
24 H : -0.000013009 0.000123659 0.000067681
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 ... 0.0014641233
RMS gradient ... 0.0001725486
MAX gradient ... 0.0005047831
------------------
CARTESIAN GRADIENT
------------------
1 C : -0.000100772 0.000128252 0.000065258
2 C : -0.000212827 -0.000123937 -0.000027586
3 C : 0.000472037 0.000643196 0.000209945
4 C : -0.000199789 -0.000221311 0.000100439
5 C : 0.000140430 -0.000023263 -0.000093355
6 C : -0.000476586 0.000192304 0.000240837
7 C : 0.000073228 -0.000218587 0.000045245
8 C : 0.000145424 0.000135392 0.000074591
9 C : 0.000112041 0.000008744 -0.000021792
10 C : 0.000188669 -0.000323433 0.000022379
11 H : 0.000017236 -0.000019298 -0.000032491
12 H : 0.000098423 -0.000042966 -0.000031464
13 H : 0.000068227 -0.000021515 0.000004071
14 H : -0.000118945 -0.000007765 -0.000083605
15 H : 0.000015922 0.000029126 -0.000056242
16 H : 0.000048434 0.000061157 -0.000039419
17 H : 0.000102569 0.000009506 -0.000017246
18 H : -0.000049593 -0.000026407 0.000011259
19 H : -0.000007687 -0.000028937 -0.000046659
20 H : -0.000098820 -0.000014860 -0.000048611
21 H : -0.000036861 0.000012220 -0.000175933
22 H : -0.000080524 -0.000011497 0.000005317
23 H : 0.000067671 -0.000114309 -0.000013238
24 H : -0.000167905 -0.000021812 -0.000091703
Difference to translation invariance:
: 0.0000000000 0.0000000000 -0.0000000000
Difference to rotation invariance:
: 0.0002979467 -0.0000137934 0.0000449024
Norm of the Cartesian gradient ... 0.0012857285
RMS gradient ... 0.0001515246
MAX gradient ... 0.0006431957
-------
TIMINGS
-------
Total SCF gradient time .... 0.791 sec
Densities .... 0.001 sec ( 0.1%)
One electron gradient .... 0.045 sec ( 5.7%)
RI-J Coulomb gradient .... 0.163 sec ( 20.6%)
XC gradient .... 0.548 sec ( 69.4%)
Maximum memory used throughout the entire SCFGRAD-calculation: 32.3 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 .... -388.630603870 Eh
Current gradient norm .... 0.001285728 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 .... 0.998217376
Lowest eigenvalues of augmented Hessian:
-0.000014657 0.002021942 0.010397586 0.015598368 0.018498774
Length of the computed step .... 0.059789665
The final length of the internal step .... 0.059789665
Converting the step to Cartesian space:
Initial RMS(Int)= 0.0055513310
Transforming coordinates:
Iter 0: RMS(Cart)= 0.0100161233 RMS(Int)= 0.5831034742
done
Storing new coordinates .... done
The predicted energy change is .... -0.000007355
Previously predicted energy change .... -0.000009935
Actually observed energy change .... -0.000014088
Ratio of predicted to observed change .... 1.417989305
New trust radius .... 0.675000000
.--------------------.
----------------------|Geometry convergence|-------------------------
Item value Tolerance Converged
---------------------------------------------------------------------
Energy change -0.0000140881 0.0000050000 NO
RMS gradient 0.0000779061 0.0001000000 YES
MAX gradient 0.0003004167 0.0003000000 NO
RMS step 0.0055513310 0.0020000000 NO
MAX step 0.0176230987 0.0040000000 NO
-------------------------------------------------------------------------
........................................................
Max(Bonds) 0.0010 Max(Angles) 0.16
Max(Dihed) 1.01 Max(Improp) 0.00
---------------------------------------------------------------------
The optimization has not yet converged - more geometry cycles are needed
---------------------------------------------------------------------------
Redundant Internal Coordinates
(Angstroem and degrees)
Definition Value dE/dq Step New-Value
----------------------------------------------------------------------------
1. B(C 1,C 0) 1.3439 0.000016 0.0000 1.3440
2. B(C 2,C 1) 1.5085 0.000131 0.0001 1.5086
3. B(C 3,C 2) 1.5152 0.000118 -0.0001 1.5150
4. B(C 4,C 3) 1.3473 0.000054 -0.0001 1.3472
5. B(C 5,C 4) 1.5139 -0.000061 0.0002 1.5141
6. B(C 6,C 5) 1.5085 0.000104 0.0002 1.5087
7. B(C 7,C 6) 1.3440 0.000033 0.0001 1.3440
8. B(C 8,C 5) 1.5487 -0.000224 0.0002 1.5489
9. B(C 9,C 8) 1.5487 -0.000198 0.0006 1.5493
10. B(C 9,C 2) 1.5455 -0.000300 0.0010 1.5465
11. B(H 10,C 0) 1.1009 -0.000009 0.0000 1.1009
12. B(H 11,C 0) 1.1013 -0.000022 0.0001 1.1014
13. B(H 12,C 1) 1.1061 -0.000015 0.0001 1.1062
14. B(H 13,C 2) 1.1214 0.000012 -0.0001 1.1213
15. B(H 14,C 3) 1.1022 -0.000015 0.0001 1.1023
16. B(H 15,C 4) 1.1023 -0.000029 0.0002 1.1025
17. B(H 16,C 5) 1.1213 0.000024 -0.0001 1.1212
18. B(H 17,C 6) 1.1062 -0.000013 0.0001 1.1062
19. B(H 18,C 7) 1.1009 -0.000005 0.0000 1.1009
20. B(H 19,C 7) 1.1013 -0.000005 0.0001 1.1014
21. B(H 20,C 8) 1.1092 -0.000008 0.0000 1.1092
22. B(H 21,C 8) 1.1091 -0.000007 0.0000 1.1091
23. B(H 22,C 9) 1.1093 0.000008 -0.0001 1.1092
24. B(H 23,C 9) 1.1093 0.000025 -0.0001 1.1092
25. A(C 1,C 0,H 10) 120.96 0.000020 0.01 120.97
26. A(H 10,C 0,H 11) 116.71 0.000104 -0.07 116.64
27. A(C 1,C 0,H 11) 122.34 -0.000123 0.05 122.39
28. A(C 0,C 1,H 12) 118.55 0.000122 -0.06 118.49
29. A(C 2,C 1,H 12) 114.26 -0.000020 0.03 114.30
30. A(C 0,C 1,C 2) 127.18 -0.000101 0.03 127.21
31. A(C 9,C 2,H 13) 107.10 0.000104 -0.02 107.07
32. A(C 3,C 2,C 9) 109.21 0.000001 0.10 109.31
33. A(C 1,C 2,H 13) 106.15 -0.000080 -0.05 106.10
34. A(C 3,C 2,H 13) 106.54 0.000056 -0.05 106.48
35. A(C 1,C 2,C 9) 114.87 0.000022 -0.03 114.84
36. A(C 1,C 2,C 3) 112.46 -0.000091 0.04 112.50
37. A(C 4,C 3,H 14) 121.63 0.000064 -0.05 121.58
38. A(C 2,C 3,C 4) 118.72 -0.000113 0.02 118.74
39. A(C 2,C 3,H 14) 119.64 0.000051 0.03 119.67
40. A(C 5,C 4,H 15) 119.57 -0.000030 0.05 119.62
41. A(C 3,C 4,H 15) 121.60 0.000088 -0.03 121.57
42. A(C 3,C 4,C 5) 118.83 -0.000057 -0.02 118.81
43. A(C 4,C 5,C 8) 110.75 0.000121 -0.16 110.59
44. A(C 8,C 5,H 16) 106.43 0.000029 0.12 106.54
45. A(C 6,C 5,H 16) 105.71 -0.000011 0.01 105.72
46. A(C 4,C 5,H 16) 105.65 -0.000016 0.04 105.70
47. A(C 4,C 5,C 6) 112.73 -0.000108 0.02 112.75
48. A(C 6,C 5,C 8) 114.80 -0.000014 -0.00 114.80
49. A(C 7,C 6,H 17) 118.45 0.000074 -0.05 118.40
50. A(C 5,C 6,H 17) 114.26 0.000002 0.06 114.31
51. A(C 5,C 6,C 7) 127.29 -0.000076 -0.01 127.28
52. A(C 6,C 7,H 19) 122.42 -0.000115 0.04 122.46
53. A(C 6,C 7,H 18) 120.90 0.000001 0.03 120.93
54. A(H 18,C 7,H 19) 116.68 0.000114 -0.07 116.61
55. A(C 5,C 8,C 9) 114.02 -0.000076 0.02 114.03
56. A(H 20,C 8,H 21) 106.28 0.000098 -0.05 106.23
57. A(C 9,C 8,H 21) 109.26 -0.000095 0.08 109.34
58. A(C 5,C 8,H 21) 107.86 0.000043 -0.11 107.74
59. A(C 9,C 8,H 20) 110.64 0.000030 0.02 110.66
60. A(C 5,C 8,H 20) 108.46 0.000013 0.04 108.50
61. A(C 2,C 9,C 8) 113.76 0.000095 -0.01 113.75
62. A(H 22,C 9,H 23) 106.39 -0.000046 0.04 106.43
63. A(C 8,C 9,H 23) 110.57 0.000219 0.02 110.58
64. A(C 2,C 9,H 23) 109.10 -0.000230 -0.01 109.10
65. A(C 8,C 9,H 22) 109.55 -0.000062 0.01 109.55
66. A(C 2,C 9,H 22) 107.17 0.000007 -0.05 107.12
67. D(H 12,C 1,C 0,H 10) -0.16 0.000011 -0.01 -0.17
68. D(C 2,C 1,C 0,H 11) -0.24 -0.000021 -0.10 -0.35
69. D(C 2,C 1,C 0,H 10) 179.68 -0.000014 -0.08 179.60
70. D(H 12,C 1,C 0,H 11) 179.92 0.000004 -0.03 179.89
71. D(C 3,C 2,C 1,C 0) 128.92 0.000023 0.52 129.45
72. D(C 9,C 2,C 1,C 0) 3.19 0.000082 0.38 3.56
73. D(H 13,C 2,C 1,C 0) -114.95 -0.000006 0.45 -114.49
74. D(C 9,C 2,C 1,H 12) -176.97 0.000058 0.31 -176.66
75. D(C 3,C 2,C 1,H 12) -51.23 -0.000002 0.46 -50.78
76. D(H 14,C 3,C 2,C 9) 132.48 0.000026 -0.06 132.43
77. D(H 14,C 3,C 2,C 1) 3.73 0.000067 -0.13 3.60
78. D(C 4,C 3,C 2,C 1) -175.14 0.000021 -0.10 -175.24
79. D(C 4,C 3,C 2,C 9) -46.39 -0.000019 -0.03 -46.42
80. D(C 4,C 3,C 2,H 13) 68.96 0.000132 -0.03 68.93
81. D(C 5,C 4,C 3,C 2) -1.33 0.000043 0.16 -1.17
82. D(H 15,C 4,C 3,H 14) 0.17 -0.000001 -0.03 0.15
83. D(H 15,C 4,C 3,C 2) 179.02 0.000046 -0.05 178.97
84. D(C 5,C 4,C 3,H 14) 179.82 -0.000003 0.18 180.00
85. D(C 8,C 5,C 4,H 15) -134.65 -0.000020 0.38 -134.26
86. D(C 8,C 5,C 4,C 3) 45.70 -0.000018 0.18 45.87
87. D(C 6,C 5,C 4,H 15) -4.48 -0.000026 0.26 -4.22
88. D(H 16,C 5,C 4,C 3) -69.15 -0.000101 0.10 -69.05
89. D(C 6,C 5,C 4,C 3) 175.87 -0.000024 0.05 175.92
90. D(H 17,C 6,C 5,C 8) 175.62 -0.000022 -0.07 175.55
91. D(H 17,C 6,C 5,C 4) 47.54 -0.000082 0.15 47.69
92. D(C 7,C 6,C 5,H 16) 111.79 -0.000024 0.11 111.89
93. D(C 7,C 6,C 5,C 8) -5.19 -0.000045 -0.04 -5.23
94. D(C 7,C 6,C 5,C 4) -133.27 -0.000104 0.17 -133.10
95. D(H 19,C 7,C 6,C 5) 0.67 0.000023 0.01 0.68
96. D(H 18,C 7,C 6,H 17) -0.06 -0.000012 0.03 -0.02
97. D(H 18,C 7,C 6,C 5) -179.22 0.000012 0.01 -179.21
98. D(H 19,C 7,C 6,H 17) 179.83 -0.000001 0.04 179.87
99. D(H 20,C 8,C 5,H 16) -48.76 0.000062 -0.78 -49.54
100. D(H 20,C 8,C 5,C 6) 67.80 0.000060 -0.69 67.12
101. D(H 20,C 8,C 5,C 4) -163.13 0.000005 -0.80 -163.93
102. D(C 9,C 8,C 5,H 16) 74.99 0.000058 -0.71 74.28
103. D(C 9,C 8,C 5,C 6) -168.44 0.000055 -0.62 -169.06
104. D(C 9,C 8,C 5,C 4) -39.37 0.000001 -0.74 -40.11
105. D(H 22,C 9,C 8,H 21) -6.99 -0.000005 0.94 -6.05
106. D(H 22,C 9,C 8,H 20) -123.66 -0.000085 0.95 -122.72
107. D(H 22,C 9,C 8,C 5) 113.77 -0.000069 0.86 114.63
108. D(C 2,C 9,C 8,H 20) 116.43 -0.000113 1.01 117.44
109. D(C 2,C 9,C 8,C 5) -6.14 -0.000097 0.93 -5.21
110. D(H 22,C 9,C 2,H 13) 171.76 0.000003 -0.53 171.23
111. D(H 22,C 9,C 2,C 3) -73.25 0.000125 -0.55 -73.80
112. D(C 2,C 9,C 8,H 21) -126.89 -0.000033 1.00 -125.88
113. D(H 22,C 9,C 2,C 1) 54.16 0.000019 -0.44 53.72
114. D(C 8,C 9,C 2,H 13) -67.01 -0.000010 -0.56 -67.57
115. D(C 8,C 9,C 2,C 3) 47.99 0.000111 -0.58 47.41
116. D(C 8,C 9,C 2,C 1) 175.40 0.000006 -0.47 174.92
----------------------------------------------------------------------------
Geometry step timings:
Preparation and reading OPT file: 0.000 s ( 0.339 %)
Internal coordinates : 0.000 s ( 0.439 %)
B/P matrices and projection : 0.001 s (17.249 %)
Hessian update/contruction : 0.000 s ( 4.931 %)
Making the step : 0.001 s (13.995 %)
Converting the step to Cartesian: 0.000 s ( 1.298 %)
Storing new data : 0.000 s ( 0.399 %)
Checking convergence : 0.000 s ( 0.419 %)
Final printing : 0.003 s (60.910 %)
Total time : 0.005 s
Time for energy+gradient : 4.786 s
Time for complete geometry iter : 5.432 s
*************************************************************
* GEOMETRY OPTIMIZATION CYCLE 10 *
*************************************************************
---------------------------------
CARTESIAN COORDINATES (ANGSTROEM)
---------------------------------
C -3.702572 0.707313 0.037849
C -2.783878 0.167778 -0.781383
C -1.287048 0.158488 -0.593414
C -0.691530 -1.225657 -0.751148
C 0.623529 -1.396092 -0.513190
C 1.456725 -0.193117 -0.124369
C 2.884252 -0.553820 0.204623
C 3.601971 -0.149855 1.266737
C 0.732036 0.644313 0.958557
C -0.795230 0.778368 0.735311
H -4.775413 0.660000 -0.204667
H -3.430280 1.215601 0.976234
H -3.129490 -0.329477 -1.707114
H -0.865467 0.782843 -1.423906
H -1.340617 -2.069531 -1.037002
H 1.101753 -2.385852 -0.597517
H 1.509357 0.448780 -1.042136
H 3.369199 -1.215997 -0.537040
H 4.647335 -0.469281 1.397822
H 3.186809 0.510904 2.043996
H 1.209575 1.644256 1.008374
H 0.918951 0.162361 1.939833
H -1.336858 0.264449 1.555630
H -1.103111 1.843222 0.774886
----------------------------
CARTESIAN COORDINATES (A.U.)
----------------------------
NO LB ZA FRAG MASS X Y Z
0 C 6.0000 0 12.011 -6.996846 1.336628 0.071524
1 C 6.0000 0 12.011 -5.260767 0.317055 -1.476600
2 C 6.0000 0 12.011 -2.432169 0.299499 -1.121390
3 C 6.0000 0 12.011 -1.306801 -2.316156 -1.419465
4 C 6.0000 0 12.011 1.178299 -2.638231 -0.969788
5 C 6.0000 0 12.011 2.752811 -0.364937 -0.235024
6 C 6.0000 0 12.011 5.450447 -1.046568 0.386682
7 C 6.0000 0 12.011 6.806738 -0.283185 2.393786
8 C 6.0000 0 12.011 1.383347 1.217575 1.811409
9 C 6.0000 0 12.011 -1.502767 1.470903 1.389536
10 H 1.0000 0 1.008 -9.024223 1.247218 -0.386764
11 H 1.0000 0 1.008 -6.482289 2.297153 1.844815
12 H 1.0000 0 1.008 -5.913879 -0.622620 -3.225977
13 H 1.0000 0 1.008 -1.635495 1.479358 -2.690792
14 H 1.0000 0 1.008 -2.533398 -3.910846 -1.959650
15 H 1.0000 0 1.008 2.082012 -4.508607 -1.129143
16 H 1.0000 0 1.008 2.852271 0.848071 -1.969352
17 H 1.0000 0 1.008 6.366864 -2.297902 -1.014859
18 H 1.0000 0 1.008 8.782190 -0.886813 2.641502
19 H 1.0000 0 1.008 6.022196 0.965468 3.862592
20 H 1.0000 0 1.008 2.285765 3.107193 1.905551
21 H 1.0000 0 1.008 1.736566 0.306818 3.665753
22 H 1.0000 0 1.008 -2.526295 0.499736 2.939714
23 H 1.0000 0 1.008 -2.084579 3.483184 1.464322
--------------------------------
INTERNAL COORDINATES (ANGSTROEM)
--------------------------------
C 0 0 0 0.000000000000 0.00000000 0.00000000
C 1 0 0 1.343963215500 0.00000000 0.00000000
C 2 1 0 1.508614601994 127.21103192 0.00000000
C 3 2 1 1.515051487057 112.49803275 129.44755561
C 4 3 2 1.347238347021 118.74202597 184.75870021
C 5 4 3 1.514115437143 118.81534432 358.82820854
C 6 5 4 1.508700507703 112.75080703 175.92157346
C 7 6 5 1.344021393507 127.28226030 226.90201371
C 6 5 4 1.548931837910 110.58701482 45.87340872
C 3 2 1 1.546494478438 114.84223898 3.56556145
H 1 2 3 1.100927290987 120.97085792 179.60052920
H 1 2 3 1.101392847289 122.38596609 359.65387627
H 2 1 3 1.106203648291 118.49002449 180.23365276
H 3 2 1 1.121279078853 106.10104168 245.50597995
H 4 3 2 1.102337968564 119.66541272 3.60347912
H 5 4 3 1.102467616901 121.56589154 178.96863655
H 6 5 4 1.121203618973 105.69337836 290.94666165
H 7 6 5 1.106217731608 114.31229103 47.68768935
H 8 7 6 1.100909910279 120.92746430 180.78968352
H 8 7 6 1.101404994817 122.45963825 0.68215635
H 9 6 5 1.109238968384 108.50319816 196.06777829
H 9 6 5 1.109106891337 107.74502539 81.45515231
H 10 3 2 1.109232538980 107.12179699 53.72124783
H 10 3 2 1.109175663320 109.09844134 298.89324404
---------------------------
INTERNAL COORDINATES (A.U.)
---------------------------
C 0 0 0 0.000000000000 0.00000000 0.00000000
C 1 0 0 2.539722411358 0.00000000 0.00000000
C 2 1 0 2.850868439403 127.21103192 0.00000000
C 3 2 1 2.863032389328 112.49803275 129.44755561
C 4 3 2 2.545911512987 118.74202597 184.75870021
C 5 4 3 2.861263511342 118.81534432 358.82820854
C 6 5 4 2.851030777667 112.75080703 175.92157346
C 7 6 5 2.539832351859 127.28226030 226.90201371
C 6 5 4 2.927056973761 110.58701482 45.87340872
C 3 2 1 2.922451031869 114.84223898 3.56556145
H 1 2 3 2.080451073325 120.97085792 179.60052920
H 1 2 3 2.081330847236 122.38596609 359.65387627
H 2 1 3 2.090421943614 118.49002449 180.23365276
H 3 2 1 2.118910378727 106.10104168 245.50597995
H 4 3 2 2.083116867609 119.66541272 3.60347912
H 5 4 3 2.083361867460 121.56589154 178.96863655
H 6 5 4 2.118767780221 105.69337836 290.94666165
H 7 6 5 2.090448557228 114.31229103 47.68768935
H 8 7 6 2.080418228547 120.92746430 180.78968352
H 8 7 6 2.081353802737 122.45963825 0.68215635
H 9 6 5 2.096157867318 108.50319816 196.06777829
H 9 6 5 2.095908277872 107.74502539 81.45515231
H 10 3 2 2.096145717506 107.12179699 53.72124783
H 10 3 2 2.096038238086 109.09844134 298.89324404
************************************************************
* 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 ... 4735
Total number of primitive shell pairs ... 18317
Primitive shell pairs kept ... 11868
la=0 lb=0: 1566 shell pairs
la=1 lb=0: 1782 shell pairs
la=1 lb=1: 530 shell pairs
la=2 lb=0: 516 shell pairs
la=2 lb=1: 294 shell pairs
la=2 lb=2: 47 shell pairs
Checking whether 4 symmetric matrices of dimension 210 fit in memory
:Max Core in MB = 4096.00
MB in use = 9.67
MB left = 4086.33
MB needed = 0.68
Data fit in memory = YES
Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.0 sec)
Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 498.462824566329 Eh
Diagonalization of the overlap matrix:
Smallest eigenvalue ... 5.348e-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 ... 1649
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: 27.6 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: 12.6 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 -388.6061218636711487 0.00e+00 1.43e-04 1.05e-03 3.57e-03 0.700 0.1
*** Initializing SOSCF ***
---------------------------------------S-O-S-C-F--------------------------------------
Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec)
--------------------------------------------------------------------------------------
2 -388.6061536410315398 -3.18e-05 4.38e-04 3.21e-03 2.77e-03 0.1
*** Restarting incremental Fock matrix formation ***
3 -388.6062364688014554 -8.28e-05 8.39e-05 4.24e-04 1.39e-04 0.1
4 -388.6062377215747006 -1.25e-06 3.17e-05 3.29e-04 6.75e-05 0.1
5 -388.6062375069736277 2.15e-07 2.24e-05 2.64e-04 1.52e-04 0.1
6 -388.6062377934205756 -2.86e-07 1.12e-05 1.11e-04 2.30e-05 0.1
7 -388.6062377613301919 3.21e-08 7.44e-06 7.89e-05 4.59e-05 0.1
8 -388.6062378033693108 -4.20e-08 4.69e-06 4.97e-05 1.01e-05 0.1
9 -388.6062377965803876 6.79e-09 3.20e-06 3.47e-05 1.57e-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 : -388.60623780278212 Eh -10574.51333 eV
Components:
Nuclear Repulsion : 498.46282456632895 Eh 13563.86303 eV
Electronic Energy : -887.06906236911107 Eh -24138.37636 eV
One Electron Energy: -1511.05286611979659 Eh -41117.83888 eV
Two Electron Energy: 623.98380375068552 Eh 16979.46252 eV
Virial components:
Potential Energy : -772.48415620795822 Eh -21020.36255 eV
Kinetic Energy : 383.87791840517616 Eh 10445.84922 eV
Virial Ratio : 2.01231724767408
DFT components:
N(Alpha) : 37.000029739676 electrons
N(Beta) : 37.000029739676 electrons
N(Total) : 74.000059479353 electrons
E(X) : -56.309692298542 Eh
E(C) : -2.428298777535 Eh
E(XC) : -58.737991076078 Eh
---------------
SCF CONVERGENCE
---------------
Last Energy change ... -6.7889e-09 Tolerance : 1.0000e-08
Last MAX-Density change ... 3.4669e-05 Tolerance : 1.0000e-07
Last RMS-Density change ... 3.1981e-06 Tolerance : 5.0000e-09
Last DIIS Error ... 2.7688e-03 Tolerance : 5.0000e-07
Last Orbital Gradient ... 1.5656e-05 Tolerance : 1.0000e-05
Last Orbital Rotation ... 1.9378e-05 Tolerance : 1.0000e-05
Total SCF time: 0 days 0 hours 0 min 1 sec
Finished LeanSCF after 1.4 sec
Maximum memory used throughout the entire LEANSCF-calculation: 13.8 MB
-------------------------------------------------------------------------------
DFT DISPERSION CORRECTION
DFTD4 V3.4.0
-------------------------------------------------------------------------------
------------------------- ----------------
Dispersion correction -0.024377544
------------------------- ----------------
------------------------- --------------------
FINAL SINGLE POINT ENERGY -388.630615347268
------------------------- --------------------
************************************************************
* 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 : -0.000504289 0.000139663 0.000051872
2 C : -0.000437880 0.000043544 -0.000186254
3 C : -0.000188384 0.000048376 -0.000163953
4 C : -0.000108070 -0.000390865 -0.000259093
5 C : 0.000090944 -0.000420178 -0.000223464
6 C : 0.000237813 -0.000007070 -0.000092922
7 C : 0.000471258 -0.000077524 -0.000025799
8 C : 0.000476962 0.000023337 0.000215577
9 C : 0.000100310 0.000264969 0.000278512
10 C : -0.000125948 0.000273067 0.000253607
11 H : -0.000089236 0.000013309 0.000004566
12 H : -0.000127724 0.000033652 0.000024882
13 H : -0.000104056 -0.000000228 -0.000058659
14 H : -0.000054333 0.000036033 -0.000088218
15 H : -0.000029445 -0.000142084 -0.000057829
16 H : 0.000012451 -0.000148011 -0.000048182
17 H : 0.000086959 0.000015599 -0.000065148
18 H : 0.000113208 -0.000030916 -0.000018248
19 H : 0.000082887 -0.000007178 0.000033768
20 H : 0.000116989 0.000005752 0.000064760
21 H : 0.000019469 0.000129115 0.000065101
22 H : 0.000009667 0.000038611 0.000116824
23 H : -0.000036799 0.000034831 0.000110883
24 H : -0.000012753 0.000124195 0.000067417
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 ... 0.0014635325
RMS gradient ... 0.0001724790
MAX gradient ... 0.0005042888
------------------
CARTESIAN GRADIENT
------------------
1 C : -0.000099673 0.000086002 -0.000091477
2 C : -0.000131200 -0.000126521 -0.000025978
3 C : 0.000496347 0.000479749 0.000052240
4 C : -0.000025225 -0.000149054 -0.000003153
5 C : -0.000063623 0.000064644 -0.000157681
6 C : -0.000368870 0.000331627 0.000131401
7 C : 0.000076369 -0.000223842 -0.000046650
8 C : 0.000154636 0.000081193 -0.000031681
9 C : 0.000012563 -0.000011882 0.000061965
10 C : -0.000065235 0.000076496 0.000345189
11 H : -0.000005752 0.000023885 0.000017306
12 H : 0.000022685 -0.000017847 0.000058785
13 H : -0.000036251 -0.000048105 0.000004063
14 H : -0.000159921 -0.000042218 -0.000077794
15 H : 0.000038224 -0.000061592 -0.000024453
16 H : 0.000021105 -0.000073949 -0.000014432
17 H : 0.000127206 -0.000118695 -0.000020479
18 H : 0.000054389 -0.000061602 0.000051223
19 H : -0.000004808 0.000019161 0.000011944
20 H : -0.000036432 0.000001296 0.000027830
21 H : 0.000035889 -0.000025242 -0.000079716
22 H : 0.000026793 0.000017386 -0.000013116
23 H : 0.000042874 -0.000190765 -0.000110265
24 H : -0.000112090 -0.000030125 -0.000065069
Difference to translation invariance:
: 0.0000000000 0.0000000000 -0.0000000000
Difference to rotation invariance:
: 0.0003369657 0.0000339007 0.0000810494
Norm of the Cartesian gradient ... 0.0011205426
RMS gradient ... 0.0001320572
MAX gradient ... 0.0004963467
-------
TIMINGS
-------
Total SCF gradient time .... 0.721 sec
Densities .... 0.001 sec ( 0.1%)
One electron gradient .... 0.026 sec ( 3.6%)
RI-J Coulomb gradient .... 0.142 sec ( 19.7%)
XC gradient .... 0.513 sec ( 71.2%)
Maximum memory used throughout the entire SCFGRAD-calculation: 32.3 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 .... -388.630615347 Eh
Current gradient norm .... 0.001120543 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 .... 0.994458863
Lowest eigenvalues of augmented Hessian:
-0.000019956 0.001190060 0.007101007 0.015566263 0.018987190
Length of the computed step .... 0.105712211
The final length of the internal step .... 0.105712211
Converting the step to Cartesian space:
Initial RMS(Int)= 0.0098151324
Transforming coordinates:
Iter 0: RMS(Cart)= 0.0172359887 RMS(Int)= 0.0098080117
done
Storing new coordinates .... done
The predicted energy change is .... -0.000010090
Previously predicted energy change .... -0.000007355
Actually observed energy change .... -0.000011478
Ratio of predicted to observed change .... 1.560555139
New trust radius .... 0.450000000
.--------------------.
----------------------|Geometry convergence|-------------------------
Item value Tolerance Converged
---------------------------------------------------------------------
Energy change -0.0000114777 0.0000050000 NO
RMS gradient 0.0000681552 0.0001000000 YES
MAX gradient 0.0002776936 0.0003000000 YES
RMS step 0.0098151324 0.0020000000 NO
MAX step 0.0311843417 0.0040000000 NO
-------------------------------------------------------------------------
........................................................
Max(Bonds) 0.0013 Max(Angles) 0.26
Max(Dihed) 1.79 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) 1.3440 0.000082 -0.0000 1.3440
2. B(C 2,C 1) 1.5086 0.000252 -0.0001 1.5085
3. B(C 3,C 2) 1.5151 0.000170 -0.0004 1.5146
4. B(C 4,C 3) 1.3472 -0.000061 -0.0001 1.3471
5. B(C 5,C 4) 1.5141 0.000054 0.0001 1.5142
6. B(C 6,C 5) 1.5087 0.000278 -0.0001 1.5086
7. B(C 7,C 6) 1.3440 0.000099 0.0000 1.3440
8. B(C 8,C 5) 1.5489 0.000015 0.0001 1.5490
9. B(C 9,C 8) 1.5493 0.000083 0.0007 1.5500
10. B(C 9,C 2) 1.5465 0.000023 0.0013 1.5478
11. B(H 10,C 0) 1.1009 0.000001 0.0000 1.1009
12. B(H 11,C 0) 1.1014 0.000047 0.0001 1.1015
13. B(H 12,C 1) 1.1062 0.000030 0.0001 1.1063
14. B(H 13,C 2) 1.1213 -0.000027 -0.0000 1.1213
15. B(H 14,C 3) 1.1023 0.000033 0.0001 1.1024
16. B(H 15,C 4) 1.1025 0.000078 0.0001 1.1026
17. B(H 16,C 5) 1.1212 -0.000047 -0.0000 1.1212
18. B(H 17,C 6) 1.1062 0.000026 0.0000 1.1063
19. B(H 18,C 7) 1.1009 -0.000009 0.0000 1.1010
20. B(H 19,C 7) 1.1014 0.000035 0.0001 1.1015
21. B(H 20,C 8) 1.1092 -0.000008 -0.0000 1.1092
22. B(H 21,C 8) 1.1091 -0.000018 0.0000 1.1091
23. B(H 22,C 9) 1.1092 -0.000018 -0.0001 1.1091
24. B(H 23,C 9) 1.1092 0.000002 -0.0001 1.1090
25. A(C 1,C 0,H 10) 120.97 0.000049 0.01 120.98
26. A(H 10,C 0,H 11) 116.64 -0.000008 -0.08 116.57
27. A(C 1,C 0,H 11) 122.39 -0.000040 0.07 122.46
28. A(C 0,C 1,H 12) 118.49 -0.000024 -0.07 118.42
29. A(C 2,C 1,H 12) 114.30 0.000029 0.03 114.33
30. A(C 0,C 1,C 2) 127.21 -0.000005 0.04 127.25
31. A(C 9,C 2,H 13) 107.07 0.000138 -0.11 106.96
32. A(C 3,C 2,C 9) 109.31 -0.000007 0.18 109.49
33. A(C 1,C 2,H 13) 106.10 -0.000100 -0.04 106.06
34. A(C 3,C 2,H 13) 106.49 0.000025 -0.11 106.38
35. A(C 1,C 2,C 9) 114.84 0.000014 -0.03 114.81
36. A(C 1,C 2,C 3) 112.50 -0.000060 0.08 112.58
37. A(C 4,C 3,H 14) 121.58 -0.000056 -0.04 121.54
38. A(C 2,C 3,C 4) 118.74 -0.000029 0.02 118.77
39. A(C 2,C 3,H 14) 119.67 0.000085 0.02 119.69
40. A(C 5,C 4,H 15) 119.62 0.000007 0.07 119.69
41. A(C 3,C 4,H 15) 121.57 -0.000026 -0.03 121.54
42. A(C 3,C 4,C 5) 118.82 0.000020 -0.04 118.78
43. A(C 4,C 5,C 8) 110.59 0.000023 -0.26 110.32
44. A(C 8,C 5,H 16) 106.54 0.000135 0.10 106.65
45. A(C 6,C 5,H 16) 105.72 -0.000072 0.05 105.77
46. A(C 4,C 5,H 16) 105.69 -0.000056 0.10 105.79
47. A(C 4,C 5,C 6) 112.75 -0.000035 0.04 112.79
48. A(C 6,C 5,C 8) 114.80 0.000005 0.01 114.81
49. A(C 7,C 6,H 17) 118.40 -0.000049 -0.05 118.35
50. A(C 5,C 6,H 17) 114.31 0.000106 0.05 114.36
51. A(C 5,C 6,C 7) 127.28 -0.000057 -0.00 127.28
52. A(C 6,C 7,H 19) 122.46 -0.000041 0.06 122.52
53. A(C 6,C 7,H 18) 120.93 0.000043 0.02 120.95
54. A(H 18,C 7,H 19) 116.61 -0.000002 -0.08 116.53
55. A(C 5,C 8,C 9) 114.03 -0.000006 0.00 114.03
56. A(H 20,C 8,H 21) 106.23 -0.000000 -0.05 106.17
57. A(C 9,C 8,H 21) 109.34 0.000029 0.11 109.45
58. A(C 5,C 8,H 21) 107.75 -0.000061 -0.14 107.61
59. A(C 9,C 8,H 20) 110.66 0.000051 -0.01 110.66
60. A(C 5,C 8,H 20) 108.50 -0.000015 0.08 108.58
61. A(C 2,C 9,C 8) 113.74 -0.000025 0.01 113.75
62. A(H 22,C 9,H 23) 106.43 0.000003 0.02 106.45
63. A(C 8,C 9,H 23) 110.58 0.000186 -0.03 110.56
64. A(C 2,C 9,H 23) 109.10 -0.000130 -0.01 109.08
65. A(C 8,C 9,H 22) 109.55 0.000000 0.02 109.57
66. A(C 2,C 9,H 22) 107.12 -0.000041 -0.01 107.12
67. D(H 12,C 1,C 0,H 10) -0.17 0.000003 0.00 -0.16
68. D(C 2,C 1,C 0,H 11) -0.35 -0.000047 -0.08 -0.42
69. D(C 2,C 1,C 0,H 10) 179.60 -0.000028 -0.08 179.52
70. D(H 12,C 1,C 0,H 11) 179.89 -0.000016 0.00 179.89
71. D(C 3,C 2,C 1,C 0) 129.45 0.000047 0.68 130.13
72. D(C 9,C 2,C 1,C 0) 3.57 0.000097 0.38 3.95
73. D(H 13,C 2,C 1,C 0) -114.49 -0.000015 0.57 -113.92
74. D(C 9,C 2,C 1,H 12) -176.66 0.000067 0.30 -176.35
75. D(C 3,C 2,C 1,H 12) -50.78 0.000017 0.60 -50.18
76. D(H 14,C 3,C 2,C 9) 132.43 -0.000019 0.02 132.45
77. D(H 14,C 3,C 2,C 1) 3.60 0.000015 -0.15 3.46
78. D(C 4,C 3,C 2,C 1) -175.24 0.000003 -0.21 -175.45
79. D(C 4,C 3,C 2,C 9) -46.42 -0.000030 -0.04 -46.46
80. D(C 4,C 3,C 2,H 13) 68.93 0.000141 -0.14 68.79
81. D(C 5,C 4,C 3,C 2) -1.17 0.000002 0.33 -0.85
82. D(H 15,C 4,C 3,H 14) 0.15 -0.000012 -0.04 0.11
83. D(H 15,C 4,C 3,C 2) 178.97 0.000002 0.02 178.99
84. D(C 5,C 4,C 3,H 14) -179.99 -0.000012 0.26 -179.73
85. D(C 8,C 5,C 4,H 15) -134.26 -0.000000 0.56 -133.70
86. D(C 8,C 5,C 4,C 3) 45.87 0.000000 0.26 46.14
87. D(C 6,C 5,C 4,H 15) -4.22 -0.000002 0.37 -3.84
88. D(H 16,C 5,C 4,C 3) -69.05 -0.000139 0.22 -68.84
89. D(C 6,C 5,C 4,C 3) 175.92 -0.000002 0.08 176.00
90. D(H 17,C 6,C 5,C 8) 175.55 -0.000065 0.14 175.69
91. D(H 17,C 6,C 5,C 4) 47.69 -0.000071 0.47 48.16
92. D(C 7,C 6,C 5,H 16) 111.89 0.000020 0.37 112.27
93. D(C 7,C 6,C 5,C 8) -5.23 -0.000101 0.21 -5.02
94. D(C 7,C 6,C 5,C 4) -133.10 -0.000107 0.54 -132.56
95. D(H 19,C 7,C 6,C 5) 0.68 0.000035 -0.03 0.66
96. D(H 18,C 7,C 6,H 17) -0.02 -0.000011 0.05 0.03
97. D(H 18,C 7,C 6,C 5) -179.21 0.000026 -0.02 -179.23
98. D(H 19,C 7,C 6,H 17) 179.87 -0.000001 0.05 179.92
99. D(H 20,C 8,C 5,H 16) -49.54 0.000003 -1.32 -50.86
100. D(H 20,C 8,C 5,C 6) 67.12 0.000007 -1.18 65.93
101. D(H 20,C 8,C 5,C 4) -163.93 -0.000016 -1.36 -165.29
102. D(C 9,C 8,C 5,H 16) 74.28 0.000054 -1.27 73.01
103. D(C 9,C 8,C 5,C 6) -169.06 0.000057 -1.13 -170.19
104. D(C 9,C 8,C 5,C 4) -40.11 0.000034 -1.30 -41.41
105. D(H 22,C 9,C 8,H 21) -6.04 -0.000073 1.78 -4.26
106. D(H 22,C 9,C 8,H 20) -122.72 -0.000119 1.79 -120.93
107. D(H 22,C 9,C 8,C 5) 114.63 -0.000134 1.68 116.32
108. D(C 2,C 9,C 8,H 20) 117.45 -0.000051 1.78 119.22
109. D(C 2,C 9,C 8,C 5) -5.20 -0.000066 1.67 -3.53
110. D(H 22,C 9,C 2,H 13) 171.23 -0.000001 -0.99 170.24
111. D(H 22,C 9,C 2,C 3) -73.80 0.000098 -1.08 -74.88
112. D(C 2,C 9,C 8,H 21) -125.88 -0.000005 1.77 -124.11
113. D(H 22,C 9,C 2,C 1) 53.72 0.000022 -0.84 52.88
114. D(C 8,C 9,C 2,H 13) -67.56 -0.000044 -0.97 -68.53
115. D(C 8,C 9,C 2,C 3) 47.41 0.000054 -1.06 46.35
116. D(C 8,C 9,C 2,C 1) 174.93 -0.000022 -0.82 174.11
----------------------------------------------------------------------------
Geometry step timings:
Preparation and reading OPT file: 0.000 s ( 0.952 %)
Internal coordinates : 0.000 s ( 1.290 %)
B/P matrices and projection : 0.002 s (45.876 %)
Hessian update/contruction : 0.000 s ( 4.886 %)
Making the step : 0.001 s (14.679 %)
Converting the step to Cartesian: 0.000 s ( 1.396 %)
Storing new data : 0.000 s ( 0.381 %)
Checking convergence : 0.000 s ( 0.508 %)
Final printing : 0.001 s (30.013 %)
Total time : 0.005 s
Time for energy+gradient : 4.843 s
Time for complete geometry iter : 5.450 s
*************************************************************
* GEOMETRY OPTIMIZATION CYCLE 11 *
*************************************************************
---------------------------------
CARTESIAN COORDINATES (ANGSTROEM)
---------------------------------
C -3.703025 0.713443 0.033064
C -2.784783 0.162122 -0.778789
C -1.287943 0.153971 -0.591886
C -0.689980 -1.228988 -0.746820
C 0.626243 -1.396062 -0.513390
C 1.456426 -0.190765 -0.124786
C 2.886796 -0.545680 0.197534
C 3.603745 -0.149033 1.262935
C 0.729563 0.633806 0.966661
C -0.795377 0.783840 0.733359
H -4.775866 0.664641 -0.209178
H -3.431639 1.233664 0.965248
H -3.132090 -0.346180 -1.697960
H -0.867910 0.775365 -1.425376
H -1.337714 -2.075532 -1.028125
H 1.105662 -2.385454 -0.596602
H 1.501601 0.456221 -1.039324
H 3.375176 -1.197161 -0.551369
H 4.651402 -0.463027 1.389117
H 3.186698 0.500436 2.048763
H 1.214124 1.628938 1.039293
H 0.906722 0.132197 1.939878
H -1.347975 0.286455 1.556422
H -1.089858 1.852782 0.758296
----------------------------
CARTESIAN COORDINATES (A.U.)
----------------------------
NO LB ZA FRAG MASS X Y Z
0 C 6.0000 0 12.011 -6.997703 1.348212 0.062481
1 C 6.0000 0 12.011 -5.262476 0.306366 -1.471698
2 C 6.0000 0 12.011 -2.433859 0.290962 -1.118502
3 C 6.0000 0 12.011 -1.303873 -2.322452 -1.411285
4 C 6.0000 0 12.011 1.183429 -2.638175 -0.970166
5 C 6.0000 0 12.011 2.752247 -0.360494 -0.235812
6 C 6.0000 0 12.011 5.455253 -1.031186 0.373286
7 C 6.0000 0 12.011 6.810091 -0.281631 2.386602
8 C 6.0000 0 12.011 1.378675 1.197720 1.826724
9 C 6.0000 0 12.011 -1.503044 1.481243 1.385848
10 H 1.0000 0 1.008 -9.025079 1.255989 -0.395290
11 H 1.0000 0 1.008 -6.484857 2.331288 1.824054
12 H 1.0000 0 1.008 -5.918792 -0.654186 -3.208680
13 H 1.0000 0 1.008 -1.640112 1.465227 -2.693570
14 H 1.0000 0 1.008 -2.527913 -3.922188 -1.942875
15 H 1.0000 0 1.008 2.089398 -4.507855 -1.127415
16 H 1.0000 0 1.008 2.837615 0.862132 -1.964037
17 H 1.0000 0 1.008 6.378157 -2.262306 -1.041936
18 H 1.0000 0 1.008 8.789876 -0.874994 2.625050
19 H 1.0000 0 1.008 6.021986 0.945688 3.871601
20 H 1.0000 0 1.008 2.294362 3.078246 1.963980
21 H 1.0000 0 1.008 1.713455 0.249816 3.665837
22 H 1.0000 0 1.008 -2.547304 0.541321 2.941211
23 H 1.0000 0 1.008 -2.059533 3.501250 1.432972
--------------------------------
INTERNAL COORDINATES (ANGSTROEM)
--------------------------------
C 0 0 0 0.000000000000 0.00000000 0.00000000
C 1 0 0 1.343959864252 0.00000000 0.00000000
C 2 1 0 1.508485596158 127.25279035 0.00000000
C 3 2 1 1.514641753052 112.58168765 130.12414161
C 4 3 2 1.347162671798 118.76600693 184.54967902
C 5 4 3 1.514251332747 118.77738362 359.15574018
C 6 5 4 1.508579459248 112.79227720 175.99921670
C 7 6 5 1.344033187031 127.27996999 227.44113174
C 6 5 4 1.549033335287 110.32040817 46.13627490
C 3 2 1 1.547783110599 114.81379822 3.95038812
H 1 2 3 1.100932080676 120.97754909 179.51983289
H 1 2 3 1.101475537367 122.45511667 359.57685927
H 2 1 3 1.106286232642 118.41738657 180.31528422
H 3 2 1 1.121277933844 106.05828519 246.07596348
H 4 3 2 1.102419366349 119.68800838 3.45534983
H 5 4 3 1.102570971351 121.53660901 178.99329064
H 6 5 4 1.121164674911 105.78820290 291.16491651
H 7 6 5 1.106253599399 114.36152232 48.15687695
H 8 7 6 1.100953751643 120.95005420 180.76922600
H 8 7 6 1.101482331900 122.51819914 0.65624804
H 9 6 5 1.109216278166 108.58528722 194.71001912
H 9 6 5 1.109120110584 107.61194521 80.18919752
H 10 3 2 1.109139008998 107.11742706 52.87784360
H 10 3 2 1.109043199097 109.08591480 298.03196003
---------------------------
INTERNAL COORDINATES (A.U.)
---------------------------
C 0 0 0 0.000000000000 0.00000000 0.00000000
C 1 0 0 2.539716078418 0.00000000 0.00000000
C 2 1 0 2.850624653703 127.25279035 0.00000000
C 3 2 1 2.862258104270 112.58168765 130.12414161
C 4 3 2 2.545768507539 118.76600693 184.54967902
C 5 4 3 2.861520316817 118.77738362 359.15574018
C 6 5 4 2.850802029238 112.79227720 175.99921670
C 7 6 5 2.539854638391 127.27996999 227.44113174
C 6 5 4 2.927248776008 110.32040817 46.13627490
C 3 2 1 2.924886193741 114.81379822 3.95038812
H 1 2 3 2.080460124525 120.97754909 179.51983289
H 1 2 3 2.081487108837 122.45511667 359.57685927
H 2 1 3 2.090578005421 118.41738657 180.31528422
H 3 2 1 2.118908214974 106.05828519 246.07596348
H 4 3 2 2.083270687131 119.68800838 3.45534983
H 5 4 3 2.083557179065 121.53660901 178.99329064
H 6 5 4 2.118694186609 105.78820290 291.16491651
H 7 6 5 2.090516337529 114.36152232 48.15687695
H 8 7 6 2.080501076719 120.95005420 180.76922600
H 8 7 6 2.081499948645 122.51819914 0.65624804
H 9 6 5 2.096114989021 108.58528722 194.71001912
H 9 6 5 2.095933258628 107.61194521 80.18919752
H 10 3 2 2.095968971456 107.11742706 52.87784360
H 10 3 2 2.095787916981 109.08591480 298.03196003
************************************************************
* 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 ... 4735
Total number of primitive shell pairs ... 18317
Primitive shell pairs kept ... 11868
la=0 lb=0: 1566 shell pairs
la=1 lb=0: 1782 shell pairs
la=1 lb=1: 530 shell pairs
la=2 lb=0: 516 shell pairs
la=2 lb=1: 294 shell pairs
la=2 lb=2: 47 shell pairs
Checking whether 4 symmetric matrices of dimension 210 fit in memory
:Max Core in MB = 4096.00
MB in use = 9.67
MB left = 4086.33
MB needed = 0.68
Data fit in memory = YES
Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.0 sec)
Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 498.406199792512 Eh
Diagonalization of the overlap matrix:
Smallest eigenvalue ... 5.356e-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 ... 104603
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: 27.6 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: 12.6 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 -388.6059038597169319 0.00e+00 2.52e-04 1.73e-03 5.81e-03 0.700 0.1
2 -388.6060004186648484 -9.66e-05 2.30e-04 1.59e-03 4.51e-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 -388.6060758803515682 -7.55e-05 5.94e-04 4.03e-03 3.28e-03 0.1
*** Restarting incremental Fock matrix formation ***
4 -388.6062551828343885 -1.79e-04 6.78e-05 3.52e-04 1.01e-04 0.1
5 -388.6062554218880223 -2.39e-07 4.89e-05 4.84e-04 2.16e-04 0.1
6 -388.6062555133358956 -9.14e-08 3.84e-05 2.18e-04 1.56e-04 0.1
7 -388.6062558359578816 -3.23e-07 1.45e-05 1.23e-04 2.39e-05 0.1
8 -388.6062558163120002 1.96e-08 1.06e-05 8.55e-05 3.16e-05 0.1
9 -388.6062558667152871 -5.04e-08 6.40e-06 6.19e-05 1.16e-05 0.1
10 -388.6062558561708329 1.05e-08 4.60e-06 3.28e-05 1.84e-05 0.1
11 -388.6062558702857359 -1.41e-08 1.29e-06 1.54e-05 2.18e-06 0.1
*** Gradient check signals convergence ***
*****************************************************
* SUCCESS *
* SCF CONVERGED AFTER 11 CYCLES *
*****************************************************
**** ENERGY FILE WAS UPDATED (orca.en.tmp) ****
----------------
TOTAL SCF ENERGY
----------------
Total Energy : -388.60625586727042 Eh -10574.51382 eV
Components:
Nuclear Repulsion : 498.40619979251198 Eh 13562.32219 eV
Electronic Energy : -887.01245565978240 Eh -24136.83601 eV
One Electron Energy: -1510.94020594084168 Eh -41114.77324 eV
Two Electron Energy: 623.92775028105928 Eh 16977.93723 eV
Virial components:
Potential Energy : -772.48149336511926 Eh -21020.29009 eV
Kinetic Energy : 383.87523749784884 Eh 10445.77627 eV
Virial Ratio : 2.01232436455203
DFT components:
N(Alpha) : 37.000021327152 electrons
N(Beta) : 37.000021327152 electrons
N(Total) : 74.000042654303 electrons
E(X) : -56.309043166693 Eh
E(C) : -2.428224010566 Eh
E(XC) : -58.737267177259 Eh
---------------
SCF CONVERGENCE
---------------
Last Energy change ... 1.4115e-08 Tolerance : 1.0000e-08
Last MAX-Density change ... 1.5421e-05 Tolerance : 1.0000e-07
Last RMS-Density change ... 1.2939e-06 Tolerance : 5.0000e-09
Last DIIS Error ... 3.2769e-03 Tolerance : 5.0000e-07
Last Orbital Gradient ... 2.1839e-06 Tolerance : 1.0000e-05
Last Orbital Rotation ... 8.6169e-06 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: 13.8 MB
-------------------------------------------------------------------------------
DFT DISPERSION CORRECTION
DFTD4 V3.4.0
-------------------------------------------------------------------------------
------------------------- ----------------
Dispersion correction -0.024373628
------------------------- ----------------
------------------------- --------------------
FINAL SINGLE POINT ENERGY -388.630629494896
------------------------- --------------------
************************************************************
* 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 : -0.000503717 0.000140537 0.000050480
2 C : -0.000438272 0.000042084 -0.000185802
3 C : -0.000188313 0.000047569 -0.000163961
4 C : -0.000107929 -0.000391753 -0.000258200
5 C : 0.000090976 -0.000419581 -0.000223154
6 C : 0.000237379 -0.000006560 -0.000092783
7 C : 0.000471456 -0.000074940 -0.000027616
8 C : 0.000477365 0.000023985 0.000214681
9 C : 0.000099245 0.000261108 0.000281357
10 C : -0.000125253 0.000275192 0.000252641
11 H : -0.000089080 0.000013472 0.000004406
12 H : -0.000127475 0.000034080 0.000024409
13 H : -0.000104165 -0.000000843 -0.000058234
14 H : -0.000054409 0.000035500 -0.000088290
15 H : -0.000029526 -0.000142337 -0.000057266
16 H : 0.000012435 -0.000148078 -0.000048353
17 H : 0.000086805 0.000016031 -0.000065027
18 H : 0.000113476 -0.000030015 -0.000019021
19 H : 0.000083036 -0.000007029 0.000033530
20 H : 0.000116989 0.000005765 0.000064706
21 H : 0.000019275 0.000127445 0.000066677
22 H : 0.000008989 0.000036913 0.000117349
23 H : -0.000037043 0.000036085 0.000110741
24 H : -0.000012244 0.000125371 0.000066732
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 ... 0.0014630266
RMS gradient ... 0.0001724193
MAX gradient ... 0.0005037167
------------------
CARTESIAN GRADIENT
------------------
1 C : -0.000038712 0.000004370 -0.000249829
2 C : -0.000002509 -0.000060584 0.000043824
3 C : 0.000317363 0.000055988 -0.000152671
4 C : 0.000155535 0.000030490 -0.000089891
5 C : -0.000249920 0.000140668 -0.000189806
6 C : -0.000085720 0.000291323 0.000009235
7 C : 0.000028065 -0.000155461 -0.000117636
8 C : 0.000088448 0.000013462 -0.000178515
9 C : -0.000110891 -0.000017159 0.000119134
10 C : -0.000341148 0.000498033 0.000607590
11 H : -0.000010631 0.000065420 0.000073869
12 H : -0.000085174 0.000011474 0.000112609
13 H : -0.000134288 -0.000070366 0.000002568
14 H : -0.000137912 -0.000034787 -0.000054112
15 H : 0.000055883 -0.000137343 0.000009958
16 H : -0.000022719 -0.000180449 0.000002359
17 H : 0.000111382 -0.000186256 -0.000036583
18 H : 0.000141527 -0.000080080 0.000086422
19 H : 0.000013078 0.000068394 0.000077621
20 H : 0.000053018 0.000016332 0.000116656
21 H : 0.000091193 -0.000075250 0.000037784
22 H : 0.000145945 0.000076497 -0.000024428
23 H : -0.000016130 -0.000239367 -0.000220170
24 H : 0.000034318 -0.000035350 0.000014012
Difference to translation invariance:
: 0.0000000000 -0.0000000000 0.0000000000
Difference to rotation invariance:
: 0.0003663274 0.0001270210 0.0001552957
Norm of the Cartesian gradient ... 0.0012932345
RMS gradient ... 0.0001524092
MAX gradient ... 0.0006075903
-------
TIMINGS
-------
Total SCF gradient time .... 0.719 sec
Densities .... 0.001 sec ( 0.1%)
One electron gradient .... 0.043 sec ( 6.0%)
RI-J Coulomb gradient .... 0.144 sec ( 20.1%)
XC gradient .... 0.497 sec ( 69.1%)
Maximum memory used throughout the entire SCFGRAD-calculation: 32.3 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 .... -388.630629495 Eh
Current gradient norm .... 0.001293235 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 .... 0.994250798
Lowest eigenvalues of augmented Hessian:
-0.000016912 0.000815303 0.005814131 0.015558931 0.018791627
Length of the computed step .... 0.107695544
The final length of the internal step .... 0.107695544
Converting the step to Cartesian space:
Initial RMS(Int)= 0.0099992802
Transforming coordinates:
Iter 0: RMS(Cart)= 0.0171644428 RMS(Int)= 0.0099920589
done
Storing new coordinates .... done
The predicted energy change is .... -0.000008554
Previously predicted energy change .... -0.000010090
Actually observed energy change .... -0.000014148
Ratio of predicted to observed change .... 1.402194968
New trust radius .... 0.450000000
.--------------------.
----------------------|Geometry convergence|-------------------------
Item value Tolerance Converged
---------------------------------------------------------------------
Energy change -0.0000141476 0.0000050000 NO
RMS gradient 0.0001075733 0.0001000000 NO
MAX gradient 0.0003663005 0.0003000000 NO
RMS step 0.0099992802 0.0020000000 NO
MAX step 0.0332828385 0.0040000000 NO
-------------------------------------------------------------------------
........................................................
Max(Bonds) 0.0008 Max(Angles) 0.24
Max(Dihed) 1.91 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) 1.3440 0.000084 -0.0000 1.3439
2. B(C 2,C 1) 1.5085 0.000270 -0.0004 1.5081
3. B(C 3,C 2) 1.5146 0.000127 -0.0005 1.5142
4. B(C 4,C 3) 1.3472 -0.000156 0.0000 1.3472
5. B(C 5,C 4) 1.5143 0.000149 -0.0000 1.5142
6. B(C 6,C 5) 1.5086 0.000337 -0.0004 1.5082
7. B(C 7,C 6) 1.3440 0.000126 -0.0000 1.3440
8. B(C 8,C 5) 1.5490 0.000269 -0.0002 1.5488
9. B(C 9,C 8) 1.5500 0.000349 0.0003 1.5502
10. B(C 9,C 2) 1.5478 0.000366 0.0008 1.5486
11. B(H 10,C 0) 1.1009 -0.000009 0.0000 1.1010
12. B(H 11,C 0) 1.1015 0.000079 0.0000 1.1015
13. B(H 12,C 1) 1.1063 0.000073 0.0000 1.1063
14. B(H 13,C 2) 1.1213 -0.000031 0.0000 1.1213
15. B(H 14,C 3) 1.1024 0.000072 0.0000 1.1024
16. B(H 15,C 4) 1.1026 0.000154 -0.0001 1.1025
17. B(H 16,C 5) 1.1212 -0.000075 0.0001 1.1212
18. B(H 17,C 6) 1.1063 0.000051 0.0000 1.1063
19. B(H 18,C 7) 1.1010 0.000001 0.0000 1.1010
20. B(H 19,C 7) 1.1015 0.000074 -0.0000 1.1015
21. B(H 20,C 8) 1.1092 -0.000023 0.0000 1.1092
22. B(H 21,C 8) 1.1091 -0.000036 0.0001 1.1092
23. B(H 22,C 9) 1.1091 -0.000052 -0.0000 1.1091
24. B(H 23,C 9) 1.1090 -0.000040 -0.0000 1.1090
25. A(C 1,C 0,H 10) 120.98 0.000061 -0.01 120.97
26. A(H 10,C 0,H 11) 116.57 -0.000139 -0.03 116.53
27. A(C 1,C 0,H 11) 122.46 0.000077 0.04 122.50
28. A(C 0,C 1,H 12) 118.42 -0.000179 -0.03 118.38
29. A(C 2,C 1,H 12) 114.33 0.000056 0.01 114.34
30. A(C 0,C 1,C 2) 127.25 0.000123 0.02 127.27
31. A(C 9,C 2,H 13) 106.96 0.000123 -0.16 106.80
32. A(C 3,C 2,C 9) 109.48 -0.000020 0.18 109.66
33. A(C 1,C 2,H 13) 106.06 -0.000088 -0.01 106.05
34. A(C 3,C 2,H 13) 106.38 -0.000015 -0.12 106.27
35. A(C 1,C 2,C 9) 114.81 -0.000004 -0.02 114.80
36. A(C 1,C 2,C 3) 112.58 0.000009 0.09 112.67
37. A(C 4,C 3,H 14) 121.54 -0.000178 -0.01 121.53
38. A(C 2,C 3,C 4) 118.77 0.000087 0.01 118.77
39. A(C 2,C 3,H 14) 119.69 0.000091 0.00 119.69
40. A(C 5,C 4,H 15) 119.69 0.000050 0.04 119.73
41. A(C 3,C 4,H 15) 121.54 -0.000145 0.00 121.54
42. A(C 3,C 4,C 5) 118.78 0.000095 -0.05 118.73
43. A(C 4,C 5,C 8) 110.32 -0.000097 -0.24 110.08
44. A(C 8,C 5,H 16) 106.65 0.000197 0.03 106.68
45. A(C 6,C 5,H 16) 105.77 -0.000115 0.08 105.86
46. A(C 4,C 5,H 16) 105.79 -0.000085 0.13 105.91
47. A(C 4,C 5,C 6) 112.79 0.000084 0.02 112.82
48. A(C 6,C 5,C 8) 114.81 0.000015 0.01 114.82
49. A(C 7,C 6,H 17) 118.35 -0.000167 -0.01 118.35
50. A(C 5,C 6,H 17) 114.36 0.000182 0.01 114.37
51. A(C 5,C 6,C 7) 127.28 -0.000016 0.00 127.28
52. A(C 6,C 7,H 19) 122.52 0.000069 0.04 122.55
53. A(C 6,C 7,H 18) 120.95 0.000074 0.00 120.95
54. A(H 18,C 7,H 19) 116.53 -0.000143 -0.04 116.49
55. A(C 5,C 8,C 9) 114.02 0.000079 -0.04 113.99
56. A(H 20,C 8,H 21) 106.17 -0.000122 -0.00 106.17
57. A(C 9,C 8,H 21) 109.45 0.000171 0.07 109.52
58. A(C 5,C 8,H 21) 107.61 -0.000157 -0.09 107.52
59. A(C 9,C 8,H 20) 110.66 0.000049 -0.03 110.63
60. A(C 5,C 8,H 20) 108.59 -0.000041 0.09 108.68
61. A(C 2,C 9,C 8) 113.74 -0.000145 0.04 113.78
62. A(H 22,C 9,H 23) 106.45 0.000066 -0.03 106.43
63. A(C 8,C 9,H 23) 110.56 0.000020 -0.04 110.51
64. A(C 2,C 9,H 23) 109.09 0.000078 -0.05 109.04
65. A(C 8,C 9,H 22) 109.58 0.000093 0.01 109.59
66. A(C 2,C 9,H 22) 107.12 -0.000102 0.08 107.20
67. D(H 12,C 1,C 0,H 10) -0.16 -0.000007 0.01 -0.15
68. D(C 2,C 1,C 0,H 11) -0.42 -0.000052 -0.00 -0.43
69. D(C 2,C 1,C 0,H 10) 179.52 -0.000034 -0.03 179.49
70. D(H 12,C 1,C 0,H 11) 179.89 -0.000026 0.04 179.93
71. D(C 3,C 2,C 1,C 0) 130.12 0.000069 0.38 130.50
72. D(C 9,C 2,C 1,C 0) 3.95 0.000093 0.06 4.01
73. D(H 13,C 2,C 1,C 0) -113.92 0.000002 0.27 -113.65
74. D(C 9,C 2,C 1,H 12) -176.35 0.000067 0.02 -176.33
75. D(C 3,C 2,C 1,H 12) -50.18 0.000043 0.34 -49.84
76. D(H 14,C 3,C 2,C 9) 132.45 -0.000056 0.11 132.56
77. D(H 14,C 3,C 2,C 1) 3.46 -0.000041 -0.08 3.37
78. D(C 4,C 3,C 2,C 1) -175.45 -0.000018 -0.23 -175.68
79. D(C 4,C 3,C 2,C 9) -46.46 -0.000033 -0.04 -46.49
80. D(C 4,C 3,C 2,H 13) 68.79 0.000093 -0.20 68.60
81. D(C 5,C 4,C 3,C 2) -0.84 -0.000039 0.37 -0.48
82. D(H 15,C 4,C 3,H 14) 0.11 -0.000020 -0.04 0.07
83. D(H 15,C 4,C 3,C 2) 178.99 -0.000040 0.12 179.11
84. D(C 5,C 4,C 3,H 14) -179.73 -0.000018 0.21 -179.52
85. D(C 8,C 5,C 4,H 15) -133.70 0.000010 0.48 -133.22
86. D(C 8,C 5,C 4,C 3) 46.14 0.000008 0.23 46.37
87. D(C 6,C 5,C 4,H 15) -3.84 0.000018 0.31 -3.53
88. D(H 16,C 5,C 4,C 3) -68.84 -0.000130 0.25 -68.59
89. D(C 6,C 5,C 4,C 3) 176.00 0.000016 0.06 176.06
90. D(H 17,C 6,C 5,C 8) 175.69 -0.000094 0.38 176.07
91. D(H 17,C 6,C 5,C 4) 48.16 -0.000047 0.69 48.85
92. D(C 7,C 6,C 5,H 16) 112.27 0.000038 0.59 112.86
93. D(C 7,C 6,C 5,C 8) -5.03 -0.000137 0.49 -4.53
94. D(C 7,C 6,C 5,C 4) -132.56 -0.000090 0.80 -131.76
95. D(H 19,C 7,C 6,C 5) 0.66 0.000043 -0.08 0.58
96. D(H 18,C 7,C 6,H 17) 0.03 -0.000004 0.04 0.07
97. D(H 18,C 7,C 6,C 5) -179.23 0.000038 -0.07 -179.30
98. D(H 19,C 7,C 6,H 17) 179.92 0.000001 0.03 179.94
99. D(H 20,C 8,C 5,H 16) -50.86 -0.000059 -1.27 -52.13
100. D(H 20,C 8,C 5,C 6) 65.93 -0.000060 -1.14 64.79
101. D(H 20,C 8,C 5,C 4) -165.29 -0.000018 -1.31 -166.60
102. D(C 9,C 8,C 5,H 16) 73.02 0.000030 -1.27 71.74
103. D(C 9,C 8,C 5,C 6) -170.19 0.000028 -1.14 -171.33
104. D(C 9,C 8,C 5,C 4) -41.41 0.000071 -1.31 -42.73
105. D(H 22,C 9,C 8,H 21) -4.26 -0.000155 1.91 -2.36
106. D(H 22,C 9,C 8,H 20) -120.93 -0.000138 1.89 -119.04
107. D(H 22,C 9,C 8,C 5) 116.32 -0.000180 1.82 118.14
108. D(C 2,C 9,C 8,H 20) 119.22 0.000023 1.76 120.98
109. D(C 2,C 9,C 8,C 5) -3.53 -0.000019 1.69 -1.84
110. D(H 22,C 9,C 2,H 13) 170.24 -0.000015 -1.03 169.21
111. D(H 22,C 9,C 2,C 3) -74.88 0.000023 -1.16 -76.04
112. D(C 2,C 9,C 8,H 21) -124.11 0.000005 1.78 -122.33
113. D(H 22,C 9,C 2,C 1) 52.88 0.000015 -0.90 51.98
114. D(C 8,C 9,C 2,H 13) -68.53 -0.000059 -0.94 -69.47
115. D(C 8,C 9,C 2,C 3) 46.35 -0.000022 -1.07 45.27
116. D(C 8,C 9,C 2,C 1) 174.11 -0.000030 -0.81 173.29
----------------------------------------------------------------------------
Geometry step timings:
Preparation and reading OPT file: 0.000 s ( 0.326 %)
Internal coordinates : 0.000 s ( 0.346 %)
B/P matrices and projection : 0.001 s (16.935 %)
Hessian update/contruction : 0.000 s ( 4.504 %)
Making the step : 0.001 s (13.267 %)
Converting the step to Cartesian: 0.000 s ( 1.243 %)
Storing new data : 0.000 s ( 0.367 %)
Checking convergence : 0.000 s ( 0.408 %)
Final printing : 0.003 s (62.604 %)
Total time : 0.005 s
Time for energy+gradient : 5.067 s
Time for complete geometry iter : 5.714 s
*************************************************************
* GEOMETRY OPTIMIZATION CYCLE 12 *
*************************************************************
---------------------------------
CARTESIAN COORDINATES (ANGSTROEM)
---------------------------------
C -3.702656 0.716564 0.030487
C -2.785118 0.156953 -0.776430
C -1.288508 0.149514 -0.590719
C -0.688595 -1.232556 -0.741323
C 0.628977 -1.395952 -0.512683
C 1.455838 -0.187958 -0.125426
C 2.888727 -0.536809 0.190267
C 3.603769 -0.150804 1.260784
C 0.727271 0.624918 0.973312
C -0.794612 0.790779 0.729437
H -4.775595 0.666304 -0.211140
H -3.431360 1.245731 0.957655
H -3.133687 -0.359265 -1.690699
H -0.869258 0.766847 -1.427662
H -1.335326 -2.081356 -1.018126
H 1.110308 -2.384444 -0.594882
H 1.492968 0.464117 -1.036767
H 3.380775 -1.174895 -0.567711
H 4.653561 -0.459706 1.381899
H 3.183698 0.484767 2.056283
H 1.218268 1.615119 1.067070
H 0.893458 0.105153 1.938970
H -1.358027 0.313210 1.556882
H -1.074875 1.863764 0.737486
----------------------------
CARTESIAN COORDINATES (A.U.)
----------------------------
NO LB ZA FRAG MASS X Y Z
0 C 6.0000 0 12.011 -6.997006 1.354110 0.057611
1 C 6.0000 0 12.011 -5.263110 0.296599 -1.467240
2 C 6.0000 0 12.011 -2.434928 0.282540 -1.116297
3 C 6.0000 0 12.011 -1.301257 -2.329194 -1.400898
4 C 6.0000 0 12.011 1.188594 -2.637968 -0.968830
5 C 6.0000 0 12.011 2.751135 -0.355189 -0.237020
6 C 6.0000 0 12.011 5.458903 -1.014422 0.359553
7 C 6.0000 0 12.011 6.810136 -0.284978 2.382537
8 C 6.0000 0 12.011 1.374344 1.180925 1.839293
9 C 6.0000 0 12.011 -1.501600 1.494356 1.378437
10 H 1.0000 0 1.008 -9.024567 1.259133 -0.398997
11 H 1.0000 0 1.008 -6.484330 2.354091 1.809706
12 H 1.0000 0 1.008 -5.921809 -0.678912 -3.194959
13 H 1.0000 0 1.008 -1.642660 1.449131 -2.697890
14 H 1.0000 0 1.008 -2.523401 -3.933192 -1.923979
15 H 1.0000 0 1.008 2.098179 -4.505946 -1.124165
16 H 1.0000 0 1.008 2.821300 0.877055 -1.959206
17 H 1.0000 0 1.008 6.388738 -2.220230 -1.072819
18 H 1.0000 0 1.008 8.793955 -0.868718 2.611410
19 H 1.0000 0 1.008 6.016318 0.916078 3.885811
20 H 1.0000 0 1.008 2.302192 3.052132 2.016470
21 H 1.0000 0 1.008 1.688391 0.198711 3.664122
22 H 1.0000 0 1.008 -2.566300 0.591881 2.942081
23 H 1.0000 0 1.008 -2.031219 3.522004 1.393646
--------------------------------
INTERNAL COORDINATES (ANGSTROEM)
--------------------------------
C 0 0 0 0.000000000000 0.00000000 0.00000000
C 1 0 0 1.343932707631 0.00000000 0.00000000
C 2 1 0 1.508106170299 127.27489564 0.00000000
C 3 2 1 1.514164653667 112.67073574 130.49915954
C 4 3 2 1.347208981012 118.77088712 184.31660533
C 5 4 3 1.514238277057 118.73063066 359.52202196
C 6 5 4 1.508154550628 112.81828835 176.06307424
C 7 6 5 1.343983282784 127.28482650 228.24080683
C 6 5 4 1.548806297423 110.07525668 46.36770298
C 3 2 1 1.548536993617 114.79987206 4.01304828
H 1 2 3 1.100957467196 120.96872060 179.49156338
H 1 2 3 1.101481292771 122.49892162 359.57332955
H 2 1 3 1.106286555699 118.38462611 180.35742957
H 3 2 1 1.121314118913 106.04623978 246.35107245
H 4 3 2 1.102425075874 119.69049738 3.37247361
H 5 4 3 1.102520652053 121.53753167 179.10776671
H 6 5 4 1.121215660921 105.91250374 291.41390166
H 7 6 5 1.106253609086 114.36736688 48.85028125
H 8 7 6 1.100977965048 120.95316174 180.70244306
H 8 7 6 1.101466240281 122.55360292 0.57542919
H 9 6 5 1.109217957615 108.67889922 193.39752484
H 9 6 5 1.109174705321 107.52937474 78.87890732
H 10 3 2 1.109131977506 107.19832130 51.97967218
H 10 3 2 1.109012741406 109.04091889 297.14509187
---------------------------
INTERNAL COORDINATES (A.U.)
---------------------------
C 0 0 0 0.000000000000 0.00000000 0.00000000
C 1 0 0 2.539664759842 0.00000000 0.00000000
C 2 1 0 2.849907642741 127.27489564 0.00000000
C 3 2 1 2.861356517095 112.67073574 130.49915954
C 4 3 2 2.545856019271 118.77088712 184.31660533
C 5 4 3 2.861495645139 118.73063066 359.52202196
C 6 5 4 2.849999068314 112.81828835 176.06307424
C 7 6 5 2.539760333030 127.28482650 228.24080683
C 6 5 4 2.926819736621 110.07525668 46.36770298
C 3 2 1 2.926310826183 114.79987206 4.01304828
H 1 2 3 2.080508098095 120.96872060 179.49156338
H 1 2 3 2.081497984975 122.49892162 359.57332955
H 2 1 3 2.090578615909 118.38462611 180.35742957
H 3 2 1 2.118976594845 106.04623978 246.35107245
H 4 3 2 2.083281476569 119.69049738 3.37247361
H 5 4 3 2.083462089373 121.53753167 179.10776671
H 6 5 4 2.118790536205 105.91250374 291.41390166
H 7 6 5 2.090516355834 114.36736688 48.85028125
H 8 7 6 2.080546833423 120.95316174 180.70244306
H 8 7 6 2.081469539891 122.55360292 0.57542919
H 9 6 5 2.096118162720 108.67889922 193.39752484
H 9 6 5 2.096036427730 107.52937474 78.87890732
H 10 3 2 2.095955683861 107.19832130 51.97967218
H 10 3 2 2.095730360286 109.04091889 297.14509187
************************************************************
* 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 ... 4735
Total number of primitive shell pairs ... 18317
Primitive shell pairs kept ... 11873
la=0 lb=0: 1566 shell pairs
la=1 lb=0: 1782 shell pairs
la=1 lb=1: 530 shell pairs
la=2 lb=0: 516 shell pairs
la=2 lb=1: 294 shell pairs
la=2 lb=2: 47 shell pairs
Checking whether 4 symmetric matrices of dimension 210 fit in memory
:Max Core in MB = 4096.00
MB in use = 9.67
MB left = 4086.33
MB needed = 0.68
Data fit in memory = YES
Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.0 sec)
Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 498.430906077038 Eh
Diagonalization of the overlap matrix:
Smallest eigenvalue ... 5.357e-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 ... 104621
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: 27.6 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: 12.6 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 -388.6059078188418425 0.00e+00 2.56e-04 1.62e-03 5.34e-03 0.700 0.1
2 -388.6060062385333822 -9.84e-05 2.33e-04 1.49e-03 4.14e-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 -388.6060831135642957 -7.69e-05 6.02e-04 3.77e-03 3.01e-03 0.1
*** Restarting incremental Fock matrix formation ***
4 -388.6062657689334401 -1.83e-04 6.82e-05 3.29e-04 1.00e-04 0.1
5 -388.6062660281842227 -2.59e-07 4.91e-05 4.81e-04 2.11e-04 0.1
6 -388.6062660959366895 -6.78e-08 3.85e-05 2.06e-04 1.61e-04 0.1
7 -388.6062664265069770 -3.31e-07 1.49e-05 1.20e-04 2.47e-05 0.1
8 -388.6062664061615806 2.03e-08 1.08e-05 9.08e-05 3.27e-05 0.1
9 -388.6062664590333497 -5.29e-08 6.57e-06 6.59e-05 1.29e-05 0.1
10 -388.6062664495959780 9.44e-09 4.71e-06 3.47e-05 2.03e-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 : -388.60626646359299 Eh -10574.51411 eV
Components:
Nuclear Repulsion : 498.43090607703834 Eh 13562.99448 eV
Electronic Energy : -887.03717254063133 Eh -24137.50859 eV
One Electron Energy: -1510.98881294142507 Eh -41116.09590 eV
Two Electron Energy: 623.95164040079374 Eh 16978.58731 eV
Virial components:
Potential Energy : -772.48211366068642 Eh -21020.30696 eV
Kinetic Energy : 383.87584719709344 Eh 10445.79286 eV
Virial Ratio : 2.01232278430914
DFT components:
N(Alpha) : 37.000018593814 electrons
N(Beta) : 37.000018593814 electrons
N(Total) : 74.000037187628 electrons
E(X) : -56.309201890695 Eh
E(C) : -2.428239403773 Eh
E(XC) : -58.737441294468 Eh
---------------
SCF CONVERGENCE
---------------
Last Energy change ... -9.4374e-09 Tolerance : 1.0000e-08
Last MAX-Density change ... 3.4713e-05 Tolerance : 1.0000e-07
Last RMS-Density change ... 4.7114e-06 Tolerance : 5.0000e-09
Last DIIS Error ... 3.0093e-03 Tolerance : 5.0000e-07
Last Orbital Gradient ... 2.0316e-05 Tolerance : 1.0000e-05
Last Orbital Rotation ... 2.8556e-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: 13.9 MB
-------------------------------------------------------------------------------
DFT DISPERSION CORRECTION
DFTD4 V3.4.0
-------------------------------------------------------------------------------
------------------------- ----------------
Dispersion correction -0.024375701
------------------------- ----------------
------------------------- --------------------
FINAL SINGLE POINT ENERGY -388.630642164789
------------------------- --------------------
************************************************************
* 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 : -0.000503487 0.000140900 0.000049726
2 C : -0.000438844 0.000040724 -0.000185454
3 C : -0.000188275 0.000046787 -0.000164154
4 C : -0.000107772 -0.000393010 -0.000257072
5 C : 0.000090934 -0.000419198 -0.000222644
6 C : 0.000236971 -0.000005959 -0.000092727
7 C : 0.000471881 -0.000072333 -0.000029466
8 C : 0.000477902 0.000024064 0.000214413
9 C : 0.000098452 0.000257823 0.000283696
10 C : -0.000124538 0.000277975 0.000250940
11 H : -0.000089005 0.000013545 0.000004328
12 H : -0.000127375 0.000034318 0.000024135
13 H : -0.000104294 -0.000001372 -0.000057925
14 H : -0.000054502 0.000034881 -0.000088347
15 H : -0.000029627 -0.000142689 -0.000056622
16 H : 0.000012428 -0.000148203 -0.000048479
17 H : 0.000086658 0.000016475 -0.000064820
18 H : 0.000113793 -0.000029045 -0.000019884
19 H : 0.000083195 -0.000006977 0.000033378
20 H : 0.000117020 0.000005567 0.000064861
21 H : 0.000019137 0.000125954 0.000068069
22 H : 0.000008357 0.000035416 0.000117779
23 H : -0.000037300 0.000037604 0.000110506
24 H : -0.000011710 0.000126755 0.000065762
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 ... 0.0014631167
RMS gradient ... 0.0001724300
MAX gradient ... 0.0005034869
------------------
CARTESIAN GRADIENT
------------------
1 C : 0.000063972 -0.000064751 -0.000289926
2 C : 0.000134269 0.000014699 0.000092889
3 C : 0.000026460 -0.000348388 -0.000288180
4 C : 0.000191559 0.000216116 -0.000094221
5 C : -0.000235165 0.000150690 -0.000139233
6 C : 0.000172687 0.000079073 -0.000069828
7 C : -0.000068271 -0.000029537 -0.000113834
8 C : -0.000019488 -0.000023092 -0.000251331
9 C : -0.000164723 -0.000012190 0.000075754
10 C : -0.000418801 0.000606553 0.000570756
11 H : -0.000026683 0.000073994 0.000090551
12 H : -0.000146986 0.000031907 0.000121394
13 H : -0.000156201 -0.000058728 0.000014421
14 H : -0.000062166 0.000003714 -0.000003694
15 H : 0.000055374 -0.000139003 0.000025281
16 H : -0.000060002 -0.000178156 0.000001332
17 H : 0.000052766 -0.000146743 -0.000027218
18 H : 0.000150865 -0.000066665 0.000084784
19 H : 0.000019926 0.000085363 0.000103311
20 H : 0.000120397 0.000008993 0.000143364
21 H : 0.000096789 -0.000073489 0.000095244
22 H : 0.000188555 0.000102406 -0.000000003
23 H : -0.000078707 -0.000218744 -0.000232594
24 H : 0.000163576 -0.000014024 0.000090981
Difference to translation invariance:
: 0.0000000000 -0.0000000000 0.0000000000
Difference to rotation invariance:
: 0.0003781888 0.0002107829 0.0002389332
Norm of the Cartesian gradient ... 0.0014169938
RMS gradient ... 0.0001669943
MAX gradient ... 0.0006065525
-------
TIMINGS
-------
Total SCF gradient time .... 0.746 sec
Densities .... 0.001 sec ( 0.1%)
One electron gradient .... 0.046 sec ( 6.2%)
RI-J Coulomb gradient .... 0.157 sec ( 21.1%)
XC gradient .... 0.508 sec ( 68.1%)
Maximum memory used throughout the entire SCFGRAD-calculation: 32.3 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 .... -388.630642165 Eh
Current gradient norm .... 0.001416994 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 .... 0.993467678
Lowest eigenvalues of augmented Hessian:
-0.000016780 0.000612305 0.005027757 0.015470659 0.017547187
Length of the computed step .... 0.114864189
The final length of the internal step .... 0.114864189
Converting the step to Cartesian space:
Initial RMS(Int)= 0.0106648722
Transforming coordinates:
Iter 0: RMS(Cart)= 0.0181735297 RMS(Int)= 0.5833613258
done
Storing new coordinates .... done
The predicted energy change is .... -0.000008501
Previously predicted energy change .... -0.000008554
Actually observed energy change .... -0.000012670
Ratio of predicted to observed change .... 1.481195597
New trust radius .... 0.450000000
.--------------------.
----------------------|Geometry convergence|-------------------------
Item value Tolerance Converged
---------------------------------------------------------------------
Energy change -0.0000126699 0.0000050000 NO
RMS gradient 0.0001173138 0.0001000000 NO
MAX gradient 0.0004678881 0.0003000000 NO
RMS step 0.0106648722 0.0020000000 NO
MAX step 0.0370455014 0.0040000000 NO
-------------------------------------------------------------------------
........................................................
Max(Bonds) 0.0006 Max(Angles) 0.22
Max(Dihed) 2.12 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) 1.3439 0.000041 -0.0000 1.3439
2. B(C 2,C 1) 1.5081 0.000125 -0.0004 1.5077
3. B(C 3,C 2) 1.5142 -0.000008 -0.0004 1.5138
4. B(C 4,C 3) 1.3472 -0.000150 0.0001 1.3473
5. B(C 5,C 4) 1.5142 0.000124 -0.0001 1.5142
6. B(C 6,C 5) 1.5082 0.000193 -0.0005 1.5076
7. B(C 7,C 6) 1.3440 0.000084 -0.0001 1.3439
8. B(C 8,C 5) 1.5488 0.000334 -0.0006 1.5482
9. B(C 9,C 8) 1.5502 0.000395 -0.0002 1.5500
10. B(C 9,C 2) 1.5485 0.000468 0.0001 1.5487
11. B(H 10,C 0) 1.1010 0.000003 0.0000 1.1010
12. B(H 11,C 0) 1.1015 0.000080 -0.0001 1.1014
13. B(H 12,C 1) 1.1063 0.000066 -0.0001 1.1062
14. B(H 13,C 2) 1.1213 -0.000018 0.0001 1.1214
15. B(H 14,C 3) 1.1024 0.000070 -0.0001 1.1024
16. B(H 15,C 4) 1.1025 0.000136 -0.0002 1.1024
17. B(H 16,C 5) 1.1212 -0.000064 0.0001 1.1213
18. B(H 17,C 6) 1.1063 0.000047 -0.0000 1.1062
19. B(H 18,C 7) 1.1010 0.000006 0.0000 1.1010
20. B(H 19,C 7) 1.1015 0.000064 -0.0001 1.1014
21. B(H 20,C 8) 1.1092 -0.000012 -0.0000 1.1092
22. B(H 21,C 8) 1.1092 -0.000023 0.0001 1.1092
23. B(H 22,C 9) 1.1091 -0.000044 0.0000 1.1092
24. B(H 23,C 9) 1.1090 -0.000051 0.0001 1.1091
25. A(C 1,C 0,H 10) 120.97 0.000046 -0.02 120.95
26. A(H 10,C 0,H 11) 116.53 -0.000198 0.02 116.55
27. A(C 1,C 0,H 11) 122.50 0.000152 0.01 122.50
28. A(C 0,C 1,H 12) 118.38 -0.000230 0.01 118.40
29. A(C 2,C 1,H 12) 114.34 0.000058 -0.01 114.33
30. A(C 0,C 1,C 2) 127.27 0.000171 -0.00 127.27
31. A(C 9,C 2,H 13) 106.80 0.000055 -0.18 106.63
32. A(C 3,C 2,C 9) 109.66 -0.000028 0.20 109.86
33. A(C 1,C 2,H 13) 106.05 -0.000041 -0.00 106.05
34. A(C 3,C 2,H 13) 106.27 -0.000031 -0.13 106.14
35. A(C 1,C 2,C 9) 114.80 -0.000031 -0.00 114.80
36. A(C 1,C 2,C 3) 112.67 0.000074 0.08 112.75
37. A(C 4,C 3,H 14) 121.53 -0.000210 0.04 121.57
38. A(C 2,C 3,C 4) 118.77 0.000150 -0.02 118.75
39. A(C 2,C 3,H 14) 119.69 0.000060 -0.01 119.68
40. A(C 5,C 4,H 15) 119.73 0.000082 0.01 119.74
41. A(C 3,C 4,H 15) 121.54 -0.000182 0.03 121.57
42. A(C 3,C 4,C 5) 118.73 0.000100 -0.04 118.69
43. A(C 4,C 5,C 8) 110.08 -0.000141 -0.22 109.86
44. A(C 8,C 5,H 16) 106.68 0.000158 -0.02 106.66
45. A(C 6,C 5,H 16) 105.85 -0.000099 0.10 105.96
46. A(C 4,C 5,H 16) 105.91 -0.000076 0.16 106.07
47. A(C 4,C 5,C 6) 112.82 0.000157 -0.02 112.80
48. A(C 6,C 5,C 8) 114.82 -0.000000 0.02 114.84
49. A(C 7,C 6,H 17) 118.35 -0.000196 0.03 118.38
50. A(C 5,C 6,H 17) 114.37 0.000168 -0.03 114.33
51. A(C 5,C 6,C 7) 127.28 0.000027 0.00 127.29
52. A(C 6,C 7,H 19) 122.55 0.000147 -0.00 122.55
53. A(C 6,C 7,H 18) 120.95 0.000067 -0.02 120.94
54. A(H 18,C 7,H 19) 116.49 -0.000215 0.02 116.51
55. A(C 5,C 8,C 9) 113.98 0.000110 -0.08 113.90
56. A(H 20,C 8,H 21) 106.17 -0.000171 0.06 106.22
57. A(C 9,C 8,H 21) 109.52 0.000222 0.03 109.55
58. A(C 5,C 8,H 21) 107.53 -0.000169 -0.05 107.48
59. A(C 9,C 8,H 20) 110.63 0.000023 -0.05 110.58
60. A(C 5,C 8,H 20) 108.68 -0.000041 0.11 108.79
61. A(C 2,C 9,C 8) 113.76 -0.000178 0.07 113.83
62. A(H 22,C 9,H 23) 106.43 0.000095 -0.08 106.35
63. A(C 8,C 9,H 23) 110.52 -0.000167 -0.02 110.50
64. A(C 2,C 9,H 23) 109.04 0.000245 -0.11 108.93
65. A(C 8,C 9,H 22) 109.59 0.000150 -0.02 109.57
66. A(C 2,C 9,H 22) 107.20 -0.000125 0.17 107.37
67. D(H 12,C 1,C 0,H 10) -0.15 -0.000014 0.03 -0.12
68. D(C 2,C 1,C 0,H 11) -0.43 -0.000036 0.04 -0.38
69. D(C 2,C 1,C 0,H 10) 179.49 -0.000024 0.01 179.50
70. D(H 12,C 1,C 0,H 11) 179.93 -0.000027 0.07 180.00
71. D(C 3,C 2,C 1,C 0) 130.50 0.000057 0.17 130.67
72. D(C 9,C 2,C 1,C 0) 4.01 0.000057 -0.18 3.84
73. D(H 13,C 2,C 1,C 0) -113.65 0.000035 0.04 -113.61
74. D(C 9,C 2,C 1,H 12) -176.33 0.000048 -0.20 -176.53
75. D(C 3,C 2,C 1,H 12) -49.85 0.000048 0.14 -49.71
76. D(H 14,C 3,C 2,C 9) 132.56 -0.000062 0.24 132.80
77. D(H 14,C 3,C 2,C 1) 3.37 -0.000056 0.02 3.39
78. D(C 4,C 3,C 2,C 1) -175.68 -0.000019 -0.24 -175.92
79. D(C 4,C 3,C 2,C 9) -46.49 -0.000025 -0.02 -46.51
80. D(C 4,C 3,C 2,H 13) 68.60 0.000010 -0.19 68.40
81. D(C 5,C 4,C 3,C 2) -0.48 -0.000051 0.42 -0.06
82. D(H 15,C 4,C 3,H 14) 0.07 -0.000016 -0.05 0.02
83. D(H 15,C 4,C 3,C 2) 179.11 -0.000051 0.21 179.32
84. D(C 5,C 4,C 3,H 14) -179.52 -0.000016 0.16 -179.35
85. D(C 8,C 5,C 4,H 15) -133.23 0.000011 0.40 -132.83
86. D(C 8,C 5,C 4,C 3) 46.37 0.000010 0.19 46.55
87. D(C 6,C 5,C 4,H 15) -3.53 0.000020 0.22 -3.31
88. D(H 16,C 5,C 4,C 3) -68.59 -0.000066 0.22 -68.36
89. D(C 6,C 5,C 4,C 3) 176.06 0.000018 0.01 176.07
90. D(H 17,C 6,C 5,C 8) 176.07 -0.000082 0.57 176.64
91. D(H 17,C 6,C 5,C 4) 48.85 -0.000023 0.88 49.73
92. D(C 7,C 6,C 5,H 16) 112.86 0.000015 0.77 113.63
93. D(C 7,C 6,C 5,C 8) -4.54 -0.000114 0.71 -3.82
94. D(C 7,C 6,C 5,C 4) -131.76 -0.000055 1.02 -130.74
95. D(H 19,C 7,C 6,C 5) 0.58 0.000037 -0.13 0.44
96. D(H 18,C 7,C 6,H 17) 0.07 0.000004 0.03 0.10
97. D(H 18,C 7,C 6,C 5) -179.30 0.000035 -0.11 -179.41
98. D(H 19,C 7,C 6,H 17) 179.94 0.000005 0.01 179.96
99. D(H 20,C 8,C 5,H 16) -52.13 -0.000076 -1.24 -53.37
100. D(H 20,C 8,C 5,C 6) 64.79 -0.000093 -1.11 63.68
101. D(H 20,C 8,C 5,C 4) -166.60 -0.000001 -1.31 -167.91
102. D(C 9,C 8,C 5,H 16) 71.74 0.000000 -1.27 70.47
103. D(C 9,C 8,C 5,C 6) -171.33 -0.000017 -1.14 -172.48
104. D(C 9,C 8,C 5,C 4) -42.72 0.000075 -1.34 -44.07
105. D(H 22,C 9,C 8,H 21) -2.36 -0.000180 2.12 -0.23
106. D(H 22,C 9,C 8,H 20) -119.04 -0.000118 2.07 -116.98
107. D(H 22,C 9,C 8,C 5) 118.14 -0.000162 2.02 120.16
108. D(C 2,C 9,C 8,H 20) 120.98 0.000054 1.82 122.80
109. D(C 2,C 9,C 8,C 5) -1.83 0.000010 1.77 -0.06
110. D(H 22,C 9,C 2,H 13) 169.21 -0.000028 -1.12 168.09
111. D(H 22,C 9,C 2,C 3) -76.04 -0.000049 -1.27 -77.31
112. D(C 2,C 9,C 8,H 21) -122.33 -0.000008 1.88 -120.45
113. D(H 22,C 9,C 2,C 1) 51.98 0.000004 -1.00 50.98
114. D(C 8,C 9,C 2,H 13) -69.47 -0.000040 -0.99 -70.47
115. D(C 8,C 9,C 2,C 3) 45.27 -0.000060 -1.14 44.13
116. D(C 8,C 9,C 2,C 1) 173.29 -0.000008 -0.87 172.42
----------------------------------------------------------------------------
Geometry step timings:
Preparation and reading OPT file: 0.000 s ( 0.954 %)
Internal coordinates : 0.000 s ( 1.280 %)
B/P matrices and projection : 0.002 s (35.957 %)
Hessian update/contruction : 0.000 s ( 5.140 %)
Making the step : 0.001 s (16.005 %)
Converting the step to Cartesian: 0.000 s ( 1.713 %)
Storing new data : 0.000 s ( 0.412 %)
Checking convergence : 0.000 s ( 0.455 %)
Final printing : 0.002 s (38.083 %)
Total time : 0.005 s
Time for energy+gradient : 5.076 s
Time for complete geometry iter : 5.691 s
*************************************************************
* GEOMETRY OPTIMIZATION CYCLE 13 *
*************************************************************
---------------------------------
CARTESIAN COORDINATES (ANGSTROEM)
---------------------------------
C -3.701625 0.716976 0.030446
C -2.785239 0.151579 -0.773696
C -1.288811 0.145202 -0.589886
C -0.687137 -1.236256 -0.735123
C 0.632018 -1.395323 -0.511758
C 1.455095 -0.184218 -0.126400
C 2.890136 -0.527432 0.183154
C 3.602086 -0.155316 1.260521
C 0.725130 0.617633 0.978626
C -0.792828 0.799492 0.723241
H -4.774804 0.664897 -0.209738
H -3.429120 1.253168 0.953103
H -3.134782 -0.370614 -1.684121
H -0.870592 0.757303 -1.431254
H -1.332997 -2.086960 -1.007820
H 1.116320 -2.382220 -0.593405
H 1.484269 0.473012 -1.034481
H 3.385898 -1.149920 -0.585252
H 4.653680 -0.459910 1.376867
H 3.177699 0.464238 2.066182
H 1.222175 1.602646 1.092813
H 0.878580 0.080199 1.936760
H -1.366760 0.345577 1.556809
H -1.058392 1.876244 0.711374
----------------------------
CARTESIAN COORDINATES (A.U.)
----------------------------
NO LB ZA FRAG MASS X Y Z
0 C 6.0000 0 12.011 -6.995058 1.354889 0.057535
1 C 6.0000 0 12.011 -5.263340 0.286443 -1.462074
2 C 6.0000 0 12.011 -2.435499 0.274392 -1.114723
3 C 6.0000 0 12.011 -1.298501 -2.336186 -1.389180
4 C 6.0000 0 12.011 1.194341 -2.636778 -0.967083
5 C 6.0000 0 12.011 2.749731 -0.348121 -0.238862
6 C 6.0000 0 12.011 5.461565 -0.996701 0.346110
7 C 6.0000 0 12.011 6.806955 -0.293505 2.382040
8 C 6.0000 0 12.011 1.370297 1.167157 1.849336
9 C 6.0000 0 12.011 -1.498228 1.510821 1.366728
10 H 1.0000 0 1.008 -9.023072 1.256473 -0.396348
11 H 1.0000 0 1.008 -6.480097 2.368145 1.801105
12 H 1.0000 0 1.008 -5.923879 -0.700359 -3.182527
13 H 1.0000 0 1.008 -1.645180 1.431096 -2.704678
14 H 1.0000 0 1.008 -2.519000 -3.943783 -1.904503
15 H 1.0000 0 1.008 2.109540 -4.501744 -1.121372
16 H 1.0000 0 1.008 2.804862 0.893863 -1.954886
17 H 1.0000 0 1.008 6.398419 -2.173034 -1.105965
18 H 1.0000 0 1.008 8.794181 -0.869103 2.601902
19 H 1.0000 0 1.008 6.004980 0.877282 3.904518
20 H 1.0000 0 1.008 2.309577 3.028562 2.065116
21 H 1.0000 0 1.008 1.660275 0.151554 3.659946
22 H 1.0000 0 1.008 -2.582802 0.653045 2.941943
23 H 1.0000 0 1.008 -2.000070 3.545587 1.344302
--------------------------------
INTERNAL COORDINATES (ANGSTROEM)
--------------------------------
C 0 0 0 0.000000000000 0.00000000 0.00000000
C 1 0 0 1.343905369630 0.00000000 0.00000000
C 2 1 0 1.507688802299 127.27348736 0.00000000
C 3 2 1 1.513780812076 112.74676016 130.66402840
C 4 3 2 1.347354533810 118.74934018 184.07921214
C 5 4 3 1.514176824321 118.68321249 359.94189114
C 6 5 4 1.507634331364 112.80380218 176.07450536
C 7 6 5 1.343898764795 127.28816808 229.25816574
C 6 5 4 1.548191768192 109.85344814 46.55177040
C 3 2 1 1.548676133365 114.80023028 3.83739209
H 1 2 3 1.100960425971 120.94645485 179.49813639
H 1 2 3 1.101389027565 122.50450216 359.61777461
H 2 1 3 1.106227123132 118.39771457 180.38398433
H 3 2 1 1.121371907117 106.04461372 246.39489818
H 4 3 2 1.102359179415 119.67760822 3.38756317
H 5 4 3 1.102352733534 121.57100342 179.31400640
H 6 5 4 1.121344178798 106.07168721 291.63791738
H 7 6 5 1.106217907084 114.33430697 49.72694612
H 8 7 6 1.100983277893 120.93813807 180.58818943
H 8 7 6 1.101380980823 122.55118469 0.44286705
H 9 6 5 1.109208460471 108.79188587 192.09283941
H 9 6 5 1.109234799005 107.47911815 77.47827660
H 10 3 2 1.109176562075 107.37375602 50.97826058
H 10 3 2 1.109080541350 108.92987183 296.20230530
---------------------------
INTERNAL COORDINATES (A.U.)
---------------------------
C 0 0 0 0.000000000000 0.00000000 0.00000000
C 1 0 0 2.539613098507 0.00000000 0.00000000
C 2 1 0 2.849118931525 127.27348736 0.00000000
C 3 2 1 2.860631161608 112.74676016 130.66402840
C 4 3 2 2.546131074197 118.74934018 184.07921214
C 5 4 3 2.861379516298 118.68321249 359.94189114
C 6 5 4 2.849015996375 112.80380218 176.07450536
C 7 6 5 2.539600617178 127.28816808 229.25816574
C 6 5 4 2.925658444674 109.85344814 46.55177040
C 3 2 1 2.926573762199 114.80023028 3.83739209
H 1 2 3 2.080513689371 120.94645485 179.49813639
H 1 2 3 2.081323629004 122.50450216 359.61777461
H 2 1 3 2.090466304636 118.39771457 180.38398433
H 3 2 1 2.119085798724 106.04461372 246.39489818
H 4 3 2 2.083156950309 119.67760822 3.38756317
H 5 4 3 2.083144769358 121.57100342 179.31400640
H 6 5 4 2.119033399796 106.07168721 291.63791738
H 7 6 5 2.090448888829 114.33430697 49.72694612
H 8 7 6 2.080556873245 120.93813807 180.58818943
H 8 7 6 2.081308422865 122.55118469 0.44286705
H 9 6 5 2.096100215718 108.79188587 192.09283941
H 9 6 5 2.096149988334 107.47911815 77.47827660
H 10 3 2 2.096039936486 107.37375602 50.97826058
H 10 3 2 2.095858483612 108.92987183 296.20230530
************************************************************
* 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 ... 4736
Total number of primitive shell pairs ... 18317
Primitive shell pairs kept ... 11870
la=0 lb=0: 1566 shell pairs
la=1 lb=0: 1782 shell pairs
la=1 lb=1: 531 shell pairs
la=2 lb=0: 516 shell pairs
la=2 lb=1: 294 shell pairs
la=2 lb=2: 47 shell pairs
Checking whether 4 symmetric matrices of dimension 210 fit in memory
:Max Core in MB = 4096.00
MB in use = 9.67
MB left = 4086.33
MB needed = 0.68
Data fit in memory = YES
Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.0 sec)
Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 498.522264540400 Eh
Diagonalization of the overlap matrix:
Smallest eigenvalue ... 5.349e-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 ... 1646
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: 27.6 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: 12.6 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 -388.6058609078484665 0.00e+00 2.74e-04 1.74e-03 5.88e-03 0.700 0.1
2 -388.6059732528789823 -1.12e-04 2.49e-04 1.59e-03 4.64e-03 0.700 0.1
***Turning on AO-DIIS***
3 -388.6060610195578988 -8.78e-05 1.93e-04 1.21e-03 3.43e-03 0.700 0.1
*** Initializing SOSCF ***
---------------------------------------S-O-S-C-F--------------------------------------
Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec)
--------------------------------------------------------------------------------------
4 -388.6061235985817461 -6.26e-05 4.75e-04 2.92e-03 2.46e-03 0.1
*** Restarting incremental Fock matrix formation ***
5 -388.6062702092941095 -1.47e-04 2.80e-05 1.45e-04 4.41e-05 0.1
6 -388.6062703321936738 -1.23e-07 7.96e-06 7.59e-05 1.64e-05 0.1
7 -388.6062703128717999 1.93e-08 6.15e-06 5.85e-05 4.30e-05 0.1
8 -388.6062703388718660 -2.60e-08 3.10e-06 1.73e-05 4.49e-06 0.1
9 -388.6062703371874818 1.68e-09 1.87e-06 1.15e-05 6.21e-06 0.1
**** Energy Check signals convergence ****
*****************************************************
* SUCCESS *
* SCF CONVERGED AFTER 9 CYCLES *
*****************************************************
**** ENERGY FILE WAS UPDATED (orca.en.tmp) ****
----------------
TOTAL SCF ENERGY
----------------
Total Energy : -388.60627033975749 Eh -10574.51421 eV
Components:
Nuclear Repulsion : 498.52226454039959 Eh 13565.48047 eV
Electronic Energy : -887.12853488015708 Eh -24139.99469 eV
One Electron Energy: -1511.17035774493957 Eh -41121.03599 eV
Two Electron Energy: 624.04182286478249 Eh 16981.04130 eV
Virial components:
Potential Energy : -772.48540808921416 Eh -21020.39661 eV
Kinetic Energy : 383.87913774945662 Eh 10445.88240 eV
Virial Ratio : 2.01231411693278
DFT components:
N(Alpha) : 37.000023207357 electrons
N(Beta) : 37.000023207357 electrons
N(Total) : 74.000046414714 electrons
E(X) : -56.310015552514 Eh
E(C) : -2.428329145338 Eh
E(XC) : -58.738344697852 Eh
---------------
SCF CONVERGENCE
---------------
Last Energy change ... -1.6844e-09 Tolerance : 1.0000e-08
Last MAX-Density change ... 1.1523e-05 Tolerance : 1.0000e-07
Last RMS-Density change ... 1.8685e-06 Tolerance : 5.0000e-09
Last DIIS Error ... 2.4639e-03 Tolerance : 5.0000e-07
Last Orbital Gradient ... 6.2091e-06 Tolerance : 1.0000e-05
Last Orbital Rotation ... 8.4263e-06 Tolerance : 1.0000e-05
Total SCF time: 0 days 0 hours 0 min 1 sec
Finished LeanSCF after 1.5 sec
Maximum memory used throughout the entire LEANSCF-calculation: 13.9 MB
-------------------------------------------------------------------------------
DFT DISPERSION CORRECTION
DFTD4 V3.4.0
-------------------------------------------------------------------------------
------------------------- ----------------
Dispersion correction -0.024382850
------------------------- ----------------
------------------------- --------------------
FINAL SINGLE POINT ENERGY -388.630653190136
------------------------- --------------------
************************************************************
* 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 : -0.000503529 0.000140773 0.000049677
2 C : -0.000439616 0.000039267 -0.000185035
3 C : -0.000188323 0.000046026 -0.000164527
4 C : -0.000107623 -0.000394608 -0.000255879
5 C : 0.000090930 -0.000418873 -0.000222113
6 C : 0.000236632 -0.000005176 -0.000092726
7 C : 0.000472454 -0.000069770 -0.000031253
8 C : 0.000478518 0.000023532 0.000214827
9 C : 0.000097912 0.000255036 0.000285638
10 C : -0.000123776 0.000281506 0.000248433
11 H : -0.000088996 0.000013519 0.000004354
12 H : -0.000127413 0.000034384 0.000024050
13 H : -0.000104459 -0.000001901 -0.000057657
14 H : -0.000054619 0.000034178 -0.000088431
15 H : -0.000029741 -0.000143101 -0.000055928
16 H : 0.000012459 -0.000148321 -0.000048632
17 H : 0.000086533 0.000017000 -0.000064553
18 H : 0.000114141 -0.000028036 -0.000020797
19 H : 0.000083357 -0.000007037 0.000033330
20 H : 0.000117071 0.000005163 0.000065217
21 H : 0.000019029 0.000124610 0.000069319
22 H : 0.000007760 0.000034068 0.000118090
23 H : -0.000037545 0.000039421 0.000110178
24 H : -0.000011158 0.000128339 0.000064417
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 ... 0.0014637443
RMS gradient ... 0.0001725039
MAX gradient ... 0.0005035293
------------------
CARTESIAN GRADIENT
------------------
1 C : 0.000141487 -0.000078846 -0.000187058
2 C : 0.000208360 0.000063902 0.000103214
3 C : -0.000228555 -0.000569358 -0.000290851
4 C : 0.000079479 0.000313401 -0.000034228
5 C : -0.000051965 0.000091687 -0.000033530
6 C : 0.000308568 -0.000188382 -0.000089389
7 C : -0.000154582 0.000097136 -0.000042426
8 C : -0.000125430 -0.000026413 -0.000228197
9 C : -0.000127498 0.000016439 -0.000017081
10 C : -0.000279552 0.000375976 0.000277322
11 H : -0.000023071 0.000048000 0.000068304
12 H : -0.000148128 0.000026711 0.000069720
13 H : -0.000107357 -0.000025754 0.000021334
14 H : 0.000038635 0.000060201 0.000047057
15 H : 0.000040364 -0.000070354 0.000019460
16 H : -0.000076540 -0.000086979 -0.000012272
17 H : -0.000027643 -0.000019517 -0.000003160
18 H : 0.000085986 -0.000025739 0.000050986
19 H : 0.000017311 0.000065076 0.000080176
20 H : 0.000139495 -0.000009420 0.000105648
21 H : 0.000050715 -0.000034588 0.000087609
22 H : 0.000138229 0.000076806 0.000027705
23 H : -0.000110412 -0.000111867 -0.000147217
24 H : 0.000212105 0.000011878 0.000126873
Difference to translation invariance:
: -0.0000000000 0.0000000000 0.0000000000
Difference to rotation invariance:
: 0.0003704764 0.0002692080 0.0003078914
Norm of the Cartesian gradient ... 0.0012360041
RMS gradient ... 0.0001456645
MAX gradient ... 0.0005693579
-------
TIMINGS
-------
Total SCF gradient time .... 0.723 sec
Densities .... 0.001 sec ( 0.1%)
One electron gradient .... 0.026 sec ( 3.6%)
RI-J Coulomb gradient .... 0.144 sec ( 20.0%)
XC gradient .... 0.518 sec ( 71.6%)
Maximum memory used throughout the entire SCFGRAD-calculation: 32.3 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 .... -388.630653190 Eh
Current gradient norm .... 0.001236004 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 .... 0.999268813
Lowest eigenvalues of augmented Hessian:
-0.000006229 0.000633138 0.004674299 0.015019319 0.016296536
Length of the computed step .... 0.038261983
The final length of the internal step .... 0.038261983
Converting the step to Cartesian space:
Initial RMS(Int)= 0.0035525359
Transforming coordinates:
Iter 0: RMS(Cart)= 0.0066062607 RMS(Int)= 0.0035522810
done
Storing new coordinates .... done
The predicted energy change is .... -0.000003119
Previously predicted energy change .... -0.000008501
Actually observed energy change .... -0.000011025
Ratio of predicted to observed change .... 1.296974237
New trust radius .... 0.450000000
.--------------------.
----------------------|Geometry convergence|-------------------------
Item value Tolerance Converged
---------------------------------------------------------------------
Energy change -0.0000110253 0.0000050000 NO
RMS gradient 0.0000882144 0.0001000000 YES
MAX gradient 0.0003129347 0.0003000000 NO
RMS step 0.0035525359 0.0020000000 NO
MAX step 0.0128184431 0.0040000000 NO
-------------------------------------------------------------------------
........................................................
Max(Bonds) 0.0004 Max(Angles) 0.12
Max(Dihed) 0.73 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) 1.3439 -0.000015 0.0000 1.3439
2. B(C 2,C 1) 1.5077 -0.000082 -0.0000 1.5077
3. B(C 3,C 2) 1.5138 -0.000161 0.0001 1.5139
4. B(C 4,C 3) 1.3474 -0.000054 0.0001 1.3474
5. B(C 5,C 4) 1.5142 0.000022 0.0000 1.5142
6. B(C 6,C 5) 1.5076 -0.000063 -0.0001 1.5076
7. B(C 7,C 6) 1.3439 -0.000005 -0.0000 1.3439
8. B(C 8,C 5) 1.5482 0.000208 -0.0004 1.5477
9. B(C 9,C 8) 1.5500 0.000220 -0.0004 1.5496
10. B(C 9,C 2) 1.5487 0.000313 -0.0004 1.5482
11. B(H 10,C 0) 1.1010 0.000005 -0.0000 1.1010
12. B(H 11,C 0) 1.1014 0.000033 -0.0001 1.1013
13. B(H 12,C 1) 1.1062 0.000030 -0.0001 1.1062
14. B(H 13,C 2) 1.1214 0.000013 -0.0000 1.1214
15. B(H 14,C 3) 1.1024 0.000028 -0.0001 1.1023
16. B(H 15,C 4) 1.1024 0.000047 -0.0001 1.1022
17. B(H 16,C 5) 1.1213 -0.000013 0.0001 1.1214
18. B(H 17,C 6) 1.1062 0.000017 -0.0000 1.1062
19. B(H 18,C 7) 1.1010 0.000007 -0.0000 1.1010
20. B(H 19,C 7) 1.1014 0.000020 -0.0001 1.1013
21. B(H 20,C 8) 1.1092 0.000003 -0.0000 1.1092
22. B(H 21,C 8) 1.1092 0.000003 0.0000 1.1092
23. B(H 22,C 9) 1.1092 -0.000012 0.0000 1.1092
24. B(H 23,C 9) 1.1091 -0.000037 0.0001 1.1092
25. A(C 1,C 0,H 10) 120.95 0.000007 -0.01 120.93
26. A(H 10,C 0,H 11) 116.55 -0.000169 0.05 116.60
27. A(C 1,C 0,H 11) 122.50 0.000162 -0.04 122.47
28. A(C 0,C 1,H 12) 118.40 -0.000167 0.04 118.44
29. A(C 2,C 1,H 12) 114.33 0.000042 -0.02 114.31
30. A(C 0,C 1,C 2) 127.27 0.000126 -0.02 127.25
31. A(C 9,C 2,H 13) 106.63 -0.000036 -0.04 106.58
32. A(C 3,C 2,C 9) 109.85 -0.000021 0.07 109.93
33. A(C 1,C 2,H 13) 106.04 0.000023 -0.00 106.04
34. A(C 3,C 2,H 13) 106.14 -0.000020 -0.05 106.08
35. A(C 1,C 2,C 9) 114.80 -0.000056 0.01 114.81
36. A(C 1,C 2,C 3) 112.75 0.000106 -0.00 112.74
37. A(C 4,C 3,H 14) 121.57 -0.000145 0.04 121.61
38. A(C 2,C 3,C 4) 118.75 0.000132 -0.03 118.72
39. A(C 2,C 3,H 14) 119.68 0.000012 -0.02 119.66
40. A(C 5,C 4,H 15) 119.74 0.000092 -0.03 119.71
41. A(C 3,C 4,H 15) 121.57 -0.000133 0.03 121.60
42. A(C 3,C 4,C 5) 118.68 0.000041 -0.00 118.68
43. A(C 4,C 5,C 8) 109.85 -0.000098 -0.04 109.81
44. A(C 8,C 5,H 16) 106.66 0.000040 -0.02 106.64
45. A(C 6,C 5,H 16) 105.96 -0.000034 0.04 106.00
46. A(C 4,C 5,H 16) 106.07 -0.000034 0.07 106.14
47. A(C 4,C 5,C 6) 112.80 0.000155 -0.05 112.75
48. A(C 6,C 5,C 8) 114.84 -0.000032 0.01 114.85
49. A(C 7,C 6,H 17) 118.38 -0.000136 0.04 118.42
50. A(C 5,C 6,H 17) 114.33 0.000077 -0.04 114.30
51. A(C 5,C 6,C 7) 127.29 0.000058 -0.01 127.28
52. A(C 6,C 7,H 19) 122.55 0.000167 -0.04 122.51
53. A(C 6,C 7,H 18) 120.94 0.000026 -0.02 120.92
54. A(H 18,C 7,H 19) 116.51 -0.000193 0.06 116.57
55. A(C 5,C 8,C 9) 113.89 0.000073 -0.05 113.84
56. A(H 20,C 8,H 21) 106.22 -0.000129 0.06 106.29
57. A(C 9,C 8,H 21) 109.55 0.000167 -0.03 109.52
58. A(C 5,C 8,H 21) 107.48 -0.000098 0.00 107.48
59. A(C 9,C 8,H 20) 110.59 -0.000014 -0.02 110.57
60. A(C 5,C 8,H 20) 108.79 -0.000015 0.04 108.84
61. A(C 2,C 9,C 8) 113.81 -0.000117 0.05 113.86
62. A(H 22,C 9,H 23) 106.35 0.000076 -0.06 106.28
63. A(C 8,C 9,H 23) 110.50 -0.000276 0.03 110.53
64. A(C 2,C 9,H 23) 108.93 0.000288 -0.09 108.84
65. A(C 8,C 9,H 22) 109.57 0.000145 -0.05 109.52
66. A(C 2,C 9,H 22) 107.37 -0.000099 0.12 107.49
67. D(H 12,C 1,C 0,H 10) -0.12 -0.000016 0.03 -0.09
68. D(C 2,C 1,C 0,H 11) -0.38 -0.000006 0.04 -0.34
69. D(C 2,C 1,C 0,H 10) 179.50 -0.000005 0.03 179.52
70. D(H 12,C 1,C 0,H 11) -180.00 -0.000017 0.04 -179.96
71. D(C 3,C 2,C 1,C 0) 130.66 0.000023 -0.13 130.54
72. D(C 9,C 2,C 1,C 0) 3.84 0.000007 -0.24 3.60
73. D(H 13,C 2,C 1,C 0) -113.61 0.000068 -0.19 -113.80
74. D(C 9,C 2,C 1,H 12) -176.53 0.000016 -0.24 -176.77
75. D(C 3,C 2,C 1,H 12) -49.71 0.000032 -0.12 -49.83
76. D(H 14,C 3,C 2,C 9) 132.80 -0.000038 0.16 132.96
77. D(H 14,C 3,C 2,C 1) 3.39 -0.000031 0.08 3.47
78. D(C 4,C 3,C 2,C 1) -175.92 -0.000005 -0.06 -175.98
79. D(C 4,C 3,C 2,C 9) -46.50 -0.000013 0.02 -46.48
80. D(C 4,C 3,C 2,H 13) 68.40 -0.000076 -0.02 68.38
81. D(C 5,C 4,C 3,C 2) -0.06 -0.000031 0.15 0.09
82. D(H 15,C 4,C 3,H 14) 0.02 -0.000005 -0.03 -0.01
83. D(H 15,C 4,C 3,C 2) 179.31 -0.000029 0.11 179.43
84. D(C 5,C 4,C 3,H 14) -179.35 -0.000006 0.01 -179.34
85. D(C 8,C 5,C 4,H 15) -132.83 0.000009 0.04 -132.79
86. D(C 8,C 5,C 4,C 3) 46.55 0.000009 0.00 46.55
87. D(C 6,C 5,C 4,H 15) -3.31 0.000009 -0.02 -3.33
88. D(H 16,C 5,C 4,C 3) -68.36 0.000028 0.01 -68.36
89. D(C 6,C 5,C 4,C 3) 176.07 0.000009 -0.06 176.02
90. D(H 17,C 6,C 5,C 8) 176.64 -0.000033 0.29 176.94
91. D(H 17,C 6,C 5,C 4) 49.73 -0.000005 0.39 50.11
92. D(C 7,C 6,C 5,H 16) 113.63 -0.000033 0.37 114.00
93. D(C 7,C 6,C 5,C 8) -3.83 -0.000042 0.36 -3.46
94. D(C 7,C 6,C 5,C 4) -130.74 -0.000014 0.46 -130.29
95. D(H 19,C 7,C 6,C 5) 0.44 0.000017 -0.08 0.36
96. D(H 18,C 7,C 6,H 17) 0.10 0.000010 -0.00 0.10
97. D(H 18,C 7,C 6,C 5) -179.41 0.000019 -0.07 -179.48
98. D(H 19,C 7,C 6,H 17) 179.96 0.000009 -0.01 179.95
99. D(H 20,C 8,C 5,H 16) -53.37 -0.000048 -0.29 -53.66
100. D(H 20,C 8,C 5,C 6) 63.68 -0.000082 -0.25 63.44
101. D(H 20,C 8,C 5,C 4) -167.91 0.000019 -0.34 -168.25
102. D(C 9,C 8,C 5,H 16) 70.47 -0.000026 -0.32 70.15
103. D(C 9,C 8,C 5,C 6) -172.48 -0.000060 -0.27 -172.75
104. D(C 9,C 8,C 5,C 4) -44.07 0.000041 -0.37 -44.44
105. D(H 22,C 9,C 8,H 21) -0.23 -0.000124 0.73 0.50
106. D(H 22,C 9,C 8,H 20) -116.98 -0.000058 0.69 -116.29
107. D(H 22,C 9,C 8,C 5) 120.16 -0.000080 0.68 120.84
108. D(C 2,C 9,C 8,H 20) 122.81 0.000042 0.54 123.34
109. D(C 2,C 9,C 8,C 5) -0.06 0.000020 0.53 0.47
110. D(H 22,C 9,C 2,H 13) 168.09 -0.000036 -0.37 167.72
111. D(H 22,C 9,C 2,C 3) -77.32 -0.000089 -0.42 -77.73
112. D(C 2,C 9,C 8,H 21) -120.45 -0.000023 0.58 -119.87
113. D(H 22,C 9,C 2,C 1) 50.98 -0.000008 -0.35 50.63
114. D(C 8,C 9,C 2,H 13) -70.47 0.000004 -0.32 -70.78
115. D(C 8,C 9,C 2,C 3) 44.13 -0.000049 -0.37 43.76
116. D(C 8,C 9,C 2,C 1) 172.42 0.000032 -0.30 172.13
----------------------------------------------------------------------------
Geometry step timings:
Preparation and reading OPT file: 0.000 s ( 0.336 %)
Internal coordinates : 0.000 s ( 0.395 %)
B/P matrices and projection : 0.001 s (16.864 %)
Hessian update/contruction : 0.000 s ( 4.897 %)
Making the step : 0.001 s (14.139 %)
Converting the step to Cartesian: 0.000 s ( 1.323 %)
Storing new data : 0.000 s ( 0.355 %)
Checking convergence : 0.000 s ( 0.494 %)
Final printing : 0.003 s (61.197 %)
Total time : 0.005 s
Time for energy+gradient : 4.880 s
Time for complete geometry iter : 5.506 s
*************************************************************
* GEOMETRY OPTIMIZATION CYCLE 14 *
*************************************************************
---------------------------------
CARTESIAN COORDINATES (ANGSTROEM)
---------------------------------
C -3.701082 0.714475 0.032772
C -2.785309 0.149796 -0.772574
C -1.288750 0.144471 -0.590056
C -0.686614 -1.237108 -0.733139
C 0.633139 -1.394408 -0.511606
C 1.454995 -0.182170 -0.127183
C 2.890288 -0.524842 0.181434
C 3.600196 -0.159252 1.262344
C 0.724900 0.617508 0.978716
C -0.791540 0.803701 0.719607
H -4.774473 0.661351 -0.206188
H -3.427105 1.251003 0.954701
H -3.134836 -0.372521 -1.682857
H -0.871499 0.754103 -1.433691
H -1.332337 -2.088135 -1.004915
H 1.119100 -2.380359 -0.593320
H 1.482625 0.476234 -1.034533
H 3.387164 -1.141664 -0.590768
H 4.651881 -0.463743 1.378002
H 3.173351 0.454573 2.071004
H 1.223487 1.601147 1.097764
H 0.873642 0.075614 1.935087
H -1.367854 0.358873 1.556477
H -1.053371 1.881351 0.699887
----------------------------
CARTESIAN COORDINATES (A.U.)
----------------------------
NO LB ZA FRAG MASS X Y Z
0 C 6.0000 0 12.011 -6.994030 1.350163 0.061930
1 C 6.0000 0 12.011 -5.263471 0.283072 -1.459953
2 C 6.0000 0 12.011 -2.435384 0.273010 -1.115044
3 C 6.0000 0 12.011 -1.297513 -2.337795 -1.385432
4 C 6.0000 0 12.011 1.196458 -2.635050 -0.966794
5 C 6.0000 0 12.011 2.749542 -0.344251 -0.240341
6 C 6.0000 0 12.011 5.461853 -0.991807 0.342860
7 C 6.0000 0 12.011 6.803385 -0.300942 2.385484
8 C 6.0000 0 12.011 1.369863 1.166920 1.849506
9 C 6.0000 0 12.011 -1.495794 1.518774 1.359860
10 H 1.0000 0 1.008 -9.022447 1.249773 -0.389638
11 H 1.0000 0 1.008 -6.476289 2.364053 1.804123
12 H 1.0000 0 1.008 -5.923981 -0.703963 -3.180138
13 H 1.0000 0 1.008 -1.646895 1.425048 -2.709284
14 H 1.0000 0 1.008 -2.517751 -3.946004 -1.899014
15 H 1.0000 0 1.008 2.114792 -4.498226 -1.121213
16 H 1.0000 0 1.008 2.801756 0.899952 -1.954985
17 H 1.0000 0 1.008 6.400812 -2.157433 -1.116390
18 H 1.0000 0 1.008 8.790781 -0.876347 2.604046
19 H 1.0000 0 1.008 5.996764 0.859018 3.913630
20 H 1.0000 0 1.008 2.312056 3.025729 2.074474
21 H 1.0000 0 1.008 1.650945 0.142889 3.656784
22 H 1.0000 0 1.008 -2.584869 0.678172 2.941316
23 H 1.0000 0 1.008 -1.990583 3.555239 1.322595
--------------------------------
INTERNAL COORDINATES (ANGSTROEM)
--------------------------------
C 0 0 0 0.000000000000 0.00000000 0.00000000
C 1 0 0 1.343906430340 0.00000000 0.00000000
C 2 1 0 1.507657621159 127.25381229 0.00000000
C 3 2 1 1.513869202137 112.74305483 130.53735769
C 4 3 2 1.347430082252 118.72303283 184.02318819
C 5 4 3 1.514183256975 118.67905528 0.09325802
C 6 5 4 1.507559148901 112.75248573 176.01680628
C 7 6 5 1.343872127305 127.28303736 229.71335127
C 6 5 4 1.547751744318 109.81662561 46.55634343
C 3 2 1 1.548230224685 114.81474029 3.59935604
H 1 2 3 1.100951066881 120.93232837 179.52465403
H 1 2 3 1.101307285683 122.46811120 359.66099060
H 2 1 3 1.106163420693 118.43917210 180.38255784
H 3 2 1 1.121369535855 106.04271129 246.20231526
H 4 3 2 1.102300809281 119.66223034 3.46840081
H 5 4 3 1.102240426302 121.60528780 179.42774495
H 6 5 4 1.121402857422 106.14079491 291.64513731
H 7 6 5 1.106187532679 114.29834517 50.11299848
H 8 7 6 1.100968930323 120.92167711 180.51526765
H 8 7 6 1.101320985083 122.51163939 0.36318662
H 9 6 5 1.109192532936 108.83463634 191.75005071
H 9 6 5 1.109241690520 107.48082633 77.03852567
H 10 3 2 1.109216384043 107.49361091 50.62846657
H 10 3 2 1.109177902752 108.83502577 295.91159890
---------------------------
INTERNAL COORDINATES (A.U.)
---------------------------
C 0 0 0 0.000000000000 0.00000000 0.00000000
C 1 0 0 2.539615102958 0.00000000 0.00000000
C 2 1 0 2.849060007709 127.25381229 0.00000000
C 3 2 1 2.860798194616 112.74305483 130.53735769
C 4 3 2 2.546273840063 118.72303283 184.02318819
C 5 4 3 2.861391672252 118.67905528 0.09325802
C 6 5 4 2.848873922110 112.75248573 176.01680628
C 7 6 5 2.539550279616 127.28303736 229.71335127
C 6 5 4 2.924826920059 109.81662561 46.55634343
C 3 2 1 2.925731116914 114.81474029 3.59935604
H 1 2 3 2.080496003254 120.93232837 179.52465403
H 1 2 3 2.081169159232 122.46811120 359.66099060
H 2 1 3 2.090345924471 118.43917210 180.38255784
H 3 2 1 2.119081317688 106.04271129 246.20231526
H 4 3 2 2.083046646740 119.66223034 3.46840081
H 5 4 3 2.082932539446 121.60528780 179.42774495
H 6 5 4 2.119144286325 106.14079491 291.64513731
H 7 6 5 2.090391489522 114.29834517 50.11299848
H 8 7 6 2.080529760266 120.92167711 180.51526765
H 8 7 6 2.081195047347 122.51163939 0.36318662
H 9 6 5 2.096070117039 108.83463634 191.75005071
H 9 6 5 2.096163011410 107.48082633 77.03852567
H 10 3 2 2.096115189099 107.49361091 50.62846657
H 10 3 2 2.096042469998 108.83502577 295.91159890
************************************************************
* 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 ... 4735
Total number of primitive shell pairs ... 18317
Primitive shell pairs kept ... 11871
la=0 lb=0: 1566 shell pairs
la=1 lb=0: 1782 shell pairs
la=1 lb=1: 530 shell pairs
la=2 lb=0: 516 shell pairs
la=2 lb=1: 294 shell pairs
la=2 lb=2: 47 shell pairs
Checking whether 4 symmetric matrices of dimension 210 fit in memory
:Max Core in MB = 4096.00
MB in use = 9.67
MB left = 4086.33
MB needed = 0.68
Data fit in memory = YES
Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.0 sec)
Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 498.582023934091 Eh
Diagonalization of the overlap matrix:
Smallest eigenvalue ... 5.340e-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 ... 104616
Total number of batches ... 1646
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: 27.6 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: 12.6 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 -388.6062182313028757 0.00e+00 3.10e-04 2.21e-03 2.11e-04 0.1
*** Restarting incremental Fock matrix formation ***
2 -388.6062651492763393 -4.69e-05 1.36e-04 8.78e-04 2.08e-04 0.1
3 -388.6062696106652652 -4.46e-06 2.65e-05 2.00e-04 4.63e-05 0.1
4 -388.6062694322304765 1.78e-07 1.75e-05 1.69e-04 1.32e-04 0.1
5 -388.6062696499270146 -2.18e-07 1.04e-05 9.26e-05 1.45e-05 0.1
6 -388.6062696383040134 1.16e-08 5.61e-06 3.98e-05 1.44e-05 0.1
7 -388.6062696558997800 -1.76e-08 2.90e-06 2.54e-05 4.58e-06 0.1
8 -388.6062696571596575 -1.26e-09 1.61e-06 1.51e-05 1.08e-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 : -388.60626965707405 Eh -10574.51420 eV
Components:
Nuclear Repulsion : 498.58202393409130 Eh 13567.10661 eV
Electronic Energy : -887.18829359116535 Eh -24141.62080 eV
One Electron Energy: -1511.28934239476666 Eh -41124.27372 eV
Two Electron Energy: 624.10104880360132 Eh 16982.65292 eV
Virial components:
Potential Energy : -772.48756909285066 Eh -21020.45541 eV
Kinetic Energy : 383.88129943577655 Eh 10445.94122 eV
Virial Ratio : 2.01230841467986
DFT components:
N(Alpha) : 37.000027958363 electrons
N(Beta) : 37.000027958363 electrons
N(Total) : 74.000055916725 electrons
E(X) : -56.310558598314 Eh
E(C) : -2.428389518727 Eh
E(XC) : -58.738948117041 Eh
---------------
SCF CONVERGENCE
---------------
Last Energy change ... 1.2599e-09 Tolerance : 1.0000e-08
Last MAX-Density change ... 1.5095e-05 Tolerance : 1.0000e-07
Last RMS-Density change ... 1.6122e-06 Tolerance : 5.0000e-09
Last DIIS Error ... 2.5860e-03 Tolerance : 5.0000e-07
Last Orbital Gradient ... 1.0797e-05 Tolerance : 1.0000e-05
Last Orbital Rotation ... 1.5358e-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 -0.024387660
------------------------- ----------------
------------------------- --------------------
FINAL SINGLE POINT ENERGY -388.630657317440
------------------------- --------------------
************************************************************
* 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 : -0.000503764 0.000140216 0.000050313
2 C : -0.000439930 0.000038722 -0.000184807
3 C : -0.000188452 0.000045873 -0.000164784
4 C : -0.000107606 -0.000395286 -0.000255593
5 C : 0.000090994 -0.000418783 -0.000222059
6 C : 0.000236666 -0.000004782 -0.000092810
7 C : 0.000472630 -0.000069215 -0.000031652
8 C : 0.000478667 0.000022760 0.000215598
9 C : 0.000098005 0.000254831 0.000285812
10 C : -0.000123522 0.000283155 0.000247129
11 H : -0.000089044 0.000013408 0.000004463
12 H : -0.000127532 0.000034228 0.000024197
13 H : -0.000104528 -0.000002064 -0.000057602
14 H : -0.000054670 0.000033944 -0.000088504
15 H : -0.000029761 -0.000143250 -0.000055696
16 H : 0.000012484 -0.000148321 -0.000048699
17 H : 0.000086540 0.000017236 -0.000064489
18 H : 0.000114245 -0.000027763 -0.000021066
19 H : 0.000083394 -0.000007171 0.000033423
20 H : 0.000117085 0.000004860 0.000065494
21 H : 0.000019017 0.000124415 0.000069502
22 H : 0.000007667 0.000033876 0.000118067
23 H : -0.000037592 0.000040182 0.000110038
24 H : -0.000010991 0.000128928 0.000063726
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 ... 0.0014643307
RMS gradient ... 0.0001725730
MAX gradient ... 0.0005037645
------------------
CARTESIAN GRADIENT
------------------
1 C : 0.000124383 -0.000037616 -0.000056878
2 C : 0.000144583 0.000034588 0.000054192
3 C : -0.000226388 -0.000389151 -0.000166735
4 C : -0.000019520 0.000217597 0.000010907
5 C : 0.000075736 0.000029468 0.000010610
6 C : 0.000215307 -0.000243124 -0.000052124
7 C : -0.000129823 0.000096873 0.000005765
8 C : -0.000118607 -0.000003411 -0.000123705
9 C : -0.000076407 0.000041191 -0.000050618
10 C : -0.000060841 0.000068191 0.000035072
11 H : -0.000014632 0.000013157 0.000027897
12 H : -0.000087087 0.000007936 0.000019837
13 H : -0.000041533 0.000000464 0.000021365
14 H : 0.000063105 0.000067496 0.000055327
15 H : 0.000019059 -0.000009040 0.000002277
16 H : -0.000055823 -0.000002050 -0.000018497
17 H : -0.000053779 0.000058850 0.000016108
18 H : 0.000020633 0.000001461 0.000016216
19 H : 0.000011045 0.000028595 0.000031779
20 H : 0.000089318 -0.000016059 0.000047816
21 H : -0.000002466 0.000005697 0.000038141
22 H : 0.000051258 0.000031730 0.000029176
23 H : -0.000067377 -0.000022535 -0.000040856
24 H : 0.000139855 0.000019692 0.000086928
Difference to translation invariance:
: 0.0000000000 -0.0000000000 -0.0000000000
Difference to rotation invariance:
: 0.0003662304 0.0002820859 0.0003235615
Norm of the Cartesian gradient ... 0.0007749876
RMS gradient ... 0.0000913332
MAX gradient ... 0.0003891508
-------
TIMINGS
-------
Total SCF gradient time .... 0.815 sec
Densities .... 0.001 sec ( 0.1%)
One electron gradient .... 0.046 sec ( 5.6%)
RI-J Coulomb gradient .... 0.180 sec ( 22.1%)
XC gradient .... 0.553 sec ( 67.8%)
Maximum memory used throughout the entire SCFGRAD-calculation: 32.3 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 .... -388.630657317 Eh
Current gradient norm .... 0.000774988 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 .... 0.999949559
Lowest eigenvalues of augmented Hessian:
-0.000002236 0.000690139 0.004476239 0.013451116 0.015904812
Length of the computed step .... 0.010044414
The final length of the internal step .... 0.010044414
Converting the step to Cartesian space:
Initial RMS(Int)= 0.0009326005
Transforming coordinates:
Iter 0: RMS(Cart)= 0.0029601709 RMS(Int)= 0.0009323928
done
Storing new coordinates .... done
The predicted energy change is .... -0.000001118
Previously predicted energy change .... -0.000003119
Actually observed energy change .... -0.000004127
Ratio of predicted to observed change .... 1.323227614
New trust radius .... 0.450000000
.--------------------.
----------------------|Geometry convergence|-------------------------
Item value Tolerance Converged
---------------------------------------------------------------------
Energy change -0.0000041273 0.0000050000 YES
RMS gradient 0.0000503561 0.0001000000 YES
MAX gradient 0.0002063890 0.0003000000 YES
RMS step 0.0009326005 0.0020000000 YES
MAX step 0.0035526106 0.0040000000 YES
-------------------------------------------------------------------------
........................................................
Max(Bonds) 0.0004 Max(Angles) 0.06
Max(Dihed) 0.20 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) 1.3439 -0.000033 0.0000 1.3439
2. B(C 2,C 1) 1.5077 -0.000135 0.0002 1.5078
3. B(C 3,C 2) 1.5139 -0.000159 0.0003 1.5141
4. B(C 4,C 3) 1.3474 0.000015 0.0000 1.3474
5. B(C 5,C 4) 1.5142 -0.000042 0.0001 1.5143
6. B(C 6,C 5) 1.5076 -0.000148 0.0002 1.5077
7. B(C 7,C 6) 1.3439 -0.000038 0.0000 1.3439
8. B(C 8,C 5) 1.5478 0.000061 -0.0002 1.5475
9. B(C 9,C 8) 1.5496 -0.000001 -0.0001 1.5495
10. B(C 9,C 2) 1.5482 0.000098 -0.0004 1.5478
11. B(H 10,C 0) 1.1010 0.000007 -0.0000 1.1009
12. B(H 11,C 0) 1.1013 -0.000003 -0.0000 1.1013
13. B(H 12,C 1) 1.1062 -0.000003 -0.0000 1.1061
14. B(H 13,C 2) 1.1214 0.000019 -0.0000 1.1213
15. B(H 14,C 3) 1.1023 -0.000003 -0.0000 1.1023
16. B(H 15,C 4) 1.1022 -0.000019 -0.0000 1.1022
17. B(H 16,C 5) 1.1214 0.000017 -0.0000 1.1214
18. B(H 17,C 6) 1.1062 -0.000003 -0.0000 1.1062
19. B(H 18,C 7) 1.1010 0.000006 -0.0000 1.1010
20. B(H 19,C 7) 1.1013 -0.000007 -0.0000 1.1013
21. B(H 20,C 8) 1.1092 0.000010 -0.0000 1.1092
22. B(H 21,C 8) 1.1092 0.000014 -0.0000 1.1092
23. B(H 22,C 9) 1.1092 0.000008 0.0000 1.1092
24. B(H 23,C 9) 1.1092 -0.000012 0.0001 1.1092
25. A(C 1,C 0,H 10) 120.93 -0.000018 -0.00 120.93
26. A(H 10,C 0,H 11) 116.60 -0.000083 0.04 116.64
27. A(C 1,C 0,H 11) 122.47 0.000100 -0.04 122.43
28. A(C 0,C 1,H 12) 118.44 -0.000066 0.03 118.47
29. A(C 2,C 1,H 12) 114.31 0.000025 -0.02 114.29
30. A(C 0,C 1,C 2) 127.25 0.000041 -0.02 127.24
31. A(C 9,C 2,H 13) 106.58 -0.000064 0.03 106.61
32. A(C 3,C 2,C 9) 109.93 -0.000009 0.01 109.94
33. A(C 1,C 2,H 13) 106.04 0.000039 -0.01 106.03
34. A(C 3,C 2,H 13) 106.08 0.000000 -0.01 106.07
35. A(C 1,C 2,C 9) 114.81 -0.000039 0.01 114.83
36. A(C 1,C 2,C 3) 112.74 0.000069 -0.03 112.71
37. A(C 4,C 3,H 14) 121.61 -0.000051 0.02 121.64
38. A(C 2,C 3,C 4) 118.72 0.000059 -0.02 118.71
39. A(C 2,C 3,H 14) 119.66 -0.000008 -0.01 119.65
40. A(C 5,C 4,H 15) 119.71 0.000065 -0.03 119.68
41. A(C 3,C 4,H 15) 121.61 -0.000053 0.02 121.63
42. A(C 3,C 4,C 5) 118.68 -0.000011 0.01 118.69
43. A(C 4,C 5,C 8) 109.82 -0.000024 0.02 109.84
44. A(C 8,C 5,H 16) 106.64 -0.000040 0.01 106.66
45. A(C 6,C 5,H 16) 106.00 0.000015 0.00 106.00
46. A(C 4,C 5,H 16) 106.14 -0.000002 0.02 106.16
47. A(C 4,C 5,C 6) 112.75 0.000083 -0.05 112.70
48. A(C 6,C 5,C 8) 114.85 -0.000036 0.00 114.85
49. A(C 7,C 6,H 17) 118.42 -0.000052 0.03 118.44
50. A(C 5,C 6,H 17) 114.30 0.000007 -0.02 114.28
51. A(C 5,C 6,C 7) 127.28 0.000045 -0.01 127.27
52. A(C 6,C 7,H 19) 122.51 0.000109 -0.04 122.47
53. A(C 6,C 7,H 18) 120.92 -0.000008 -0.01 120.92
54. A(H 18,C 7,H 19) 116.57 -0.000101 0.05 116.61
55. A(C 5,C 8,C 9) 113.84 0.000016 -0.01 113.83
56. A(H 20,C 8,H 21) 106.29 -0.000050 0.04 106.32
57. A(C 9,C 8,H 21) 109.52 0.000065 -0.04 109.48
58. A(C 5,C 8,H 21) 107.48 -0.000019 0.00 107.48
59. A(C 9,C 8,H 20) 110.56 -0.000028 0.00 110.57
60. A(C 5,C 8,H 20) 108.83 0.000011 0.00 108.84
61. A(C 2,C 9,C 8) 113.86 -0.000025 0.02 113.89
62. A(H 22,C 9,H 23) 106.28 0.000036 -0.03 106.26
63. A(C 8,C 9,H 23) 110.53 -0.000206 0.05 110.58
64. A(C 2,C 9,H 23) 108.84 0.000174 -0.06 108.78
65. A(C 8,C 9,H 22) 109.52 0.000070 -0.04 109.47
66. A(C 2,C 9,H 22) 107.49 -0.000039 0.05 107.54
67. D(H 12,C 1,C 0,H 10) -0.09 -0.000009 0.01 -0.08
68. D(C 2,C 1,C 0,H 11) -0.34 0.000007 0.02 -0.32
69. D(C 2,C 1,C 0,H 10) 179.52 0.000003 0.02 179.55
70. D(H 12,C 1,C 0,H 11) -179.96 -0.000005 0.01 -179.95
71. D(C 3,C 2,C 1,C 0) 130.54 0.000003 -0.17 130.37
72. D(C 9,C 2,C 1,C 0) 3.60 -0.000012 -0.17 3.43
73. D(H 13,C 2,C 1,C 0) -113.80 0.000063 -0.20 -114.00
74. D(C 9,C 2,C 1,H 12) -176.77 0.000000 -0.16 -176.93
75. D(C 3,C 2,C 1,H 12) -49.83 0.000015 -0.16 -49.99
76. D(H 14,C 3,C 2,C 9) 132.96 -0.000008 0.06 133.02
77. D(H 14,C 3,C 2,C 1) 3.47 -0.000004 0.06 3.53
78. D(C 4,C 3,C 2,C 1) -175.98 0.000004 0.02 -175.96
79. D(C 4,C 3,C 2,C 9) -46.48 -0.000000 0.02 -46.46
80. D(C 4,C 3,C 2,H 13) 68.38 -0.000079 0.06 68.44
81. D(C 5,C 4,C 3,C 2) 0.09 -0.000005 0.02 0.11
82. D(H 15,C 4,C 3,H 14) -0.01 0.000002 -0.01 -0.01
83. D(H 15,C 4,C 3,C 2) 179.43 -0.000006 0.03 179.46
84. D(C 5,C 4,C 3,H 14) -179.34 0.000003 -0.03 -179.37
85. D(C 8,C 5,C 4,H 15) -132.79 0.000003 -0.06 -132.85
86. D(C 8,C 5,C 4,C 3) 46.56 0.000001 -0.04 46.52
87. D(C 6,C 5,C 4,H 15) -3.33 0.000001 -0.08 -3.41
88. D(H 16,C 5,C 4,C 3) -68.35 0.000060 -0.07 -68.43
89. D(C 6,C 5,C 4,C 3) 176.02 -0.000000 -0.06 175.96
90. D(H 17,C 6,C 5,C 8) 176.94 0.000004 0.10 177.04
91. D(H 17,C 6,C 5,C 4) 50.11 -0.000005 0.11 50.22
92. D(C 7,C 6,C 5,H 16) 114.00 -0.000051 0.14 114.14
93. D(C 7,C 6,C 5,C 8) -3.46 0.000009 0.12 -3.34
94. D(C 7,C 6,C 5,C 4) -130.29 -0.000000 0.14 -130.15
95. D(H 19,C 7,C 6,C 5) 0.36 0.000004 -0.04 0.33
96. D(H 18,C 7,C 6,H 17) 0.10 0.000009 -0.01 0.09
97. D(H 18,C 7,C 6,C 5) -179.48 0.000004 -0.03 -179.52
98. D(H 19,C 7,C 6,H 17) 179.95 0.000009 -0.01 179.94
99. D(H 20,C 8,C 5,H 16) -53.66 -0.000007 0.06 -53.60
100. D(H 20,C 8,C 5,C 6) 63.44 -0.000035 0.08 63.51
101. D(H 20,C 8,C 5,C 4) -168.25 0.000028 0.03 -168.22
102. D(C 9,C 8,C 5,H 16) 70.16 -0.000023 0.06 70.22
103. D(C 9,C 8,C 5,C 6) -172.75 -0.000052 0.08 -172.67
104. D(C 9,C 8,C 5,C 4) -44.44 0.000012 0.03 -44.41
105. D(H 22,C 9,C 8,H 21) 0.50 -0.000044 0.07 0.57
106. D(H 22,C 9,C 8,H 20) -116.29 -0.000006 0.05 -116.24
107. D(H 22,C 9,C 8,C 5) 120.84 -0.000010 0.04 120.88
108. D(C 2,C 9,C 8,H 20) 123.34 0.000011 -0.00 123.34
109. D(C 2,C 9,C 8,C 5) 0.47 0.000007 -0.00 0.47
110. D(H 22,C 9,C 2,H 13) 167.72 -0.000023 -0.02 167.70
111. D(H 22,C 9,C 2,C 3) -77.74 -0.000061 -0.01 -77.75
112. D(C 2,C 9,C 8,H 21) -119.87 -0.000026 0.02 -119.84
113. D(H 22,C 9,C 2,C 1) 50.63 -0.000007 -0.03 50.59
114. D(C 8,C 9,C 2,H 13) -70.78 0.000022 -0.03 -70.81
115. D(C 8,C 9,C 2,C 3) 43.76 -0.000017 -0.02 43.75
116. D(C 8,C 9,C 2,C 1) 172.13 0.000038 -0.04 172.09
----------------------------------------------------------------------------
Geometry step timings:
Preparation and reading OPT file: 0.000 s ( 0.333 %)
Internal coordinates : 0.000 s ( 0.411 %)
B/P matrices and projection : 0.001 s (16.735 %)
Hessian update/contruction : 0.000 s ( 4.893 %)
Making the step : 0.001 s (14.758 %)
Converting the step to Cartesian: 0.000 s ( 1.311 %)
Storing new data : 0.000 s ( 0.431 %)
Checking convergence : 0.000 s ( 0.431 %)
Final printing : 0.003 s (60.697 %)
Total time : 0.005 s
*******************************************************
*** FINAL ENERGY EVALUATION AT THE STATIONARY POINT ***
*** (AFTER 14 CYCLES) ***
*******************************************************
---------------------------------
CARTESIAN COORDINATES (ANGSTROEM)
---------------------------------
C -3.701044 0.711934 0.034937
C -2.785436 0.149691 -0.772329
C -1.288611 0.145244 -0.590529
C -0.686525 -1.236704 -0.733107
C 0.633309 -1.393608 -0.511752
C 1.455221 -0.181173 -0.127770
C 2.890170 -0.525197 0.181811
C 3.598990 -0.161687 1.264153
C 0.725398 0.619536 0.977263
C -0.790912 0.805397 0.718013
H -4.774567 0.658252 -0.203227
H -3.426086 1.246730 0.957540
H -3.134685 -0.371104 -1.683559
H -0.872237 0.753949 -1.435216
H -1.332366 -2.087591 -1.004944
H 1.119888 -2.379236 -0.593443
H 1.483936 0.476590 -1.035537
H 3.387103 -1.141352 -0.590868
H 4.650201 -0.467401 1.380711
H 3.171018 0.451551 2.072637
H 1.223995 1.603269 1.095320
H 0.873436 0.078183 1.934023
H -1.366462 0.361888 1.556116
H -1.053735 1.882835 0.696722
----------------------------
CARTESIAN COORDINATES (A.U.)
----------------------------
NO LB ZA FRAG MASS X Y Z
0 C 6.0000 0 12.011 -6.993960 1.345360 0.066021
1 C 6.0000 0 12.011 -5.263711 0.282874 -1.459490
2 C 6.0000 0 12.011 -2.435121 0.274471 -1.115937
3 C 6.0000 0 12.011 -1.297344 -2.337032 -1.385372
4 C 6.0000 0 12.011 1.196781 -2.633537 -0.967072
5 C 6.0000 0 12.011 2.749969 -0.342367 -0.241450
6 C 6.0000 0 12.011 5.461629 -0.992478 0.343572
7 C 6.0000 0 12.011 6.801105 -0.305543 2.388903
8 C 6.0000 0 12.011 1.370803 1.170753 1.846759
9 C 6.0000 0 12.011 -1.494606 1.521981 1.356847
10 H 1.0000 0 1.008 -9.022624 1.243916 -0.384043
11 H 1.0000 0 1.008 -6.474364 2.355978 1.809489
12 H 1.0000 0 1.008 -5.923695 -0.701285 -3.181465
13 H 1.0000 0 1.008 -1.648290 1.424758 -2.712166
14 H 1.0000 0 1.008 -2.517807 -3.944975 -1.899069
15 H 1.0000 0 1.008 2.116282 -4.496104 -1.121444
16 H 1.0000 0 1.008 2.804233 0.900624 -1.956882
17 H 1.0000 0 1.008 6.400697 -2.156842 -1.116578
18 H 1.0000 0 1.008 8.787607 -0.883261 2.609165
19 H 1.0000 0 1.008 5.992355 0.853307 3.916717
20 H 1.0000 0 1.008 2.313015 3.029739 2.069854
21 H 1.0000 0 1.008 1.650554 0.147745 3.654775
22 H 1.0000 0 1.008 -2.582238 0.683869 2.940632
23 H 1.0000 0 1.008 -1.991270 3.558043 1.316614
--------------------------------
INTERNAL COORDINATES (ANGSTROEM)
--------------------------------
C 0 0 0 0.000000000000 0.00000000 0.00000000
C 1 0 0 1.343924654620 0.00000000 0.00000000
C 2 1 0 1.507831931394 127.23824542 0.00000000
C 3 2 1 1.514138904185 112.71066088 130.36951005
C 4 3 2 1.347434421066 118.70552075 184.04370166
C 5 4 3 1.514258832175 118.69093162 0.10928088
C 6 5 4 1.507737040399 112.70283741 175.95722714
C 7 6 5 1.343886047293 127.27392768 229.84903800
C 6 5 4 1.547537650556 109.83850641 46.51809237
C 3 2 1 1.547833079750 114.82647548 3.43225332
H 1 2 3 1.100933828150 120.92985196 179.54578804
H 1 2 3 1.101274700367 122.43108190 359.68049724
H 2 1 3 1.106137986242 118.46995680 180.37346862
H 3 2 1 1.121332402308 106.03259387 245.99888734
H 4 3 2 1.102276518261 119.65524431 3.52898394
H 5 4 3 1.102222760747 121.62538015 179.46017972
H 6 5 4 1.121391360967 106.15716725 291.57271480
H 7 6 5 1.106174311684 114.28145238 50.22509981
H 8 7 6 1.100950958930 120.91504198 180.48062751
H 8 7 6 1.101302547424 122.47258234 0.32632537
H 9 6 5 1.109173683609 108.83835599 191.77653919
H 9 6 5 1.109220040994 107.48477675 77.01667254
H 10 3 2 1.109222728097 107.54122107 50.59384681
H 10 3 2 1.109234676450 108.77555649 295.91425012
---------------------------
INTERNAL COORDINATES (A.U.)
---------------------------
C 0 0 0 0.000000000000 0.00000000 0.00000000
C 1 0 0 2.539649541857 0.00000000 0.00000000
C 2 1 0 2.849389406317 127.23824542 0.00000000
C 3 2 1 2.861307857625 112.71066088 130.36951005
C 4 3 2 2.546282039233 118.70552075 184.04370166
C 5 4 3 2.861534488681 118.69093162 0.10928088
C 6 5 4 2.849210088322 112.70283741 175.95722714
C 7 6 5 2.539576584581 127.27392768 229.84903800
C 6 5 4 2.924422341482 109.83850641 46.51809237
C 3 2 1 2.924980621751 114.82647548 3.43225332
H 1 2 3 2.080463426772 120.92985196 179.54578804
H 1 2 3 2.081107581909 122.43108190 359.68049724
H 2 1 3 2.090297860324 118.46995680 180.37346862
H 3 2 1 2.119011145453 106.03259387 245.99888734
H 4 3 2 2.083000743365 119.65524431 3.52898394
H 5 4 3 2.082899156387 121.62538015 179.46017972
H 6 5 4 2.119122561173 106.15716725 291.57271480
H 7 6 5 2.090366505462 114.28145238 50.22509981
H 8 7 6 2.080495799256 120.91504198 180.48062751
H 8 7 6 2.081160205220 122.47258234 0.32632537
H 9 6 5 2.096034496973 108.83835599 191.77653919
H 9 6 5 2.096122099736 107.48477675 77.01667254
H 10 3 2 2.096127177624 107.54122107 50.59384681
H 10 3 2 2.096149756739 108.77555649 295.91425012
---------------------
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 -
/ \
| | | _ _ __ _____ __ __
| | | | | | | / \ | _ \ | | / |
\ \/ | | | | / \ | | | | | | / /
/ \ \ | |__| | / /\ \ | |_| | | |/ /
| | | | __ | / /__\ \ | / | \
| | | | | | | | __ | | \ | |\ \
\ / | | | | | | | | | |\ \ | | \ \
\___/ |_| |_| |__| |__| |_| \__\ |__| \__/
- 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 ... 4735
Total number of primitive shell pairs ... 18317
Primitive shell pairs kept ... 11870
la=0 lb=0: 1566 shell pairs
la=1 lb=0: 1782 shell pairs
la=1 lb=1: 530 shell pairs
la=2 lb=0: 516 shell pairs
la=2 lb=1: 294 shell pairs
la=2 lb=2: 47 shell pairs
Checking whether 4 symmetric matrices of dimension 210 fit in memory
:Max Core in MB = 4096.00
MB in use = 9.67
MB left = 4086.33
MB needed = 0.68
Data fit in memory = YES
Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.0 sec)
Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 498.597750575842 Eh
Diagonalization of the overlap matrix:
Smallest eigenvalue ... 5.335e-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 ... 104617
Total number of batches ... 1646
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: 27.6 MB
************************************************************
* Program running with 10 parallel MPI-processes *
* working on a common directory *
************************************************************
-------------------------------------------------------------------------------
ORCA GUESS
Start orbitals & Density for SCF / CASSCF
-------------------------------------------------------------------------------
------------
SCF SETTINGS
------------
Hamiltonian:
Density Functional Method .... DFT(GTOs)
Exchange Functional Exchange .... PBE
PBE kappa parameter XKappa .... 0.804000
PBE mue parameter XMuePBE .... 0.219520
Correlation Functional Correlation .... PBE
PBE beta parameter CBetaPBE .... 0.066725
LDA part of GGA corr. LDAOpt .... PW91-LDA
Gradients option PostSCFGGA .... off
NL short-range parameter .... 6.400000
RI-approximation to the Coulomb term is turned on
Number of AuxJ basis functions .... 644
General Settings:
Integral files IntName .... orca
Hartree-Fock type HFTyp .... RHF
Total Charge Charge .... 0
Multiplicity Mult .... 1
Number of Electrons NEL .... 74
Basis Dimension Dim .... 210
Nuclear Repulsion ENuc .... 498.5977505758 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: 12.6 MB
************************************************************
* Program running with 10 parallel MPI-processes *
* working on a common directory *
************************************************************
-------------------------------------------------------------------------------------------
ORCA LEAN-SCF
memory conserving SCF solver
-------------------------------------------------------------------------------------------
----------------------------------------D-I-I-S--------------------------------------------
Iteration Energy (Eh) Delta-E RMSDP MaxDP DIISErr Damp Time(sec)
-------------------------------------------------------------------------------------------
*** Starting incremental Fock matrix formation ***
*** Initializing SOSCF ***
---------------------------------------S-O-S-C-F--------------------------------------
Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec)
--------------------------------------------------------------------------------------
1 -388.6062619242664482 0.00e+00 9.86e-05 7.53e-04 1.36e-04 0.1
*** Restarting incremental Fock matrix formation ***
2 -388.6062686936612067 -6.77e-06 5.27e-05 3.09e-04 1.33e-04 0.1
3 -388.6062693893555320 -6.96e-07 1.71e-05 1.46e-04 3.52e-05 0.1
4 -388.6062693046087020 8.47e-08 1.22e-05 1.18e-04 8.94e-05 0.1
5 -388.6062694119582943 -1.07e-07 5.54e-06 4.30e-05 8.50e-06 0.1
6 -388.6062694024176949 9.54e-09 3.37e-06 2.87e-05 1.14e-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 : -388.60626941231402 Eh -10574.51419 eV
Components:
Nuclear Repulsion : 498.59775057584164 Eh 13567.53455 eV
Electronic Energy : -887.20401998815566 Eh -24142.04874 eV
One Electron Energy: -1511.32117271591346 Eh -41125.13987 eV
Two Electron Energy: 624.11715272775780 Eh 16983.09113 eV
Virial components:
Potential Energy : -772.48788891317020 Eh -21020.46412 eV
Kinetic Energy : 383.88161950085617 Eh 10445.94993 eV
Virial Ratio : 2.01230757002016
DFT components:
N(Alpha) : 37.000030401834 electrons
N(Beta) : 37.000030401834 electrons
N(Total) : 74.000060803669 electrons
E(X) : -56.310649749950 Eh
E(C) : -2.428401282901 Eh
E(XC) : -58.739051032852 Eh
---------------
SCF CONVERGENCE
---------------
Last Energy change ... -9.5406e-09 Tolerance : 1.0000e-08
Last MAX-Density change ... 2.8703e-05 Tolerance : 1.0000e-07
Last RMS-Density change ... 3.3750e-06 Tolerance : 5.0000e-09
Last DIIS Error ... 8.5646e-04 Tolerance : 5.0000e-07
Last Orbital Gradient ... 1.1400e-05 Tolerance : 1.0000e-05
Last Orbital Rotation ... 1.1825e-05 Tolerance : 1.0000e-05
----------------
ORBITAL ENERGIES
----------------
NO OCC E(Eh) E(eV)
0 2.0000 -9.911415 -269.7033
1 2.0000 -9.911345 -269.7014
2 2.0000 -9.901654 -269.4377
3 2.0000 -9.901619 -269.4368
4 2.0000 -9.898175 -269.3430
5 2.0000 -9.898049 -269.3396
6 2.0000 -9.895111 -269.2597
7 2.0000 -9.894703 -269.2486
8 2.0000 -9.891656 -269.1656
9 2.0000 -9.891643 -269.1653
10 2.0000 -0.766005 -20.8440
11 2.0000 -0.717669 -19.5288
12 2.0000 -0.675147 -18.3717
13 2.0000 -0.661475 -17.9997
14 2.0000 -0.630032 -17.1440
15 2.0000 -0.569135 -15.4870
16 2.0000 -0.544473 -14.8159
17 2.0000 -0.490990 -13.3605
18 2.0000 -0.488422 -13.2906
19 2.0000 -0.440944 -11.9987
20 2.0000 -0.436692 -11.8830
21 2.0000 -0.429941 -11.6993
22 2.0000 -0.402733 -10.9589
23 2.0000 -0.401705 -10.9310
24 2.0000 -0.366004 -9.9595
25 2.0000 -0.364638 -9.9223
26 2.0000 -0.350330 -9.5330
27 2.0000 -0.342653 -9.3241
28 2.0000 -0.334824 -9.1110
29 2.0000 -0.322455 -8.7744
30 2.0000 -0.304404 -8.2833
31 2.0000 -0.285405 -7.7663
32 2.0000 -0.277278 -7.5451
33 2.0000 -0.267362 -7.2753
34 2.0000 -0.232981 -6.3397
35 2.0000 -0.225954 -6.1485
36 2.0000 -0.213286 -5.8038
37 0.0000 -0.025372 -0.6904
38 0.0000 -0.022951 -0.6245
39 0.0000 -0.018948 -0.5156
40 0.0000 0.039002 1.0613
41 0.0000 0.052970 1.4414
42 0.0000 0.054737 1.4895
43 0.0000 0.060278 1.6402
44 0.0000 0.075282 2.0485
45 0.0000 0.076517 2.0821
46 0.0000 0.086624 2.3572
47 0.0000 0.111816 3.0427
*Only the first 10 virtual orbitals were printed.
********************************
* MULLIKEN POPULATION ANALYSIS *
********************************
-----------------------
MULLIKEN ATOMIC CHARGES
-----------------------
0 C : -0.048815
1 C : -0.053460
2 C : 0.003540
3 C : -0.061738
4 C : -0.061437
5 C : 0.002907
6 C : -0.053243
7 C : -0.049114
8 C : 0.024559
9 C : 0.024090
10 H : 0.027487
11 H : 0.028339
12 H : 0.007554
13 H : 0.035713
14 H : 0.000785
15 H : 0.000806
16 H : 0.035569
17 H : 0.007563
18 H : 0.027489
19 H : 0.028354
20 H : 0.017833
21 H : 0.018678
22 H : 0.018812
23 H : 0.017728
Sum of atomic charges: 0.0000000
--------------------------------
MULLIKEN REDUCED ORBITAL CHARGES
--------------------------------
0 C s : 3.127678 s : 3.127678
pz : 0.966135 p : 2.898386
px : 0.932988
py : 0.999262
dz2 : 0.005632 d : 0.022751
dxz : 0.005140
dyz : 0.003537
dx2y2 : 0.005244
dxy : 0.003198
1 C s : 3.172337 s : 3.172337
pz : 0.930225 p : 2.849268
px : 0.966105
py : 0.952938
dz2 : 0.006368 d : 0.031855
dxz : 0.008306
dyz : 0.003661
dx2y2 : 0.006885
dxy : 0.006635
2 C s : 2.971384 s : 2.971384
pz : 1.037755 p : 2.984039
px : 0.958193
py : 0.988090
dz2 : 0.007563 d : 0.041037
dxz : 0.007532
dyz : 0.008896
dx2y2 : 0.009033
dxy : 0.008013
3 C s : 3.216928 s : 3.216928
pz : 0.991099 p : 2.814191
px : 0.932055
py : 0.891037
dz2 : 0.002271 d : 0.030619
dxz : 0.005307
dyz : 0.003422
dx2y2 : 0.008825
dxy : 0.010794
4 C s : 3.217019 s : 3.217019
pz : 0.997001 p : 2.813808
px : 0.944347
py : 0.872459
dz2 : 0.002610 d : 0.030609
dxz : 0.005992
dyz : 0.002656
dx2y2 : 0.008824
dxy : 0.010528
5 C s : 2.972076 s : 2.972076
pz : 1.029326 p : 2.983966
px : 0.960039
py : 0.994601
dz2 : 0.007411 d : 0.041051
dxz : 0.006623
dyz : 0.009473
dx2y2 : 0.008752
dxy : 0.008791
6 C s : 3.172098 s : 3.172098
pz : 0.936024 p : 2.849282
px : 0.958225
py : 0.955033
dz2 : 0.006520 d : 0.031864
dxz : 0.009107
dyz : 0.005634
dx2y2 : 0.004948
dxy : 0.005655
7 C s : 3.127778 s : 3.127778
pz : 0.985301 p : 2.898580
px : 0.925961
py : 0.987318
dz2 : 0.006105 d : 0.022755
dxz : 0.005661
dyz : 0.004710
dx2y2 : 0.003509
dxy : 0.002769
8 C s : 2.984078 s : 2.984078
pz : 1.016362 p : 2.960425
px : 0.971265
py : 0.972798
dz2 : 0.006768 d : 0.030938
dxz : 0.005553
dyz : 0.005395
dx2y2 : 0.006334
dxy : 0.006887
9 C s : 2.984465 s : 2.984465
pz : 0.987743 p : 2.960524
px : 0.988726
py : 0.984054
dz2 : 0.006683 d : 0.030922
dxz : 0.007396
dyz : 0.004225
dx2y2 : 0.007479
dxy : 0.005138
10 H s : 0.949407 s : 0.949407
pz : 0.004921 p : 0.023107
px : 0.013253
py : 0.004932
11 H s : 0.948302 s : 0.948302
pz : 0.011128 p : 0.023360
px : 0.005138
py : 0.007094
12 H s : 0.970292 s : 0.970292
pz : 0.010748 p : 0.022154
px : 0.004751
py : 0.006655
13 H s : 0.942455 s : 0.942455
pz : 0.009176 p : 0.021832
px : 0.005539
py : 0.007116
14 H s : 0.976812 s : 0.976812
pz : 0.005635 p : 0.022403
px : 0.007259
py : 0.009509
15 H s : 0.976785 s : 0.976785
pz : 0.005050 p : 0.022409
px : 0.005680
py : 0.011679
16 H s : 0.942614 s : 0.942614
pz : 0.009884 p : 0.021817
px : 0.004500
py : 0.007432
17 H s : 0.970282 s : 0.970282
pz : 0.008727 p : 0.022154
px : 0.005945
py : 0.007482
18 H s : 0.949405 s : 0.949405
pz : 0.004507 p : 0.023106
px : 0.012981
py : 0.005618
19 H s : 0.948296 s : 0.948296
pz : 0.009451 p : 0.023351
px : 0.006107
py : 0.007793
20 H s : 0.960309 s : 0.960309
pz : 0.004776 p : 0.021857
px : 0.005854
py : 0.011227
21 H s : 0.959320 s : 0.959320
pz : 0.010670 p : 0.022003
px : 0.004427
py : 0.006905
22 H s : 0.959170 s : 0.959170
pz : 0.009155 p : 0.022018
px : 0.006554
py : 0.006309
23 H s : 0.960413 s : 0.960413
pz : 0.004566 p : 0.021859
px : 0.004754
py : 0.012539
*******************************
* LOEWDIN POPULATION ANALYSIS *
*******************************
----------------------
LOEWDIN ATOMIC CHARGES
----------------------
0 C : -0.075648
1 C : -0.025761
2 C : -0.048485
3 C : -0.035892
4 C : -0.035830
5 C : -0.048536
6 C : -0.025761
7 C : -0.075688
8 C : -0.033089
9 C : -0.033184
10 H : 0.029121
11 H : 0.024956
12 H : 0.029252
13 H : 0.049131
14 H : 0.027579
15 H : 0.027602
16 H : 0.048996
17 H : 0.029271
18 H : 0.029123
19 H : 0.024966
20 H : 0.028821
21 H : 0.030113
22 H : 0.030125
23 H : 0.028820
-------------------------------
LOEWDIN REDUCED ORBITAL CHARGES
-------------------------------
0 C s : 2.894565 s : 2.894565
pz : 1.045008 p : 3.116752
px : 1.051410
py : 1.020333
dz2 : 0.015137 d : 0.064331
dxz : 0.015741
dyz : 0.009838
dx2y2 : 0.014864
dxy : 0.008751
1 C s : 2.885904 s : 2.885904
pz : 1.033630 p : 3.054539
px : 1.039979
py : 0.980930
dz2 : 0.017244 d : 0.085318
dxz : 0.022980
dyz : 0.010000
dx2y2 : 0.019010
dxy : 0.016084
2 C s : 2.841219 s : 2.841219
pz : 1.037193 p : 3.104355
px : 1.028219
py : 1.038942
dz2 : 0.019681 d : 0.102912
dxz : 0.017006
dyz : 0.022238
dx2y2 : 0.025222
dxy : 0.018765
3 C s : 2.884924 s : 2.884924
pz : 0.985472 p : 3.067854
px : 1.069584
py : 1.012798
dz2 : 0.005564 d : 0.083114
dxz : 0.011879
dyz : 0.006969
dx2y2 : 0.026583
dxy : 0.032119
4 C s : 2.884934 s : 2.884934
pz : 0.984616 p : 3.067794
px : 1.066013
py : 1.017165
dz2 : 0.006056 d : 0.083102
dxz : 0.013467
dyz : 0.005328
dx2y2 : 0.026620
dxy : 0.031631
5 C s : 2.841240 s : 2.841240
pz : 1.038715 p : 3.104350
px : 1.024227
py : 1.041408
dz2 : 0.017371 d : 0.102946
dxz : 0.015649
dyz : 0.025144
dx2y2 : 0.021431
dxy : 0.023350
6 C s : 2.885872 s : 2.885872
pz : 1.052378 p : 3.054552
px : 1.023938
py : 0.978236
dz2 : 0.017748 d : 0.085338
dxz : 0.025894
dyz : 0.014257
dx2y2 : 0.014080
dxy : 0.013358
7 C s : 2.894566 s : 2.894566
pz : 1.055419 p : 3.116785
px : 1.042640
py : 1.018726
dz2 : 0.016482 d : 0.064338
dxz : 0.017720
dyz : 0.012409
dx2y2 : 0.010330
dxy : 0.007397
8 C s : 2.851721 s : 2.851721
pz : 1.039787 p : 3.100900
px : 1.012121
py : 1.048992
dz2 : 0.017476 d : 0.080467
dxz : 0.013619
dyz : 0.015396
dx2y2 : 0.017408
dxy : 0.016568
9 C s : 2.851769 s : 2.851769
pz : 1.030488 p : 3.100989
px : 1.017934
py : 1.052566
dz2 : 0.017497 d : 0.080426
dxz : 0.018663
dyz : 0.011447
dx2y2 : 0.021454
dxy : 0.011365
10 H s : 0.903957 s : 0.903957
pz : 0.013774 p : 0.066922
px : 0.039307
py : 0.013841
11 H s : 0.906648 s : 0.906648
pz : 0.033591 p : 0.068395
px : 0.013702
py : 0.021103
12 H s : 0.905022 s : 0.905022
pz : 0.031675 p : 0.065725
px : 0.014717
py : 0.019334
13 H s : 0.884812 s : 0.884812
pz : 0.027940 p : 0.066057
px : 0.016890
py : 0.021227
14 H s : 0.904222 s : 0.904222
pz : 0.016620 p : 0.068199
px : 0.020894
py : 0.030686
15 H s : 0.904188 s : 0.904188
pz : 0.015053 p : 0.068210
px : 0.016395
py : 0.036761
16 H s : 0.884972 s : 0.884972
pz : 0.030373 p : 0.066032
px : 0.013156
py : 0.022504
17 H s : 0.905014 s : 0.905014
pz : 0.025359 p : 0.065715
px : 0.018189
py : 0.022167
18 H s : 0.903960 s : 0.903960
pz : 0.011991 p : 0.066917
px : 0.038760
py : 0.016166
19 H s : 0.906662 s : 0.906662
pz : 0.027825 p : 0.068372
px : 0.017030
py : 0.023517
20 H s : 0.905488 s : 0.905488
pz : 0.013350 p : 0.065691
px : 0.018110
py : 0.034230
21 H s : 0.903735 s : 0.903735
pz : 0.033624 p : 0.066152
px : 0.013027
py : 0.019502
22 H s : 0.903702 s : 0.903702
pz : 0.028850 p : 0.066173
px : 0.020045
py : 0.017278
23 H s : 0.905502 s : 0.905502
pz : 0.013086 p : 0.065679
px : 0.014116
py : 0.038477
*****************************
* 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 6.0488 6.0000 -0.0488 3.9512 3.9512 0.0000
1 C 6.0535 6.0000 -0.0535 4.0543 4.0543 -0.0000
2 C 5.9965 6.0000 0.0035 4.0245 4.0245 0.0000
3 C 6.0617 6.0000 -0.0617 3.9054 3.9054 0.0000
4 C 6.0614 6.0000 -0.0614 3.9053 3.9053 -0.0000
5 C 5.9971 6.0000 0.0029 4.0245 4.0245 -0.0000
6 C 6.0532 6.0000 -0.0532 4.0545 4.0545 0.0000
7 C 6.0491 6.0000 -0.0491 3.9515 3.9515 0.0000
8 C 5.9754 6.0000 0.0246 4.1001 4.1001 0.0000
9 C 5.9759 6.0000 0.0241 4.1000 4.1000 0.0000
10 H 0.9725 1.0000 0.0275 0.9728 0.9728 -0.0000
11 H 0.9717 1.0000 0.0283 0.9880 0.9880 -0.0000
12 H 0.9924 1.0000 0.0076 0.9800 0.9800 -0.0000
13 H 0.9643 1.0000 0.0357 0.9699 0.9699 0.0000
14 H 0.9992 1.0000 0.0008 0.9904 0.9904 0.0000
15 H 0.9992 1.0000 0.0008 0.9904 0.9904 0.0000
16 H 0.9644 1.0000 0.0356 0.9699 0.9699 -0.0000
17 H 0.9924 1.0000 0.0076 0.9799 0.9799 0.0000
18 H 0.9725 1.0000 0.0275 0.9728 0.9728 0.0000
19 H 0.9716 1.0000 0.0284 0.9880 0.9880 0.0000
20 H 0.9822 1.0000 0.0178 0.9730 0.9730 0.0000
21 H 0.9813 1.0000 0.0187 0.9833 0.9833 0.0000
22 H 0.9812 1.0000 0.0188 0.9833 0.9833 0.0000
23 H 0.9823 1.0000 0.0177 0.9729 0.9729 0.0000
Mayer bond orders larger than 0.100000
B( 0-C , 1-C ) : 2.0133 B( 0-C , 10-H ) : 0.9372 B( 0-C , 11-H ) : 0.9318
B( 1-C , 2-C ) : 1.0053 B( 1-C , 12-H ) : 0.9489 B( 2-C , 3-C ) : 1.0042
B( 2-C , 9-C ) : 1.1100 B( 2-C , 13-H ) : 0.8446 B( 3-C , 4-C ) : 1.8506
B( 3-C , 14-H ) : 0.9782 B( 4-C , 5-C ) : 1.0035 B( 4-C , 15-H ) : 0.9783
B( 5-C , 6-C ) : 1.0055 B( 5-C , 8-C ) : 1.1106 B( 5-C , 16-H ) : 0.8448
B( 6-C , 7-C ) : 2.0135 B( 6-C , 17-H ) : 0.9488 B( 7-C , 18-H ) : 0.9372
B( 7-C , 19-H ) : 0.9319 B( 8-C , 9-C ) : 1.0865 B( 8-C , 20-H ) : 0.9156
B( 8-C , 21-H ) : 0.9135 B( 9-C , 22-H ) : 0.9137 B( 9-C , 23-H ) : 0.9157
-------
TIMINGS
-------
Total SCF time: 0 days 0 hours 0 min 1 sec
Total time .... 1.291 sec
Sum of individual times .... 1.170 sec ( 90.7%)
SCF preparation .... 0.406 sec ( 31.4%)
Fock matrix formation .... 0.673 sec ( 52.1%)
Startup .... 0.002 sec ( 0.2% of F)
Split-RI-J .... 0.279 sec ( 41.5% of F)
XC integration .... 0.468 sec ( 69.6% of F)
XC Preparation .... 0.000 sec ( 0.0% of XC)
Basis function eval. .... 0.138 sec ( 29.6% of XC)
Density eval. .... 0.080 sec ( 17.2% of XC)
XC-Functional eval. .... 0.022 sec ( 4.7% of XC)
XC-Potential eval. .... 0.090 sec ( 19.2% of XC)
Diagonalization .... 0.000 sec ( 0.0%)
Density matrix formation .... 0.007 sec ( 0.5%)
Total Energy calculation .... 0.004 sec ( 0.3%)
Population analysis .... 0.031 sec ( 2.4%)
Orbital Transformation .... 0.006 sec ( 0.5%)
Orbital Orthonormalization .... 0.000 sec ( 0.0%)
DIIS solution .... 0.008 sec ( 0.6%)
SOSCF solution .... 0.036 sec ( 2.8%)
Finished LeanSCF after 1.3 sec
Maximum memory used throughout the entire LEANSCF-calculation: 14.0 MB
-------------------------------------------------------------------------------
DFT DISPERSION CORRECTION
DFTD4 V3.4.0
-------------------------------------------------------------------------------
The PBE functional is recognized
Active option DFTDOPT ... 5
------------------------- ----------------
Dispersion correction -0.024389289
------------------------- ----------------
------------------------- --------------------
FINAL SINGLE POINT ENERGY -388.630658701784
------------------------- --------------------
*** 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 ... 0.007832 -0.165224 0.119173
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 : -388.6062694123140204 Eh
Basis : AO
X Y Z
Electronic contribution: 0.128688004 -2.057891988 -2.219333457
Nuclear contribution : -0.101873529 2.149010274 2.123450632
-----------------------------------------
Total Dipole Moment : 0.026814475 0.091118286 -0.095882825
-----------------------------------------
Magnitude (a.u.) : 0.134963233
Magnitude (Debye) : 0.343049276
--------------------
Rotational spectrum
--------------------
Rotational constants in cm-1: 0.122842 0.023140 0.020286
Rotational constants in MHz : 3682.712652 693.709695 608.146956
Dipole components along the rotational axes:
x,y,z [a.u.] : 0.000209 -0.004734 0.134880
x,y,z [Debye]: 0.000530 -0.012034 0.342838
Dipole moment calculation done in 0.0 sec
Maximum memory used throughout the entire PROP-calculation: 11.1 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 ... 80.681 sec (= 1.345 min)
Startup calculation ... 16.412 sec (= 0.274 min) 20.3 %
SCF iterations ... 42.526 sec (= 0.709 min) 52.7 %
Property calculations ... 0.689 sec (= 0.011 min) 0.9 %
SCF Gradient evaluation ... 20.976 sec (= 0.350 min) 26.0 %
Geometry relaxation ... 0.079 sec (= 0.001 min) 0.1 %
****ORCA TERMINATED NORMALLY****
TOTAL RUN TIME: 0 days 0 hours 1 minutes 30 seconds 808 msec
Reference in New Issue View Git Blame Copy Permalink