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*****************
* O R C A *
*****************
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,#########################################, ''#####,
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,##################################################,,,,####,
,###########'''' ''''###############################
,#####'' ,,,,##########,,,, '''####''' '####
,##' ,,,,###########################,,, '##
' ,,###'''' '''############,,,
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,#'' '''#######################'''
' ''''####''''
,#######, #######, ,#######, ##
,#' '#, ## ## ,#' '#, #''# ,####, ,#,
## ## ## ,#' ## #' '# #' ,# #
## ## ####### ## ,######, #####, #
'#, ,#' ## ## '#, ,#' ,# #, #, # #
'#######' ## ## '#######' #' '# '####' # #
#########################################################
# -***- #
# Department of theory and spectroscopy #
# #
# Frank Neese #
# #
# Directorship, Architecture, Infrastructure #
# SHARK, DRIVERS #
# Core code/Algorithms in most modules #
# #
# Max Planck Institute fuer Kohlenforschung #
# Kaiser Wilhelm Platz 1 #
# D-45470 Muelheim/Ruhr #
# Germany #
# #
# All rights reserved #
# -***- #
#########################################################
Program Version 6.1.1 - RELEASE -
(GIT: $487d211c$)
($2025-11-21 10:33:24 +0100$)
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 Haswell SINGLE_THREADED
Core in use : Haswell
Copyright (c) 2011-2014, The OpenBLAS Project
***********************************
* Starting time: Fri Apr 17 11:21:08 2026
* Host name: kseng-Akoya-P5320-E-MD8875-2431
* Process ID: 29205
* Working dir.: /home/kseng/Masterthesis/nmr-project/Kaffeegleiche/caffeine
***********************************
***************************************
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> * xyzfile 0 1 orca.xyz
| 3>
| 4> ****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 .... 119
-----------------------------------------------------------------
Redundant Internal Coordinates
-----------------------------------------------------------------
Definition Initial Value Approx d2E/dq
-----------------------------------------------------------------
1. B(C 1,N 0) 1.4456 0.456164
2. B(N 2,C 1) 1.4427 0.461082
3. B(C 3,N 0) 1.4419 0.462485
4. B(C 4,C 3) 1.4528 0.496113
5. B(C 5,C 4) 1.4001 0.601949
6. B(C 5,N 2) 1.4137 0.513013
7. B(N 6,C 4) 1.4115 0.517159
8. B(C 7,N 6) 1.3881 0.563496
9. B(N 8,C 7) 1.3588 0.627452
10. B(N 8,C 5) 1.3914 0.556732
11. B(C 9,N 2) 1.4768 0.406793
12. B(O 10,C 1) 1.2235 1.031616
13. B(O 11,C 3) 1.2221 1.036862
14. B(C 12,N 6) 1.4618 0.429835
15. B(C 13,N 0) 1.4826 0.398263
16. B(H 14,C 7) 1.0944 0.354323
17. B(H 15,C 9) 1.0986 0.348919
18. B(H 16,C 9) 1.0979 0.349765
19. B(H 17,C 9) 1.0993 0.347999
20. B(H 18,C 12) 1.0997 0.347512
21. B(H 19,C 12) 1.0996 0.347559
22. B(H 20,C 12) 1.0980 0.349623
23. B(H 21,C 13) 1.0988 0.348652
24. B(H 22,C 13) 1.0987 0.348763
25. B(H 23,C 13) 1.0985 0.349069
26. A(C 3,N 0,C 13) 119.0795 0.376347
27. A(C 1,N 0,C 13) 117.5597 0.375454
28. A(C 1,N 0,C 3) 121.8642 0.385312
29. A(N 0,C 1,N 2) 120.0932 0.385109
30. A(N 0,C 1,O 10) 120.0642 0.444312
31. A(N 2,C 1,O 10) 119.6768 0.445176
32. A(C 1,N 2,C 9) 119.2941 0.377530
33. A(C 1,N 2,C 5) 115.4596 0.393086
34. A(C 5,N 2,C 9) 119.4465 0.384585
35. A(N 0,C 3,C 4) 113.8560 0.393502
36. A(N 0,C 3,O 11) 119.9556 0.445830
37. A(C 4,C 3,O 11) 126.1818 0.454552
38. A(C 3,C 4,N 6) 131.2808 0.401301
39. A(C 3,C 4,C 5) 123.2739 0.414901
40. A(C 5,C 4,N 6) 105.4453 0.415273
41. A(N 2,C 5,C 4) 122.5591 0.414679
42. A(C 4,C 5,N 8) 109.5687 0.420764
43. A(N 2,C 5,N 8) 127.7964 0.406341
44. A(C 7,N 6,C 12) 125.7147 0.394720
45. A(C 4,N 6,C 12) 126.1349 0.388840
46. A(C 4,N 6,C 7) 108.1341 0.407790
47. A(N 8,C 7,H 14) 124.0932 0.350487
48. A(N 6,C 7,H 14) 126.4579 0.344201
49. A(N 6,C 7,N 8) 109.4483 0.422048
50. A(C 5,N 8,C 7) 107.4023 0.421139
51. A(H 15,C 9,H 17) 108.3496 0.287859
52. A(N 2,C 9,H 17) 112.1626 0.325092
53. A(H 15,C 9,H 16) 108.4702 0.288087
54. A(N 2,C 9,H 16) 109.7403 0.325363
55. A(H 16,C 9,H 17) 108.6322 0.287968
56. A(N 2,C 9,H 15) 109.4054 0.325233
57. A(H 19,C 12,H 20) 108.5587 0.287893
58. A(H 18,C 12,H 20) 108.7962 0.287887
59. A(N 6,C 12,H 20) 110.2591 0.328307
60. A(H 18,C 12,H 19) 107.7802 0.287620
61. A(N 6,C 12,H 19) 110.7596 0.327987
62. A(N 6,C 12,H 18) 110.6118 0.327979
63. A(H 21,C 13,H 23) 108.0237 0.287963
64. A(N 0,C 13,H 23) 110.1960 0.324126
65. A(H 21,C 13,H 22) 108.5054 0.287923
66. A(N 0,C 13,H 22) 111.1524 0.324079
67. A(H 22,C 13,H 23) 108.6108 0.287977
68. A(N 0,C 13,H 21) 110.2699 0.324062
69. D(N 2,C 1,N 0,C 13) -174.9850 0.016390
70. D(O 10,C 1,N 0,C 3) -165.5881 0.016390
71. D(O 10,C 1,N 0,C 13) 0.3199 0.016390
72. D(N 2,C 1,N 0,C 3) 19.1070 0.016390
73. D(C 5,N 2,C 1,O 10) 165.1662 0.016749
74. D(C 5,N 2,C 1,N 0) -19.5107 0.016749
75. D(C 9,N 2,C 1,N 0) -172.5657 0.016749
76. D(C 9,N 2,C 1,O 10) 12.1112 0.016749
77. D(O 11,C 3,N 0,C 13) 5.8477 0.016852
78. D(O 11,C 3,N 0,C 1) 171.5485 0.016852
79. D(C 4,C 3,N 0,C 1) -9.3306 0.016852
80. D(C 4,C 3,N 0,C 13) -175.0314 0.016852
81. D(N 6,C 4,C 3,N 0) -178.5736 0.016762
82. D(C 5,C 4,C 3,O 11) -179.4209 0.016762
83. D(C 5,C 4,C 3,N 0) 1.5228 0.016762
84. D(N 6,C 4,C 3,O 11) 0.4826 0.016762
85. D(N 8,C 5,C 4,N 6) -0.3027 0.024988
86. D(N 8,C 5,C 4,C 3) 179.6221 0.024988
87. D(N 2,C 5,C 4,C 3) -3.3172 0.024988
88. D(N 8,C 5,N 2,C 9) -18.4552 0.020844
89. D(N 2,C 5,C 4,N 6) 176.7580 0.024988
90. D(N 8,C 5,N 2,C 1) -171.4666 0.020844
91. D(C 4,C 5,N 2,C 9) 165.0503 0.020844
92. D(C 4,C 5,N 2,C 1) 12.0390 0.020844
93. D(C 12,N 6,C 4,C 5) 178.9731 0.021195
94. D(C 12,N 6,C 4,C 3) -0.9432 0.021195
95. D(C 7,N 6,C 4,C 5) 0.3747 0.021195
96. D(C 7,N 6,C 4,C 3) -179.5417 0.021195
97. D(H 14,C 7,N 6,C 4) 179.9648 0.025377
98. D(N 8,C 7,N 6,C 12) -178.9242 0.025377
99. D(N 8,C 7,N 6,C 4) -0.3184 0.025377
100. D(H 14,C 7,N 6,C 12) 1.3589 0.025377
101. D(C 5,N 8,C 7,H 14) 179.8515 0.028935
102. D(C 5,N 8,C 7,N 6) 0.1265 0.028935
103. D(C 7,N 8,C 5,C 4) 0.1157 0.022443
104. D(C 7,N 8,C 5,N 2) -176.7490 0.022443
105. D(H 17,C 9,N 2,C 1) 69.6344 0.014120
106. D(H 16,C 9,N 2,C 5) 38.5004 0.014120
107. D(H 16,C 9,N 2,C 1) -169.5226 0.014120
108. D(H 15,C 9,N 2,C 5) 157.3997 0.014120
109. D(H 15,C 9,N 2,C 1) -50.6232 0.014120
110. D(H 20,C 12,N 6,C 4) 165.6268 0.015752
111. D(H 19,C 12,N 6,C 7) 104.1670 0.015752
112. D(H 19,C 12,N 6,C 4) -74.1924 0.015752
113. D(H 18,C 12,N 6,C 7) -136.3957 0.015752
114. D(H 18,C 12,N 6,C 4) 45.2449 0.015752
115. D(H 23,C 13,N 0,C 1) 159.0509 0.013545
116. D(H 22,C 13,N 0,C 3) 85.8242 0.013545
117. D(H 22,C 13,N 0,C 1) -80.4890 0.013545
118. D(H 21,C 13,N 0,C 3) -153.7990 0.013545
119. D(H 21,C 13,N 0,C 1) 39.8878 0.013545
-----------------------------------------------------------------
Number of atoms .... 24
Number of degrees of freedom .... 119
*************************************************************
* GEOMETRY OPTIMIZATION CYCLE 1 *
*************************************************************
---------------------------------
CARTESIAN COORDINATES (ANGSTROEM)
---------------------------------
N 1.580800 0.702700 -0.227900
C 1.706200 -0.737400 -0.212600
N 0.534000 -1.567100 -0.350300
C 0.323100 1.360000 0.027400
C -0.812300 0.455300 0.081700
C -0.696700 -0.932200 -0.066200
N -2.188600 0.699000 0.278300
C -2.851200 -0.520500 0.253200
N -1.953700 -1.518800 0.042600
C 0.656800 -3.027400 -0.167500
O 2.813600 -1.255800 -0.169300
O 0.284900 2.574400 0.159100
C -2.809600 2.003100 0.503200
C 2.830100 1.500400 -0.196800
H -3.927100 -0.678700 0.376200
H 1.482300 -3.404600 -0.786500
H -0.270800 -3.520400 -0.486800
H 0.856700 -3.299000 0.878800
H -2.412300 2.747800 -0.201700
H -2.604200 2.362100 1.522100
H -3.897300 1.934400 0.369500
H 3.595900 1.033300 -0.831400
H 3.224900 1.579100 0.825500
H 2.643100 2.513000 -0.579300
----------------------------
CARTESIAN COORDINATES (A.U.)
----------------------------
NO LB ZA FRAG MASS X Y Z
0 N 7.0000 0 14.007 2.987279 1.327911 -0.430669
1 C 6.0000 0 12.011 3.224251 -1.393484 -0.401756
2 N 7.0000 0 14.007 1.009114 -2.961390 -0.661971
3 C 6.0000 0 12.011 0.610571 2.570028 0.051778
4 C 6.0000 0 12.011 -1.535025 0.860392 0.154391
5 C 6.0000 0 12.011 -1.316572 -1.761603 -0.125100
6 N 7.0000 0 14.007 -4.135855 1.320919 0.525911
7 C 6.0000 0 12.011 -5.387987 -0.983602 0.478479
8 N 7.0000 0 14.007 -3.691958 -2.870116 0.080502
9 C 6.0000 0 12.011 1.241172 -5.720957 -0.316529
10 O 8.0000 0 15.999 5.316933 -2.373118 -0.319931
11 O 8.0000 0 15.999 0.538383 4.864911 0.300655
12 C 6.0000 0 12.011 -5.309375 3.785310 0.950910
13 C 6.0000 0 12.011 5.348114 2.835345 -0.371898
14 H 1.0000 0 1.008 -7.421144 -1.282557 0.710915
15 H 1.0000 0 1.008 2.801141 -6.433762 -1.486270
16 H 1.0000 0 1.008 -0.511738 -6.652592 -0.919919
17 H 1.0000 0 1.008 1.618928 -6.234207 1.660691
18 H 1.0000 0 1.008 -4.558586 5.192589 -0.381158
19 H 1.0000 0 1.008 -4.921225 4.463722 2.876352
20 H 1.0000 0 1.008 -7.364830 3.655486 0.698254
21 H 1.0000 0 1.008 6.795266 1.952654 -1.571118
22 H 1.0000 0 1.008 6.094178 2.984067 1.559969
23 H 1.0000 0 1.008 4.994735 4.748882 -1.094718
--------------------------------
INTERNAL COORDINATES (ANGSTROEM)
--------------------------------
N 0 0 0 0.000000000000 0.00000000 0.00000000
C 1 0 0 1.445630402281 0.00000000 0.00000000
N 2 1 0 1.442711412584 120.09319559 0.00000000
C 1 2 3 1.441884416311 121.86418049 19.10701699
C 4 1 2 1.452777938984 113.85604766 350.66936348
C 5 4 1 1.400140714357 123.27386094 1.52279710
N 5 4 1 1.411468363089 131.28083079 181.42635102
C 7 5 4 1.388109873173 108.13414035 180.45832195
N 8 7 5 1.358845649807 109.44825229 359.68163997
C 3 2 1 1.476811352204 119.29410346 187.43429542
O 2 1 3 1.223498348998 120.06417376 175.30490446
O 4 1 2 1.222117625272 119.95556043 171.54853194
C 7 5 4 1.461813196000 126.13493083 359.05676594
C 1 2 3 1.482579842707 117.55972723 185.01498923
H 8 7 5 1.094402599595 126.45793862 179.96476547
H 10 3 2 1.098585950211 109.40538202 309.37676050
H 10 3 2 1.097926796285 109.74031442 190.47741752
H 10 3 2 1.099304443728 112.16255185 69.63441972
H 13 7 5 1.099686041559 110.61180407 45.24486107
H 13 7 5 1.099648748465 110.75964277 285.80755888
H 13 7 5 1.098037645074 110.25911030 165.62676229
H 14 1 2 1.098794434824 110.26987206 39.88780691
H 14 1 2 1.098707431485 111.15240057 279.51098611
H 14 1 2 1.098468939024 110.19604906 159.05085428
---------------------------
INTERNAL COORDINATES (A.U.)
---------------------------
N 0 0 0 0.000000000000 0.00000000 0.00000000
C 1 0 0 2.731845551182 0.00000000 0.00000000
N 2 1 0 2.726329460066 120.09319559 0.00000000
C 1 2 3 2.724766663596 121.86418049 19.10701699
C 4 1 2 2.745352438083 113.85604766 350.66936348
C 5 4 1 2.645882499088 123.27386094 1.52279710
N 5 4 1 2.667288652932 131.28083079 181.42635102
C 7 5 4 2.623147504089 108.13414035 180.45832195
N 8 7 5 2.567846136406 109.44825229 359.68163997
C 3 2 1 2.790769007132 119.29410346 187.43429542
O 2 1 3 2.312076804910 120.06417376 175.30490446
O 4 1 2 2.309467615202 119.95556043 171.54853194
C 7 5 4 2.762426599392 126.13493083 359.05676594
C 1 2 3 2.801669874388 117.55972723 185.01498923
H 8 7 5 2.068121193486 126.45793862 179.96476547
H 10 3 2 2.076026580472 109.40538202 309.37676050
H 10 3 2 2.074780960072 109.74031442 190.47741752
H 10 3 2 2.077384336448 112.16255185 69.63441972
H 13 7 5 2.078105451843 110.61180407 45.24486107
H 13 7 5 2.078034978108 110.75964277 285.80755888
H 13 7 5 2.074990433926 110.25911030 165.62676229
H 14 1 2 2.076420559294 110.26987206 39.88780691
H 14 1 2 2.076256146810 111.15240057 279.51098611
H 14 1 2 2.075805461374 110.19604906 159.05085428
---------------------
BASIS SET INFORMATION
---------------------
There are 4 groups of distinct atoms
Group 1 Type N : 7s4p1d contracted to 3s2p1d pattern {511/31/1}
Group 2 Type C : 7s4p1d contracted to 3s2p1d pattern {511/31/1}
Group 3 Type O : 7s4p1d contracted to 3s2p1d pattern {511/31/1}
Group 4 Type H : 4s1p contracted to 2s1p pattern {31/1}
Atom 0N basis set group => 1
Atom 1C basis set group => 2
Atom 2N basis set group => 1
Atom 3C basis set group => 2
Atom 4C basis set group => 2
Atom 5C basis set group => 2
Atom 6N basis set group => 1
Atom 7C basis set group => 2
Atom 8N basis set group => 1
Atom 9C basis set group => 2
Atom 10O basis set group => 3
Atom 11O basis set group => 3
Atom 12C basis set group => 2
Atom 13C basis set group => 2
Atom 14H basis set group => 4
Atom 15H basis set group => 4
Atom 16H basis set group => 4
Atom 17H basis set group => 4
Atom 18H basis set group => 4
Atom 19H basis set group => 4
Atom 20H basis set group => 4
Atom 21H basis set group => 4
Atom 22H basis set group => 4
Atom 23H basis set group => 4
---------------------------------
AUXILIARY/J BASIS SET INFORMATION
---------------------------------
There are 4 groups of distinct atoms
Group 1 Type N : 12s5p4d2f1g contracted to 6s4p3d1f1g pattern {711111/2111/211/2/1}
Group 2 Type C : 12s5p4d2f1g contracted to 6s4p3d1f1g pattern {711111/2111/211/2/1}
Group 3 Type O : 12s5p4d2f1g contracted to 6s4p3d1f1g pattern {711111/2111/211/2/1}
Group 4 Type H : 5s2p1d contracted to 3s1p1d pattern {311/2/1}
Atom 0N basis set group => 1
Atom 1C basis set group => 2
Atom 2N basis set group => 1
Atom 3C basis set group => 2
Atom 4C basis set group => 2
Atom 5C basis set group => 2
Atom 6N basis set group => 1
Atom 7C basis set group => 2
Atom 8N basis set group => 1
Atom 9C basis set group => 2
Atom 10O basis set group => 3
Atom 11O basis set group => 3
Atom 12C basis set group => 2
Atom 13C basis set group => 2
Atom 14H basis set group => 4
Atom 15H basis set group => 4
Atom 16H basis set group => 4
Atom 17H basis set group => 4
Atom 18H basis set group => 4
Atom 19H basis set group => 4
Atom 20H basis set group => 4
Atom 21H basis set group => 4
Atom 22H basis set group => 4
Atom 23H basis set group => 4
------------------------------------------------------------------------------
ORCA STARTUP CALCULATIONS
-- RI-GTO INTEGRALS CHOSEN --
------------------------------------------------------------------------------
------------------------------------------------------------------------------
___
/ \ - P O W E R E D B Y -
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\ / | | | | | | | | | |\ \ | | \ \
\___/ |_| |_| |__| |__| |_| \__\ |__| \__/
- O R C A' S B I G F R I E N D -
&
- I N T E G R A L F E E D E R -
v1 FN, 2020, v2 2021, v3 2022-2024
------------------------------------------------------------------------------
----------------------
SHARK INTEGRAL PACKAGE
----------------------
Number of atoms ... 24
Number of basis functions ... 246
Number of shells ... 114
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 ... 796
# of shells in Aux-J ... 260
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 = 114
=> 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 ... 6555
Shell pairs after pre-screening ... 5592
Total number of primitive shell pairs ... 24083
Primitive shell pairs kept ... 14033
la=0 lb=0: 1680 shell pairs
la=1 lb=0: 2032 shell pairs
la=1 lb=1: 641 shell pairs
la=2 lb=0: 712 shell pairs
la=2 lb=1: 441 shell pairs
la=2 lb=2: 86 shell pairs
Checking whether 4 symmetric matrices of dimension 246 fit in memory
:Max Core in MB = 4096.00
MB in use = 10.50
MB left = 4085.50
MB needed = 0.93
Data fit in memory = YES
Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.2 sec)
Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 912.858679969835 Eh
Diagonalization of the overlap matrix:
Smallest eigenvalue ... 6.589e-04
Time for diagonalization ... 0.007 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 ... 0.010 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 ... 116283
Total number of batches ... 1829
Average number of points per batch ... 63
Average number of grid points per atom ... 4845
Grids setup in 1.3 sec
Initializing property integral containers ... done ( 0.0 sec)
SHARK setup successfully completed in 2.0 seconds
Maximum memory used throughout the entire STARTUP-calculation: 49.3 MB
-------------------------------------------------------------------------------
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 .... 796
General Settings:
Integral files IntName .... orca
Hartree-Fock type HFTyp .... RHF
Total Charge Charge .... 0
Multiplicity Mult .... 1
Number of Electrons NEL .... 102
Basis Dimension Dim .... 246
Nuclear Repulsion ENuc .... 912.8586799698 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 ( 0.4 sec)
Making the grid ... done ( 0.3 sec)
Mapping shells ... done
Starting the XC term evaluation ... done ( 0.3 sec)
promolecular density results
# of electrons = 101.997012674
EX = -86.287713196
EC = -3.439862382
EX+EC = -89.727575578
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 ( 1.1 sec)
------------------
**** ENERGY FILE WAS UPDATED (orca.en.tmp) ****
Finished Guess after 1.3 sec
Maximum memory used throughout the entire GUESS-calculation: 17.5 MB
-------------------------------------------------------------------------------------------
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 -678.7653167604145210 0.00e+00 4.22e-03 1.45e-01 2.61e-01 0.700 2.6
2 -678.9371550103713844 -1.72e-01 2.11e-03 6.98e-02 6.73e-02 0.700 2.1
***Turning on AO-DIIS***
3 -678.9790683474760726 -4.19e-02 7.19e-04 1.46e-02 3.36e-02 0.700 1.9
4 -679.0139686808842043 -3.49e-02 1.20e-03 2.70e-02 3.35e-02 0.000 1.9
5 -679.0963416639057186 -8.24e-02 3.44e-04 9.13e-03 7.92e-03 0.000 1.9
6 -679.0972841007886700 -9.42e-04 1.46e-04 4.58e-03 4.27e-03 0.000 1.7
*** Initializing SOSCF ***
---------------------------------------S-O-S-C-F--------------------------------------
Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec)
--------------------------------------------------------------------------------------
7 -679.0974114587078247 -1.27e-04 5.62e-05 1.58e-03 1.68e-03 1.6
*** Restarting incremental Fock matrix formation ***
8 -679.0974277783135449 -1.63e-05 4.63e-05 1.09e-03 2.09e-04 2.0
9 -679.0974261298630381 1.65e-06 2.22e-05 9.56e-04 3.70e-04 1.5
10 -679.0974296450932570 -3.52e-06 2.35e-05 6.57e-04 1.86e-04 1.4
11 -679.0974284620550634 1.18e-06 1.33e-05 5.27e-04 1.86e-04 1.4
12 -679.0974303112305961 -1.85e-06 1.06e-05 3.12e-04 3.70e-05 1.4
13 -679.0974301650722964 1.46e-07 6.38e-06 2.28e-04 5.61e-05 1.4
14 -679.0974303859726433 -2.21e-07 5.02e-06 1.61e-04 2.39e-05 1.4
15 -679.0974303321621619 5.38e-08 3.28e-06 8.52e-05 2.74e-05 1.4
16 -679.0974304134700787 -8.13e-08 1.34e-06 4.65e-05 8.61e-06 1.3
17 -679.0974304121101568 1.36e-09 9.34e-07 3.38e-05 2.00e-05 1.3
**** Energy Check signals convergence ****
*****************************************************
* SUCCESS *
* SCF CONVERGED AFTER 17 CYCLES *
*****************************************************
**** ENERGY FILE WAS UPDATED (orca.en.tmp) ****
----------------
TOTAL SCF ENERGY
----------------
Total Energy : -679.09743041388913 Eh -18479.18054 eV
Components:
Nuclear Repulsion : 912.85867996983495 Eh 24840.14753 eV
Electronic Energy : -1591.95611038372408 Eh -43319.32808 eV
One Electron Energy: -2735.81659045769220 Eh -74445.35416 eV
Two Electron Energy: 1143.86048007396812 Eh 31126.02608 eV
Virial components:
Potential Energy : -1351.16013176812226 Eh -36766.93638 eV
Kinetic Energy : 672.06270135423313 Eh 18287.75584 eV
Virial Ratio : 2.01046737015085
DFT components:
N(Alpha) : 51.000033067592 electrons
N(Beta) : 51.000033067592 electrons
N(Total) : 102.000066135185 electrons
E(X) : -87.509591621452 Eh
E(C) : -3.459171008330 Eh
E(XC) : -90.968762629783 Eh
---------------
SCF CONVERGENCE
---------------
Last Energy change ... -1.3599e-09 Tolerance : 1.0000e-08
Last MAX-Density change ... 3.3812e-05 Tolerance : 1.0000e-07
Last RMS-Density change ... 9.3364e-07 Tolerance : 5.0000e-09
Last DIIS Error ... 1.6773e-03 Tolerance : 5.0000e-07
Last Orbital Gradient ... 1.9962e-05 Tolerance : 1.0000e-05
Last Orbital Rotation ... 3.6729e-05 Tolerance : 1.0000e-05
----------------
ORBITAL ENERGIES
----------------
NO OCC E(Eh) E(eV)
0 2.0000 -18.734262 -509.7852
1 2.0000 -18.733144 -509.7548
2 2.0000 -14.081455 -383.1759
3 2.0000 -14.059489 -382.5781
4 2.0000 -14.052408 -382.3855
5 2.0000 -13.995198 -380.8287
6 2.0000 -10.027442 -272.8606
7 2.0000 -10.005333 -272.2590
8 2.0000 -9.974843 -271.4293
9 2.0000 -9.972365 -271.3619
10 2.0000 -9.954304 -270.8704
11 2.0000 -9.942563 -270.5509
12 2.0000 -9.935982 -270.3718
13 2.0000 -9.931999 -270.2634
14 2.0000 -0.963476 -26.2175
15 2.0000 -0.942420 -25.6446
16 2.0000 -0.932357 -25.3707
17 2.0000 -0.865955 -23.5638
18 2.0000 -0.834113 -22.6974
19 2.0000 -0.802540 -21.8382
20 2.0000 -0.709808 -19.3149
21 2.0000 -0.657455 -17.8903
22 2.0000 -0.650431 -17.6991
23 2.0000 -0.631676 -17.1888
24 2.0000 -0.578712 -15.7476
25 2.0000 -0.567945 -15.4546
26 2.0000 -0.534437 -14.5428
27 2.0000 -0.516051 -14.0425
28 2.0000 -0.478524 -13.0213
29 2.0000 -0.453838 -12.3496
30 2.0000 -0.444308 -12.0902
31 2.0000 -0.431695 -11.7470
32 2.0000 -0.422707 -11.5025
33 2.0000 -0.408492 -11.1156
34 2.0000 -0.402622 -10.9559
35 2.0000 -0.397643 -10.8204
36 2.0000 -0.379090 -10.3156
37 2.0000 -0.375816 -10.2265
38 2.0000 -0.368810 -10.0358
39 2.0000 -0.367248 -9.9933
40 2.0000 -0.348992 -9.4965
41 2.0000 -0.345085 -9.3902
42 2.0000 -0.342764 -9.3271
43 2.0000 -0.339881 -9.2486
44 2.0000 -0.281598 -7.6627
45 2.0000 -0.247717 -6.7407
46 2.0000 -0.244684 -6.6582
47 2.0000 -0.238149 -6.4804
48 2.0000 -0.227299 -6.1851
49 2.0000 -0.212566 -5.7842
50 2.0000 -0.195526 -5.3205
51 0.0000 -0.067432 -1.8349
52 0.0000 -0.020765 -0.5650
53 0.0000 -0.008513 -0.2317
54 0.0000 0.036040 0.9807
55 0.0000 0.049491 1.3467
56 0.0000 0.057352 1.5606
57 0.0000 0.066253 1.8028
58 0.0000 0.070908 1.9295
59 0.0000 0.074864 2.0372
60 0.0000 0.080301 2.1851
61 0.0000 0.086758 2.3608
*Only the first 10 virtual orbitals were printed.
********************************
* MULLIKEN POPULATION ANALYSIS *
********************************
-----------------------
MULLIKEN ATOMIC CHARGES
-----------------------
0 N : -0.335354
1 C : 0.238061
2 N : -0.278444
3 C : 0.161882
4 C : -0.010811
5 C : 0.091979
6 N : -0.226835
7 C : 0.136292
8 N : -0.192488
9 C : 0.101880
10 O : -0.217521
11 O : -0.192309
12 C : 0.090643
13 C : 0.105023
14 H : 0.043439
15 H : 0.054126
16 H : 0.057021
17 H : 0.045750
18 H : 0.069475
19 H : 0.060234
20 H : 0.041746
21 H : 0.053933
22 H : 0.048482
23 H : 0.053796
Sum of atomic charges: -0.0000000
--------------------------------
MULLIKEN REDUCED ORBITAL CHARGES
--------------------------------
0 N s : 3.491961 s : 3.491961
pz : 1.578282 p : 3.821201
px : 1.150232
py : 1.092687
dz2 : 0.002337 d : 0.022192
dxz : 0.003662
dyz : 0.003095
dx2y2 : 0.007603
dxy : 0.005495
1 C s : 3.008670 s : 3.008670
pz : 0.915570 p : 2.634822
px : 0.864723
py : 0.854530
dz2 : 0.006663 d : 0.118447
dxz : 0.022831
dyz : 0.014124
dx2y2 : 0.039534
dxy : 0.035295
2 N s : 3.457543 s : 3.457543
pz : 1.581019 p : 3.796145
px : 1.089952
py : 1.125175
dz2 : 0.002546 d : 0.024755
dxz : 0.004172
dyz : 0.004338
dx2y2 : 0.005384
dxy : 0.008316
3 C s : 3.002007 s : 3.002007
pz : 0.897317 p : 2.727816
px : 0.931702
py : 0.898797
dz2 : 0.006613 d : 0.108295
dxz : 0.009547
dyz : 0.024123
dx2y2 : 0.021953
dxy : 0.046059
4 C s : 3.083769 s : 3.083769
pz : 1.157094 p : 2.880617
px : 0.833733
py : 0.889790
dz2 : 0.004661 d : 0.046425
dxz : 0.009187
dyz : 0.005779
dx2y2 : 0.015343
dxy : 0.011455
5 C s : 3.042248 s : 3.042248
pz : 1.012809 p : 2.795565
px : 0.822201
py : 0.960555
dz2 : 0.005738 d : 0.070208
dxz : 0.014610
dyz : 0.009266
dx2y2 : 0.021695
dxy : 0.018900
6 N s : 3.440205 s : 3.440205
pz : 1.490433 p : 3.757299
px : 1.144071
py : 1.122795
dz2 : 0.002511 d : 0.029330
dxz : 0.005677
dyz : 0.005010
dx2y2 : 0.008376
dxy : 0.007756
7 C s : 3.112719 s : 3.112719
pz : 1.026225 p : 2.689395
px : 0.864062
py : 0.799108
dz2 : 0.004631 d : 0.061594
dxz : 0.005096
dyz : 0.012693
dx2y2 : 0.021825
dxy : 0.017349
8 N s : 3.564012 s : 3.564012
pz : 1.203255 p : 3.602261
px : 0.972717
py : 1.426289
dz2 : 0.003173 d : 0.026215
dxz : 0.003793
dyz : 0.004903
dx2y2 : 0.005029
dxy : 0.009317
9 C s : 3.000331 s : 3.000331
pz : 1.039824 p : 2.863583
px : 1.040432
py : 0.783327
dz2 : 0.007095 d : 0.034205
dxz : 0.003889
dyz : 0.008216
dx2y2 : 0.009733
dxy : 0.005272
10 O s : 3.753761 s : 3.753761
pz : 1.432353 p : 4.446483
px : 1.371299
py : 1.642831
dz2 : 0.001948 d : 0.017277
dxz : 0.004454
dyz : 0.001008
dx2y2 : 0.004737
dxy : 0.005129
11 O s : 3.723061 s : 3.723061
pz : 1.418708 p : 4.452158
px : 1.720133
py : 1.313317
dz2 : 0.001981 d : 0.017090
dxz : 0.000081
dyz : 0.005333
dx2y2 : 0.005841
dxy : 0.003855
12 C s : 2.996453 s : 2.996453
pz : 1.057212 p : 2.878337
px : 0.977247
py : 0.843878
dz2 : 0.007128 d : 0.034567
dxz : 0.002321
dyz : 0.009584
dx2y2 : 0.008596
dxy : 0.006939
13 C s : 2.998457 s : 2.998457
pz : 1.045768 p : 2.862979
px : 0.849673
py : 0.967539
dz2 : 0.006238 d : 0.033541
dxz : 0.008411
dyz : 0.004026
dx2y2 : 0.005965
dxy : 0.008902
14 H s : 0.934210 s : 0.934210
pz : 0.005542 p : 0.022351
px : 0.014515
py : 0.002293
15 H s : 0.922980 s : 0.922980
pz : 0.008040 p : 0.022894
px : 0.010988
py : 0.003866
16 H s : 0.919816 s : 0.919816
pz : 0.006158 p : 0.023163
px : 0.012296
py : 0.004710
17 H s : 0.931379 s : 0.931379
pz : 0.013255 p : 0.022871
px : 0.006107
py : 0.003508
18 H s : 0.907427 s : 0.907427
pz : 0.008835 p : 0.023098
px : 0.006388
py : 0.007876
19 H s : 0.917034 s : 0.917034
pz : 0.013005 p : 0.022732
px : 0.005278
py : 0.004448
20 H s : 0.935450 s : 0.935450
pz : 0.005748 p : 0.022804
px : 0.013694
py : 0.003363
21 H s : 0.922924 s : 0.922924
pz : 0.008215 p : 0.023143
px : 0.008077
py : 0.006851
22 H s : 0.928585 s : 0.928585
pz : 0.012831 p : 0.022933
px : 0.005054
py : 0.005048
23 H s : 0.922797 s : 0.922797
pz : 0.006435 p : 0.023407
px : 0.004238
py : 0.012734
*******************************
* LOEWDIN POPULATION ANALYSIS *
*******************************
----------------------
LOEWDIN ATOMIC CHARGES
----------------------
0 N : -0.048500
1 C : 0.085484
2 N : -0.029347
3 C : 0.039413
4 C : -0.094342
5 C : 0.017500
6 N : 0.058458
7 C : 0.035127
8 N : -0.146753
9 C : 0.031231
10 O : -0.187563
11 O : -0.185586
12 C : 0.025418
13 C : 0.029211
14 H : 0.032258
15 H : 0.038419
16 H : 0.040162
17 H : 0.030834
18 H : 0.043916
19 H : 0.039624
20 H : 0.035458
21 H : 0.038256
22 H : 0.033561
23 H : 0.037761
-------------------------------
LOEWDIN REDUCED ORBITAL CHARGES
-------------------------------
0 N s : 3.129339 s : 3.129339
pz : 1.527405 p : 3.864308
px : 1.176343
py : 1.160560
dz2 : 0.005255 d : 0.054854
dxz : 0.006408
dyz : 0.005692
dx2y2 : 0.020790
dxy : 0.016708
1 C s : 2.834871 s : 2.834871
pz : 0.912552 p : 2.811755
px : 0.972301
py : 0.926902
dz2 : 0.014950 d : 0.267890
dxz : 0.043871
dyz : 0.027837
dx2y2 : 0.094978
dxy : 0.086254
2 N s : 3.108633 s : 3.108633
pz : 1.539382 p : 3.861406
px : 1.158628
py : 1.163396
dz2 : 0.005047 d : 0.059308
dxz : 0.008070
dyz : 0.007289
dx2y2 : 0.016152
dxy : 0.022749
3 C s : 2.841592 s : 2.841592
pz : 0.894950 p : 2.864201
px : 0.958530
py : 1.010722
dz2 : 0.015618 d : 0.254794
dxz : 0.019796
dyz : 0.047377
dx2y2 : 0.057468
dxy : 0.114535
4 C s : 2.851937 s : 2.851937
pz : 1.135971 p : 3.119470
px : 0.938327
py : 1.045172
dz2 : 0.011200 d : 0.122935
dxz : 0.018912
dyz : 0.012136
dx2y2 : 0.047948
dxy : 0.032739
5 C s : 2.840417 s : 2.840417
pz : 1.006064 p : 2.975638
px : 0.944635
py : 1.024939
dz2 : 0.012505 d : 0.166445
dxz : 0.028396
dyz : 0.019921
dx2y2 : 0.057284
dxy : 0.048339
6 N s : 3.080663 s : 3.080663
pz : 1.439331 p : 3.791866
px : 1.176874
py : 1.175661
dz2 : 0.004787 d : 0.069013
dxz : 0.011303
dyz : 0.008633
dx2y2 : 0.022900
dxy : 0.021389
7 C s : 2.876132 s : 2.876132
pz : 1.020747 p : 2.946858
px : 1.012829
py : 0.913282
dz2 : 0.009919 d : 0.141882
dxz : 0.008127
dyz : 0.026186
dx2y2 : 0.050263
dxy : 0.047387
8 N s : 3.264981 s : 3.264981
pz : 1.208492 p : 3.827308
px : 1.111899
py : 1.506916
dz2 : 0.006222 d : 0.054465
dxz : 0.008215
dyz : 0.006034
dx2y2 : 0.010724
dxy : 0.023270
9 C s : 2.840902 s : 2.840902
pz : 1.088513 p : 3.040365
px : 1.095080
py : 0.856772
dz2 : 0.019089 d : 0.087502
dxz : 0.010794
dyz : 0.019556
dx2y2 : 0.024871
dxy : 0.013193
10 O s : 3.556508 s : 3.556508
pz : 1.434547 p : 4.600692
px : 1.489417
py : 1.676729
dz2 : 0.004316 d : 0.030362
dxz : 0.005965
dyz : 0.001335
dx2y2 : 0.008678
dxy : 0.010068
11 O s : 3.551446 s : 3.551446
pz : 1.424727 p : 4.603971
px : 1.736226
py : 1.443018
dz2 : 0.004224 d : 0.030168
dxz : 0.000107
dyz : 0.007267
dx2y2 : 0.012568
dxy : 0.006002
12 C s : 2.838855 s : 2.838855
pz : 1.092243 p : 3.046760
px : 1.041798
py : 0.912719
dz2 : 0.019045 d : 0.088966
dxz : 0.005113
dyz : 0.024720
dx2y2 : 0.023068
dxy : 0.017021
13 C s : 2.841265 s : 2.841265
pz : 1.091888 p : 3.043466
px : 0.922309
py : 1.029269
dz2 : 0.016454 d : 0.086058
dxz : 0.021810
dyz : 0.010010
dx2y2 : 0.015054
dxy : 0.022729
14 H s : 0.897239 s : 0.897239
pz : 0.016527 p : 0.070504
px : 0.045115
py : 0.008861
15 H s : 0.895009 s : 0.895009
pz : 0.022349 p : 0.066572
px : 0.031399
py : 0.012824
16 H s : 0.892687 s : 0.892687
pz : 0.015550 p : 0.067151
px : 0.036105
py : 0.015496
17 H s : 0.903325 s : 0.903325
pz : 0.040229 p : 0.065841
px : 0.014099
py : 0.011513
18 H s : 0.888970 s : 0.888970
pz : 0.025356 p : 0.067114
px : 0.016531
py : 0.025228
19 H s : 0.894712 s : 0.894712
pz : 0.038951 p : 0.065664
px : 0.012899
py : 0.013813
20 H s : 0.899242 s : 0.899242
pz : 0.013881 p : 0.065299
px : 0.041518
py : 0.009901
21 H s : 0.894411 s : 0.894411
pz : 0.022986 p : 0.067332
px : 0.025428
py : 0.018919
22 H s : 0.900921 s : 0.900921
pz : 0.038704 p : 0.065518
px : 0.014568
py : 0.012247
23 H s : 0.894061 s : 0.894061
pz : 0.016716 p : 0.068179
px : 0.012290
py : 0.039173
*****************************
* 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 N 7.3354 7.0000 -0.3354 3.1768 3.1768 -0.0000
1 C 5.7619 6.0000 0.2381 4.2311 4.2311 -0.0000
2 N 7.2784 7.0000 -0.2784 3.2557 3.2557 0.0000
3 C 5.8381 6.0000 0.1619 4.2127 4.2127 -0.0000
4 C 6.0108 6.0000 -0.0108 3.7045 3.7045 -0.0000
5 C 5.9080 6.0000 0.0920 4.0272 4.0272 -0.0000
6 N 7.2268 7.0000 -0.2268 3.5054 3.5054 -0.0000
7 C 5.8637 6.0000 0.1363 3.9251 3.9251 0.0000
8 N 7.1925 7.0000 -0.1925 3.1189 3.1189 -0.0000
9 C 5.8981 6.0000 0.1019 3.9180 3.9180 0.0000
10 O 8.2175 8.0000 -0.2175 2.3071 2.3071 0.0000
11 O 8.1923 8.0000 -0.1923 2.3578 2.3578 0.0000
12 C 5.9094 6.0000 0.0906 3.9074 3.9074 -0.0000
13 C 5.8950 6.0000 0.1050 3.9273 3.9273 -0.0000
14 H 0.9566 1.0000 0.0434 0.9992 0.9992 0.0000
15 H 0.9459 1.0000 0.0541 1.0062 1.0062 0.0000
16 H 0.9430 1.0000 0.0570 1.0131 1.0131 0.0000
17 H 0.9543 1.0000 0.0457 0.9921 0.9921 0.0000
18 H 0.9305 1.0000 0.0695 1.0104 1.0104 -0.0000
19 H 0.9398 1.0000 0.0602 0.9910 0.9910 0.0000
20 H 0.9583 1.0000 0.0417 0.9934 0.9934 -0.0000
21 H 0.9461 1.0000 0.0539 1.0088 1.0088 -0.0000
22 H 0.9515 1.0000 0.0485 0.9923 0.9923 0.0000
23 H 0.9462 1.0000 0.0538 1.0149 1.0149 -0.0000
Mayer bond orders larger than 0.100000
B( 0-N , 1-C ) : 1.0349 B( 0-N , 3-C ) : 1.0077 B( 0-N , 13-C ) : 0.9520
B( 1-C , 2-N ) : 1.0337 B( 1-C , 10-O ) : 2.0293 B( 2-N , 5-C ) : 1.0850
B( 2-N , 9-C ) : 0.9584 B( 3-C , 4-C ) : 1.0236 B( 3-C , 11-O ) : 2.0828
B( 4-C , 5-C ) : 1.3370 B( 4-C , 6-N ) : 1.1435 B( 5-C , 8-N ) : 1.4089
B( 6-N , 7-C ) : 1.2324 B( 6-N , 12-C ) : 0.9670 B( 7-C , 8-N ) : 1.5144
B( 7-C , 14-H ) : 0.9675 B( 9-C , 15-H ) : 0.9642 B( 9-C , 16-H ) : 0.9588
B( 9-C , 17-H ) : 0.9706 B( 12-C , 18-H ) : 0.9609 B( 12-C , 19-H ) : 0.9655
B( 12-C , 20-H ) : 0.9639 B( 13-C , 21-H ) : 0.9616 B( 13-C , 22-H ) : 0.9749
B( 13-C , 23-H ) : 0.9560
-------
TIMINGS
-------
Total SCF time: 0 days 0 hours 0 min 29 sec
Total time .... 29.770 sec
Sum of individual times .... 28.434 sec ( 95.5%)
SCF preparation .... 0.114 sec ( 0.4%)
Fock matrix formation .... 28.035 sec ( 94.2%)
Startup .... 0.003 sec ( 0.0% of F)
Split-RI-J .... 11.902 sec ( 42.5% of F)
XC integration .... 17.300 sec ( 61.7% of F)
XC Preparation .... 0.000 sec ( 0.0% of XC)
Basis function eval. .... 6.512 sec ( 37.6% of XC)
Density eval. .... 4.105 sec ( 23.7% of XC)
XC-Functional eval. .... 0.951 sec ( 5.5% of XC)
XC-Potential eval. .... 5.140 sec ( 29.7% of XC)
Diagonalization .... 0.000 sec ( 0.0%)
Density matrix formation .... 0.023 sec ( 0.1%)
Total Energy calculation .... 0.004 sec ( 0.0%)
Population analysis .... 0.009 sec ( 0.0%)
Orbital Transformation .... 0.023 sec ( 0.1%)
Orbital Orthonormalization .... 0.000 sec ( 0.0%)
DIIS solution .... 0.116 sec ( 0.4%)
SOSCF solution .... 0.109 sec ( 0.4%)
Finished LeanSCF after 29.8 sec
Maximum memory used throughout the entire LEANSCF-calculation: 27.8 MB
-------------------------------------------------------------------------------
DFT DISPERSION CORRECTION
DFTD4 V3.4.0
-------------------------------------------------------------------------------
The PBE functional is recognized
Active option DFTDOPT ... 5
------------------------- ----------------
Dispersion correction -0.028871806
------------------------- ----------------
------------------------- --------------------
FINAL SINGLE POINT ENERGY -679.126302219570
------------------------- --------------------
------------------------------------------------------------------------------
ORCA SCF GRADIENT CALCULATION
------------------------------------------------------------------------------
Nuc. rep. gradient (SHARK) ... done ( 0.0 sec)
HCore & Overlap gradient (SHARK) ... done ( 0.5 sec)
Split-RIJ-J gradient (SHARK) ... done ( 2.6 sec)
XC gradient ... done ( 9.1 sec)
Dispersion correction ... done ( 0.0 sec)
-------------------
DISPERSION GRADIENT
-------------------
1 N : 0.000360099 0.000240307 -0.000054975
2 C : 0.000371398 -0.000152001 -0.000040975
3 N : 0.000151771 -0.000426800 -0.000108874
4 C : 0.000164714 0.000401073 -0.000001977
5 C : -0.000249059 0.000090162 0.000014790
6 C : -0.000227940 -0.000231165 -0.000018738
7 N : -0.000394560 0.000053653 0.000048417
8 C : -0.000444966 -0.000123337 0.000040096
9 N : -0.000419822 -0.000291778 -0.000002259
10 C : 0.000112005 -0.000559378 -0.000012946
11 O : 0.000441163 -0.000205663 -0.000020565
12 O : 0.000127471 0.000514876 0.000017274
13 C : -0.000401803 0.000384107 0.000092023
14 C : 0.000429179 0.000282648 -0.000021549
15 H : -0.000106087 -0.000059093 0.000007694
16 H : 0.000025808 -0.000100578 -0.000017525
17 H : 0.000016378 -0.000126429 -0.000018134
18 H : 0.000031917 -0.000129349 0.000035292
19 H : -0.000087346 0.000100322 -0.000002737
20 H : -0.000089798 0.000091449 0.000059498
21 H : -0.000078169 0.000076374 0.000010813
22 H : 0.000092941 0.000040451 -0.000020142
23 H : 0.000102937 0.000060307 0.000029799
24 H : 0.000071769 0.000069842 -0.000014301
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 ... 0.0017734910
RMS gradient ... 0.0002090079
MAX gradient ... 0.0005593781
------------------
CARTESIAN GRADIENT
------------------
1 N : 0.020656855 0.023218308 -0.005579412
2 C : -0.007573090 0.004058816 0.010342068
3 N : 0.013699118 -0.025211504 -0.019772304
4 C : -0.009424370 0.000846054 0.005053124
5 C : 0.006941937 0.008309075 -0.000021330
6 C : 0.023810483 0.006574703 0.003364372
7 N : 0.005799357 -0.000963834 0.000154570
8 C : -0.061761012 0.004764550 0.008319377
9 N : -0.004777133 -0.001905621 0.000834838
10 C : -0.003674768 -0.011038473 0.007389675
11 O : 0.000307485 0.000424126 -0.000763585
12 O : 0.003955878 -0.014921817 -0.002332922
13 C : -0.006100662 0.003158779 0.001162422
14 C : 0.011652674 0.008292001 0.003680636
15 H : 0.001571403 -0.004764304 -0.000678349
16 H : -0.004606820 -0.001151535 0.001793503
17 H : 0.006234418 -0.002967067 0.001135961
18 H : -0.001511140 -0.000329129 -0.006916907
19 H : -0.003030700 -0.001696245 0.002538739
20 H : -0.001866255 -0.002088413 -0.005271075
21 H : 0.004677392 0.003572156 0.001091342
22 H : -0.000277044 0.006424618 0.001134710
23 H : -0.001917687 0.000199553 -0.006367718
24 H : 0.007213680 -0.002804796 -0.000291735
Difference to translation invariance:
: -0.0000000000 -0.0000000000 -0.0000000000
Difference to rotation invariance:
: -0.0001140440 -0.0000567160 -0.0001808698
Norm of the Cartesian gradient ... 0.0911177831
RMS gradient ... 0.0107383337
MAX gradient ... 0.0617610117
-------
TIMINGS
-------
Total SCF gradient time .... 12.313 sec
Densities .... 0.002 sec ( 0.0%)
One electron gradient .... 0.526 sec ( 4.3%)
RI-J Coulomb gradient .... 2.616 sec ( 21.2%)
XC gradient .... 9.129 sec ( 74.1%)
Maximum memory used throughout the entire SCFGRAD-calculation: 37.7 MB
------------------------------------------------------------------------------
ORCA GEOMETRY RELAXATION STEP
------------------------------------------------------------------------------
Reading the OPT-File .... done
Getting information on internals .... done
Copying old internal coords+grads .... done
Making the new internal coordinates .... (2022 redundants) done
Validating the new internal coordinates .... (2022 redundants) done
Calculating the B-matrix .... done
Calculating the G,G- and P matrices .... done
Transforming gradient to internals .... done
Projecting the internal gradient .... done
Number of atoms .... 24
Number of internal coordinates .... 119
Current Energy .... -679.126302220 Eh
Current gradient norm .... 0.091117783 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 .... 0.972128364
Lowest eigenvalues of augmented Hessian:
-0.020971731 0.013547444 0.014120133 0.015752061 0.016780858
Length of the computed step .... 0.241171068
The final length of the internal step .... 0.241171068
Converting the step to Cartesian space:
Initial RMS(Int)= 0.0221081155
Transforming coordinates:
Iter 0: RMS(Cart)= 0.0579250961 RMS(Int)= 0.5759735245
done
Storing new coordinates .... done
.--------------------.
----------------------|Geometry convergence|-------------------------
Item value Tolerance Converged
---------------------------------------------------------------------
RMS gradient 0.0090089881 0.0001000000 NO
MAX gradient 0.0311690203 0.0003000000 NO
RMS step 0.0221081155 0.0020000000 NO
MAX step 0.0551120190 0.0040000000 NO
-------------------------------------------------------------------------
........................................................
Max(Bonds) 0.0292 Max(Angles) 3.14
Max(Dihed) 2.55 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,N 0) 1.4456 0.020435 -0.0226 1.4231
2. B(N 2,C 1) 1.4427 0.023730 -0.0264 1.4163
3. B(C 3,N 0) 1.4419 0.012412 -0.0131 1.4288
4. B(C 4,C 3) 1.4528 0.011245 -0.0112 1.4416
5. B(C 5,C 4) 1.4001 0.007125 -0.0058 1.3944
6. B(C 5,N 2) 1.4137 0.025683 -0.0259 1.3878
7. B(N 6,C 4) 1.4115 0.030213 -0.0292 1.3823
8. B(C 7,N 6) 1.3881 0.017278 -0.0157 1.3724
9. B(N 8,C 7) 1.3588 0.022847 -0.0192 1.3397
10. B(N 8,C 5) 1.3914 0.031169 -0.0288 1.3626
11. B(C 9,N 2) 1.4768 0.015436 -0.0191 1.4577
12. B(O 10,C 1) 1.2235 0.000071 -0.0000 1.2235
13. B(O 11,C 3) 1.2221 -0.015202 0.0076 1.2297
14. B(C 12,N 6) 1.4618 0.005237 -0.0061 1.4557
15. B(C 13,N 0) 1.4826 0.020527 -0.0259 1.4567
16. B(H 14,C 7) 1.0944 -0.000932 0.0013 1.0957
17. B(H 15,C 9) 1.0986 -0.004075 0.0058 1.1044
18. B(H 16,C 9) 1.0979 -0.004266 0.0061 1.1040
19. B(H 17,C 9) 1.0993 -0.006778 0.0097 1.1090
20. B(H 18,C 12) 1.0997 -0.003873 0.0056 1.1052
21. B(H 19,C 12) 1.0996 -0.005914 0.0085 1.1081
22. B(H 20,C 12) 1.0980 -0.004989 0.0071 1.1052
23. B(H 21,C 13) 1.0988 -0.003581 0.0051 1.1039
24. B(H 22,C 13) 1.0987 -0.006600 0.0094 1.1082
25. B(H 23,C 13) 1.0985 -0.003711 0.0053 1.1038
26. A(C 3,N 0,C 13) 119.08 0.009332 -1.30 117.78
27. A(C 1,N 0,C 13) 117.56 0.009904 -1.35 116.21
28. A(C 1,N 0,C 3) 121.86 -0.019418 2.95 124.81
29. A(N 0,C 1,N 2) 120.09 0.013996 -1.96 118.13
30. A(N 0,C 1,O 10) 120.06 -0.007596 1.11 121.17
31. A(N 2,C 1,O 10) 119.68 -0.006502 0.98 120.65
32. A(C 1,N 2,C 9) 119.29 0.009963 -1.04 118.25
33. A(C 1,N 2,C 5) 115.46 -0.011699 1.96 117.42
34. A(C 5,N 2,C 9) 119.45 0.000946 0.27 119.72
35. A(N 0,C 3,C 4) 113.86 0.016452 -2.10 111.76
36. A(N 0,C 3,O 11) 119.96 -0.012333 1.56 121.52
37. A(C 4,C 3,O 11) 126.18 -0.004119 0.54 126.73
38. A(C 3,C 4,N 6) 131.28 0.002625 -0.40 130.88
39. A(C 3,C 4,C 5) 123.27 -0.003968 0.47 123.74
40. A(C 5,C 4,N 6) 105.45 0.001342 -0.07 105.38
41. A(N 2,C 5,C 4) 122.56 0.004295 -0.63 121.93
42. A(C 4,C 5,N 8) 109.57 -0.012767 1.73 111.30
43. A(N 2,C 5,N 8) 127.80 0.008469 -1.07 126.73
44. A(C 7,N 6,C 12) 125.71 -0.011494 1.54 127.26
45. A(C 4,N 6,C 12) 126.13 -0.002578 0.32 126.46
46. A(C 4,N 6,C 7) 108.13 0.014073 -1.87 106.26
47. A(N 8,C 7,H 14) 124.09 0.006720 -0.76 123.34
48. A(N 6,C 7,H 14) 126.46 0.017015 -2.38 124.07
49. A(N 6,C 7,N 8) 109.45 -0.023734 3.14 112.59
50. A(C 5,N 8,C 7) 107.40 0.021084 -2.93 104.47
51. A(H 15,C 9,H 17) 108.35 -0.001160 0.22 108.57
52. A(N 2,C 9,H 17) 112.16 0.001526 -0.34 111.82
53. A(H 15,C 9,H 16) 108.47 -0.005038 1.03 109.50
54. A(N 2,C 9,H 16) 109.74 0.006385 -1.11 108.63
55. A(H 16,C 9,H 17) 108.63 -0.004103 0.56 109.19
56. A(N 2,C 9,H 15) 109.41 0.002010 -0.29 109.12
57. A(H 19,C 12,H 20) 108.56 -0.002105 0.40 108.95
58. A(H 18,C 12,H 20) 108.80 -0.002825 0.48 109.28
59. A(N 6,C 12,H 20) 110.26 0.004269 -0.72 109.54
60. A(H 18,C 12,H 19) 107.78 -0.000430 0.06 107.84
61. A(N 6,C 12,H 19) 110.76 -0.000838 0.13 110.89
62. A(N 6,C 12,H 18) 110.61 0.001705 -0.31 110.30
63. A(H 21,C 13,H 23) 108.02 -0.008146 1.54 109.57
64. A(N 0,C 13,H 23) 110.20 0.007642 -1.29 108.90
65. A(H 21,C 13,H 22) 108.51 -0.002006 0.30 108.81
66. A(N 0,C 13,H 22) 111.15 -0.000528 0.02 111.17
67. A(H 22,C 13,H 23) 108.61 -0.002167 0.32 108.93
68. A(N 0,C 13,H 21) 110.27 0.004741 -0.81 109.46
69. D(N 2,C 1,N 0,C 13) -174.99 0.001852 -0.98 -175.97
70. D(O 10,C 1,N 0,C 3) -165.59 -0.000541 -0.39 -165.98
71. D(O 10,C 1,N 0,C 13) 0.32 0.000117 0.78 1.10
72. D(N 2,C 1,N 0,C 3) 19.11 0.001194 -2.15 16.95
73. D(C 5,N 2,C 1,O 10) 165.17 -0.000501 0.79 165.95
74. D(C 5,N 2,C 1,N 0) -19.51 -0.002285 2.55 -16.96
75. D(C 9,N 2,C 1,N 0) -172.57 -0.000617 -0.15 -172.72
76. D(C 9,N 2,C 1,O 10) 12.11 0.001168 -1.91 10.20
77. D(O 11,C 3,N 0,C 13) 5.85 0.000341 -0.85 4.99
78. D(O 11,C 3,N 0,C 1) 171.55 0.001005 0.34 171.89
79. D(C 4,C 3,N 0,C 1) -9.33 0.000960 0.72 -8.61
80. D(C 4,C 3,N 0,C 13) -175.03 0.000297 -0.47 -175.50
81. D(N 6,C 4,C 3,N 0) -178.57 0.000483 -0.57 -179.15
82. D(C 5,C 4,C 3,O 11) -179.42 0.000586 0.12 -179.30
83. D(C 5,C 4,C 3,N 0) 1.52 0.000702 -0.29 1.23
84. D(N 6,C 4,C 3,O 11) 0.48 0.000368 -0.16 0.33
85. D(N 8,C 5,C 4,N 6) -0.30 -0.000446 0.40 0.10
86. D(N 8,C 5,C 4,C 3) 179.62 -0.000613 0.19 179.81
87. D(N 2,C 5,C 4,C 3) -3.32 -0.000461 0.67 -2.64
88. D(N 8,C 5,N 2,C 9) -18.46 -0.000471 1.57 -16.88
89. D(N 2,C 5,C 4,N 6) 176.76 -0.000293 0.89 177.65
90. D(N 8,C 5,N 2,C 1) -171.47 -0.001374 -0.76 -172.22
91. D(C 4,C 5,N 2,C 9) 165.05 0.000028 0.90 165.95
92. D(C 4,C 5,N 2,C 1) 12.04 -0.000875 -1.43 10.61
93. D(C 12,N 6,C 4,C 5) 178.97 0.000300 -0.51 178.47
94. D(C 12,N 6,C 4,C 3) -0.94 0.000493 -0.26 -1.21
95. D(C 7,N 6,C 4,C 5) 0.37 0.000383 -0.33 0.04
96. D(C 7,N 6,C 4,C 3) -179.54 0.000577 -0.09 -179.63
97. D(H 14,C 7,N 6,C 4) 179.96 -0.000022 -0.02 179.94
98. D(N 8,C 7,N 6,C 12) -178.92 -0.000071 0.32 -178.61
99. D(N 8,C 7,N 6,C 4) -0.32 0.000001 0.12 -0.19
100. D(H 14,C 7,N 6,C 12) 1.36 -0.000095 0.17 1.53
101. D(C 5,N 8,C 7,H 14) 179.85 -0.000235 0.27 180.12
102. D(C 5,N 8,C 7,N 6) 0.13 -0.000296 0.13 0.26
103. D(C 7,N 8,C 5,C 4) 0.12 0.000478 -0.34 -0.22
104. D(C 7,N 8,C 5,N 2) -176.75 0.000526 -0.88 -177.63
105. D(H 17,C 9,N 2,C 1) 69.63 -0.001713 1.33 70.97
106. D(H 16,C 9,N 2,C 5) 38.50 0.003494 -2.19 36.31
107. D(H 16,C 9,N 2,C 1) -169.52 -0.001501 1.05 -168.47
108. D(H 15,C 9,N 2,C 5) 157.40 0.002395 -1.78 155.62
109. D(H 15,C 9,N 2,C 1) -50.62 -0.002600 1.47 -49.16
110. D(H 20,C 12,N 6,C 4) 165.63 0.000168 0.06 165.69
111. D(H 19,C 12,N 6,C 7) 104.17 0.000054 -0.08 104.09
112. D(H 19,C 12,N 6,C 4) -74.19 -0.000217 0.17 -74.02
113. D(H 18,C 12,N 6,C 7) -136.40 0.000079 -0.12 -136.51
114. D(H 18,C 12,N 6,C 4) 45.24 -0.000192 0.13 45.38
115. D(H 23,C 13,N 0,C 1) 159.05 -0.000445 -0.05 159.00
116. D(H 22,C 13,N 0,C 3) 85.82 -0.001994 1.26 87.09
117. D(H 22,C 13,N 0,C 1) -80.49 0.001570 -0.49 -80.98
118. D(H 21,C 13,N 0,C 3) -153.80 -0.001708 1.12 -152.68
119. D(H 21,C 13,N 0,C 1) 39.89 0.001856 -0.64 39.25
----------------------------------------------------------------------------
Geometry step timings:
Preparation and reading OPT file: 0.000 s ( 0.606 %)
Internal coordinates : 0.000 s ( 0.887 %)
B/P matrices and projection : 0.002 s (35.172 %)
Hessian update/contruction : 0.001 s (12.784 %)
Making the step : 0.001 s (28.228 %)
Converting the step to Cartesian: 0.000 s ( 3.418 %)
Storing new data : 0.000 s ( 1.038 %)
Checking convergence : 0.000 s ( 1.125 %)
Final printing : 0.001 s (16.721 %)
Total time : 0.005 s
Time for energy+gradient : 46.577 s
Time for complete geometry iter : 46.779 s
*************************************************************
* GEOMETRY OPTIMIZATION CYCLE 2 *
*************************************************************
---------------------------------
CARTESIAN COORDINATES (ANGSTROEM)
---------------------------------
N 1.540770 0.676358 -0.214910
C 1.691308 -0.738788 -0.213912
N 0.524555 -1.534249 -0.323340
C 0.313178 1.366358 0.026585
C -0.807388 0.460971 0.078154
C -0.693230 -0.921320 -0.064047
N -2.155267 0.699480 0.270576
C -2.771228 -0.526450 0.236275
N -1.908337 -1.530519 0.030923
C 0.655923 -2.976952 -0.161209
O 2.798560 -1.257775 -0.175106
O 0.277627 2.588650 0.156802
C -2.780441 1.993748 0.500775
C 2.772204 1.454153 -0.192723
H -3.849717 -0.675207 0.360085
H 1.483955 -3.338442 -0.796365
H -0.287470 -3.454727 -0.478370
H 0.869905 -3.255693 0.890672
H -2.381930 2.743398 -0.206888
H -2.575590 2.354356 1.528380
H -3.873386 1.906179 0.362264
H 3.524754 0.969823 -0.839047
H 3.179456 1.529531 0.835123
H 2.560386 2.469815 -0.569396
----------------------------
CARTESIAN COORDINATES (A.U.)
----------------------------
NO LB ZA FRAG MASS X Y Z
0 N 7.0000 0 14.007 2.911633 1.278131 -0.406121
1 C 6.0000 0 12.011 3.196108 -1.396107 -0.404234
2 N 7.0000 0 14.007 0.991266 -2.899310 -0.611024
3 C 6.0000 0 12.011 0.591822 2.582043 0.050239
4 C 6.0000 0 12.011 -1.525743 0.871110 0.147689
5 C 6.0000 0 12.011 -1.310014 -1.741042 -0.121031
6 N 7.0000 0 14.007 -4.072864 1.321826 0.511314
7 C 6.0000 0 12.011 -5.236861 -0.994846 0.446495
8 N 7.0000 0 14.007 -3.606234 -2.892262 0.058437
9 C 6.0000 0 12.011 1.239515 -5.625623 -0.304642
10 O 8.0000 0 15.999 5.288512 -2.376850 -0.330903
11 O 8.0000 0 15.999 0.524640 4.891840 0.296314
12 C 6.0000 0 12.011 -5.254271 3.767637 0.946327
13 C 6.0000 0 12.011 5.238706 2.747950 -0.364193
14 H 1.0000 0 1.008 -7.274911 -1.275956 0.680462
15 H 1.0000 0 1.008 2.804269 -6.308741 -1.504911
16 H 1.0000 0 1.008 -0.543240 -6.528488 -0.903989
17 H 1.0000 0 1.008 1.643883 -6.152368 1.683125
18 H 1.0000 0 1.008 -4.501195 5.184271 -0.390963
19 H 1.0000 0 1.008 -4.867159 4.449088 2.888219
20 H 1.0000 0 1.008 -7.319638 3.602156 0.684580
21 H 1.0000 0 1.008 6.660819 1.832701 -1.585570
22 H 1.0000 0 1.008 6.008302 2.890394 1.578153
23 H 1.0000 0 1.008 4.838428 4.667274 -1.076003
--------------------------------
INTERNAL COORDINATES (ANGSTROEM)
--------------------------------
N 0 0 0 0.000000000000 0.00000000 0.00000000
C 1 0 0 1.423130487320 0.00000000 0.00000000
N 2 1 0 1.416348609197 118.11769375 0.00000000
C 1 2 3 1.428776303552 124.81913522 16.95690123
C 4 1 2 1.441546193812 111.75348724 351.41783375
C 3 2 1 1.387773616638 117.41191417 343.02705812
N 5 4 1 1.382276866249 130.88939847 180.84464451
C 7 5 4 1.372402107425 106.26252833 180.38145569
N 8 7 5 1.339740907900 112.59548668 359.80742212
C 3 2 1 1.457715588610 118.23003485 187.26539122
O 2 1 3 1.223462437866 121.16932194 177.05298812
O 4 1 2 1.229722558078 121.51691141 171.90397551
C 7 5 4 1.455665739773 126.45697307 358.80661027
C 1 2 3 1.456669886077 116.20118117 184.05461018
H 8 7 5 1.095717363941 124.07040498 179.94130666
H 10 3 2 1.104415890395 109.11981481 310.83196874
H 10 3 2 1.104015967639 108.62330176 191.51534967
H 10 3 2 1.109025994481 111.81616279 70.95921318
H 13 7 5 1.105248237137 110.30120334 45.37955363
H 13 7 5 1.108140052550 110.89095317 285.98342382
H 13 7 5 1.105161704122 109.53957633 165.69299415
H 14 1 2 1.103920732394 109.45801880 39.25927274
H 14 1 2 1.108153082902 111.16951019 279.03074845
H 14 1 2 1.103775462465 108.89900381 159.00754358
---------------------------
INTERNAL COORDINATES (A.U.)
---------------------------
N 0 0 0 0.000000000000 0.00000000 0.00000000
C 1 0 0 2.689326873869 0.00000000 0.00000000
N 2 1 0 2.676510981542 118.11769375 0.00000000
C 1 2 3 2.699995920349 124.81913522 16.95690123
C 4 1 2 2.724127515701 111.75348724 351.41783375
C 3 2 1 2.622512071327 117.41191417 343.02705812
N 5 4 1 2.612124718466 130.88939847 180.84464451
C 7 5 4 2.593464128650 106.26252833 180.38145569
N 8 7 5 2.531743406343 112.59548668 359.80742212
C 3 2 1 2.754683243620 118.23003485 187.26539122
O 2 1 3 2.312008942706 121.16932194 177.05298812
O 4 1 2 2.323838855472 121.51691141 171.90397551
C 7 5 4 2.750809590702 126.45697307 358.80661027
C 1 2 3 2.752707152216 116.20118117 184.05461018
H 8 7 5 2.070605738030 124.07040498 179.94130666
H 10 3 2 2.087043570797 109.11981481 310.83196874
H 10 3 2 2.086287826315 108.62330176 191.51534967
H 10 3 2 2.095755404968 111.81616279 70.95921318
H 13 7 5 2.088616478188 110.30120334 45.37955363
H 13 7 5 2.094081217348 110.89095317 285.98342382
H 13 7 5 2.088452954487 109.53957633 165.69299415
H 14 1 2 2.086107857782 109.45801880 39.25927274
H 14 1 2 2.094105841145 111.16951019 279.03074845
H 14 1 2 2.085833337400 108.89900381 159.00754358
------------------------------------------------------------------------------
___
/ \ - 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 ... 246
Number of shells ... 114
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 ... 796
# of shells in Aux-J ... 260
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 = 114
=> 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 ... 6555
Shell pairs after pre-screening ... 5622
Total number of primitive shell pairs ... 24083
Primitive shell pairs kept ... 14134
la=0 lb=0: 1687 shell pairs
la=1 lb=0: 2035 shell pairs
la=1 lb=1: 646 shell pairs
la=2 lb=0: 717 shell pairs
la=2 lb=1: 448 shell pairs
la=2 lb=2: 89 shell pairs
Checking whether 4 symmetric matrices of dimension 246 fit in memory
:Max Core in MB = 4096.00
MB in use = 11.01
MB left = 4084.99
MB needed = 0.93
Data fit in memory = YES
Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.0 sec)
Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 923.222840281196 Eh
Diagonalization of the overlap matrix:
Smallest eigenvalue ... 6.110e-04
Time for diagonalization ... 0.006 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 ... 0.009 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 ... 116181
Total number of batches ... 1827
Average number of points per batch ... 63
Average number of grid points per atom ... 4841
Grids setup in 1.2 sec
Initializing property integral containers ... done ( 0.0 sec)
SHARK setup successfully completed in 1.4 seconds
Maximum memory used throughout the entire STARTUP-calculation: 49.8 MB
Occupation numbers will be reassigned to an Aufbau configuration
**** ENERGY FILE WAS UPDATED (orca.en.tmp) ****
Finished Guess after 0.1 sec
Maximum memory used throughout the entire GUESS-calculation: 18.0 MB
----------------------------------------D-I-I-S--------------------------------------------
Iteration Energy (Eh) Delta-E RMSDP MaxDP DIISErr Damp Time(sec)
-------------------------------------------------------------------------------------------
*** Starting incremental Fock matrix formation ***
1 -679.1067397721636780 0.00e+00 2.93e-04 8.21e-03 9.16e-03 0.700 2.0
2 -679.1077227806264318 -9.83e-04 2.53e-04 7.60e-03 6.39e-03 0.700 1.6
***Turning on AO-DIIS***
3 -679.1084187256057021 -6.96e-04 1.83e-04 5.48e-03 4.73e-03 0.700 1.6
4 -679.1088956384613766 -4.77e-04 4.50e-04 1.51e-02 3.36e-03 0.000 1.6
*** Initializing SOSCF ***
---------------------------------------S-O-S-C-F--------------------------------------
Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec)
--------------------------------------------------------------------------------------
5 -679.1100130087046409 -1.12e-03 3.37e-05 1.17e-03 1.04e-03 1.6
*** Restarting incremental Fock matrix formation ***
6 -679.1100149110478696 -1.90e-06 6.06e-05 2.69e-03 3.15e-04 2.0
7 -679.1099938565531602 2.11e-05 4.82e-05 2.05e-03 9.97e-04 1.5
8 -679.1100175960187926 -2.37e-05 2.05e-05 5.51e-04 8.33e-05 1.5
9 -679.1100161181501562 1.48e-06 1.44e-05 4.27e-04 2.15e-04 1.5
10 -679.1100179962721768 -1.88e-06 8.98e-06 2.75e-04 5.58e-05 1.4
11 -679.1100176338349002 3.62e-07 6.28e-06 2.34e-04 1.16e-04 1.4
12 -679.1100180650954599 -4.31e-07 1.93e-06 8.43e-05 1.03e-05 1.4
13 -679.1100180497627434 1.53e-08 1.27e-06 5.31e-05 2.20e-05 1.3
14 -679.1100180689462604 -1.92e-08 6.40e-07 1.92e-05 2.59e-06 1.3
15 -679.1100180656343355 3.31e-09 4.24e-07 1.28e-05 5.84e-06 1.3
**** Energy Check signals convergence ****
*****************************************************
* SUCCESS *
* SCF CONVERGED AFTER 15 CYCLES *
*****************************************************
**** ENERGY FILE WAS UPDATED (orca.en.tmp) ****
----------------
TOTAL SCF ENERGY
----------------
Total Energy : -679.11001806397405 Eh -18479.52307 eV
Components:
Nuclear Repulsion : 923.22284028119577 Eh 25122.17067 eV
Electronic Energy : -1602.33285834516983 Eh -43601.69374 eV
One Electron Energy: -2756.28322439670501 Eh -75002.27958 eV
Two Electron Energy: 1153.95036605153518 Eh 31400.58584 eV
Virial components:
Potential Energy : -1351.58717366852329 Eh -36778.55678 eV
Kinetic Energy : 672.47715560454924 Eh 18299.03371 eV
Virial Ratio : 2.00986332755566
DFT components:
N(Alpha) : 51.000029668367 electrons
N(Beta) : 51.000029668367 electrons
N(Total) : 102.000059336733 electrons
E(X) : -87.606150258813 Eh
E(C) : -3.469890626941 Eh
E(XC) : -91.076040885754 Eh
---------------
SCF CONVERGENCE
---------------
Last Energy change ... -3.3119e-09 Tolerance : 1.0000e-08
Last MAX-Density change ... 1.2794e-05 Tolerance : 1.0000e-07
Last RMS-Density change ... 4.2447e-07 Tolerance : 5.0000e-09
Last DIIS Error ... 1.0393e-03 Tolerance : 5.0000e-07
Last Orbital Gradient ... 5.8416e-06 Tolerance : 1.0000e-05
Last Orbital Rotation ... 7.4844e-06 Tolerance : 1.0000e-05
Total SCF time: 0 days 0 hours 0 min 24 sec
Finished LeanSCF after 24.3 sec
Maximum memory used throughout the entire LEANSCF-calculation: 27.9 MB
-------------------------------------------------------------------------------
DFT DISPERSION CORRECTION
DFTD4 V3.4.0
-------------------------------------------------------------------------------
------------------------- ----------------
Dispersion correction -0.029346949
------------------------- ----------------
------------------------- --------------------
FINAL SINGLE POINT ENERGY -679.139365013370
------------------------- --------------------
------------------------------------------------------------------------------
ORCA SCF GRADIENT CALCULATION
------------------------------------------------------------------------------
Nuc. rep. gradient (SHARK) ... done ( 0.0 sec)
HCore & Overlap gradient (SHARK) ... done ( 0.5 sec)
Split-RIJ-J gradient (SHARK) ... done ( 2.5 sec)
XC gradient ... done ( 8.9 sec)
Dispersion correction ... done ( 0.0 sec)
-------------------
DISPERSION GRADIENT
-------------------
1 N : 0.000364071 0.000239525 -0.000054338
2 C : 0.000365693 -0.000154777 -0.000041621
3 N : 0.000145549 -0.000426029 -0.000101845
4 C : 0.000165239 0.000406227 -0.000003115
5 C : -0.000350201 0.000031927 0.000020596
6 C : -0.000477271 -0.000140460 0.000024590
7 N : -0.000364797 0.000014183 0.000038981
8 C : -0.000142311 -0.000114877 -0.000000140
9 N : -0.000416002 -0.000304468 -0.000006555
10 C : 0.000110425 -0.000558692 -0.000012007
11 O : 0.000446296 -0.000206727 -0.000023954
12 O : 0.000130633 0.000525237 0.000015670
13 C : -0.000405852 0.000382713 0.000093692
14 C : 0.000438223 0.000285395 -0.000021740
15 H : -0.000099581 -0.000057892 0.000006555
16 H : 0.000029125 -0.000101466 -0.000017514
17 H : 0.000015827 -0.000127542 -0.000017570
18 H : 0.000033913 -0.000130435 0.000034959
19 H : -0.000087907 0.000099507 -0.000000904
20 H : -0.000091710 0.000091300 0.000058401
21 H : -0.000079151 0.000077297 0.000011631
22 H : 0.000094681 0.000038562 -0.000019905
23 H : 0.000104116 0.000059761 0.000029557
24 H : 0.000070991 0.000071730 -0.000013424
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 ... 0.0017792260
RMS gradient ... 0.0002096838
MAX gradient ... 0.0005586922
------------------
CARTESIAN GRADIENT
------------------
1 N : 0.011804710 0.010901787 -0.004566186
2 C : -0.002448217 0.003325211 0.006461842
3 N : 0.002305735 -0.012731902 -0.013486615
4 C : -0.003676298 -0.001308980 0.002836270
5 C : -0.005598805 0.001147519 0.000481682
6 C : 0.003410330 0.003171753 0.005414428
7 N : 0.010733211 -0.000512358 -0.000623578
8 C : -0.013595034 0.003355728 0.001880458
9 N : 0.000331651 -0.000532954 -0.000374710
10 C : -0.001812289 0.001514260 0.005699664
11 O : -0.002747503 0.000711816 0.000193977
12 O : 0.001011205 -0.004221157 -0.000418977
13 C : -0.000472645 -0.000761345 -0.000308852
14 C : -0.001213555 -0.001259321 0.003053182
15 H : 0.001712933 -0.003895708 -0.000549211
16 H : -0.001035649 -0.000677508 -0.000771192
17 H : 0.001344534 -0.001496231 -0.000683987
18 H : -0.000323006 -0.000400538 -0.000847223
19 H : -0.001184492 0.000576110 -0.000021294
20 H : -0.000622652 -0.000112279 -0.000129972
21 H : 0.000275220 0.001646288 0.000061465
22 H : 0.000138756 0.002036268 -0.001154054
23 H : -0.001013040 -0.000084596 -0.000587545
24 H : 0.002674901 -0.000391861 -0.001559571
Difference to translation invariance:
: -0.0000000000 0.0000000000 -0.0000000000
Difference to rotation invariance:
: -0.0001223740 -0.0000220441 -0.0002813584
Norm of the Cartesian gradient ... 0.0351623956
RMS gradient ... 0.0041439281
MAX gradient ... 0.0135950345
-------
TIMINGS
-------
Total SCF gradient time .... 11.893 sec
Densities .... 0.001 sec ( 0.0%)
One electron gradient .... 0.459 sec ( 3.9%)
RI-J Coulomb gradient .... 2.521 sec ( 21.2%)
XC gradient .... 8.884 sec ( 74.7%)
Maximum memory used throughout the entire SCFGRAD-calculation: 37.7 MB
------------------------------------------------------------------------------
ORCA GEOMETRY RELAXATION STEP
------------------------------------------------------------------------------
Reading the OPT-File .... done
Getting information on internals .... done
Copying old internal coords+grads .... done
Making the new internal coordinates .... (2022 redundants) done
Validating the new internal coordinates .... (2022 redundants) done
Calculating the B-matrix .... done
Calculating the G,G- and P matrices .... done
Transforming gradient to internals .... done
Projecting the internal gradient .... done
Number of atoms .... 24
Number of internal coordinates .... 119
Current Energy .... -679.139365013 Eh
Current gradient norm .... 0.035162396 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 .... 0.966600962
Lowest eigenvalues of augmented Hessian:
-0.003373707 0.013558694 0.014120319 0.015752645 0.016795797
Length of the computed step .... 0.265141605
The final length of the internal step .... 0.265141605
Converting the step to Cartesian space:
Initial RMS(Int)= 0.0243054911
Transforming coordinates:
Iter 0: RMS(Cart)= 0.0343593693 RMS(Int)= 0.0245099712
done
Storing new coordinates .... done
The predicted energy change is .... -0.001805439
Previously predicted energy change .... -0.011095760
Actually observed energy change .... -0.013062794
Ratio of predicted to observed change .... 1.177277984
New trust radius .... 0.450000000
.--------------------.
----------------------|Geometry convergence|-------------------------
Item value Tolerance Converged
---------------------------------------------------------------------
Energy change -0.0130627938 0.0000050000 NO
RMS gradient 0.0022472292 0.0001000000 NO
MAX gradient 0.0077922507 0.0003000000 NO
RMS step 0.0243054911 0.0020000000 NO
MAX step 0.0813580097 0.0040000000 NO
-------------------------------------------------------------------------
........................................................
Max(Bonds) 0.0123 Max(Angles) 2.00
Max(Dihed) 4.66 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,N 0) 1.4231 0.005025 -0.0087 1.4145
2. B(N 2,C 1) 1.4163 0.007043 -0.0123 1.4041
3. B(C 3,N 0) 1.4288 0.002779 -0.0043 1.4245
4. B(C 4,C 3) 1.4415 0.002366 -0.0036 1.4380
5. B(C 5,C 4) 1.3943 0.000637 -0.0010 1.3932
6. B(C 5,N 2) 1.3878 0.004478 -0.0080 1.3798
7. B(N 6,C 4) 1.3823 -0.000878 -0.0004 1.3818
8. B(C 7,N 6) 1.3724 0.004793 -0.0068 1.3656
9. B(N 8,C 7) 1.3397 0.003246 -0.0049 1.3348
10. B(N 8,C 5) 1.3626 0.003077 -0.0056 1.3570
11. B(C 9,N 2) 1.4577 0.001260 -0.0032 1.4545
12. B(O 10,C 1) 1.2235 -0.002782 0.0018 1.2253
13. B(O 11,C 3) 1.2297 -0.004269 0.0033 1.2330
14. B(C 12,N 6) 1.4557 0.001993 -0.0035 1.4522
15. B(C 13,N 0) 1.4567 0.000654 -0.0026 1.4541
16. B(H 14,C 7) 1.0957 -0.001219 0.0024 1.0981
17. B(H 15,C 9) 1.1044 -0.000109 0.0005 1.1050
18. B(H 16,C 9) 1.1040 -0.000306 0.0009 1.1049
19. B(H 17,C 9) 1.1090 -0.000767 0.0020 1.1111
20. B(H 18,C 12) 1.1052 -0.000025 0.0004 1.1056
21. B(H 19,C 12) 1.1081 -0.000272 0.0010 1.1091
22. B(H 20,C 12) 1.1052 -0.000409 0.0012 1.1063
23. B(H 21,C 13) 1.1039 -0.000125 0.0005 1.1044
24. B(H 22,C 13) 1.1082 -0.000923 0.0023 1.1105
25. B(H 23,C 13) 1.1038 -0.000340 0.0010 1.1047
26. A(C 3,N 0,C 13) 117.77 0.004521 -0.76 117.01
27. A(C 1,N 0,C 13) 116.20 0.003028 -0.44 115.76
28. A(C 1,N 0,C 3) 124.82 -0.007792 2.00 126.82
29. A(N 0,C 1,N 2) 118.12 0.006257 -1.31 116.81
30. A(N 0,C 1,O 10) 121.17 -0.002547 0.59 121.76
31. A(N 2,C 1,O 10) 120.65 -0.003736 0.78 121.43
32. A(C 1,N 2,C 9) 118.23 0.004194 0.01 118.24
33. A(C 1,N 2,C 5) 117.41 -0.005031 1.81 119.23
34. A(C 5,N 2,C 9) 119.70 -0.000126 0.94 120.64
35. A(N 0,C 3,C 4) 111.75 0.004748 -0.86 110.90
36. A(N 0,C 3,O 11) 121.52 -0.003393 0.62 122.14
37. A(C 4,C 3,O 11) 126.73 -0.001353 0.23 126.95
38. A(C 3,C 4,N 6) 130.89 -0.000758 0.08 130.97
39. A(C 3,C 4,C 5) 123.74 -0.000174 0.05 123.79
40. A(C 5,C 4,N 6) 105.37 0.000931 -0.13 105.24
41. A(N 2,C 5,C 4) 121.92 0.001619 -0.41 121.52
42. A(C 4,C 5,N 8) 111.29 -0.001681 0.46 111.75
43. A(N 2,C 5,N 8) 126.73 0.000053 -0.01 126.72
44. A(C 7,N 6,C 12) 127.26 -0.002601 0.56 127.82
45. A(C 4,N 6,C 12) 126.46 -0.000094 0.03 126.48
46. A(C 4,N 6,C 7) 106.26 0.002697 -0.59 105.67
47. A(N 8,C 7,H 14) 123.33 -0.001791 0.43 123.76
48. A(N 6,C 7,H 14) 124.07 0.006733 -1.46 122.61
49. A(N 6,C 7,N 8) 112.60 -0.004942 1.04 113.63
50. A(C 5,N 8,C 7) 104.48 0.002994 -0.77 103.70
51. A(H 15,C 9,H 17) 108.57 0.000354 -0.14 108.43
52. A(N 2,C 9,H 17) 111.82 0.000766 -0.30 111.52
53. A(H 15,C 9,H 16) 109.50 -0.002072 0.78 110.28
54. A(N 2,C 9,H 16) 108.62 0.001856 -0.47 108.16
55. A(H 16,C 9,H 17) 109.18 -0.001336 0.20 109.38
56. A(N 2,C 9,H 15) 109.12 0.000352 -0.04 109.08
57. A(H 19,C 12,H 20) 108.95 -0.001046 0.30 109.26
58. A(H 18,C 12,H 20) 109.27 -0.001733 0.48 109.75
59. A(N 6,C 12,H 20) 109.54 0.001866 -0.44 109.10
60. A(H 18,C 12,H 19) 107.84 -0.000296 0.00 107.84
61. A(N 6,C 12,H 19) 110.89 -0.000141 0.01 110.90
62. A(N 6,C 12,H 18) 110.30 0.001253 -0.32 109.98
63. A(H 21,C 13,H 23) 109.56 -0.003782 1.21 110.77
64. A(N 0,C 13,H 23) 108.90 0.002976 -0.71 108.19
65. A(H 21,C 13,H 22) 108.81 0.000372 -0.19 108.62
66. A(N 0,C 13,H 22) 111.17 -0.000977 0.12 111.29
67. A(H 22,C 13,H 23) 108.93 0.000259 -0.15 108.78
68. A(N 0,C 13,H 21) 109.46 0.001063 -0.25 109.20
69. D(N 2,C 1,N 0,C 13) -175.95 0.000735 -0.48 -176.43
70. D(O 10,C 1,N 0,C 3) -165.99 0.000623 -2.99 -168.98
71. D(O 10,C 1,N 0,C 13) 1.11 0.000048 0.59 1.70
72. D(N 2,C 1,N 0,C 3) 16.96 0.001310 -4.06 12.89
73. D(C 5,N 2,C 1,O 10) 165.96 -0.001246 3.61 169.56
74. D(C 5,N 2,C 1,N 0) -16.97 -0.001895 4.66 -12.31
75. D(C 9,N 2,C 1,N 0) -172.73 0.000522 -1.66 -174.39
76. D(C 9,N 2,C 1,O 10) 10.20 0.001171 -2.71 7.49
77. D(O 11,C 3,N 0,C 13) 4.99 0.000652 -1.79 3.20
78. D(O 11,C 3,N 0,C 1) 171.90 -0.000138 1.90 173.80
79. D(C 4,C 3,N 0,C 1) -8.58 0.000077 1.42 -7.16
80. D(C 4,C 3,N 0,C 13) -175.50 0.000868 -2.27 -177.76
81. D(N 6,C 4,C 3,N 0) -179.16 0.000067 0.02 -179.14
82. D(C 5,C 4,C 3,O 11) -179.29 0.000492 -0.61 -179.90
83. D(C 5,C 4,C 3,N 0) 1.23 0.000273 -0.10 1.13
84. D(N 6,C 4,C 3,O 11) 0.33 0.000287 -0.49 -0.16
85. D(N 8,C 5,C 4,N 6) 0.10 -0.000080 0.04 0.14
86. D(N 8,C 5,C 4,C 3) 179.80 -0.000246 0.13 179.93
87. D(N 2,C 5,C 4,C 3) -2.64 -0.000461 0.96 -1.68
88. D(N 8,C 5,N 2,C 9) -16.88 -0.001285 4.15 -12.72
89. D(N 2,C 5,C 4,N 6) 177.66 -0.000294 0.87 178.53
90. D(N 8,C 5,N 2,C 1) -172.27 0.000110 -1.92 -174.19
91. D(C 4,C 5,N 2,C 9) 165.96 -0.001001 3.16 169.12
92. D(C 4,C 5,N 2,C 1) 10.57 0.000394 -2.92 7.65
93. D(C 12,N 6,C 4,C 5) 178.47 0.000065 -0.28 178.20
94. D(C 12,N 6,C 4,C 3) -1.19 0.000244 -0.38 -1.57
95. D(C 7,N 6,C 4,C 5) 0.05 0.000034 -0.02 0.03
96. D(C 7,N 6,C 4,C 3) -179.62 0.000214 -0.12 -179.74
97. D(H 14,C 7,N 6,C 4) 179.94 -0.000000 -0.03 179.91
98. D(N 8,C 7,N 6,C 12) -178.60 -0.000054 0.26 -178.34
99. D(N 8,C 7,N 6,C 4) -0.19 0.000030 -0.00 -0.20
100. D(H 14,C 7,N 6,C 12) 1.53 -0.000084 0.23 1.77
101. D(C 5,N 8,C 7,H 14) -179.88 -0.000033 0.05 -179.84
102. D(C 5,N 8,C 7,N 6) 0.25 -0.000075 0.03 0.27
103. D(C 7,N 8,C 5,C 4) -0.21 0.000086 -0.04 -0.25
104. D(C 7,N 8,C 5,N 2) -177.62 0.000269 -0.91 -178.53
105. D(H 17,C 9,N 2,C 1) 70.96 -0.000989 2.55 73.51
106. D(H 16,C 9,N 2,C 5) 36.32 0.002713 -4.49 31.83
107. D(H 16,C 9,N 2,C 1) -168.48 -0.000942 2.29 -166.19
108. D(H 15,C 9,N 2,C 5) 155.64 0.001504 -3.83 151.81
109. D(H 15,C 9,N 2,C 1) -49.17 -0.002150 2.95 -46.22
110. D(H 20,C 12,N 6,C 4) 165.69 -0.000098 0.32 166.01
111. D(H 19,C 12,N 6,C 7) 104.08 -0.000149 0.09 104.18
112. D(H 19,C 12,N 6,C 4) -74.02 -0.000278 0.41 -73.60
113. D(H 18,C 12,N 6,C 7) -136.52 0.000202 -0.11 -136.63
114. D(H 18,C 12,N 6,C 4) 45.38 0.000074 0.21 45.59
115. D(H 23,C 13,N 0,C 1) 159.01 -0.000871 -0.07 158.94
116. D(H 22,C 13,N 0,C 3) 87.07 -0.001419 3.22 90.29
117. D(H 22,C 13,N 0,C 1) -80.97 0.000765 -0.64 -81.61
118. D(H 21,C 13,N 0,C 3) -152.70 -0.000880 2.90 -149.80
119. D(H 21,C 13,N 0,C 1) 39.26 0.001303 -0.96 38.30
----------------------------------------------------------------------------
Geometry step timings:
Preparation and reading OPT file: 0.000 s ( 0.654 %)
Internal coordinates : 0.000 s ( 1.105 %)
B/P matrices and projection : 0.002 s (37.151 %)
Hessian update/contruction : 0.000 s ( 9.445 %)
Making the step : 0.001 s (28.021 %)
Converting the step to Cartesian: 0.000 s ( 3.359 %)
Storing new data : 0.000 s ( 1.262 %)
Checking convergence : 0.000 s ( 1.375 %)
Final printing : 0.001 s (17.628 %)
Total time : 0.004 s
Time for energy+gradient : 38.114 s
Time for complete geometry iter : 38.170 s
*************************************************************
* GEOMETRY OPTIMIZATION CYCLE 3 *
*************************************************************
---------------------------------
CARTESIAN COORDINATES (ANGSTROEM)
---------------------------------
N 1.529366 0.657187 -0.175493
C 1.697354 -0.747080 -0.198927
N 0.528681 -1.522910 -0.261930
C 0.314504 1.366889 0.046563
C -0.804517 0.465095 0.092216
C -0.691040 -0.917170 -0.039676
N -2.154267 0.703682 0.267275
C -2.753307 -0.523010 0.231137
N -1.898483 -1.530843 0.042984
C 0.662021 -2.967935 -0.163315
O 2.808288 -1.263953 -0.201092
O 0.282687 2.594395 0.158744
C -2.781504 1.994815 0.487150
C 2.754948 1.439405 -0.194697
H -3.837353 -0.655676 0.345573
H 1.480934 -3.301339 -0.825993
H -0.294310 -3.423982 -0.476938
H 0.898639 -3.285385 0.874797
H -2.373419 2.738598 -0.221808
H -2.583498 2.360988 1.515209
H -3.873459 1.896754 0.338738
H 3.484736 0.954350 -0.866960
H 3.201855 1.514014 0.819127
H 2.509745 2.455808 -0.551384
----------------------------
CARTESIAN COORDINATES (A.U.)
----------------------------
NO LB ZA FRAG MASS X Y Z
0 N 7.0000 0 14.007 2.890082 1.241904 -0.331635
1 C 6.0000 0 12.011 3.207533 -1.411776 -0.375918
2 N 7.0000 0 14.007 0.999062 -2.877883 -0.494976
3 C 6.0000 0 12.011 0.594326 2.583046 0.087992
4 C 6.0000 0 12.011 -1.520317 0.878903 0.174262
5 C 6.0000 0 12.011 -1.305877 -1.733201 -0.074977
6 N 7.0000 0 14.007 -4.070975 1.329767 0.505077
7 C 6.0000 0 12.011 -5.202997 -0.988346 0.436786
8 N 7.0000 0 14.007 -3.587613 -2.892874 0.081227
9 C 6.0000 0 12.011 1.251038 -5.608584 -0.308621
10 O 8.0000 0 15.999 5.306896 -2.388524 -0.380010
11 O 8.0000 0 15.999 0.534201 4.902695 0.299984
12 C 6.0000 0 12.011 -5.256281 3.769655 0.920581
13 C 6.0000 0 12.011 5.206097 2.720082 -0.367924
14 H 1.0000 0 1.008 -7.251547 -1.239047 0.653039
15 H 1.0000 0 1.008 2.798560 -6.238627 -1.560900
16 H 1.0000 0 1.008 -0.556166 -6.470388 -0.901282
17 H 1.0000 0 1.008 1.698182 -6.208477 1.653127
18 H 1.0000 0 1.008 -4.485112 5.175200 -0.419157
19 H 1.0000 0 1.008 -4.882104 4.461621 2.863330
20 H 1.0000 0 1.008 -7.319776 3.584345 0.640122
21 H 1.0000 0 1.008 6.585197 1.803461 -1.638317
22 H 1.0000 0 1.008 6.050630 2.861072 1.547925
23 H 1.0000 0 1.008 4.742730 4.640805 -1.041964
--------------------------------
INTERNAL COORDINATES (ANGSTROEM)
--------------------------------
N 0 0 0 0.000000000000 0.00000000 0.00000000
C 1 0 0 1.414473625942 0.00000000 0.00000000
N 2 1 0 1.404164861365 116.77138244 0.00000000
C 1 2 3 1.424385644745 126.76486537 12.90245305
C 4 1 2 1.437888950425 110.86856975 352.95794736
C 3 2 1 1.379868482562 119.07276957 347.67609012
N 5 4 1 1.381808332306 130.98927870 180.83978958
C 7 5 4 1.365623974360 105.66607545 180.29013305
N 8 7 5 1.334860979220 113.64194470 359.80981879
C 3 2 1 1.454510175769 118.00680056 185.54876242
O 2 1 3 1.225290986167 121.76938980 178.06723202
O 4 1 2 1.233031297458 122.15487879 173.88576646
C 7 5 4 1.452169373508 126.48466589 358.45826644
C 1 2 3 1.454058443713 115.70592098 183.69862840
H 8 7 5 1.098112691167 122.60208516 179.90564257
H 10 3 2 1.104951712697 109.08978049 313.73370392
H 10 3 2 1.104946867767 108.14684036 193.76724913
H 10 3 2 1.111053905354 111.51397461 73.48323439
H 13 7 5 1.105607399380 109.97535259 45.59448515
H 13 7 5 1.109140914599 110.90158548 286.40122181
H 13 7 5 1.106348691692 109.09854024 166.01489425
H 14 1 2 1.104448534504 109.19125499 38.37102308
H 14 1 2 1.110464584701 111.30298829 278.46343711
H 14 1 2 1.104728285050 108.18744601 158.97648196
---------------------------
INTERNAL COORDINATES (A.U.)
---------------------------
N 0 0 0 0.000000000000 0.00000000 0.00000000
C 1 0 0 2.672967776686 0.00000000 0.00000000
N 2 1 0 2.653487034855 116.77138244 0.00000000
C 1 2 3 2.691698777656 126.76486537 12.90245305
C 4 1 2 2.717216327295 110.86856975 352.95794736
C 3 2 1 2.607573532871 119.07276957 347.67609012
N 5 4 1 2.611239317629 130.98927870 180.83978958
C 7 5 4 2.580655313457 105.66607545 180.29013305
N 8 7 5 2.522521677584 113.64194470 359.80981879
C 3 2 1 2.748625891205 118.00680056 185.54876242
O 2 1 3 2.315464398218 121.76938980 178.06723202
O 4 1 2 2.330091466749 122.15487879 173.88576646
C 7 5 4 2.744202415997 126.48466589 358.45826644
C 1 2 3 2.747772241334 115.70592098 183.69862840
H 8 7 5 2.075132250490 122.60208516 179.90564257
H 10 3 2 2.088056128205 109.08978049 313.73370392
H 10 3 2 2.088046972614 108.14684036 193.76724913
H 10 3 2 2.099587601143 111.51397461 73.48323439
H 13 7 5 2.089295196465 109.97535259 45.59448515
H 13 7 5 2.095972572518 110.90158548 286.40122181
H 13 7 5 2.090696035919 109.09854024 166.01489425
H 14 1 2 2.087105259223 109.19125499 38.37102308
H 14 1 2 2.098473946504 111.30298829 278.46343711
H 14 1 2 2.087633911141 108.18744601 158.97648196
------------------------------------------------------------------------------
___
/ \ - 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 ... 246
Number of shells ... 114
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 ... 796
# of shells in Aux-J ... 260
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 = 114
=> 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 ... 6555
Shell pairs after pre-screening ... 5628
Total number of primitive shell pairs ... 24083
Primitive shell pairs kept ... 14149
la=0 lb=0: 1688 shell pairs
la=1 lb=0: 2036 shell pairs
la=1 lb=1: 647 shell pairs
la=2 lb=0: 717 shell pairs
la=2 lb=1: 451 shell pairs
la=2 lb=2: 89 shell pairs
Checking whether 4 symmetric matrices of dimension 246 fit in memory
:Max Core in MB = 4096.00
MB in use = 11.01
MB left = 4084.99
MB needed = 0.93
Data fit in memory = YES
Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.0 sec)
Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 925.487922551769 Eh
Diagonalization of the overlap matrix:
Smallest eigenvalue ... 5.977e-04
Time for diagonalization ... 0.006 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 ... 116140
Total number of batches ... 1827
Average number of points per batch ... 63
Average number of grid points per atom ... 4839
Grids setup in 1.2 sec
Initializing property integral containers ... done ( 0.0 sec)
SHARK setup successfully completed in 1.4 seconds
Maximum memory used throughout the entire STARTUP-calculation: 49.8 MB
Occupation numbers will be reassigned to an Aufbau configuration
**** ENERGY FILE WAS UPDATED (orca.en.tmp) ****
Finished Guess after 0.1 sec
Maximum memory used throughout the entire GUESS-calculation: 18.0 MB
----------------------------------------D-I-I-S--------------------------------------------
Iteration Energy (Eh) Delta-E RMSDP MaxDP DIISErr Damp Time(sec)
-------------------------------------------------------------------------------------------
*** Starting incremental Fock matrix formation ***
1 -679.1082572106467978 0.00e+00 1.86e-04 4.86e-03 2.31e-02 0.700 1.9
2 -679.1093543136714743 -1.10e-03 1.71e-04 4.75e-03 1.79e-02 0.700 1.6
***Turning on AO-DIIS***
3 -679.1101893969132561 -8.35e-04 1.30e-04 3.70e-03 1.30e-02 0.700 1.5
4 -679.1107763023726420 -5.87e-04 3.17e-04 9.07e-03 9.23e-03 0.000 1.5
*** Initializing SOSCF ***
---------------------------------------S-O-S-C-F--------------------------------------
Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec)
--------------------------------------------------------------------------------------
5 -679.1121457883975836 -1.37e-03 1.70e-05 6.93e-04 4.77e-04 1.6
*** Restarting incremental Fock matrix formation ***
6 -679.1121459292985492 -1.41e-07 3.44e-05 1.73e-03 2.01e-04 1.9
7 -679.1121386894001262 7.24e-06 2.67e-05 1.29e-03 6.01e-04 1.5
8 -679.1121469295985662 -8.24e-06 9.54e-06 3.40e-04 4.09e-05 1.4
9 -679.1121466230708847 3.07e-07 6.96e-06 2.97e-04 9.71e-05 1.4
10 -679.1121469851802885 -3.62e-07 3.23e-06 9.04e-05 1.27e-05 1.4
11 -679.1121469536437871 3.15e-08 2.02e-06 4.89e-05 2.22e-05 1.4
12 -679.1121469959182377 -4.23e-08 8.86e-07 3.50e-05 5.71e-06 1.3
13 -679.1121469913389319 4.58e-09 5.97e-07 2.64e-05 1.44e-05 1.3
**** Energy Check signals convergence ****
*****************************************************
* SUCCESS *
* SCF CONVERGED AFTER 13 CYCLES *
*****************************************************
**** ENERGY FILE WAS UPDATED (orca.en.tmp) ****
----------------
TOTAL SCF ENERGY
----------------
Total Energy : -679.11214699521042 Eh -18479.58100 eV
Components:
Nuclear Repulsion : 925.48792255176909 Eh 25183.80669 eV
Electronic Energy : -1604.60006954697951 Eh -43663.38770 eV
One Electron Energy: -2760.73181081035773 Eh -75123.33177 eV
Two Electron Energy: 1156.13174126337822 Eh 31459.94407 eV
Virial components:
Potential Energy : -1351.69011081512190 Eh -36781.35784 eV
Kinetic Energy : 672.57796381991136 Eh 18301.77684 eV
Virial Ratio : 2.00971513122165
DFT components:
N(Alpha) : 51.000031145096 electrons
N(Beta) : 51.000031145096 electrons
N(Total) : 102.000062290192 electrons
E(X) : -87.630949436489 Eh
E(C) : -3.472809385392 Eh
E(XC) : -91.103758821881 Eh
---------------
SCF CONVERGENCE
---------------
Last Energy change ... -4.5793e-09 Tolerance : 1.0000e-08
Last MAX-Density change ... 2.6369e-05 Tolerance : 1.0000e-07
Last RMS-Density change ... 5.9684e-07 Tolerance : 5.0000e-09
Last DIIS Error ... 4.7668e-04 Tolerance : 5.0000e-07
Last Orbital Gradient ... 1.4448e-05 Tolerance : 1.0000e-05
Last Orbital Rotation ... 1.7815e-05 Tolerance : 1.0000e-05
Total SCF time: 0 days 0 hours 0 min 21 sec
Finished LeanSCF after 21.2 sec
Maximum memory used throughout the entire LEANSCF-calculation: 28.0 MB
-------------------------------------------------------------------------------
DFT DISPERSION CORRECTION
DFTD4 V3.4.0
-------------------------------------------------------------------------------
------------------------- ----------------
Dispersion correction -0.029432207
------------------------- ----------------
------------------------- --------------------
FINAL SINGLE POINT ENERGY -679.141579201814
------------------------- --------------------
------------------------------------------------------------------------------
ORCA SCF GRADIENT CALCULATION
------------------------------------------------------------------------------
Nuc. rep. gradient (SHARK) ... done ( 0.0 sec)
HCore & Overlap gradient (SHARK) ... done ( 0.5 sec)
Split-RIJ-J gradient (SHARK) ... done ( 2.5 sec)
XC gradient ... done ( 8.9 sec)
Dispersion correction ... done ( 0.0 sec)
-------------------
DISPERSION GRADIENT
-------------------
1 N : 0.000360547 0.000235822 -0.000044464
2 C : 0.000358996 -0.000157404 -0.000040826
3 N : 0.000143729 -0.000422917 -0.000083354
4 C : 0.000166422 0.000404137 0.000000628
5 C : -0.000430502 -0.000017397 0.000028224
6 C : -0.000685536 -0.000070908 0.000056209
7 N : -0.000340895 -0.000014800 0.000031031
8 C : 0.000126498 -0.000106662 -0.000030149
9 N : -0.000413702 -0.000306104 -0.000004638
10 C : 0.000107803 -0.000555222 -0.000017572
11 O : 0.000445559 -0.000205733 -0.000032400
12 O : 0.000134886 0.000527582 0.000014407
13 C : -0.000408328 0.000379932 0.000088141
14 C : 0.000437826 0.000286854 -0.000026368
15 H : -0.000091910 -0.000056245 0.000004868
16 H : 0.000030364 -0.000101736 -0.000018876
17 H : 0.000015284 -0.000128134 -0.000017949
18 H : 0.000033137 -0.000129905 0.000033379
19 H : -0.000088398 0.000099451 -0.000001965
20 H : -0.000092718 0.000091622 0.000056980
21 H : -0.000079196 0.000077260 0.000010618
22 H : 0.000095751 0.000037889 -0.000021654
23 H : 0.000104750 0.000059594 0.000028853
24 H : 0.000069632 0.000073024 -0.000013123
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 ... 0.0018477806
RMS gradient ... 0.0002177630
MAX gradient ... 0.0006855362
------------------
CARTESIAN GRADIENT
------------------
1 N : 0.003205620 0.002069246 -0.003456450
2 C : -0.000557107 0.001569007 0.003458941
3 N : -0.000347395 -0.003072109 -0.008496328
4 C : -0.000270555 -0.001706011 0.002608131
5 C : -0.004077248 -0.001386084 -0.000289825
6 C : -0.002594434 0.000887618 0.003869376
7 N : 0.004706322 0.000099641 -0.000242815
8 C : 0.002054080 0.003179064 0.000015844
9 N : 0.001394012 0.000680439 -0.000444670
10 C : -0.000021696 0.002784026 0.003778748
11 O : -0.000797125 0.000032344 0.000546248
12 O : 0.000006470 0.000351282 -0.000139679
13 C : 0.000819723 -0.001261512 -0.000323973
14 C : -0.003122863 -0.002827914 0.001878790
15 H : 0.000376524 -0.002301225 -0.000139622
16 H : -0.000300306 -0.000261326 -0.000669681
17 H : 0.000121736 -0.000321821 -0.000850054
18 H : 0.000109143 -0.000284086 0.000401145
19 H : -0.000424168 0.000338219 -0.000224721
20 H : -0.000197784 0.000111055 0.000412661
21 H : -0.000360765 0.000431957 -0.000172656
22 H : -0.000112884 0.000557916 -0.000918484
23 H : -0.000317379 0.000194547 0.000548324
24 H : 0.000708078 0.000135726 -0.001149250
Difference to translation invariance:
: -0.0000000000 -0.0000000000 -0.0000000000
Difference to rotation invariance:
: -0.0001132452 0.0000430668 -0.0004077896
Norm of the Cartesian gradient ... 0.0164716827
RMS gradient ... 0.0019412064
MAX gradient ... 0.0084963282
-------
TIMINGS
-------
Total SCF gradient time .... 11.883 sec
Densities .... 0.001 sec ( 0.0%)
One electron gradient .... 0.473 sec ( 4.0%)
RI-J Coulomb gradient .... 2.518 sec ( 21.2%)
XC gradient .... 8.865 sec ( 74.6%)
Maximum memory used throughout the entire SCFGRAD-calculation: 37.7 MB
------------------------------------------------------------------------------
ORCA GEOMETRY RELAXATION STEP
------------------------------------------------------------------------------
Reading the OPT-File .... done
Getting information on internals .... done
Copying old internal coords+grads .... done
Making the new internal coordinates .... (2022 redundants) done
Validating the new internal coordinates .... (2022 redundants) done
Calculating the B-matrix .... done
Calculating the G,G- and P matrices .... done
Transforming gradient to internals .... done
Projecting the internal gradient .... done
Number of atoms .... 24
Number of internal coordinates .... 119
Current Energy .... -679.141579202 Eh
Current gradient norm .... 0.016471683 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 .... 0.963325213
Lowest eigenvalues of augmented Hessian:
-0.001312275 0.013064917 0.014094355 0.014459800 0.015757597
Length of the computed step .... 0.278552460
The final length of the internal step .... 0.278552460
Converting the step to Cartesian space:
Initial RMS(Int)= 0.0255348621
Transforming coordinates:
Iter 0: RMS(Cart)= 0.0320494848 RMS(Int)= 0.9971377336
done
Storing new coordinates .... done
The predicted energy change is .... -0.000707048
Previously predicted energy change .... -0.001805439
Actually observed energy change .... -0.002214188
Ratio of predicted to observed change .... 1.226398771
New trust radius .... 0.675000000
.--------------------.
----------------------|Geometry convergence|-------------------------
Item value Tolerance Converged
---------------------------------------------------------------------
Energy change -0.0022141884 0.0000050000 NO
RMS gradient 0.0009167421 0.0001000000 NO
MAX gradient 0.0045658654 0.0003000000 NO
RMS step 0.0255348621 0.0020000000 NO
MAX step 0.0866419457 0.0040000000 NO
-------------------------------------------------------------------------
........................................................
Max(Bonds) 0.0047 Max(Angles) 1.22
Max(Dihed) 4.96 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,N 0) 1.4145 -0.000950 -0.0013 1.4132
2. B(N 2,C 1) 1.4042 -0.000034 -0.0043 1.3999
3. B(C 3,N 0) 1.4244 -0.000469 -0.0004 1.4240
4. B(C 4,C 3) 1.4379 -0.000689 -0.0002 1.4377
5. B(C 5,C 4) 1.3932 -0.001304 0.0008 1.3940
6. B(C 5,N 2) 1.3799 -0.000317 -0.0032 1.3767
7. B(N 6,C 4) 1.3818 -0.004566 0.0047 1.3865
8. B(C 7,N 6) 1.3656 -0.000736 -0.0014 1.3643
9. B(N 8,C 7) 1.3349 -0.001386 -0.0005 1.3344
10. B(N 8,C 5) 1.3570 -0.003671 0.0020 1.3590
11. B(C 9,N 2) 1.4545 -0.001735 0.0014 1.4559
12. B(O 10,C 1) 1.2253 -0.000737 0.0009 1.2262
13. B(O 11,C 3) 1.2330 0.000337 0.0009 1.2339
14. B(C 12,N 6) 1.4522 -0.000321 -0.0005 1.4516
15. B(C 13,N 0) 1.4541 -0.003445 0.0043 1.4584
16. B(H 14,C 7) 1.0981 -0.000108 0.0008 1.0989
17. B(H 15,C 9) 1.1050 0.000261 -0.0001 1.1049
18. B(H 16,C 9) 1.1049 0.000266 -0.0000 1.1049
19. B(H 17,C 9) 1.1111 0.000478 -0.0000 1.1110
20. B(H 18,C 12) 1.1056 0.000212 -0.0000 1.1056
21. B(H 19,C 12) 1.1091 0.000383 -0.0001 1.1090
22. B(H 20,C 12) 1.1063 0.000343 -0.0001 1.1063
23. B(H 21,C 13) 1.1044 0.000237 -0.0001 1.1044
24. B(H 22,C 13) 1.1105 0.000387 0.0002 1.1107
25. B(H 23,C 13) 1.1047 0.000341 -0.0002 1.1045
26. A(C 3,N 0,C 13) 116.93 0.000670 -0.29 116.64
27. A(C 1,N 0,C 13) 115.71 0.000105 -0.08 115.63
28. A(C 1,N 0,C 3) 126.76 -0.000895 1.08 127.84
29. A(N 0,C 1,N 2) 116.77 0.000851 -0.55 116.22
30. A(N 0,C 1,O 10) 121.77 -0.000090 0.22 121.99
31. A(N 2,C 1,O 10) 121.43 -0.000766 0.37 121.80
32. A(C 1,N 2,C 9) 118.01 0.000381 0.49 118.50
33. A(C 1,N 2,C 5) 119.07 -0.000888 1.22 120.29
34. A(C 5,N 2,C 9) 120.41 -0.000007 0.85 121.27
35. A(N 0,C 3,C 4) 110.87 0.000336 -0.25 110.62
36. A(N 0,C 3,O 11) 122.15 -0.000208 0.21 122.36
37. A(C 4,C 3,O 11) 126.97 -0.000131 0.05 127.02
38. A(C 3,C 4,N 6) 130.99 -0.000790 0.16 131.14
39. A(C 3,C 4,C 5) 123.77 0.000128 0.01 123.78
40. A(C 5,C 4,N 6) 105.24 0.000662 -0.17 105.07
41. A(N 2,C 5,C 4) 121.52 0.000250 -0.25 121.27
42. A(C 4,C 5,N 8) 111.74 0.000610 0.12 111.87
43. A(N 2,C 5,N 8) 126.71 -0.000864 0.16 126.87
44. A(C 7,N 6,C 12) 127.82 -0.000042 0.22 128.04
45. A(C 4,N 6,C 12) 126.48 0.000945 -0.16 126.32
46. A(C 4,N 6,C 7) 105.67 -0.000903 -0.06 105.60
47. A(N 8,C 7,H 14) 123.76 -0.002782 0.68 124.43
48. A(N 6,C 7,H 14) 122.60 0.002064 -0.93 121.68
49. A(N 6,C 7,N 8) 113.64 0.000717 0.25 113.89
50. A(C 5,N 8,C 7) 103.71 -0.001087 -0.14 103.57
51. A(H 15,C 9,H 17) 108.44 0.000381 -0.19 108.25
52. A(N 2,C 9,H 17) 111.51 0.000441 -0.27 111.24
53. A(H 15,C 9,H 16) 110.28 -0.000737 0.60 110.89
54. A(N 2,C 9,H 16) 108.15 -0.000020 -0.13 108.01
55. A(H 16,C 9,H 17) 109.37 -0.000151 0.01 109.38
56. A(N 2,C 9,H 15) 109.09 0.000067 0.00 109.09
57. A(H 19,C 12,H 20) 109.26 -0.000272 0.17 109.43
58. A(H 18,C 12,H 20) 109.75 -0.000656 0.34 110.09
59. A(N 6,C 12,H 20) 109.10 0.000408 -0.21 108.89
60. A(H 18,C 12,H 19) 107.84 -0.000059 -0.04 107.80
61. A(N 6,C 12,H 19) 110.90 0.000076 -0.03 110.87
62. A(N 6,C 12,H 18) 109.98 0.000479 -0.22 109.76
63. A(H 21,C 13,H 23) 110.74 -0.001473 0.91 111.65
64. A(N 0,C 13,H 23) 108.19 0.000753 -0.36 107.82
65. A(H 21,C 13,H 22) 108.62 0.000585 -0.29 108.33
66. A(N 0,C 13,H 22) 111.30 -0.000206 0.00 111.31
67. A(H 22,C 13,H 23) 108.80 0.000408 -0.18 108.62
68. A(N 0,C 13,H 21) 109.19 -0.000097 -0.06 109.13
69. D(N 2,C 1,N 0,C 13) -176.30 0.000278 -1.11 -177.41
70. D(O 10,C 1,N 0,C 3) -169.03 0.000920 -4.09 -173.13
71. D(O 10,C 1,N 0,C 13) 1.77 0.000080 -0.24 1.53
72. D(N 2,C 1,N 0,C 3) 12.90 0.001118 -4.96 7.94
73. D(C 5,N 2,C 1,O 10) 169.60 -0.000941 3.84 173.44
74. D(C 5,N 2,C 1,N 0) -12.32 -0.001125 4.70 -7.62
75. D(C 9,N 2,C 1,N 0) -174.45 0.000651 -2.04 -176.49
76. D(C 9,N 2,C 1,O 10) 7.47 0.000835 -2.90 4.58
77. D(O 11,C 3,N 0,C 13) 3.19 0.000533 -2.21 0.98
78. D(O 11,C 3,N 0,C 1) 173.89 -0.000363 1.73 175.61
79. D(C 4,C 3,N 0,C 1) -7.04 -0.000554 2.74 -4.30
80. D(C 4,C 3,N 0,C 13) -177.74 0.000342 -1.19 -178.93
81. D(N 6,C 4,C 3,N 0) -179.16 0.000073 -0.54 -179.70
82. D(C 5,C 4,C 3,O 11) -179.85 -0.000018 0.27 -179.57
83. D(C 5,C 4,C 3,N 0) 1.14 0.000185 -0.83 0.31
84. D(N 6,C 4,C 3,O 11) -0.14 -0.000130 0.56 0.41
85. D(N 8,C 5,C 4,N 6) 0.13 -0.000037 0.11 0.24
86. D(N 8,C 5,C 4,C 3) 179.89 -0.000128 0.33 180.23
87. D(N 2,C 5,C 4,C 3) -1.70 -0.000285 0.97 -0.73
88. D(N 8,C 5,N 2,C 9) -12.67 -0.001245 4.71 -7.95
89. D(N 2,C 5,C 4,N 6) 178.53 -0.000193 0.75 179.28
90. D(N 8,C 5,N 2,C 1) -174.36 0.000510 -2.05 -176.40
91. D(C 4,C 5,N 2,C 9) 169.18 -0.001093 3.97 173.16
92. D(C 4,C 5,N 2,C 1) 7.49 0.000662 -2.79 4.71
93. D(C 12,N 6,C 4,C 5) 178.20 0.000043 -0.27 177.94
94. D(C 12,N 6,C 4,C 3) -1.54 0.000140 -0.51 -2.05
95. D(C 7,N 6,C 4,C 5) 0.03 0.000056 -0.18 -0.15
96. D(C 7,N 6,C 4,C 3) -179.71 0.000153 -0.43 -180.14
97. D(H 14,C 7,N 6,C 4) 179.91 -0.000063 0.17 180.08
98. D(N 8,C 7,N 6,C 12) -178.33 -0.000069 0.29 -178.04
99. D(N 8,C 7,N 6,C 4) -0.19 -0.000059 0.19 -0.00
100. D(H 14,C 7,N 6,C 12) 1.77 -0.000074 0.27 2.04
101. D(C 5,N 8,C 7,H 14) -179.84 0.000043 -0.10 -179.94
102. D(C 5,N 8,C 7,N 6) 0.26 0.000034 -0.12 0.14
103. D(C 7,N 8,C 5,C 4) -0.23 0.000006 0.00 -0.23
104. D(C 7,N 8,C 5,N 2) -178.53 0.000148 -0.66 -179.20
105. D(H 17,C 9,N 2,C 1) 73.48 -0.000445 2.46 75.94
106. D(H 16,C 9,N 2,C 5) 31.89 0.001587 -4.78 27.11
107. D(H 16,C 9,N 2,C 1) -166.23 -0.000376 2.21 -164.02
108. D(H 15,C 9,N 2,C 5) 151.86 0.000724 -4.13 147.73
109. D(H 15,C 9,N 2,C 1) -46.27 -0.001238 2.87 -43.40
110. D(H 20,C 12,N 6,C 4) 166.01 -0.000121 0.29 166.30
111. D(H 19,C 12,N 6,C 7) 104.17 -0.000171 0.23 104.40
112. D(H 19,C 12,N 6,C 4) -73.60 -0.000147 0.35 -73.25
113. D(H 18,C 12,N 6,C 7) -136.64 0.000111 0.02 -136.62
114. D(H 18,C 12,N 6,C 4) 45.59 0.000136 0.13 45.73
115. D(H 23,C 13,N 0,C 1) 158.98 -0.000754 0.30 159.27
116. D(H 22,C 13,N 0,C 3) 90.20 -0.000798 3.60 93.80
117. D(H 22,C 13,N 0,C 1) -81.54 0.000102 -0.16 -81.70
118. D(H 21,C 13,N 0,C 3) -149.89 -0.000263 3.19 -146.70
119. D(H 21,C 13,N 0,C 1) 38.37 0.000636 -0.56 37.81
----------------------------------------------------------------------------
Geometry step timings:
Preparation and reading OPT file: 0.000 s ( 0.055 %)
Internal coordinates : 0.000 s ( 0.071 %)
B/P matrices and projection : 0.002 s ( 2.930 %)
Hessian update/contruction : 0.050 s (89.512 %)
Making the step : 0.002 s ( 4.001 %)
Converting the step to Cartesian: 0.000 s ( 0.493 %)
Storing new data : 0.000 s ( 0.185 %)
Checking convergence : 0.000 s ( 0.219 %)
Final printing : 0.001 s ( 2.531 %)
Total time : 0.056 s
Time for energy+gradient : 34.796 s
Time for complete geometry iter : 34.882 s
*************************************************************
* GEOMETRY OPTIMIZATION CYCLE 4 *
*************************************************************
---------------------------------
CARTESIAN COORDINATES (ANGSTROEM)
---------------------------------
N 1.528774 0.648871 -0.141098
C 1.704179 -0.752455 -0.186992
N 0.534190 -1.521316 -0.199623
C 0.315261 1.368656 0.049215
C -0.803244 0.467191 0.103138
C -0.688754 -0.917652 -0.009800
N -2.159485 0.704870 0.266085
C -2.753235 -0.523031 0.237294
N -1.897693 -1.533274 0.070059
C 0.665031 -2.970985 -0.169485
O 2.816228 -1.266919 -0.234448
O 0.284839 2.598070 0.150193
C -2.787479 1.997647 0.470004
C 2.754119 1.438167 -0.190332
H -3.840641 -0.640814 0.343536
H 1.469047 -3.275850 -0.863256
H -0.303566 -3.407784 -0.472656
H 0.928783 -3.330248 0.848237
H -2.372923 2.731545 -0.245396
H -2.591592 2.374864 1.494355
H -3.878401 1.893694 0.318473
H 3.466139 0.958065 -0.884695
H 3.232329 1.504014 0.809964
H 2.486694 2.457375 -0.521474
----------------------------
CARTESIAN COORDINATES (A.U.)
----------------------------
NO LB ZA FRAG MASS X Y Z
0 N 7.0000 0 14.007 2.888964 1.226188 -0.266637
1 C 6.0000 0 12.011 3.220433 -1.421935 -0.353363
2 N 7.0000 0 14.007 1.009474 -2.874871 -0.377232
3 C 6.0000 0 12.011 0.595758 2.586385 0.093003
4 C 6.0000 0 12.011 -1.517911 0.882863 0.194903
5 C 6.0000 0 12.011 -1.301557 -1.734111 -0.018519
6 N 7.0000 0 14.007 -4.080835 1.332012 0.502828
7 C 6.0000 0 12.011 -5.202860 -0.988385 0.448421
8 N 7.0000 0 14.007 -3.586121 -2.897468 0.132392
9 C 6.0000 0 12.011 1.256726 -5.614348 -0.320281
10 O 8.0000 0 15.999 5.321900 -2.394130 -0.443042
11 O 8.0000 0 15.999 0.538267 4.909640 0.283823
12 C 6.0000 0 12.011 -5.267573 3.775007 0.888180
13 C 6.0000 0 12.011 5.204531 2.717741 -0.359676
14 H 1.0000 0 1.008 -7.257761 -1.210963 0.649190
15 H 1.0000 0 1.008 2.776096 -6.190459 -1.631318
16 H 1.0000 0 1.008 -0.573656 -6.439778 -0.893189
17 H 1.0000 0 1.008 1.755145 -6.293256 1.602935
18 H 1.0000 0 1.008 -4.484174 5.161871 -0.463730
19 H 1.0000 0 1.008 -4.897399 4.487843 2.823921
20 H 1.0000 0 1.008 -7.329115 3.578562 0.601828
21 H 1.0000 0 1.008 6.550053 1.810480 -1.671830
22 H 1.0000 0 1.008 6.108218 2.842175 1.530611
23 H 1.0000 0 1.008 4.699171 4.643765 -0.985443
--------------------------------
INTERNAL COORDINATES (ANGSTROEM)
--------------------------------
N 0 0 0 0.000000000000 0.00000000 0.00000000
C 1 0 0 1.413006710374 0.00000000 0.00000000
N 2 1 0 1.400064589688 116.17903993 0.00000000
C 1 2 3 1.423700354723 127.70132422 7.93585316
C 4 1 2 1.437567639246 110.55871105 355.81504101
C 3 2 1 1.376966534497 120.01302178 352.35629562
N 5 4 1 1.386518513535 131.14580451 180.31269210
C 7 5 4 1.364224862930 105.60195539 179.89289723
N 8 7 5 1.334357647221 113.89346840 0.00000000
C 3 2 1 1.455873212908 118.13377653 183.44154436
O 2 1 3 1.226204139114 122.00045740 178.88620896
O 4 1 2 1.233928756945 122.38991415 175.69721146
C 7 5 4 1.451631039484 126.32308928 357.97091361
C 1 2 3 1.458383749968 115.55276235 182.69767815
H 8 7 5 1.098914330720 121.67508519 180.07444772
H 10 3 2 1.104854179190 109.09633724 316.57251734
H 10 3 2 1.104936475855 108.00921776 195.95518418
H 10 3 2 1.111032329144 111.24017740 75.92462666
H 13 7 5 1.105558502172 109.75881779 45.73050508
H 13 7 5 1.109034672305 110.86991072 286.74790631
H 13 7 5 1.106289754878 108.88552753 166.30439769
H 14 1 2 1.104358734657 109.12647426 37.86458599
H 14 1 2 1.110681843763 111.31149367 278.35761101
H 14 1 2 1.104516436980 107.82448134 159.29690397
---------------------------
INTERNAL COORDINATES (A.U.)
---------------------------
N 0 0 0 0.000000000000 0.00000000 0.00000000
C 1 0 0 2.670195707999 0.00000000 0.00000000
N 2 1 0 2.645738644312 116.17903993 0.00000000
C 1 2 3 2.690403767193 127.70132422 7.93585316
C 4 1 2 2.716609137163 110.55871105 355.81504101
C 3 2 1 2.602089645775 120.01302178 352.35629562
N 5 4 1 2.620140270192 131.14580451 180.31269210
C 7 5 4 2.578011376024 105.60195539 179.89289723
N 8 7 5 2.521570517952 113.89346840 0.00000000
C 3 2 1 2.751201658108 118.13377653 183.44154436
O 2 1 3 2.317190007206 122.00045740 178.88620896
O 4 1 2 2.331787419396 122.38991415 175.69721146
C 7 5 4 2.743185112125 126.32308928 357.97091361
C 1 2 3 2.755945885601 115.55276235 182.69767815
H 8 7 5 2.076647129701 121.67508519 180.07444772
H 10 3 2 2.087871816588 109.09633724 316.57251734
H 10 3 2 2.088027334746 108.00921776 195.95518418
H 10 3 2 2.099546828014 111.24017740 75.92462666
H 13 7 5 2.089202794133 109.75881779 45.73050508
H 13 7 5 2.095771803680 110.86991072 286.74790631
H 13 7 5 2.090584661482 108.88552753 166.30439769
H 14 1 2 2.086935562106 109.12647426 37.86458599
H 14 1 2 2.098884506630 111.31149367 278.35761101
H 14 1 2 2.087233576306 107.82448134 159.29690397
------------------------------------------------------------------------------
___
/ \ - P O W E R E D B Y -
/ \
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| | | | | | | / \ | _ \ | | / |
\ \/ | | | | / \ | | | | | | / /
/ \ \ | |__| | / /\ \ | |_| | | |/ /
| | | | __ | / /__\ \ | / | \
| | | | | | | | __ | | \ | |\ \
\ / | | | | | | | | | |\ \ | | \ \
\___/ |_| |_| |__| |__| |_| \__\ |__| \__/
- O R C A' S B I G F R I E N D -
&
- I N T E G R A L F E E D E R -
v1 FN, 2020, v2 2021, v3 2022-2024
------------------------------------------------------------------------------
----------------------
SHARK INTEGRAL PACKAGE
----------------------
Number of atoms ... 24
Number of basis functions ... 246
Number of shells ... 114
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 ... 796
# of shells in Aux-J ... 260
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 = 114
=> 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 ... 6555
Shell pairs after pre-screening ... 5624
Total number of primitive shell pairs ... 24083
Primitive shell pairs kept ... 14137
la=0 lb=0: 1685 shell pairs
la=1 lb=0: 2036 shell pairs
la=1 lb=1: 647 shell pairs
la=2 lb=0: 717 shell pairs
la=2 lb=1: 450 shell pairs
la=2 lb=2: 89 shell pairs
Checking whether 4 symmetric matrices of dimension 246 fit in memory
:Max Core in MB = 4096.00
MB in use = 11.01
MB left = 4084.99
MB needed = 0.93
Data fit in memory = YES
Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.0 sec)
Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 925.153590624795 Eh
Diagonalization of the overlap matrix:
Smallest eigenvalue ... 5.997e-04
Time for diagonalization ... 0.007 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 ... 0.010 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 ... 116145
Total number of batches ... 1825
Average number of points per batch ... 63
Average number of grid points per atom ... 4839
Grids setup in 1.2 sec
Initializing property integral containers ... done ( 0.0 sec)
SHARK setup successfully completed in 1.4 seconds
Maximum memory used throughout the entire STARTUP-calculation: 49.8 MB
Occupation numbers will be reassigned to an Aufbau configuration
**** ENERGY FILE WAS UPDATED (orca.en.tmp) ****
Finished Guess after 0.1 sec
Maximum memory used throughout the entire GUESS-calculation: 18.0 MB
----------------------------------------D-I-I-S--------------------------------------------
Iteration Energy (Eh) Delta-E RMSDP MaxDP DIISErr Damp Time(sec)
-------------------------------------------------------------------------------------------
*** Starting incremental Fock matrix formation ***
1 -679.1092132267001489 0.00e+00 1.88e-04 5.34e-03 2.53e-02 0.700 1.9
2 -679.1102923966948310 -1.08e-03 1.74e-04 5.22e-03 1.96e-02 0.700 1.6
***Turning on AO-DIIS***
3 -679.1111180939831229 -8.26e-04 1.34e-04 4.06e-03 1.42e-02 0.700 1.5
4 -679.1117001064553733 -5.82e-04 3.28e-04 9.97e-03 1.01e-02 0.000 1.5
*** Initializing SOSCF ***
---------------------------------------S-O-S-C-F--------------------------------------
Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec)
--------------------------------------------------------------------------------------
5 -679.1130577675328368 -1.36e-03 1.54e-05 4.32e-04 3.16e-04 1.6
*** Restarting incremental Fock matrix formation ***
6 -679.1130580675376223 -3.00e-07 2.99e-05 1.23e-03 1.02e-04 2.0
7 -679.1130544530674342 3.61e-06 2.23e-05 9.98e-04 3.67e-04 1.5
8 -679.1130586795932231 -4.23e-06 5.58e-06 2.09e-04 2.67e-05 1.4
9 -679.1130585111427536 1.68e-07 4.14e-06 1.54e-04 8.77e-05 1.4
10 -679.1130587009970441 -1.90e-07 1.71e-06 6.93e-05 7.17e-06 1.4
11 -679.1130586936856162 7.31e-09 1.09e-06 4.63e-05 1.29e-05 1.3
**** Energy Check signals convergence ****
*****************************************************
* SUCCESS *
* SCF CONVERGED AFTER 11 CYCLES *
*****************************************************
**** ENERGY FILE WAS UPDATED (orca.en.tmp) ****
----------------
TOTAL SCF ENERGY
----------------
Total Energy : -679.11305870412775 Eh -18479.60581 eV
Components:
Nuclear Repulsion : 925.15359062479524 Eh 25174.70906 eV
Electronic Energy : -1604.26664932892299 Eh -43654.31487 eV
One Electron Energy: -2760.05742888105033 Eh -75104.98090 eV
Two Electron Energy: 1155.79077955212733 Eh 31450.66603 eV
Virial components:
Potential Energy : -1351.67470401570245 Eh -36780.93860 eV
Kinetic Energy : 672.56164531157469 Eh 18301.33279 eV
Virial Ratio : 2.00974098573450
DFT components:
N(Alpha) : 51.000030888930 electrons
N(Beta) : 51.000030888930 electrons
N(Total) : 102.000061777859 electrons
E(X) : -87.628625848392 Eh
E(C) : -3.472870602729 Eh
E(XC) : -91.101496451121 Eh
---------------
SCF CONVERGENCE
---------------
Last Energy change ... -7.3114e-09 Tolerance : 1.0000e-08
Last MAX-Density change ... 4.6330e-05 Tolerance : 1.0000e-07
Last RMS-Density change ... 1.0865e-06 Tolerance : 5.0000e-09
Last DIIS Error ... 3.1558e-04 Tolerance : 5.0000e-07
Last Orbital Gradient ... 1.2892e-05 Tolerance : 1.0000e-05
Last Orbital Rotation ... 2.1156e-05 Tolerance : 1.0000e-05
Total SCF time: 0 days 0 hours 0 min 18 sec
Finished LeanSCF after 18.6 sec
Maximum memory used throughout the entire LEANSCF-calculation: 28.1 MB
-------------------------------------------------------------------------------
DFT DISPERSION CORRECTION
DFTD4 V3.4.0
-------------------------------------------------------------------------------
------------------------- ----------------
Dispersion correction -0.029415962
------------------------- ----------------
------------------------- --------------------
FINAL SINGLE POINT ENERGY -679.142474665873
------------------------- --------------------
------------------------------------------------------------------------------
ORCA SCF GRADIENT CALCULATION
------------------------------------------------------------------------------
Nuc. rep. gradient (SHARK) ... done ( 0.0 sec)
HCore & Overlap gradient (SHARK) ... done ( 0.5 sec)
Split-RIJ-J gradient (SHARK) ... done ( 2.5 sec)
XC gradient ... done ( 8.9 sec)
Dispersion correction ... done ( 0.0 sec)
-------------------
DISPERSION GRADIENT
-------------------
1 N : 0.000359414 0.000233496 -0.000035417
2 C : 0.000362419 -0.000157994 -0.000041740
3 N : 0.000145292 -0.000421986 -0.000064153
4 C : 0.000167383 0.000404490 -0.000000896
5 C : -0.000421110 -0.000013276 0.000030452
6 C : -0.000678982 -0.000074795 0.000054712
7 N : -0.000344309 -0.000011224 0.000030769
8 C : 0.000113487 -0.000107978 -0.000024909
9 N : -0.000413602 -0.000310110 0.000002205
10 C : 0.000107990 -0.000555868 -0.000024728
11 O : 0.000443795 -0.000204436 -0.000041896
12 O : 0.000136724 0.000527883 0.000010441
13 C : -0.000409714 0.000380192 0.000081673
14 C : 0.000436249 0.000287290 -0.000028515
15 H : -0.000091745 -0.000055755 0.000004624
16 H : 0.000030803 -0.000101907 -0.000020570
17 H : 0.000015055 -0.000128350 -0.000018382
18 H : 0.000031984 -0.000128837 0.000031280
19 H : -0.000088690 0.000099338 -0.000003548
20 H : -0.000093215 0.000092193 0.000055519
21 H : -0.000079051 0.000077138 0.000009382
22 H : 0.000096006 0.000037731 -0.000022666
23 H : 0.000105240 0.000059474 0.000028678
24 H : 0.000068580 0.000073290 -0.000012316
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 ... 0.0018428319
RMS gradient ... 0.0002171798
MAX gradient ... 0.0006789823
------------------
CARTESIAN GRADIENT
------------------
1 N : -0.001964672 -0.002263146 -0.001341082
2 C : 0.000568695 -0.000186264 0.001354154
3 N : -0.000793694 0.002084193 -0.004307624
4 C : 0.000852437 -0.000563243 -0.000465545
5 C : -0.000074366 -0.001234387 -0.000389161
6 C : -0.001921674 -0.000393902 0.002110827
7 N : -0.000599305 0.000418863 0.000529229
8 C : 0.004055792 0.001945585 -0.000481724
9 N : 0.000171578 -0.000028618 -0.000252790
10 C : 0.000516182 0.001268080 0.001865025
11 O : 0.000607232 -0.000292372 0.000416593
12 O : -0.000078531 0.001529487 0.000884411
13 C : 0.000613751 -0.000700537 -0.000059247
14 C : -0.001529556 -0.001361272 0.000624603
15 H : -0.000193640 -0.000768396 0.000006121
16 H : -0.000037021 -0.000037436 -0.000204964
17 H : -0.000229824 0.000125651 -0.000544587
18 H : 0.000239707 -0.000150722 0.000468887
19 H : 0.000061703 0.000046522 -0.000157964
20 H : 0.000005815 0.000125917 0.000300149
21 H : -0.000280239 -0.000198707 -0.000151990
22 H : -0.000083954 -0.000096504 -0.000265741
23 H : 0.000147601 0.000495019 0.000423298
24 H : -0.000054015 0.000236187 -0.000360879
Difference to translation invariance:
: -0.0000000000 -0.0000000000 0.0000000000
Difference to rotation invariance:
: -0.0000920726 0.0000836255 -0.0004250430
Norm of the Cartesian gradient ... 0.0092748005
RMS gradient ... 0.0010930457
MAX gradient ... 0.0043076245
-------
TIMINGS
-------
Total SCF gradient time .... 11.958 sec
Densities .... 0.001 sec ( 0.0%)
One electron gradient .... 0.492 sec ( 4.1%)
RI-J Coulomb gradient .... 2.531 sec ( 21.2%)
XC gradient .... 8.906 sec ( 74.5%)
Maximum memory used throughout the entire SCFGRAD-calculation: 37.7 MB
------------------------------------------------------------------------------
ORCA GEOMETRY RELAXATION STEP
------------------------------------------------------------------------------
Reading the OPT-File .... done
Getting information on internals .... done
Copying old internal coords+grads .... done
Making the new internal coordinates .... (2022 redundants) done
Validating the new internal coordinates .... (2022 redundants) done
Calculating the B-matrix .... done
Calculating the G,G- and P matrices .... done
Transforming gradient to internals .... done
Projecting the internal gradient .... done
Number of atoms .... 24
Number of internal coordinates .... 119
Current Energy .... -679.142474666 Eh
Current gradient norm .... 0.009274800 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 .... 0.969508957
Lowest eigenvalues of augmented Hessian:
-0.000645040 0.008074854 0.013863531 0.014175818 0.015755684
Length of the computed step .... 0.252762878
The final length of the internal step .... 0.252762878
Converting the step to Cartesian space:
Initial RMS(Int)= 0.0231707350
Transforming coordinates:
Iter 0: RMS(Cart)= 0.0371344450 RMS(Int)= 1.1493160614
done
Storing new coordinates .... done
The predicted energy change is .... -0.000343125
Previously predicted energy change .... -0.000707048
Actually observed energy change .... -0.000895464
Ratio of predicted to observed change .... 1.266482134
New trust radius .... 0.675000000
.--------------------.
----------------------|Geometry convergence|-------------------------
Item value Tolerance Converged
---------------------------------------------------------------------
Energy change -0.0008954641 0.0000050000 NO
RMS gradient 0.0006938346 0.0001000000 NO
MAX gradient 0.0021381467 0.0003000000 NO
RMS step 0.0231707350 0.0020000000 NO
MAX step 0.0773220137 0.0040000000 NO
-------------------------------------------------------------------------
........................................................
Max(Bonds) 0.0037 Max(Angles) 0.58
Max(Dihed) 4.43 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,N 0) 1.4130 -0.001713 0.0013 1.4143
2. B(N 2,C 1) 1.4001 -0.001670 -0.0002 1.3999
3. B(C 3,N 0) 1.4237 -0.000997 0.0010 1.4247
4. B(C 4,C 3) 1.4376 -0.000913 0.0008 1.4383
5. B(C 5,C 4) 1.3941 -0.000810 0.0009 1.3951
6. B(C 5,N 2) 1.3770 -0.000852 -0.0012 1.3758
7. B(N 6,C 4) 1.3865 -0.001429 0.0027 1.3892
8. B(C 7,N 6) 1.3642 -0.001573 0.0008 1.3650
9. B(N 8,C 7) 1.3344 -0.001140 0.0004 1.3348
10. B(N 8,C 5) 1.3590 -0.002138 0.0024 1.3614
11. B(C 9,N 2) 1.4559 -0.001126 0.0018 1.4577
12. B(O 10,C 1) 1.2262 0.000657 -0.0001 1.2261
13. B(O 11,C 3) 1.2339 0.001599 -0.0005 1.2335
14. B(C 12,N 6) 1.4516 -0.000837 0.0009 1.4525
15. B(C 13,N 0) 1.4584 -0.001683 0.0037 1.4621
16. B(H 14,C 7) 1.0989 0.000274 -0.0001 1.0988
17. B(H 15,C 9) 1.1049 0.000115 -0.0001 1.1048
18. B(H 16,C 9) 1.1049 0.000298 -0.0004 1.1045
19. B(H 17,C 9) 1.1110 0.000535 -0.0008 1.1103
20. B(H 18,C 12) 1.1056 0.000154 -0.0002 1.1054
21. B(H 19,C 12) 1.1090 0.000320 -0.0004 1.1086
22. B(H 20,C 12) 1.1063 0.000318 -0.0004 1.1059
23. B(H 21,C 13) 1.1044 0.000152 -0.0002 1.1042
24. B(H 22,C 13) 1.1107 0.000475 -0.0005 1.1101
25. B(H 23,C 13) 1.1045 0.000342 -0.0006 1.1039
26. A(C 3,N 0,C 13) 116.55 -0.001364 0.10 116.65
27. A(C 1,N 0,C 13) 115.55 -0.000520 0.00 115.56
28. A(C 1,N 0,C 3) 127.70 0.001854 0.23 127.93
29. A(N 0,C 1,N 2) 116.18 -0.001554 -0.02 116.16
30. A(N 0,C 1,O 10) 122.00 0.000776 -0.02 121.98
31. A(N 2,C 1,O 10) 121.81 0.000779 0.03 121.84
32. A(C 1,N 2,C 9) 118.13 -0.001042 0.54 118.67
33. A(C 1,N 2,C 5) 120.01 0.001016 0.53 120.54
34. A(C 5,N 2,C 9) 120.90 -0.000153 0.56 121.46
35. A(N 0,C 3,C 4) 110.56 -0.001026 0.02 110.58
36. A(N 0,C 3,O 11) 122.39 0.000658 -0.00 122.39
37. A(C 4,C 3,O 11) 127.05 0.000367 -0.05 127.00
38. A(C 3,C 4,N 6) 131.15 -0.000199 0.10 131.25
39. A(C 3,C 4,C 5) 123.78 0.000047 0.01 123.79
40. A(C 5,C 4,N 6) 105.08 0.000151 -0.11 104.96
41. A(N 2,C 5,C 4) 121.30 -0.000405 -0.07 121.23
42. A(C 4,C 5,N 8) 111.85 0.000640 -0.00 111.84
43. A(N 2,C 5,N 8) 126.84 -0.000236 0.08 126.92
44. A(C 7,N 6,C 12) 128.04 0.000435 0.07 128.11
45. A(C 4,N 6,C 12) 126.32 0.000723 -0.19 126.13
46. A(C 4,N 6,C 7) 105.60 -0.001156 0.12 105.72
47. A(N 8,C 7,H 14) 124.43 -0.001583 0.58 125.01
48. A(N 6,C 7,H 14) 121.68 -0.000033 -0.50 121.17
49. A(N 6,C 7,N 8) 113.89 0.001616 -0.08 113.81
50. A(C 5,N 8,C 7) 103.58 -0.001252 0.08 103.65
51. A(H 15,C 9,H 17) 108.25 0.000174 -0.15 108.11
52. A(N 2,C 9,H 17) 111.24 0.000164 -0.20 111.04
53. A(H 15,C 9,H 16) 110.89 -0.000096 0.40 111.29
54. A(N 2,C 9,H 16) 108.01 -0.000482 0.03 108.04
55. A(H 16,C 9,H 17) 109.37 0.000217 -0.08 109.28
56. A(N 2,C 9,H 15) 109.10 0.000023 0.01 109.11
57. A(H 19,C 12,H 20) 109.43 0.000106 0.06 109.49
58. A(H 18,C 12,H 20) 110.09 0.000072 0.16 110.25
59. A(N 6,C 12,H 20) 108.89 -0.000313 -0.03 108.86
60. A(H 18,C 12,H 19) 107.80 0.000052 -0.05 107.75
61. A(N 6,C 12,H 19) 110.87 0.000161 -0.06 110.81
62. A(N 6,C 12,H 18) 109.76 -0.000071 -0.08 109.67
63. A(H 21,C 13,H 23) 111.64 -0.000203 0.56 112.20
64. A(N 0,C 13,H 23) 107.82 -0.000138 -0.14 107.69
65. A(H 21,C 13,H 22) 108.33 0.000190 -0.23 108.10
66. A(N 0,C 13,H 22) 111.31 0.000544 -0.17 111.14
67. A(H 22,C 13,H 23) 108.64 -0.000027 -0.04 108.59
68. A(N 0,C 13,H 21) 109.13 -0.000358 0.03 109.15
69. D(N 2,C 1,N 0,C 13) -177.30 0.000028 -0.77 -178.07
70. D(O 10,C 1,N 0,C 3) -173.18 0.000573 -3.64 -176.82
71. D(O 10,C 1,N 0,C 13) 1.58 0.000080 -0.50 1.09
72. D(N 2,C 1,N 0,C 3) 7.94 0.000520 -3.92 4.02
73. D(C 5,N 2,C 1,O 10) 173.47 -0.000629 3.84 177.31
74. D(C 5,N 2,C 1,N 0) -7.64 -0.000576 4.11 -3.53
75. D(C 9,N 2,C 1,N 0) -176.56 0.000477 -2.04 -178.60
76. D(C 9,N 2,C 1,O 10) 4.55 0.000425 -2.31 2.24
77. D(O 11,C 3,N 0,C 13) 0.98 -0.000221 0.39 1.37
78. D(O 11,C 3,N 0,C 1) 175.70 -0.000678 3.55 179.24
79. D(C 4,C 3,N 0,C 1) -4.18 -0.000212 1.67 -2.52
80. D(C 4,C 3,N 0,C 13) -178.90 0.000244 -1.49 -180.39
81. D(N 6,C 4,C 3,N 0) -179.69 -0.000288 0.87 -178.82
82. D(C 5,C 4,C 3,O 11) -179.52 0.000339 -1.80 -181.32
83. D(C 5,C 4,C 3,N 0) 0.36 -0.000153 0.23 0.59
84. D(N 6,C 4,C 3,O 11) 0.44 0.000204 -1.16 -0.72
85. D(N 8,C 5,C 4,N 6) 0.24 0.000141 -0.50 -0.27
86. D(N 8,C 5,C 4,C 3) -179.80 0.000036 -0.00 -179.80
87. D(N 2,C 5,C 4,C 3) -0.74 -0.000008 0.34 -0.39
88. D(N 8,C 5,N 2,C 9) -7.91 -0.000734 4.12 -3.79
89. D(N 2,C 5,C 4,N 6) 179.30 0.000097 -0.16 179.14
90. D(N 8,C 5,N 2,C 1) -176.51 0.000444 -2.19 -178.70
91. D(C 4,C 5,N 2,C 9) 173.19 -0.000692 3.72 176.90
92. D(C 4,C 5,N 2,C 1) 4.58 0.000486 -2.59 1.99
93. D(C 12,N 6,C 4,C 5) 177.93 -0.000066 0.13 178.06
94. D(C 12,N 6,C 4,C 3) -2.03 0.000050 -0.43 -2.46
95. D(C 7,N 6,C 4,C 5) -0.14 -0.000132 0.51 0.37
96. D(C 7,N 6,C 4,C 3) 179.89 -0.000016 -0.04 179.85
97. D(H 14,C 7,N 6,C 4) -179.93 0.000030 -0.11 -180.04
98. D(N 8,C 7,N 6,C 12) -178.02 0.000019 0.06 -177.96
99. D(N 8,C 7,N 6,C 4) 0.01 0.000093 -0.33 -0.32
100. D(H 14,C 7,N 6,C 12) 2.04 -0.000045 0.28 2.32
101. D(C 5,N 8,C 7,H 14) -179.94 0.000058 -0.20 -180.13
102. D(C 5,N 8,C 7,N 6) 0.13 -0.000009 0.01 0.14
103. D(C 7,N 8,C 5,C 4) -0.23 -0.000081 0.31 0.09
104. D(C 7,N 8,C 5,N 2) -179.22 -0.000033 -0.06 -179.28
105. D(H 17,C 9,N 2,C 1) 75.92 -0.000198 1.99 77.92
106. D(H 16,C 9,N 2,C 5) 27.14 0.000789 -4.43 22.71
107. D(H 16,C 9,N 2,C 1) -164.04 -0.000140 1.79 -162.26
108. D(H 15,C 9,N 2,C 5) 147.76 0.000400 -3.92 143.84
109. D(H 15,C 9,N 2,C 1) -43.43 -0.000530 2.29 -41.14
110. D(H 20,C 12,N 6,C 4) 166.30 -0.000118 0.42 166.73
111. D(H 19,C 12,N 6,C 7) 104.40 -0.000034 -0.01 104.39
112. D(H 19,C 12,N 6,C 4) -73.25 -0.000087 0.44 -72.81
113. D(H 18,C 12,N 6,C 7) -136.62 0.000085 -0.16 -136.78
114. D(H 18,C 12,N 6,C 4) 45.73 0.000032 0.29 46.02
115. D(H 23,C 13,N 0,C 1) 159.30 -0.000389 0.85 160.15
116. D(H 22,C 13,N 0,C 3) 93.73 -0.000454 3.40 97.12
117. D(H 22,C 13,N 0,C 1) -81.64 -0.000190 0.61 -81.03
118. D(H 21,C 13,N 0,C 3) -146.77 -0.000113 3.03 -143.74
119. D(H 21,C 13,N 0,C 1) 37.86 0.000151 0.24 38.10
----------------------------------------------------------------------------
Geometry step timings:
Preparation and reading OPT file: 0.000 s ( 0.113 %)
Internal coordinates : 0.000 s ( 0.142 %)
B/P matrices and projection : 0.002 s ( 5.883 %)
Hessian update/contruction : 0.023 s (85.295 %)
Making the step : 0.001 s ( 4.716 %)
Converting the step to Cartesian: 0.000 s ( 0.578 %)
Storing new data : 0.000 s ( 0.182 %)
Checking convergence : 0.000 s ( 0.225 %)
Final printing : 0.001 s ( 2.856 %)
Total time : 0.028 s
Time for energy+gradient : 32.263 s
Time for complete geometry iter : 32.320 s
*************************************************************
* GEOMETRY OPTIMIZATION CYCLE 5 *
*************************************************************
---------------------------------
CARTESIAN COORDINATES (ANGSTROEM)
---------------------------------
N 1.532531 0.648028 -0.104932
C 1.707699 -0.753557 -0.174029
N 0.539297 -1.523985 -0.140324
C 0.317072 1.368961 0.073989
C -0.801780 0.466760 0.127123
C -0.685675 -0.920097 0.027590
N -2.163577 0.703843 0.265775
C -2.756586 -0.525504 0.248629
N -1.897163 -1.536450 0.104064
C 0.665661 -2.975679 -0.177431
O 2.817461 -1.265246 -0.273967
O 0.281489 2.600482 0.133172
C -2.793089 2.000399 0.446191
C 2.758357 1.440768 -0.185887
H -3.846036 -0.632831 0.342994
H 1.450001 -3.251866 -0.904810
H -0.314063 -3.396996 -0.464803
H 0.959790 -3.375674 0.815634
H -2.368840 2.723556 -0.274184
H -2.605722 2.390651 1.466785
H -3.882113 1.894395 0.285829
H 3.445210 0.972595 -0.912709
H 3.273091 1.483686 0.796774
H 2.475584 2.466463 -0.480175
----------------------------
CARTESIAN COORDINATES (A.U.)
----------------------------
NO LB ZA FRAG MASS X Y Z
0 N 7.0000 0 14.007 2.896063 1.224595 -0.198292
1 C 6.0000 0 12.011 3.227083 -1.424017 -0.328867
2 N 7.0000 0 14.007 1.019124 -2.879914 -0.265175
3 C 6.0000 0 12.011 0.599179 2.586961 0.139819
4 C 6.0000 0 12.011 -1.515145 0.882049 0.240228
5 C 6.0000 0 12.011 -1.295738 -1.738732 0.052138
6 N 7.0000 0 14.007 -4.088567 1.330070 0.502242
7 C 6.0000 0 12.011 -5.209193 -0.993059 0.469841
8 N 7.0000 0 14.007 -3.585119 -2.903469 0.196653
9 C 6.0000 0 12.011 1.257917 -5.623218 -0.335295
10 O 8.0000 0 15.999 5.324230 -2.390969 -0.517723
11 O 8.0000 0 15.999 0.531937 4.914199 0.251659
12 C 6.0000 0 12.011 -5.278172 3.780206 0.843179
13 C 6.0000 0 12.011 5.212540 2.722656 -0.351275
14 H 1.0000 0 1.008 -7.267955 -1.195876 0.648164
15 H 1.0000 0 1.008 2.740105 -6.145137 -1.709843
16 H 1.0000 0 1.008 -0.593493 -6.419392 -0.878350
17 H 1.0000 0 1.008 1.813739 -6.379100 1.541326
18 H 1.0000 0 1.008 -4.476458 5.146775 -0.518133
19 H 1.0000 0 1.008 -4.924100 4.517675 2.771821
20 H 1.0000 0 1.008 -7.336131 3.579888 0.540138
21 H 1.0000 0 1.008 6.510504 1.837938 -1.724769
22 H 1.0000 0 1.008 6.185246 2.803760 1.505686
23 H 1.0000 0 1.008 4.678176 4.660940 -0.907399
--------------------------------
INTERNAL COORDINATES (ANGSTROEM)
--------------------------------
N 0 0 0 0.000000000000 0.00000000 0.00000000
C 1 0 0 1.414177902213 0.00000000 0.00000000
N 2 1 0 1.399948902024 116.15940268 0.00000000
C 1 2 3 1.424463493486 127.83795691 4.04693000
C 4 1 2 1.438269495487 110.54500249 357.49783110
C 3 2 1 1.376020746215 120.29194322 356.48694043
N 5 4 1 1.389216506644 131.23864092 181.15095969
C 7 5 4 1.365008350826 105.71840915 179.84019049
N 8 7 5 1.334735127251 113.81397526 359.67554908
C 3 2 1 1.457655201863 118.36654878 181.39663837
O 2 1 3 1.226126287554 121.98509155 179.15183275
O 4 1 2 1.233455889823 122.40881839 179.26103208
C 7 5 4 1.452546977824 126.12575330 357.54459139
C 1 2 3 1.462067630881 115.51957467 181.94691775
H 8 7 5 1.098783245320 121.17390974 179.95642351
H 10 3 2 1.104785171744 109.10346094 318.87137492
H 10 3 2 1.104513441275 108.03622407 197.74867793
H 10 3 2 1.110264010921 111.03843364 77.92074068
H 13 7 5 1.105388511436 109.67447500 46.02358977
H 13 7 5 1.108609147666 110.81272962 287.19456883
H 13 7 5 1.105860901019 108.85736316 166.72717713
H 14 1 2 1.104184062728 109.15279612 38.10745135
H 14 1 2 1.110142071512 111.14291335 278.97190064
H 14 1 2 1.103910377672 107.68493440 160.14926430
---------------------------
INTERNAL COORDINATES (A.U.)
---------------------------
N 0 0 0 0.000000000000 0.00000000 0.00000000
C 1 0 0 2.672408939825 0.00000000 0.00000000
N 2 1 0 2.645520026310 116.15940268 0.00000000
C 1 2 3 2.691845890457 127.83795691 4.04693000
C 4 1 2 2.717935453244 110.54500249 357.49783110
C 3 2 1 2.600302364939 120.29194322 356.48694043
N 5 4 1 2.625238738280 131.23864092 181.15095969
C 7 5 4 2.579491953577 105.71840915 179.84019049
N 8 7 5 2.522283851828 113.81397526 359.67554908
C 3 2 1 2.754569129207 118.36654878 181.39663837
O 2 1 3 2.317042889079 121.98509155 179.15183275
O 4 1 2 2.330893830038 122.40881839 179.26103208
C 7 5 4 2.744915984742 126.12575330 357.54459139
C 1 2 3 2.762907411636 115.51957467 181.94691775
H 8 7 5 2.076399414196 121.17390974 179.95642351
H 10 3 2 2.087741411413 109.10346094 318.87137492
H 10 3 2 2.087227915244 108.03622407 197.74867793
H 10 3 2 2.098094916990 111.03843364 77.92074068
H 13 7 5 2.088881558197 109.67447500 46.02358977
H 13 7 5 2.094967678649 110.81272962 287.19456883
H 13 7 5 2.089774245137 108.85736316 166.72717713
H 14 1 2 2.086605479996 109.15279612 38.10745135
H 14 1 2 2.097864484903 111.14291335 278.97190064
H 14 1 2 2.086088290194 107.68493440 160.14926430
------------------------------------------------------------------------------
___
/ \ - 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 ... 246
Number of shells ... 114
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 ... 796
# of shells in Aux-J ... 260
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 = 114
=> 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 ... 6555
Shell pairs after pre-screening ... 5620
Total number of primitive shell pairs ... 24083
Primitive shell pairs kept ... 14124
la=0 lb=0: 1683 shell pairs
la=1 lb=0: 2036 shell pairs
la=1 lb=1: 646 shell pairs
la=2 lb=0: 716 shell pairs
la=2 lb=1: 450 shell pairs
la=2 lb=2: 89 shell pairs
Checking whether 4 symmetric matrices of dimension 246 fit in memory
:Max Core in MB = 4096.00
MB in use = 11.00
MB left = 4085.00
MB needed = 0.93
Data fit in memory = YES
Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.0 sec)
Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 924.454356789723 Eh
Diagonalization of the overlap matrix:
Smallest eigenvalue ... 6.040e-04
Time for diagonalization ... 0.006 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 ... 116134
Total number of batches ... 1825
Average number of points per batch ... 63
Average number of grid points per atom ... 4839
Grids setup in 1.2 sec
Initializing property integral containers ... done ( 0.0 sec)
SHARK setup successfully completed in 1.4 seconds
Maximum memory used throughout the entire STARTUP-calculation: 49.8 MB
Occupation numbers will be reassigned to an Aufbau configuration
**** ENERGY FILE WAS UPDATED (orca.en.tmp) ****
Finished Guess after 0.1 sec
Maximum memory used throughout the entire GUESS-calculation: 18.0 MB
----------------------------------------D-I-I-S--------------------------------------------
Iteration Energy (Eh) Delta-E RMSDP MaxDP DIISErr Damp Time(sec)
-------------------------------------------------------------------------------------------
*** Starting incremental Fock matrix formation ***
1 -679.1086705042594076 0.00e+00 1.97e-04 6.00e-03 2.72e-02 0.700 1.9
2 -679.1100082875530006 -1.34e-03 1.83e-04 5.84e-03 2.11e-02 0.700 1.5
***Turning on AO-DIIS***
3 -679.1110317660593410 -1.02e-03 1.39e-04 4.54e-03 1.53e-02 0.700 1.5
4 -679.1117540718198597 -7.22e-04 3.38e-04 1.11e-02 1.09e-02 0.000 1.5
*** Initializing SOSCF ***
---------------------------------------S-O-S-C-F--------------------------------------
Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec)
--------------------------------------------------------------------------------------
5 -679.1134392611311341 -1.69e-03 1.38e-05 4.08e-04 2.87e-04 1.6
*** Restarting incremental Fock matrix formation ***
6 -679.1134397037787949 -4.43e-07 2.66e-05 1.14e-03 9.99e-05 1.9
7 -679.1134369622052418 2.74e-06 1.97e-05 9.10e-04 3.31e-04 1.4
8 -679.1134402095458427 -3.25e-06 5.26e-06 1.75e-04 2.50e-05 1.4
9 -679.1134400712785464 1.38e-07 3.75e-06 1.39e-04 8.22e-05 1.4
10 -679.1134402284710632 -1.57e-07 1.65e-06 5.32e-05 5.30e-06 1.3
11 -679.1134402279860751 4.85e-10 9.47e-07 3.37e-05 9.98e-06 1.3
**** Energy Check signals convergence ****
*****************************************************
* SUCCESS *
* SCF CONVERGED AFTER 11 CYCLES *
*****************************************************
**** ENERGY FILE WAS UPDATED (orca.en.tmp) ****
----------------
TOTAL SCF ENERGY
----------------
Total Energy : -679.11344022898311 Eh -18479.61619 eV
Components:
Nuclear Repulsion : 924.45435678972308 Eh 25155.68194 eV
Electronic Energy : -1603.56779701870619 Eh -43635.29813 eV
One Electron Energy: -2758.67335425850388 Eh -75067.31832 eV
Two Electron Energy: 1155.10555723979769 Eh 31432.02019 eV
Virial components:
Potential Energy : -1351.64554639262747 Eh -36780.14518 eV
Kinetic Energy : 672.53210616364436 Eh 18300.52899 eV
Virial Ratio : 2.00978590316361
DFT components:
N(Alpha) : 51.000027159594 electrons
N(Beta) : 51.000027159594 electrons
N(Total) : 102.000054319188 electrons
E(X) : -87.622661680407 Eh
E(C) : -3.472391416416 Eh
E(XC) : -91.095053096823 Eh
---------------
SCF CONVERGENCE
---------------
Last Energy change ... -4.8499e-10 Tolerance : 1.0000e-08
Last MAX-Density change ... 3.3715e-05 Tolerance : 1.0000e-07
Last RMS-Density change ... 9.4699e-07 Tolerance : 5.0000e-09
Last DIIS Error ... 2.8695e-04 Tolerance : 5.0000e-07
Last Orbital Gradient ... 9.9768e-06 Tolerance : 1.0000e-05
Last Orbital Rotation ... 1.5780e-05 Tolerance : 1.0000e-05
Total SCF time: 0 days 0 hours 0 min 18 sec
Finished LeanSCF after 18.4 sec
Maximum memory used throughout the entire LEANSCF-calculation: 28.0 MB
-------------------------------------------------------------------------------
DFT DISPERSION CORRECTION
DFTD4 V3.4.0
-------------------------------------------------------------------------------
------------------------- ----------------
Dispersion correction -0.029385892
------------------------- ----------------
------------------------- --------------------
FINAL SINGLE POINT ENERGY -679.142826121027
------------------------- --------------------
------------------------------------------------------------------------------
ORCA SCF GRADIENT CALCULATION
------------------------------------------------------------------------------
Nuc. rep. gradient (SHARK) ... done ( 0.0 sec)
HCore & Overlap gradient (SHARK) ... done ( 0.5 sec)
Split-RIJ-J gradient (SHARK) ... done ( 2.5 sec)
XC gradient ... done ( 8.8 sec)
Dispersion correction ... done ( 0.0 sec)
-------------------
DISPERSION GRADIENT
-------------------
1 N : 0.000360463 0.000232901 -0.000026606
2 C : 0.000365670 -0.000157194 -0.000042851
3 N : 0.000147493 -0.000422905 -0.000047020
4 C : 0.000167858 0.000405039 0.000004183
5 C : -0.000393915 0.000001775 0.000034127
6 C : -0.000625371 -0.000092921 0.000049724
7 N : -0.000351225 -0.000003516 0.000031386
8 C : 0.000039787 -0.000111906 -0.000012373
9 N : -0.000413153 -0.000313044 0.000010606
10 C : 0.000108305 -0.000556749 -0.000033043
11 O : 0.000441886 -0.000202920 -0.000053562
12 O : 0.000136176 0.000527969 0.000004646
13 C : -0.000410486 0.000381449 0.000072750
14 C : 0.000435381 0.000286846 -0.000030704
15 H : -0.000093792 -0.000055712 0.000004519
16 H : 0.000031041 -0.000102077 -0.000022642
17 H : 0.000014902 -0.000128427 -0.000019010
18 H : 0.000031023 -0.000127885 0.000028856
19 H : -0.000088587 0.000099203 -0.000005924
20 H : -0.000093788 0.000092932 0.000053404
21 H : -0.000079162 0.000077130 0.000007337
22 H : 0.000095978 0.000037971 -0.000024135
23 H : 0.000105747 0.000058910 0.000027959
24 H : 0.000067767 0.000073131 -0.000011626
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 ... 0.0018176141
RMS gradient ... 0.0002142079
MAX gradient ... 0.0006253705
------------------
CARTESIAN GRADIENT
------------------
1 N : -0.003218788 -0.002708542 -0.001132961
2 C : 0.001125192 -0.001024014 0.000231405
3 N : -0.000705395 0.003127300 -0.001291267
4 C : 0.001307697 0.000319939 0.003624608
5 C : 0.001774978 -0.000177610 -0.000879039
6 C : -0.000197140 -0.000811440 -0.000066997
7 N : -0.002541223 0.000185380 -0.000318279
8 C : 0.002119232 0.000257358 0.000143482
9 N : -0.000683329 -0.000579158 0.000224348
10 C : 0.000163252 -0.000308936 0.000298435
11 O : 0.000580722 -0.000135744 -0.000017972
12 O : -0.000117591 0.000887679 -0.001148463
13 C : 0.000070855 0.000108823 0.000010646
14 C : 0.000111907 0.000328313 -0.000590763
15 H : -0.000216638 0.000275769 0.000068627
16 H : 0.000096416 0.000079635 0.000181369
17 H : -0.000130662 0.000177029 -0.000138984
18 H : 0.000159103 0.000027796 0.000126512
19 H : 0.000192139 -0.000056033 -0.000002202
20 H : 0.000109131 0.000026541 0.000009859
21 H : -0.000029929 -0.000323730 -0.000056191
22 H : -0.000006145 -0.000431500 0.000290223
23 H : 0.000117253 0.000627179 0.000051009
24 H : -0.000081037 0.000127965 0.000382597
Difference to translation invariance:
: 0.0000000000 -0.0000000000 -0.0000000000
Difference to rotation invariance:
: -0.0000727031 0.0000753797 -0.0004222520
Norm of the Cartesian gradient ... 0.0083304187
RMS gradient ... 0.0009817493
MAX gradient ... 0.0036246078
-------
TIMINGS
-------
Total SCF gradient time .... 11.815 sec
Densities .... 0.001 sec ( 0.0%)
One electron gradient .... 0.457 sec ( 3.9%)
RI-J Coulomb gradient .... 2.507 sec ( 21.2%)
XC gradient .... 8.822 sec ( 74.7%)
Maximum memory used throughout the entire SCFGRAD-calculation: 37.7 MB
------------------------------------------------------------------------------
ORCA GEOMETRY RELAXATION STEP
------------------------------------------------------------------------------
Reading the OPT-File .... done
Getting information on internals .... done
Copying old internal coords+grads .... done
Making the new internal coordinates .... (2022 redundants) done
Validating the new internal coordinates .... (2022 redundants) done
Calculating the B-matrix .... done
Calculating the G,G- and P matrices .... done
Transforming gradient to internals .... done
Projecting the internal gradient .... done
Number of atoms .... 24
Number of internal coordinates .... 119
Current Energy .... -679.142826121 Eh
Current gradient norm .... 0.008330419 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 .... 0.985581867
Lowest eigenvalues of augmented Hessian:
-0.000301225 0.005326759 0.013966523 0.014312355 0.015755712
Length of the computed step .... 0.171674464
The final length of the internal step .... 0.171674464
Converting the step to Cartesian space:
Initial RMS(Int)= 0.0157373723
Transforming coordinates:
Iter 0: RMS(Cart)= 0.0193036885 RMS(Int)= 0.9953650780
done
Storing new coordinates .... done
The predicted energy change is .... -0.000155052
Previously predicted energy change .... -0.000343125
Actually observed energy change .... -0.000351455
Ratio of predicted to observed change .... 1.024276022
New trust radius .... 0.700000000
.--------------------.
----------------------|Geometry convergence|-------------------------
Item value Tolerance Converged
---------------------------------------------------------------------
Energy change -0.0003514552 0.0000050000 NO
RMS gradient 0.0004755412 0.0001000000 NO
MAX gradient 0.0017951509 0.0003000000 NO
RMS step 0.0157373723 0.0020000000 NO
MAX step 0.0536800595 0.0040000000 NO
-------------------------------------------------------------------------
........................................................
Max(Bonds) 0.0015 Max(Angles) 0.31
Max(Dihed) 3.08 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,N 0) 1.4142 -0.000706 0.0015 1.4157
2. B(N 2,C 1) 1.3999 -0.000985 0.0012 1.4011
3. B(C 3,N 0) 1.4245 -0.000619 0.0013 1.4258
4. B(C 4,C 3) 1.4383 -0.000298 0.0006 1.4389
5. B(C 5,C 4) 1.3953 0.000079 0.0002 1.3955
6. B(C 5,N 2) 1.3760 -0.000589 0.0001 1.3761
7. B(N 6,C 4) 1.3892 0.000971 -0.0000 1.3892
8. B(C 7,N 6) 1.3650 -0.000783 0.0012 1.3662
9. B(N 8,C 7) 1.3347 -0.000234 0.0004 1.3351
10. B(N 8,C 5) 1.3614 0.000173 0.0008 1.3622
11. B(C 9,N 2) 1.4577 0.000035 0.0007 1.4584
12. B(O 10,C 1) 1.2261 0.000584 -0.0004 1.2258
13. B(O 11,C 3) 1.2335 0.000835 -0.0007 1.2328
14. B(C 12,N 6) 1.4525 -0.000378 0.0009 1.4535
15. B(C 13,N 0) 1.4621 0.000467 0.0008 1.4629
16. B(H 14,C 7) 1.0988 0.000193 -0.0004 1.0984
17. B(H 15,C 9) 1.1048 -0.000068 0.0001 1.1049
18. B(H 16,C 9) 1.1045 0.000082 -0.0003 1.1042
19. B(H 17,C 9) 1.1103 0.000145 -0.0006 1.1097
20. B(H 18,C 12) 1.1054 0.000036 -0.0001 1.1052
21. B(H 19,C 12) 1.1086 0.000035 -0.0003 1.1083
22. B(H 20,C 12) 1.1059 0.000071 -0.0003 1.1055
23. B(H 21,C 13) 1.1042 -0.000015 -0.0001 1.1041
24. B(H 22,C 13) 1.1101 0.000124 -0.0004 1.1097
25. B(H 23,C 13) 1.1039 0.000040 -0.0003 1.1036
26. A(C 3,N 0,C 13) 116.61 -0.001601 0.27 116.88
27. A(C 1,N 0,C 13) 115.52 -0.000195 -0.01 115.51
28. A(C 1,N 0,C 3) 127.84 0.001795 -0.16 127.68
29. A(N 0,C 1,N 2) 116.16 -0.001655 0.31 116.47
30. A(N 0,C 1,O 10) 121.99 0.000687 -0.12 121.86
31. A(N 2,C 1,O 10) 121.85 0.000966 -0.14 121.71
32. A(C 1,N 2,C 9) 118.37 -0.000921 0.29 118.66
33. A(C 1,N 2,C 5) 120.29 0.001221 -0.05 120.24
34. A(C 5,N 2,C 9) 121.15 -0.000317 0.21 121.37
35. A(N 0,C 3,C 4) 110.55 -0.000923 0.20 110.74
36. A(N 0,C 3,O 11) 122.41 0.000420 -0.06 122.34
37. A(C 4,C 3,O 11) 127.02 0.000471 -0.09 126.93
38. A(C 3,C 4,N 6) 131.24 0.000233 0.01 131.25
39. A(C 3,C 4,C 5) 123.79 0.000026 0.01 123.79
40. A(C 5,C 4,N 6) 104.97 -0.000259 -0.02 104.95
41. A(N 2,C 5,C 4) 121.27 -0.000481 0.03 121.30
42. A(C 4,C 5,N 8) 111.84 0.000293 -0.05 111.79
43. A(N 2,C 5,N 8) 126.90 0.000189 0.01 126.90
44. A(C 7,N 6,C 12) 128.11 0.000324 -0.02 128.09
45. A(C 4,N 6,C 12) 126.13 0.000101 -0.10 126.02
46. A(C 4,N 6,C 7) 105.72 -0.000430 0.12 105.84
47. A(N 8,C 7,H 14) 125.01 -0.000174 0.27 125.28
48. A(N 6,C 7,H 14) 121.17 -0.000785 -0.10 121.08
49. A(N 6,C 7,N 8) 113.81 0.000958 -0.17 113.64
50. A(C 5,N 8,C 7) 103.66 -0.000564 0.12 103.78
51. A(H 15,C 9,H 17) 108.10 -0.000022 -0.05 108.06
52. A(N 2,C 9,H 17) 111.04 -0.000062 -0.08 110.96
53. A(H 15,C 9,H 16) 111.29 0.000174 0.14 111.43
54. A(N 2,C 9,H 16) 108.04 -0.000260 0.06 108.09
55. A(H 16,C 9,H 17) 109.29 0.000218 -0.09 109.19
56. A(N 2,C 9,H 15) 109.10 -0.000047 0.02 109.12
57. A(H 19,C 12,H 20) 109.49 0.000248 -0.03 109.46
58. A(H 18,C 12,H 20) 110.25 0.000263 0.02 110.27
59. A(N 6,C 12,H 20) 108.86 -0.000420 0.07 108.93
60. A(H 18,C 12,H 19) 107.75 0.000035 -0.02 107.72
61. A(N 6,C 12,H 19) 110.81 0.000061 -0.04 110.78
62. A(N 6,C 12,H 18) 109.67 -0.000176 0.00 109.68
63. A(H 21,C 13,H 23) 112.20 0.000445 0.13 112.33
64. A(N 0,C 13,H 23) 107.68 -0.000100 -0.04 107.65
65. A(H 21,C 13,H 22) 108.10 -0.000068 -0.10 108.00
66. A(N 0,C 13,H 22) 111.14 0.000609 -0.19 110.95
67. A(H 22,C 13,H 23) 108.59 -0.000499 0.13 108.72
68. A(N 0,C 13,H 21) 109.15 -0.000367 0.07 109.22
69. D(N 2,C 1,N 0,C 13) -178.05 0.000279 -1.34 -179.39
70. D(O 10,C 1,N 0,C 3) -176.80 0.000256 -2.41 -179.21
71. D(O 10,C 1,N 0,C 13) 1.10 0.000159 -0.67 0.42
72. D(N 2,C 1,N 0,C 3) 4.05 0.000376 -3.08 0.97
73. D(C 5,N 2,C 1,O 10) 177.33 0.000067 1.45 178.78
74. D(C 5,N 2,C 1,N 0) -3.51 -0.000055 2.11 -1.40
75. D(C 9,N 2,C 1,N 0) -178.60 0.000182 -1.27 -179.87
76. D(C 9,N 2,C 1,O 10) 2.24 0.000304 -1.93 0.31
77. D(O 11,C 3,N 0,C 13) 1.38 0.000529 -1.70 -0.32
78. D(O 11,C 3,N 0,C 1) 179.26 0.000458 0.02 179.28
79. D(C 4,C 3,N 0,C 1) -2.50 -0.000561 2.62 0.12
80. D(C 4,C 3,N 0,C 13) 179.62 -0.000490 0.91 180.52
81. D(N 6,C 4,C 3,N 0) -178.85 0.000454 -1.16 -180.01
82. D(C 5,C 4,C 3,O 11) 178.70 -0.000673 1.44 180.13
83. D(C 5,C 4,C 3,N 0) 0.56 0.000407 -1.38 -0.81
84. D(N 6,C 4,C 3,O 11) -0.71 -0.000626 1.65 0.94
85. D(N 8,C 5,C 4,N 6) -0.28 -0.000285 0.52 0.24
86. D(N 8,C 5,C 4,C 3) -179.82 -0.000250 0.69 -179.13
87. D(N 2,C 5,C 4,C 3) -0.42 -0.000212 0.70 0.28
88. D(N 8,C 5,N 2,C 9) -3.78 -0.000174 2.38 -1.40
89. D(N 2,C 5,C 4,N 6) 179.12 -0.000247 0.53 179.66
90. D(N 8,C 5,N 2,C 1) -178.73 0.000097 -1.11 -179.84
91. D(C 4,C 5,N 2,C 9) 176.92 -0.000218 2.37 179.28
92. D(C 4,C 5,N 2,C 1) 1.97 0.000053 -1.12 0.85
93. D(C 12,N 6,C 4,C 5) 178.05 0.000166 -0.37 177.68
94. D(C 12,N 6,C 4,C 3) -2.46 0.000126 -0.56 -3.01
95. D(C 7,N 6,C 4,C 5) 0.35 0.000279 -0.55 -0.20
96. D(C 7,N 6,C 4,C 3) 179.84 0.000239 -0.73 179.11
97. D(H 14,C 7,N 6,C 4) 179.96 -0.000121 0.26 180.22
98. D(N 8,C 7,N 6,C 12) -177.97 -0.000080 0.19 -177.78
99. D(N 8,C 7,N 6,C 4) -0.32 -0.000204 0.36 0.03
100. D(H 14,C 7,N 6,C 12) 2.31 0.000003 0.10 2.41
101. D(C 5,N 8,C 7,H 14) 179.86 -0.000059 0.06 179.91
102. D(C 5,N 8,C 7,N 6) 0.15 0.000030 -0.02 0.13
103. D(C 7,N 8,C 5,C 4) 0.09 0.000165 -0.32 -0.23
104. D(C 7,N 8,C 5,N 2) -179.27 0.000129 -0.34 -179.61
105. D(H 17,C 9,N 2,C 1) 77.92 -0.000055 0.83 78.75
106. D(H 16,C 9,N 2,C 5) 22.70 0.000173 -2.65 20.06
107. D(H 16,C 9,N 2,C 1) -162.25 0.000012 0.70 -161.55
108. D(H 15,C 9,N 2,C 5) 143.83 0.000200 -2.43 141.39
109. D(H 15,C 9,N 2,C 1) -41.13 0.000039 0.92 -40.21
110. D(H 20,C 12,N 6,C 4) 166.73 0.000011 0.06 166.78
111. D(H 19,C 12,N 6,C 7) 104.39 -0.000071 0.24 104.62
112. D(H 19,C 12,N 6,C 4) -72.81 0.000086 0.04 -72.76
113. D(H 18,C 12,N 6,C 7) -136.79 -0.000101 0.19 -136.60
114. D(H 18,C 12,N 6,C 4) 46.02 0.000056 -0.01 46.01
115. D(H 23,C 13,N 0,C 1) 160.15 0.000040 1.09 161.24
116. D(H 22,C 13,N 0,C 3) 97.12 -0.000291 2.60 99.72
117. D(H 22,C 13,N 0,C 1) -81.03 -0.000277 1.11 -79.92
118. D(H 21,C 13,N 0,C 3) -143.75 -0.000235 2.41 -141.34
119. D(H 21,C 13,N 0,C 1) 38.11 -0.000221 0.92 39.02
----------------------------------------------------------------------------
Geometry step timings:
Preparation and reading OPT file: 0.000 s ( 0.492 %)
Internal coordinates : 0.000 s ( 0.615 %)
B/P matrices and projection : 0.004 s (56.420 %)
Hessian update/contruction : 0.000 s ( 6.551 %)
Making the step : 0.001 s (19.622 %)
Converting the step to Cartesian: 0.000 s ( 2.307 %)
Storing new data : 0.000 s ( 0.723 %)
Checking convergence : 0.000 s ( 0.953 %)
Final printing : 0.001 s (12.302 %)
Total time : 0.007 s
Time for energy+gradient : 31.876 s
Time for complete geometry iter : 31.912 s
*************************************************************
* GEOMETRY OPTIMIZATION CYCLE 6 *
*************************************************************
---------------------------------
CARTESIAN COORDINATES (ANGSTROEM)
---------------------------------
N 1.534797 0.651679 -0.098520
C 1.707141 -0.751397 -0.172070
N 0.541688 -1.526888 -0.111477
C 0.313128 1.371267 0.049030
C -0.803489 0.466879 0.123500
C -0.684673 -0.921365 0.042477
N -2.165186 0.702512 0.265306
C -2.759382 -0.527626 0.256139
N -1.896860 -1.537799 0.121343
C 0.665772 -2.978329 -0.180165
O 2.815619 -1.262054 -0.285995
O 0.275849 2.601665 0.115662
C -2.794619 2.001144 0.438234
C 2.763136 1.442355 -0.176758
H -3.848796 -0.631781 0.350262
H 1.435513 -3.240737 -0.928080
H -0.320038 -3.394266 -0.452893
H 0.980286 -3.396651 0.798337
H -2.373157 2.718793 -0.289023
H -2.602539 2.398896 1.454765
H -3.884200 1.894910 0.284074
H 3.443291 0.985053 -0.916598
H 3.285058 1.462601 0.802329
H 2.480264 2.473841 -0.448577
----------------------------
CARTESIAN COORDINATES (A.U.)
----------------------------
NO LB ZA FRAG MASS X Y Z
0 N 7.0000 0 14.007 2.900346 1.231495 -0.186176
1 C 6.0000 0 12.011 3.226028 -1.419935 -0.325165
2 N 7.0000 0 14.007 1.023642 -2.885401 -0.210661
3 C 6.0000 0 12.011 0.591725 2.591319 0.092654
4 C 6.0000 0 12.011 -1.518374 0.882274 0.233381
5 C 6.0000 0 12.011 -1.293845 -1.741128 0.080270
6 N 7.0000 0 14.007 -4.091608 1.327555 0.501356
7 C 6.0000 0 12.011 -5.214477 -0.997068 0.484032
8 N 7.0000 0 14.007 -3.584547 -2.906018 0.229304
9 C 6.0000 0 12.011 1.258127 -5.628225 -0.340463
10 O 8.0000 0 15.999 5.320748 -2.384937 -0.540453
11 O 8.0000 0 15.999 0.521280 4.916433 0.218570
12 C 6.0000 0 12.011 -5.281064 3.781614 0.828141
13 C 6.0000 0 12.011 5.221569 2.725655 -0.334025
14 H 1.0000 0 1.008 -7.273171 -1.193894 0.661899
15 H 1.0000 0 1.008 2.712726 -6.124105 -1.753817
16 H 1.0000 0 1.008 -0.604785 -6.414234 -0.855844
17 H 1.0000 0 1.008 1.852472 -6.418740 1.508639
18 H 1.0000 0 1.008 -4.484616 5.137774 -0.546175
19 H 1.0000 0 1.008 -4.918086 4.533256 2.749107
20 H 1.0000 0 1.008 -7.340074 3.580860 0.536822
21 H 1.0000 0 1.008 6.506876 1.861480 -1.732119
22 H 1.0000 0 1.008 6.207860 2.763916 1.516182
23 H 1.0000 0 1.008 4.687020 4.674882 -0.847687
--------------------------------
INTERNAL COORDINATES (ANGSTROEM)
--------------------------------
N 0 0 0 0.000000000000 0.00000000 0.00000000
C 1 0 0 1.415533395067 0.00000000 0.00000000
N 2 1 0 1.401191598344 116.42753447 0.00000000
C 1 2 3 1.425501557735 127.59489105 0.95075137
C 4 1 2 1.438851705325 110.68002462 0.12264407
C 3 2 1 1.376343669460 120.16331345 358.57572075
N 5 4 1 1.389190550246 131.25092835 180.04128869
C 7 5 4 1.366159354811 105.83787618 179.12126835
N 8 7 5 1.335126915946 113.63924303 0.04254563
C 3 2 1 1.458353162040 118.55618602 180.13560835
O 2 1 3 1.225754174868 121.86178883 179.82594483
O 4 1 2 1.232764404357 122.36680060 179.27933795
C 7 5 4 1.453456189637 126.02825911 356.99027127
C 1 2 3 1.462909547816 115.51307769 180.57231123
H 8 7 5 1.098421527409 121.07634075 180.22575043
H 10 3 2 1.104869000181 109.11929735 319.79927794
H 10 3 2 1.104177118849 108.09409763 198.46410642
H 10 3 2 1.109675141968 110.96353589 78.75128058
H 13 7 5 1.105238959104 109.67733321 46.01155309
H 13 7 5 1.108348900711 110.77579302 287.23324348
H 13 7 5 1.105548681486 108.92671836 166.78224949
H 14 1 2 1.104127702989 109.22136380 39.01275883
H 14 1 2 1.109696060008 110.95218507 280.06914786
H 14 1 2 1.103569450339 107.64554636 161.23352955
---------------------------
INTERNAL COORDINATES (A.U.)
---------------------------
N 0 0 0 0.000000000000 0.00000000 0.00000000
C 1 0 0 2.674970450097 0.00000000 0.00000000
N 2 1 0 2.647868382022 116.42753447 0.00000000
C 1 2 3 2.693807547597 127.59489105 0.95075137
C 4 1 2 2.719035670390 110.68002462 0.12264407
C 3 2 1 2.600912601435 120.16331345 358.57572075
N 5 4 1 2.625189687796 131.25092835 180.04128869
C 7 5 4 2.581667035887 105.83787618 179.12126835
N 8 7 5 2.523024225164 113.63924303 0.04254563
C 3 2 1 2.755888082794 118.55618602 180.13560835
O 2 1 3 2.316339698012 121.86178883 179.82594483
O 4 1 2 2.329587111881 122.36680060 179.27933795
C 7 5 4 2.746634146067 126.02825911 356.99027127
C 1 2 3 2.764498404072 115.51307769 180.57231123
H 8 7 5 2.075715866406 121.07634075 180.22575043
H 10 3 2 2.087899824201 109.11929735 319.79927794
H 10 3 2 2.086592357968 108.09409763 198.46410642
H 10 3 2 2.096982115940 110.96353589 78.75128058
H 13 7 5 2.088598945246 109.67733321 46.01155309
H 13 7 5 2.094475883177 110.77579302 287.23324348
H 13 7 5 2.089184235727 108.92671836 166.78224949
H 14 1 2 2.086498975526 109.22136380 39.01275883
H 14 1 2 2.097021645306 110.95218507 280.06914786
H 14 1 2 2.085444030902 107.64554636 161.23352955
------------------------------------------------------------------------------
___
/ \ - 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 ... 246
Number of shells ... 114
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 ... 796
# of shells in Aux-J ... 260
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 = 114
=> 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 ... 6555
Shell pairs after pre-screening ... 5618
Total number of primitive shell pairs ... 24083
Primitive shell pairs kept ... 14123
la=0 lb=0: 1683 shell pairs
la=1 lb=0: 2036 shell pairs
la=1 lb=1: 646 shell pairs
la=2 lb=0: 716 shell pairs
la=2 lb=1: 448 shell pairs
la=2 lb=2: 89 shell pairs
Checking whether 4 symmetric matrices of dimension 246 fit in memory
:Max Core in MB = 4096.00
MB in use = 11.00
MB left = 4085.00
MB needed = 0.93
Data fit in memory = YES
Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.0 sec)
Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 924.060397266344 Eh
Diagonalization of the overlap matrix:
Smallest eigenvalue ... 6.103e-04
Time for diagonalization ... 0.006 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 ... 116125
Total number of batches ... 1826
Average number of points per batch ... 63
Average number of grid points per atom ... 4839
Grids setup in 1.2 sec
Initializing property integral containers ... done ( 0.0 sec)
SHARK setup successfully completed in 1.4 seconds
Maximum memory used throughout the entire STARTUP-calculation: 49.7 MB
Occupation numbers will be reassigned to an Aufbau configuration
**** ENERGY FILE WAS UPDATED (orca.en.tmp) ****
Finished Guess after 0.1 sec
Maximum memory used throughout the entire GUESS-calculation: 18.0 MB
----------------------------------------D-I-I-S--------------------------------------------
Iteration Energy (Eh) Delta-E RMSDP MaxDP DIISErr Damp Time(sec)
-------------------------------------------------------------------------------------------
*** Starting incremental Fock matrix formation ***
1 -679.1124323601322885 0.00e+00 1.82e-04 5.79e-03 9.82e-03 0.700 1.9
2 -679.1127481714845544 -3.16e-04 1.68e-04 5.08e-03 7.60e-03 0.700 1.5
***Turning on AO-DIIS***
3 -679.1129907609756629 -2.43e-04 1.30e-04 3.76e-03 5.52e-03 0.700 1.5
4 -679.1131623555309034 -1.72e-04 3.18e-04 8.94e-03 3.91e-03 0.000 1.5
*** Initializing SOSCF ***
---------------------------------------S-O-S-C-F--------------------------------------
Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec)
--------------------------------------------------------------------------------------
5 -679.1135630150163252 -4.01e-04 9.31e-06 2.26e-04 1.50e-04 1.6
*** Restarting incremental Fock matrix formation ***
6 -679.1135632013110808 -1.86e-07 1.53e-05 6.07e-04 6.39e-05 2.0
7 -679.1135624803753217 7.21e-07 1.05e-05 5.02e-04 1.88e-04 1.4
8 -679.1135633664534907 -8.86e-07 3.42e-06 1.02e-04 1.77e-05 1.4
9 -679.1135633227218023 4.37e-08 2.22e-06 7.89e-05 4.86e-05 1.4
10 -679.1135633738208526 -5.11e-08 1.12e-06 2.97e-05 3.51e-06 1.3
11 -679.1135633765518378 -2.73e-09 6.02e-07 2.09e-05 6.83e-06 1.3
**** Energy Check signals convergence ****
*****************************************************
* SUCCESS *
* SCF CONVERGED AFTER 11 CYCLES *
*****************************************************
**** ENERGY FILE WAS UPDATED (orca.en.tmp) ****
----------------
TOTAL SCF ENERGY
----------------
Total Energy : -679.11356337646134 Eh -18479.61955 eV
Components:
Nuclear Repulsion : 924.06039726634435 Eh 25144.96175 eV
Electronic Energy : -1603.17396064280570 Eh -43624.58130 eV
One Electron Energy: -2757.89925847153791 Eh -75046.25410 eV
Two Electron Energy: 1154.72529782873221 Eh 31421.67280 eV
Virial components:
Potential Energy : -1351.62959820645960 Eh -36779.71121 eV
Kinetic Energy : 672.51603482999826 Eh 18300.09167 eV
Virial Ratio : 2.00981021745917
DFT components:
N(Alpha) : 51.000019949825 electrons
N(Beta) : 51.000019949825 electrons
N(Total) : 102.000039899650 electrons
E(X) : -87.619386805469 Eh
E(C) : -3.472044746485 Eh
E(XC) : -91.091431551954 Eh
---------------
SCF CONVERGENCE
---------------
Last Energy change ... 2.7310e-09 Tolerance : 1.0000e-08
Last MAX-Density change ... 2.0942e-05 Tolerance : 1.0000e-07
Last RMS-Density change ... 6.0156e-07 Tolerance : 5.0000e-09
Last DIIS Error ... 1.5012e-04 Tolerance : 5.0000e-07
Last Orbital Gradient ... 6.8297e-06 Tolerance : 1.0000e-05
Last Orbital Rotation ... 1.0955e-05 Tolerance : 1.0000e-05
Total SCF time: 0 days 0 hours 0 min 18 sec
Finished LeanSCF after 18.2 sec
Maximum memory used throughout the entire LEANSCF-calculation: 28.1 MB
-------------------------------------------------------------------------------
DFT DISPERSION CORRECTION
DFTD4 V3.4.0
-------------------------------------------------------------------------------
------------------------- ----------------
Dispersion correction -0.029368592
------------------------- ----------------
------------------------- --------------------
FINAL SINGLE POINT ENERGY -679.142931968584
------------------------- --------------------
------------------------------------------------------------------------------
ORCA SCF GRADIENT CALCULATION
------------------------------------------------------------------------------
Nuc. rep. gradient (SHARK) ... done ( 0.0 sec)
HCore & Overlap gradient (SHARK) ... done ( 0.5 sec)
Split-RIJ-J gradient (SHARK) ... done ( 2.5 sec)
XC gradient ... done ( 8.8 sec)
Dispersion correction ... done ( 0.0 sec)
-------------------
DISPERSION GRADIENT
-------------------
1 N : 0.000361592 0.000233496 -0.000024814
2 C : 0.000366898 -0.000155941 -0.000043592
3 N : 0.000148893 -0.000424284 -0.000037521
4 C : 0.000166109 0.000405979 -0.000004360
5 C : -0.000379494 0.000010275 0.000033583
6 C : -0.000591626 -0.000103728 0.000047637
7 N : -0.000354591 0.000000282 0.000032563
8 C : -0.000005257 -0.000113942 -0.000006545
9 N : -0.000412444 -0.000313694 0.000016091
10 C : 0.000108709 -0.000557342 -0.000036169
11 O : 0.000441197 -0.000201937 -0.000056407
12 O : 0.000134580 0.000528163 -0.000000524
13 C : -0.000410150 0.000382079 0.000070801
14 C : 0.000435868 0.000285807 -0.000028800
15 H : -0.000095167 -0.000055839 0.000004992
16 H : 0.000031143 -0.000102518 -0.000023629
17 H : 0.000014937 -0.000128506 -0.000018821
18 H : 0.000030628 -0.000127017 0.000027718
19 H : -0.000088394 0.000099026 -0.000006448
20 H : -0.000093697 0.000093309 0.000053143
21 H : -0.000079301 0.000077089 0.000007093
22 H : 0.000095954 0.000038145 -0.000023959
23 H : 0.000106007 0.000058352 0.000028513
24 H : 0.000067605 0.000072746 -0.000010546
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 ... 0.0018046890
RMS gradient ... 0.0002126846
MAX gradient ... 0.0005916259
------------------
CARTESIAN GRADIENT
------------------
1 N : -0.001488366 -0.001305057 0.000955303
2 C : 0.001086681 -0.000846517 -0.000875257
3 N : -0.000267280 0.001601803 0.000688746
4 C : 0.000050604 0.001114677 -0.002404780
5 C : 0.001470864 0.000508271 -0.000143247
6 C : 0.000829918 -0.000600001 0.000338483
7 N : -0.001663904 -0.000275587 0.000618883
8 C : -0.000146305 -0.000734459 -0.000113674
9 N : -0.000727250 -0.000454046 -0.000186659
10 C : -0.000329133 -0.001028676 -0.000469839
11 O : -0.000035990 0.000126264 0.000111674
12 O : 0.000161350 -0.000252514 0.001066908
13 C : -0.000279209 0.000527416 0.000129096
14 C : 0.000924490 0.000968446 -0.000899244
15 H : -0.000078933 0.000624039 -0.000023261
16 H : 0.000136093 0.000162839 0.000295301
17 H : 0.000066881 0.000066967 0.000104415
18 H : -0.000012793 0.000125920 -0.000113235
19 H : 0.000191541 -0.000118791 0.000083884
20 H : 0.000061785 0.000000796 -0.000138009
21 H : 0.000136817 -0.000189394 0.000039222
22 H : -0.000053263 -0.000545471 0.000540597
23 H : 0.000002084 0.000537862 -0.000147354
24 H : -0.000036682 -0.000014785 0.000542049
Difference to translation invariance:
: -0.0000000000 -0.0000000000 -0.0000000000
Difference to rotation invariance:
: -0.0001173355 0.0000715547 -0.0004027969
Norm of the Cartesian gradient ... 0.0057743423
RMS gradient ... 0.0006805128
MAX gradient ... 0.0024047801
-------
TIMINGS
-------
Total SCF gradient time .... 11.778 sec
Densities .... 0.001 sec ( 0.0%)
One electron gradient .... 0.465 sec ( 3.9%)
RI-J Coulomb gradient .... 2.524 sec ( 21.4%)
XC gradient .... 8.760 sec ( 74.4%)
Maximum memory used throughout the entire SCFGRAD-calculation: 37.7 MB
------------------------------------------------------------------------------
ORCA GEOMETRY RELAXATION STEP
------------------------------------------------------------------------------
Reading the OPT-File .... done
Getting information on internals .... done
Copying old internal coords+grads .... done
Making the new internal coordinates .... (2022 redundants) done
Validating the new internal coordinates .... (2022 redundants) done
Calculating the B-matrix .... done
Calculating the G,G- and P matrices .... done
Transforming gradient to internals .... done
Projecting the internal gradient .... done
Number of atoms .... 24
Number of internal coordinates .... 119
Current Energy .... -679.142931969 Eh
Current gradient norm .... 0.005774342 Eh/bohr
Maximum allowed component of the step .... 0.300
Current trust radius .... 0.700
Updating the Hessian (BFGS) .... done
Forming the augmented Hessian .... done
Diagonalizing the augmented Hessian .... done
Last element of RFO vector .... 0.998899497
Lowest eigenvalues of augmented Hessian:
-0.000087665 0.005122328 0.014011825 0.014364136 0.015756346
Length of the computed step .... 0.046953651
The final length of the internal step .... 0.046953651
Converting the step to Cartesian space:
Initial RMS(Int)= 0.0043042341
Transforming coordinates:
Iter 0: RMS(Cart)= 0.0078779418 RMS(Int)= 0.5747735526
done
Storing new coordinates .... done
The predicted energy change is .... -0.000043929
Previously predicted energy change .... -0.000155052
Actually observed energy change .... -0.000105848
Ratio of predicted to observed change .... 0.682660619
New trust radius .... 0.700000000
.--------------------.
----------------------|Geometry convergence|-------------------------
Item value Tolerance Converged
---------------------------------------------------------------------
Energy change -0.0001058476 0.0000050000 NO
RMS gradient 0.0003349287 0.0001000000 NO
MAX gradient 0.0013910942 0.0003000000 NO
RMS step 0.0043042341 0.0020000000 NO
MAX step 0.0169502037 0.0040000000 NO
-------------------------------------------------------------------------
........................................................
Max(Bonds) 0.0014 Max(Angles) 0.18
Max(Dihed) 0.97 Max(Improp) 0.00
---------------------------------------------------------------------
The optimization has not yet converged - more geometry cycles are needed
---------------------------------------------------------------------------
Redundant Internal Coordinates
(Angstroem and degrees)
Definition Value dE/dq Step New-Value
----------------------------------------------------------------------------
1. B(C 1,N 0) 1.4155 0.000346 -0.0001 1.4155
2. B(N 2,C 1) 1.4012 0.000212 0.0002 1.4014
3. B(C 3,N 0) 1.4255 0.000125 0.0001 1.4256
4. B(C 4,C 3) 1.4389 0.000249 -0.0001 1.4387
5. B(C 5,C 4) 1.3957 0.000488 -0.0004 1.3953
6. B(C 5,N 2) 1.3763 -0.000099 0.0004 1.3767
7. B(N 6,C 4) 1.3892 0.001391 -0.0012 1.3879
8. B(C 7,N 6) 1.3662 0.000086 0.0002 1.3663
9. B(N 8,C 7) 1.3351 0.000293 -0.0000 1.3351
10. B(N 8,C 5) 1.3622 0.001161 -0.0008 1.3614
11. B(C 9,N 2) 1.4584 0.000665 -0.0007 1.4577
12. B(O 10,C 1) 1.2258 -0.000096 -0.0000 1.2257
13. B(O 11,C 3) 1.2328 -0.000199 -0.0000 1.2327
14. B(C 12,N 6) 1.4535 0.000156 -0.0001 1.4534
15. B(C 13,N 0) 1.4629 0.001213 -0.0014 1.4615
16. B(H 14,C 7) 1.0984 0.000017 -0.0001 1.0983
17. B(H 15,C 9) 1.1049 -0.000141 0.0002 1.1050
18. B(H 16,C 9) 1.1042 -0.000113 0.0001 1.1043
19. B(H 17,C 9) 1.1097 -0.000152 0.0001 1.1098
20. B(H 18,C 12) 1.1052 -0.000062 0.0000 1.1053
21. B(H 19,C 12) 1.1083 -0.000117 0.0001 1.1085
22. B(H 20,C 12) 1.1055 -0.000120 0.0001 1.1057
23. B(H 21,C 13) 1.1041 -0.000172 0.0002 1.1043
24. B(H 22,C 13) 1.1097 -0.000118 0.0001 1.1098
25. B(H 23,C 13) 1.1036 -0.000135 0.0002 1.1037
26. A(C 3,N 0,C 13) 116.89 -0.000679 0.13 117.02
27. A(C 1,N 0,C 13) 115.51 0.000100 -0.00 115.51
28. A(C 1,N 0,C 3) 127.59 0.000580 -0.15 127.45
29. A(N 0,C 1,N 2) 116.43 -0.000672 0.13 116.56
30. A(N 0,C 1,O 10) 121.86 0.000216 -0.05 121.81
31. A(N 2,C 1,O 10) 121.71 0.000456 -0.09 121.62
32. A(C 1,N 2,C 9) 118.56 -0.000188 0.06 118.62
33. A(C 1,N 2,C 5) 120.16 0.000530 -0.10 120.06
34. A(C 5,N 2,C 9) 121.26 -0.000342 0.06 121.32
35. A(N 0,C 3,C 4) 110.68 -0.000285 0.06 110.74
36. A(N 0,C 3,O 11) 122.37 0.000083 -0.03 122.33
37. A(C 4,C 3,O 11) 126.95 0.000189 -0.04 126.91
38. A(C 3,C 4,N 6) 131.25 0.000293 -0.04 131.22
39. A(C 3,C 4,C 5) 123.79 0.000044 -0.01 123.78
40. A(C 5,C 4,N 6) 104.96 -0.000335 0.04 105.00
41. A(N 2,C 5,C 4) 121.33 -0.000198 0.04 121.37
42. A(C 4,C 5,N 8) 111.78 -0.000024 -0.02 111.76
43. A(N 2,C 5,N 8) 126.89 0.000222 -0.02 126.87
44. A(C 7,N 6,C 12) 128.09 0.000123 -0.04 128.06
45. A(C 4,N 6,C 12) 126.03 -0.000349 0.04 126.07
46. A(C 4,N 6,C 7) 105.84 0.000230 -0.01 105.83
47. A(N 8,C 7,H 14) 125.28 0.000621 -0.09 125.19
48. A(N 6,C 7,H 14) 121.08 -0.000671 0.14 121.21
49. A(N 6,C 7,N 8) 113.64 0.000050 -0.04 113.60
50. A(C 5,N 8,C 7) 103.79 0.000078 0.02 103.81
51. A(H 15,C 9,H 17) 108.05 -0.000027 0.03 108.09
52. A(N 2,C 9,H 17) 110.96 -0.000141 0.04 111.01
53. A(H 15,C 9,H 16) 111.43 0.000222 -0.08 111.34
54. A(N 2,C 9,H 16) 108.09 0.000068 -0.01 108.09
55. A(H 16,C 9,H 17) 109.20 0.000047 -0.01 109.19
56. A(N 2,C 9,H 15) 109.12 -0.000170 0.03 109.15
57. A(H 19,C 12,H 20) 109.46 0.000103 -0.04 109.43
58. A(H 18,C 12,H 20) 110.27 0.000280 -0.06 110.21
59. A(N 6,C 12,H 20) 108.93 -0.000219 0.04 108.97
60. A(H 18,C 12,H 19) 107.72 0.000005 0.01 107.73
61. A(N 6,C 12,H 19) 110.78 0.000048 -0.00 110.77
62. A(N 6,C 12,H 18) 109.68 -0.000210 0.04 109.72
63. A(H 21,C 13,H 23) 112.33 0.000631 -0.18 112.15
64. A(N 0,C 13,H 23) 107.65 -0.000006 0.01 107.65
65. A(H 21,C 13,H 22) 108.00 -0.000113 0.04 108.04
66. A(N 0,C 13,H 22) 110.95 0.000465 -0.06 110.89
67. A(H 22,C 13,H 23) 108.71 -0.000525 0.13 108.84
68. A(N 0,C 13,H 21) 109.22 -0.000434 0.07 109.29
69. D(N 2,C 1,N 0,C 13) -179.43 -0.000140 0.17 -179.26
70. D(O 10,C 1,N 0,C 3) -179.22 -0.000098 0.09 -179.13
71. D(O 10,C 1,N 0,C 13) 0.40 0.000011 -0.07 0.33
72. D(N 2,C 1,N 0,C 3) 0.95 -0.000249 0.33 1.28
73. D(C 5,N 2,C 1,O 10) 178.75 -0.000136 0.13 178.88
74. D(C 5,N 2,C 1,N 0) -1.42 0.000015 -0.10 -1.53
75. D(C 9,N 2,C 1,N 0) -179.86 -0.000002 -0.03 -179.89
76. D(C 9,N 2,C 1,O 10) 0.31 -0.000153 0.20 0.51
77. D(O 11,C 3,N 0,C 13) -0.34 -0.000585 0.75 0.41
78. D(O 11,C 3,N 0,C 1) 179.28 -0.000472 0.57 179.85
79. D(C 4,C 3,N 0,C 1) 0.12 0.000365 -0.38 -0.25
80. D(C 4,C 3,N 0,C 13) -179.49 0.000252 -0.20 -179.69
81. D(N 6,C 4,C 3,N 0) -179.96 -0.000447 0.53 -179.43
82. D(C 5,C 4,C 3,O 11) -179.88 0.000593 -0.76 -180.64
83. D(C 5,C 4,C 3,N 0) -0.77 -0.000294 0.26 -0.51
84. D(N 6,C 4,C 3,O 11) 0.93 0.000439 -0.49 0.44
85. D(N 8,C 5,C 4,N 6) 0.27 0.000267 -0.28 -0.01
86. D(N 8,C 5,C 4,C 3) -179.10 0.000143 -0.07 -179.17
87. D(N 2,C 5,C 4,C 3) 0.32 0.000120 -0.07 0.25
88. D(N 8,C 5,N 2,C 9) -1.41 0.000039 -0.11 -1.52
89. D(N 2,C 5,C 4,N 6) 179.69 0.000244 -0.28 179.41
90. D(N 8,C 5,N 2,C 1) -179.80 0.000018 -0.03 -179.83
91. D(C 4,C 5,N 2,C 9) 179.27 0.000067 -0.11 179.16
92. D(C 4,C 5,N 2,C 1) 0.87 0.000046 -0.03 0.85
93. D(C 12,N 6,C 4,C 5) 177.69 -0.000133 0.13 177.82
94. D(C 12,N 6,C 4,C 3) -3.01 0.000001 -0.10 -3.11
95. D(C 7,N 6,C 4,C 5) -0.18 -0.000239 0.24 0.06
96. D(C 7,N 6,C 4,C 3) 179.12 -0.000105 0.00 179.13
97. D(H 14,C 7,N 6,C 4) -179.77 0.000125 -0.15 -179.92
98. D(N 8,C 7,N 6,C 12) -177.77 0.000050 -0.02 -177.79
99. D(N 8,C 7,N 6,C 4) 0.04 0.000145 -0.12 -0.08
100. D(H 14,C 7,N 6,C 12) 2.42 0.000029 -0.05 2.37
101. D(C 5,N 8,C 7,H 14) 179.92 0.000037 -0.02 179.90
102. D(C 5,N 8,C 7,N 6) 0.12 0.000018 -0.05 0.06
103. D(C 7,N 8,C 5,C 4) -0.24 -0.000180 0.21 -0.03
104. D(C 7,N 8,C 5,N 2) -179.62 -0.000153 0.21 -179.41
105. D(H 17,C 9,N 2,C 1) 78.75 -0.000005 -0.31 78.44
106. D(H 16,C 9,N 2,C 5) 20.04 -0.000021 -0.20 19.84
107. D(H 16,C 9,N 2,C 1) -161.54 0.000011 -0.31 -161.84
108. D(H 15,C 9,N 2,C 5) 141.38 0.000189 -0.29 141.09
109. D(H 15,C 9,N 2,C 1) -40.20 0.000221 -0.40 -40.60
110. D(H 20,C 12,N 6,C 4) 166.78 -0.000030 0.05 166.83
111. D(H 19,C 12,N 6,C 7) 104.63 0.000116 -0.09 104.54
112. D(H 19,C 12,N 6,C 4) -72.77 -0.000012 0.03 -72.73
113. D(H 18,C 12,N 6,C 7) -136.59 0.000020 -0.05 -136.64
114. D(H 18,C 12,N 6,C 4) 46.01 -0.000108 0.07 46.08
115. D(H 23,C 13,N 0,C 1) 161.23 0.000097 0.79 162.02
116. D(H 22,C 13,N 0,C 3) 99.73 -0.000176 0.75 100.48
117. D(H 22,C 13,N 0,C 1) -79.93 -0.000278 0.92 -79.01
118. D(H 21,C 13,N 0,C 3) -141.32 -0.000306 0.80 -140.52
119. D(H 21,C 13,N 0,C 1) 39.01 -0.000408 0.97 39.98
----------------------------------------------------------------------------
Geometry step timings:
Preparation and reading OPT file: 0.000 s ( 0.760 %)
Internal coordinates : 0.000 s ( 0.916 %)
B/P matrices and projection : 0.002 s (36.536 %)
Hessian update/contruction : 0.000 s ( 9.587 %)
Making the step : 0.001 s (28.782 %)
Converting the step to Cartesian: 0.000 s ( 3.285 %)
Storing new data : 0.000 s ( 1.006 %)
Checking convergence : 0.000 s ( 1.363 %)
Final printing : 0.001 s (17.765 %)
Total time : 0.004 s
Time for energy+gradient : 31.598 s
Time for complete geometry iter : 31.632 s
*************************************************************
* GEOMETRY OPTIMIZATION CYCLE 7 *
*************************************************************
---------------------------------
CARTESIAN COORDINATES (ANGSTROEM)
---------------------------------
N 1.535340 0.652952 -0.096093
C 1.706274 -0.750234 -0.169658
N 0.541708 -1.527430 -0.110040
C 0.313215 1.370703 0.057393
C -0.803486 0.466382 0.128997
C -0.684575 -0.921303 0.045398
N -2.164387 0.702799 0.264851
C -2.759177 -0.527229 0.255481
N -1.896136 -1.537237 0.123312
C 0.666351 -2.978143 -0.179184
O 2.814410 -1.260806 -0.287125
O 0.273921 2.601548 0.113422
C -2.794467 2.001410 0.435008
C 2.763087 1.441719 -0.177010
H -3.848480 -0.633420 0.347699
H 1.431614 -3.240674 -0.931880
H -0.320591 -3.394699 -0.447246
H 0.985946 -3.396978 0.797591
H -2.371228 2.719290 -0.291056
H -2.606246 2.399439 1.452272
H -3.883691 1.895903 0.277123
H 3.435012 0.994397 -0.930630
H 3.294681 1.447460 0.797149
H 2.479506 2.476850 -0.434473
----------------------------
CARTESIAN COORDINATES (A.U.)
----------------------------
NO LB ZA FRAG MASS X Y Z
0 N 7.0000 0 14.007 2.901371 1.233901 -0.181590
1 C 6.0000 0 12.011 3.224390 -1.417737 -0.320606
2 N 7.0000 0 14.007 1.023680 -2.886424 -0.207945
3 C 6.0000 0 12.011 0.591891 2.590254 0.108458
4 C 6.0000 0 12.011 -1.518368 0.881334 0.243768
5 C 6.0000 0 12.011 -1.293660 -1.741011 0.085790
6 N 7.0000 0 14.007 -4.090099 1.328098 0.500495
7 C 6.0000 0 12.011 -5.214089 -0.996319 0.482789
8 N 7.0000 0 14.007 -3.583178 -2.904957 0.233025
9 C 6.0000 0 12.011 1.259220 -5.627875 -0.338608
10 O 8.0000 0 15.999 5.318464 -2.382579 -0.542587
11 O 8.0000 0 15.999 0.517635 4.916214 0.214336
12 C 6.0000 0 12.011 -5.280777 3.782118 0.822046
13 C 6.0000 0 12.011 5.221478 2.724454 -0.334500
14 H 1.0000 0 1.008 -7.272573 -1.196991 0.657056
15 H 1.0000 0 1.008 2.705358 -6.123987 -1.760999
16 H 1.0000 0 1.008 -0.605829 -6.415052 -0.845172
17 H 1.0000 0 1.008 1.863169 -6.419357 1.507228
18 H 1.0000 0 1.008 -4.480972 5.138713 -0.550016
19 H 1.0000 0 1.008 -4.925092 4.534283 2.744397
20 H 1.0000 0 1.008 -7.339112 3.582738 0.523687
21 H 1.0000 0 1.008 6.491233 1.879139 -1.758637
22 H 1.0000 0 1.008 6.226045 2.735302 1.506393
23 H 1.0000 0 1.008 4.685588 4.680568 -0.821034
--------------------------------
INTERNAL COORDINATES (ANGSTROEM)
--------------------------------
N 0 0 0 0.000000000000 0.00000000 0.00000000
C 1 0 0 1.415472379682 0.00000000 0.00000000
N 2 1 0 1.401357039514 116.56558059 0.00000000
C 1 2 3 1.425592123854 127.46138391 1.28201842
C 4 1 2 1.438730385559 110.74980968 359.73520981
C 3 2 1 1.376706522252 120.05646877 358.47654689
N 5 4 1 1.387949121639 131.21230594 180.56180655
C 7 5 4 1.366321052634 105.83231660 179.11782154
N 8 7 5 1.335074623017 113.59847222 359.92216953
C 3 2 1 1.457698660716 118.61153431 180.12311051
O 2 1 3 1.225744361053 121.80839326 179.59810059
O 4 1 2 1.232745943890 122.33839010 179.84704929
C 7 5 4 1.453390770256 126.06703360 356.88849634
C 1 2 3 1.461527861896 115.51070678 180.72493944
H 8 7 5 1.098344892309 121.21166927 180.07834859
H 10 3 2 1.105035213207 109.14522616 319.40931942
H 10 3 2 1.104277905188 108.08974711 198.16306175
H 10 3 2 1.109798119087 111.00589653 78.44053734
H 13 7 5 1.105283151735 109.71949306 46.08466496
H 13 7 5 1.108458775408 110.77335748 287.26497202
H 13 7 5 1.105652602437 108.97172242 166.83003169
H 14 1 2 1.104320765805 109.28698381 39.98015853
H 14 1 2 1.109779034169 110.89042154 280.98505129
H 14 1 2 1.103721973720 107.65161158 162.02231877
---------------------------
INTERNAL COORDINATES (A.U.)
---------------------------
N 0 0 0 0.000000000000 0.00000000 0.00000000
C 1 0 0 2.674855147728 0.00000000 0.00000000
N 2 1 0 2.648181020525 116.56558059 0.00000000
C 1 2 3 2.693978692759 127.46138391 1.28201842
C 4 1 2 2.718806409258 110.74980968 359.73520981
C 3 2 1 2.601598293840 120.05646877 358.47654689
N 5 4 1 2.622843727713 131.21230594 180.56180655
C 7 5 4 2.581972600490 105.83231660 179.11782154
N 8 7 5 2.522925405850 113.59847222 359.92216953
C 3 2 1 2.754651254537 118.61153431 180.12311051
O 2 1 3 2.316321152589 121.80839326 179.59810059
O 4 1 2 2.329552226655 122.33839010 179.84704929
C 7 5 4 2.746510521353 126.06703360 356.88849634
C 1 2 3 2.761887396078 115.51070678 180.72493944
H 8 7 5 2.075571047056 121.21166927 180.07834859
H 10 3 2 2.088213921300 109.14522616 319.40931942
H 10 3 2 2.086782816546 108.08974711 198.16306175
H 10 3 2 2.097214509015 111.00589653 78.44053734
H 13 7 5 2.088682457217 109.71949306 46.08466496
H 13 7 5 2.094683516264 110.77335748 287.26497202
H 13 7 5 2.089380617864 108.97172242 166.83003169
H 14 1 2 2.086863811374 109.28698381 39.98015853
H 14 1 2 2.097178443747 110.89042154 280.98505129
H 14 1 2 2.085732258322 107.65161158 162.02231877
------------------------------------------------------------------------------
___
/ \ - 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 ... 246
Number of shells ... 114
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 ... 796
# of shells in Aux-J ... 260
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 = 114
=> 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 ... 6555
Shell pairs after pre-screening ... 5619
Total number of primitive shell pairs ... 24083
Primitive shell pairs kept ... 14125
la=0 lb=0: 1684 shell pairs
la=1 lb=0: 2035 shell pairs
la=1 lb=1: 646 shell pairs
la=2 lb=0: 717 shell pairs
la=2 lb=1: 448 shell pairs
la=2 lb=2: 89 shell pairs
Checking whether 4 symmetric matrices of dimension 246 fit in memory
:Max Core in MB = 4096.00
MB in use = 11.00
MB left = 4085.00
MB needed = 0.93
Data fit in memory = YES
Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.0 sec)
Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 924.191864365818 Eh
Diagonalization of the overlap matrix:
Smallest eigenvalue ... 6.097e-04
Time for diagonalization ... 0.006 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 ... 116130
Total number of batches ... 1827
Average number of points per batch ... 63
Average number of grid points per atom ... 4839
Grids setup in 1.2 sec
Initializing property integral containers ... done ( 0.0 sec)
SHARK setup successfully completed in 1.3 seconds
Maximum memory used throughout the entire STARTUP-calculation: 49.8 MB
Occupation numbers will be reassigned to an Aufbau configuration
**** ENERGY FILE WAS UPDATED (orca.en.tmp) ****
Finished Guess after 0.1 sec
Maximum memory used throughout the entire GUESS-calculation: 18.0 MB
----------------------------------------D-I-I-S--------------------------------------------
Iteration Energy (Eh) Delta-E RMSDP MaxDP DIISErr Damp Time(sec)
-------------------------------------------------------------------------------------------
*** Starting incremental Fock matrix formation ***
1 -679.1134784397495423 0.00e+00 5.61e-05 2.01e-03 4.09e-03 0.700 1.9
*** Initializing SOSCF ***
---------------------------------------S-O-S-C-F--------------------------------------
Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec)
--------------------------------------------------------------------------------------
2 -679.1135187566214881 -4.03e-05 1.74e-04 6.23e-03 3.14e-03 1.5
*** Restarting incremental Fock matrix formation ***
3 -679.1136211475240998 -1.02e-04 2.84e-05 7.04e-04 1.12e-04 1.9
4 -679.1136217002135709 -5.53e-07 1.94e-05 7.03e-04 1.87e-04 1.4
5 -679.1136216624424833 3.78e-08 1.70e-05 4.64e-04 1.39e-04 1.4
6 -679.1136223830401377 -7.21e-07 7.86e-06 2.33e-04 3.80e-05 1.4
7 -679.1136222464394905 1.37e-07 6.74e-06 1.99e-04 9.15e-05 1.4
8 -679.1136224695767396 -2.23e-07 4.93e-06 1.13e-04 3.69e-05 1.4
9 -679.1136224080562442 6.15e-08 3.43e-06 9.20e-05 6.70e-05 1.4
10 -679.1136224970759940 -8.90e-08 1.24e-06 4.81e-05 9.69e-06 1.4
11 -679.1136224875922380 9.48e-09 7.63e-07 3.49e-05 1.74e-05 1.3
**** Energy Check signals convergence ****
*****************************************************
* SUCCESS *
* SCF CONVERGED AFTER 11 CYCLES *
*****************************************************
**** ENERGY FILE WAS UPDATED (orca.en.tmp) ****
----------------
TOTAL SCF ENERGY
----------------
Total Energy : -679.11362249938793 Eh -18479.62115 eV
Components:
Nuclear Repulsion : 924.19186436581799 Eh 25148.53916 eV
Electronic Energy : -1603.30548686520592 Eh -43628.16031 eV
One Electron Energy: -2758.16081372249027 Eh -75053.37138 eV
Two Electron Energy: 1154.85532685728435 Eh 31425.21107 eV
Virial components:
Potential Energy : -1351.63569414171843 Eh -36779.87709 eV
Kinetic Energy : 672.52207164233039 Eh 18300.25594 eV
Virial Ratio : 2.00980124093319
DFT components:
N(Alpha) : 51.000019121101 electrons
N(Beta) : 51.000019121101 electrons
N(Total) : 102.000038242202 electrons
E(X) : -87.620905488877 Eh
E(C) : -3.472179769477 Eh
E(XC) : -91.093085258354 Eh
---------------
SCF CONVERGENCE
---------------
Last Energy change ... -9.4838e-09 Tolerance : 1.0000e-08
Last MAX-Density change ... 3.4938e-05 Tolerance : 1.0000e-07
Last RMS-Density change ... 7.6314e-07 Tolerance : 5.0000e-09
Last DIIS Error ... 3.1423e-03 Tolerance : 5.0000e-07
Last Orbital Gradient ... 1.7439e-05 Tolerance : 1.0000e-05
Last Orbital Rotation ... 2.1083e-05 Tolerance : 1.0000e-05
Total SCF time: 0 days 0 hours 0 min 17 sec
Finished LeanSCF after 17.8 sec
Maximum memory used throughout the entire LEANSCF-calculation: 28.1 MB
-------------------------------------------------------------------------------
DFT DISPERSION CORRECTION
DFTD4 V3.4.0
-------------------------------------------------------------------------------
------------------------- ----------------
Dispersion correction -0.029372447
------------------------- ----------------
------------------------- --------------------
FINAL SINGLE POINT ENERGY -679.142994945965
------------------------- --------------------
------------------------------------------------------------------------------
ORCA SCF GRADIENT CALCULATION
------------------------------------------------------------------------------
Nuc. rep. gradient (SHARK) ... done ( 0.0 sec)
HCore & Overlap gradient (SHARK) ... done ( 0.5 sec)
Split-RIJ-J gradient (SHARK) ... done ( 2.5 sec)
XC gradient ... done ( 8.8 sec)
Dispersion correction ... done ( 0.0 sec)
-------------------
DISPERSION GRADIENT
-------------------
1 N : 0.000361912 0.000233760 -0.000024502
2 C : 0.000366326 -0.000155465 -0.000043134
3 N : 0.000148766 -0.000424637 -0.000037530
4 C : 0.000165871 0.000405663 -0.000001869
5 C : -0.000384056 0.000007344 0.000034669
6 C : -0.000599514 -0.000100585 0.000048541
7 N : -0.000353131 -0.000001337 0.000032290
8 C : 0.000005803 -0.000113377 -0.000006946
9 N : -0.000412055 -0.000312852 0.000016444
10 C : 0.000108747 -0.000557462 -0.000036396
11 O : 0.000441021 -0.000201641 -0.000056976
12 O : 0.000134133 0.000528402 -0.000000948
13 C : -0.000410138 0.000382090 0.000069752
14 C : 0.000436263 0.000285573 -0.000029226
15 H : -0.000094950 -0.000055903 0.000004811
16 H : 0.000031090 -0.000102639 -0.000023826
17 H : 0.000015009 -0.000128492 -0.000018706
18 H : 0.000030679 -0.000126906 0.000027521
19 H : -0.000088260 0.000099020 -0.000006710
20 H : -0.000093789 0.000093347 0.000052844
21 H : -0.000079391 0.000077134 0.000006764
22 H : 0.000096090 0.000038522 -0.000024597
23 H : 0.000106056 0.000057781 0.000028055
24 H : 0.000067519 0.000072660 -0.000010324
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 ... 0.0018074775
RMS gradient ... 0.0002130133
MAX gradient ... 0.0005995142
------------------
CARTESIAN GRADIENT
------------------
1 N : -0.000314673 -0.000458412 0.000253911
2 C : 0.000670186 -0.000354159 -0.000435149
3 N : -0.000009041 0.000521247 0.000307848
4 C : -0.000054453 0.000611083 -0.000184840
5 C : 0.000401685 0.000255256 -0.000169601
6 C : 0.000269704 -0.000108142 -0.000002575
7 N : -0.000581705 -0.000262499 0.000175840
8 C : -0.000162575 -0.000569596 -0.000075840
9 N : -0.000196711 -0.000099661 0.000100146
10 C : -0.000330014 -0.000670945 -0.000309019
11 O : -0.000255358 0.000086596 -0.000030451
12 O : 0.000144641 -0.000332200 0.000156688
13 C : -0.000158330 0.000317575 0.000028386
14 C : 0.000415252 0.000552369 -0.000783195
15 H : -0.000029788 0.000393265 -0.000007910
16 H : 0.000122152 0.000134899 0.000176001
17 H : 0.000055868 0.000004500 0.000055113
18 H : -0.000040340 0.000068179 -0.000039356
19 H : 0.000091619 -0.000046237 0.000048457
20 H : 0.000047468 -0.000004353 -0.000066616
21 H : 0.000061199 -0.000066402 0.000021476
22 H : -0.000085777 -0.000461857 0.000384181
23 H : -0.000109675 0.000443734 0.000030669
24 H : 0.000048665 0.000045759 0.000365837
Difference to translation invariance:
: -0.0000000000 -0.0000000000 -0.0000000000
Difference to rotation invariance:
: -0.0001405518 0.0000835048 -0.0004098415
Norm of the Cartesian gradient ... 0.0024875504
RMS gradient ... 0.0002931606
MAX gradient ... 0.0007831950
-------
TIMINGS
-------
Total SCF gradient time .... 11.755 sec
Densities .... 0.001 sec ( 0.0%)
One electron gradient .... 0.458 sec ( 3.9%)
RI-J Coulomb gradient .... 2.513 sec ( 21.4%)
XC gradient .... 8.756 sec ( 74.5%)
Maximum memory used throughout the entire SCFGRAD-calculation: 37.7 MB
------------------------------------------------------------------------------
ORCA GEOMETRY RELAXATION STEP
------------------------------------------------------------------------------
Reading the OPT-File .... done
Getting information on internals .... done
Copying old internal coords+grads .... done
Making the new internal coordinates .... (2022 redundants) done
Validating the new internal coordinates .... (2022 redundants) done
Calculating the B-matrix .... done
Calculating the G,G- and P matrices .... done
Transforming gradient to internals .... done
Projecting the internal gradient .... done
Number of atoms .... 24
Number of internal coordinates .... 119
Current Energy .... -679.142994946 Eh
Current gradient norm .... 0.002487550 Eh/bohr
Maximum allowed component of the step .... 0.300
Current trust radius .... 0.700
Updating the Hessian (BFGS) .... done
Forming the augmented Hessian .... done
Diagonalizing the augmented Hessian .... done
Last element of RFO vector .... 0.994965364
Lowest eigenvalues of augmented Hessian:
-0.000075995 0.004585178 0.009295681 0.014059917 0.015755082
Length of the computed step .... 0.100726508
The final length of the internal step .... 0.100726508
Converting the step to Cartesian space:
Initial RMS(Int)= 0.0092335838
Transforming coordinates:
Iter 0: RMS(Cart)= 0.0181146899 RMS(Int)= 0.9967376816
done
Storing new coordinates .... done
The predicted energy change is .... -0.000038383
Previously predicted energy change .... -0.000043929
Actually observed energy change .... -0.000062977
Ratio of predicted to observed change .... 1.433617582
New trust radius .... 0.700000000
.--------------------.
----------------------|Geometry convergence|-------------------------
Item value Tolerance Converged
---------------------------------------------------------------------
Energy change -0.0000629774 0.0000050000 NO
RMS gradient 0.0001711129 0.0001000000 NO
MAX gradient 0.0005402034 0.0003000000 NO
RMS step 0.0092335838 0.0020000000 NO
MAX step 0.0424749724 0.0040000000 NO
-------------------------------------------------------------------------
........................................................
Max(Bonds) 0.0017 Max(Angles) 0.31
Max(Dihed) 2.43 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,N 0) 1.4155 0.000330 -0.0004 1.4151
2. B(N 2,C 1) 1.4014 0.000295 -0.0001 1.4012
3. B(C 3,N 0) 1.4256 0.000129 0.0000 1.4256
4. B(C 4,C 3) 1.4387 0.000176 -0.0002 1.4385
5. B(C 5,C 4) 1.3953 0.000168 -0.0004 1.3949
6. B(C 5,N 2) 1.3767 0.000069 0.0003 1.3770
7. B(N 6,C 4) 1.3879 0.000476 -0.0014 1.3866
8. B(C 7,N 6) 1.3663 0.000081 0.0002 1.3666
9. B(N 8,C 7) 1.3351 0.000097 0.0000 1.3351
10. B(N 8,C 5) 1.3614 0.000468 -0.0010 1.3604
11. B(C 9,N 2) 1.4577 0.000448 -0.0012 1.4565
12. B(O 10,C 1) 1.2257 -0.000264 0.0002 1.2259
13. B(O 11,C 3) 1.2327 -0.000329 0.0001 1.2329
14. B(C 12,N 6) 1.4534 0.000158 -0.0002 1.4532
15. B(C 13,N 0) 1.4615 0.000540 -0.0017 1.4598
16. B(H 14,C 7) 1.0983 -0.000009 -0.0001 1.0983
17. B(H 15,C 9) 1.1050 -0.000064 0.0002 1.1053
18. B(H 16,C 9) 1.1043 -0.000068 0.0002 1.1044
19. B(H 17,C 9) 1.1098 -0.000073 0.0001 1.1099
20. B(H 18,C 12) 1.1053 -0.000030 0.0001 1.1053
21. B(H 19,C 12) 1.1085 -0.000056 0.0001 1.1086
22. B(H 20,C 12) 1.1057 -0.000055 0.0001 1.1058
23. B(H 21,C 13) 1.1043 -0.000131 0.0004 1.1047
24. B(H 22,C 13) 1.1098 -0.000022 -0.0000 1.1098
25. B(H 23,C 13) 1.1037 -0.000052 0.0001 1.1039
26. A(C 3,N 0,C 13) 117.03 -0.000348 0.22 117.24
27. A(C 1,N 0,C 13) 115.51 0.000243 -0.06 115.45
28. A(C 1,N 0,C 3) 127.46 0.000106 -0.16 127.30
29. A(N 0,C 1,N 2) 116.57 -0.000225 0.20 116.76
30. A(N 0,C 1,O 10) 121.81 0.000142 -0.09 121.72
31. A(N 2,C 1,O 10) 121.62 0.000084 -0.09 121.53
32. A(C 1,N 2,C 9) 118.61 0.000052 0.03 118.64
33. A(C 1,N 2,C 5) 120.06 0.000148 -0.14 119.92
34. A(C 5,N 2,C 9) 121.31 -0.000199 0.07 121.38
35. A(N 0,C 3,C 4) 110.75 -0.000007 0.07 110.82
36. A(N 0,C 3,O 11) 122.34 -0.000129 0.00 122.34
37. A(C 4,C 3,O 11) 126.91 0.000136 -0.06 126.85
38. A(C 3,C 4,N 6) 131.21 0.000150 -0.06 131.15
39. A(C 3,C 4,C 5) 123.78 -0.000003 -0.00 123.78
40. A(C 5,C 4,N 6) 105.00 -0.000146 0.06 105.06
41. A(N 2,C 5,C 4) 121.37 -0.000018 0.05 121.42
42. A(C 4,C 5,N 8) 111.76 -0.000016 -0.03 111.73
43. A(N 2,C 5,N 8) 126.87 0.000034 -0.02 126.85
44. A(C 7,N 6,C 12) 128.06 0.000096 -0.06 128.00
45. A(C 4,N 6,C 12) 126.07 -0.000250 0.07 126.13
46. A(C 4,N 6,C 7) 105.83 0.000155 -0.01 105.82
47. A(N 8,C 7,H 14) 125.19 0.000436 -0.13 125.06
48. A(N 6,C 7,H 14) 121.21 -0.000372 0.18 121.40
49. A(N 6,C 7,N 8) 113.60 -0.000063 -0.05 113.55
50. A(C 5,N 8,C 7) 103.81 0.000071 0.03 103.84
51. A(H 15,C 9,H 17) 108.08 0.000009 0.03 108.12
52. A(N 2,C 9,H 17) 111.01 -0.000092 0.06 111.07
53. A(H 15,C 9,H 16) 111.34 0.000142 -0.12 111.23
54. A(N 2,C 9,H 16) 108.09 0.000113 -0.03 108.06
55. A(H 16,C 9,H 17) 109.19 0.000002 -0.01 109.17
56. A(N 2,C 9,H 15) 109.15 -0.000175 0.07 109.22
57. A(H 19,C 12,H 20) 109.43 0.000051 -0.05 109.38
58. A(H 18,C 12,H 20) 110.21 0.000117 -0.09 110.12
59. A(N 6,C 12,H 20) 108.97 -0.000065 0.05 109.03
60. A(H 18,C 12,H 19) 107.73 -0.000003 0.02 107.76
61. A(N 6,C 12,H 19) 110.77 -0.000008 0.00 110.77
62. A(N 6,C 12,H 18) 109.72 -0.000089 0.06 109.78
63. A(H 21,C 13,H 23) 112.15 0.000444 -0.31 111.84
64. A(N 0,C 13,H 23) 107.65 0.000154 -0.05 107.60
65. A(H 21,C 13,H 22) 108.04 0.000049 0.01 108.05
66. A(N 0,C 13,H 22) 110.89 0.000178 -0.09 110.80
67. A(H 22,C 13,H 23) 108.84 -0.000403 0.27 109.11
68. A(N 0,C 13,H 21) 109.29 -0.000416 0.16 109.45
69. D(N 2,C 1,N 0,C 13) -179.28 -0.000001 -0.09 -179.36
70. D(O 10,C 1,N 0,C 3) -179.12 -0.000076 0.01 -179.11
71. D(O 10,C 1,N 0,C 13) 0.32 -0.000013 0.01 0.34
72. D(N 2,C 1,N 0,C 3) 1.28 -0.000064 -0.09 1.19
73. D(C 5,N 2,C 1,O 10) 178.88 0.000034 0.08 178.96
74. D(C 5,N 2,C 1,N 0) -1.52 0.000022 0.18 -1.34
75. D(C 9,N 2,C 1,N 0) -179.88 -0.000024 -0.09 -179.97
76. D(C 9,N 2,C 1,O 10) 0.52 -0.000012 -0.19 0.34
77. D(O 11,C 3,N 0,C 13) 0.41 -0.000131 0.60 1.01
78. D(O 11,C 3,N 0,C 1) 179.85 -0.000065 0.59 180.44
79. D(C 4,C 3,N 0,C 1) -0.26 0.000064 0.01 -0.26
80. D(C 4,C 3,N 0,C 13) -179.70 -0.000003 0.01 -179.69
81. D(N 6,C 4,C 3,N 0) -179.44 -0.000078 0.40 -179.04
82. D(C 5,C 4,C 3,O 11) 179.36 0.000103 -0.63 178.72
83. D(C 5,C 4,C 3,N 0) -0.52 -0.000033 -0.01 -0.54
84. D(N 6,C 4,C 3,O 11) 0.44 0.000057 -0.22 0.22
85. D(N 8,C 5,C 4,N 6) -0.01 0.000033 -0.17 -0.18
86. D(N 8,C 5,C 4,C 3) -179.17 -0.000005 0.15 -179.02
87. D(N 2,C 5,C 4,C 3) 0.25 0.000001 0.11 0.35
88. D(N 8,C 5,N 2,C 9) -1.52 0.000066 0.02 -1.50
89. D(N 2,C 5,C 4,N 6) 179.40 0.000039 -0.21 179.19
90. D(N 8,C 5,N 2,C 1) -179.82 0.000015 -0.25 -180.07
91. D(C 4,C 5,N 2,C 9) 179.16 0.000060 0.07 179.23
92. D(C 4,C 5,N 2,C 1) 0.86 0.000008 -0.19 0.66
93. D(C 12,N 6,C 4,C 5) 177.82 -0.000018 0.09 177.91
94. D(C 12,N 6,C 4,C 3) -3.11 0.000022 -0.26 -3.37
95. D(C 7,N 6,C 4,C 5) 0.05 -0.000049 0.21 0.27
96. D(C 7,N 6,C 4,C 3) 179.12 -0.000009 -0.14 178.98
97. D(H 14,C 7,N 6,C 4) -179.92 0.000033 -0.16 -180.08
98. D(N 8,C 7,N 6,C 12) -177.79 0.000031 -0.08 -177.86
99. D(N 8,C 7,N 6,C 4) -0.08 0.000053 -0.20 -0.27
100. D(H 14,C 7,N 6,C 12) 2.37 0.000012 -0.04 2.33
101. D(C 5,N 8,C 7,H 14) 179.90 -0.000013 0.06 179.96
102. D(C 5,N 8,C 7,N 6) 0.07 -0.000032 0.09 0.16
103. D(C 7,N 8,C 5,C 4) -0.03 -0.000002 0.05 0.02
104. D(C 7,N 8,C 5,N 2) -179.40 -0.000008 0.10 -179.31
105. D(H 17,C 9,N 2,C 1) 78.44 0.000029 -0.64 77.80
106. D(H 16,C 9,N 2,C 5) 19.83 -0.000005 -0.91 18.92
107. D(H 16,C 9,N 2,C 1) -161.84 0.000047 -0.64 -162.48
108. D(H 15,C 9,N 2,C 5) 141.08 0.000132 -1.03 140.04
109. D(H 15,C 9,N 2,C 1) -40.59 0.000184 -0.76 -41.35
110. D(H 20,C 12,N 6,C 4) 166.83 -0.000002 0.08 166.91
111. D(H 19,C 12,N 6,C 7) 104.54 0.000051 -0.10 104.44
112. D(H 19,C 12,N 6,C 4) -72.74 0.000014 0.05 -72.69
113. D(H 18,C 12,N 6,C 7) -136.64 -0.000015 -0.03 -136.67
114. D(H 18,C 12,N 6,C 4) 46.08 -0.000051 0.11 46.20
115. D(H 23,C 13,N 0,C 1) 162.02 0.000028 2.12 164.14
116. D(H 22,C 13,N 0,C 3) 100.49 -0.000207 2.37 102.86
117. D(H 22,C 13,N 0,C 1) -79.01 -0.000265 2.36 -76.65
118. D(H 21,C 13,N 0,C 3) -140.52 -0.000300 2.43 -138.08
119. D(H 21,C 13,N 0,C 1) 39.98 -0.000358 2.43 42.41
----------------------------------------------------------------------------
Geometry step timings:
Preparation and reading OPT file: 0.000 s ( 0.777 %)
Internal coordinates : 0.000 s ( 0.866 %)
B/P matrices and projection : 0.002 s (36.551 %)
Hessian update/contruction : 0.000 s ( 9.277 %)
Making the step : 0.001 s (29.050 %)
Converting the step to Cartesian: 0.000 s ( 3.307 %)
Storing new data : 0.000 s ( 0.999 %)
Checking convergence : 0.000 s ( 1.398 %)
Final printing : 0.001 s (17.776 %)
Total time : 0.005 s
Time for energy+gradient : 31.221 s
Time for complete geometry iter : 31.255 s
*************************************************************
* GEOMETRY OPTIMIZATION CYCLE 8 *
*************************************************************
---------------------------------
CARTESIAN COORDINATES (ANGSTROEM)
---------------------------------
N 1.535573 0.654677 -0.093358
C 1.704640 -0.748370 -0.166981
N 0.541959 -1.527919 -0.104940
C 0.312448 1.370587 0.061082
C -0.803769 0.466098 0.133472
C -0.684442 -0.921137 0.049515
N -2.163725 0.703494 0.263010
C -2.759112 -0.526531 0.254932
N -1.895464 -1.536319 0.124987
C 0.668009 -2.977236 -0.176185
O 2.813035 -1.258662 -0.285064
O 0.270357 2.601909 0.106660
C -2.794911 2.001851 0.429234
C 2.763622 1.439644 -0.175232
H -3.848182 -0.635620 0.345488
H 1.421368 -3.239712 -0.941167
H -0.322296 -3.394897 -0.430395
H 1.002086 -3.396890 0.795515
H -2.370730 2.719571 -0.296516
H -2.610666 2.401235 1.446833
H -3.883792 1.896583 0.268054
H 3.417738 1.018666 -0.959679
H 3.316224 1.408401 0.786655
H 2.478630 2.483278 -0.394618
----------------------------
CARTESIAN COORDINATES (A.U.)
----------------------------
NO LB ZA FRAG MASS X Y Z
0 N 7.0000 0 14.007 2.901813 1.237160 -0.176420
1 C 6.0000 0 12.011 3.221303 -1.414215 -0.315548
2 N 7.0000 0 14.007 1.024155 -2.887349 -0.198308
3 C 6.0000 0 12.011 0.590441 2.590034 0.115428
4 C 6.0000 0 12.011 -1.518904 0.880797 0.252226
5 C 6.0000 0 12.011 -1.293408 -1.740696 0.093570
6 N 7.0000 0 14.007 -4.088848 1.329412 0.497016
7 C 6.0000 0 12.011 -5.213965 -0.994999 0.481751
8 N 7.0000 0 14.007 -3.581907 -2.903222 0.236192
9 C 6.0000 0 12.011 1.262353 -5.626161 -0.332941
10 O 8.0000 0 15.999 5.315866 -2.378527 -0.538693
11 O 8.0000 0 15.999 0.510901 4.916895 0.201557
12 C 6.0000 0 12.011 -5.281617 3.782951 0.811135
13 C 6.0000 0 12.011 5.222488 2.720532 -0.331141
14 H 1.0000 0 1.008 -7.272010 -1.201148 0.652878
15 H 1.0000 0 1.008 2.685996 -6.122168 -1.778548
16 H 1.0000 0 1.008 -0.609051 -6.415425 -0.813328
17 H 1.0000 0 1.008 1.893667 -6.419191 1.503305
18 H 1.0000 0 1.008 -4.480031 5.139245 -0.560334
19 H 1.0000 0 1.008 -4.933444 4.537676 2.734118
20 H 1.0000 0 1.008 -7.339304 3.584022 0.506548
21 H 1.0000 0 1.008 6.458589 1.924999 -1.813531
22 H 1.0000 0 1.008 6.266755 2.661492 1.486562
23 H 1.0000 0 1.008 4.683933 4.692715 -0.745720
--------------------------------
INTERNAL COORDINATES (ANGSTROEM)
--------------------------------
N 0 0 0 0.000000000000 0.00000000 0.00000000
C 1 0 0 1.415112907621 0.00000000 0.00000000
N 2 1 0 1.401203750856 116.75398168 0.00000000
C 1 2 3 1.425628032359 127.30284155 1.19430694
C 4 1 2 1.438499673384 110.82030519 359.74151564
C 3 2 1 1.376990316760 119.92310900 358.65493905
N 5 4 1 1.386584806180 131.15562128 180.96009246
C 7 5 4 1.366569563976 105.82246699 178.97537247
N 8 7 5 1.335082553361 113.54792068 359.72243759
C 3 2 1 1.456531281008 118.66006157 180.03684971
O 2 1 3 1.225920715805 121.71760008 179.69691642
O 4 1 2 1.232883745504 122.33243989 180.44325800
C 7 5 4 1.453188806164 126.13276290 356.62382015
C 1 2 3 1.459787372876 115.44965920 180.63667904
H 8 7 5 1.098259930735 121.39605928 179.91772733
H 10 3 2 1.105278951591 109.21650137 318.64464323
H 10 3 2 1.104430299749 108.05657037 197.51905424
H 10 3 2 1.109917572444 111.06623767 77.80019018
H 13 7 5 1.105334733832 109.77653944 46.19694861
H 13 7 5 1.108584979912 110.77441547 287.31245500
H 13 7 5 1.105767928648 109.02512784 166.90560498
H 14 1 2 1.104738931944 109.45228618 42.41322520
H 14 1 2 1.109761953333 110.80243976 283.35146080
H 14 1 2 1.103867084158 107.59833258 164.14423476
---------------------------
INTERNAL COORDINATES (A.U.)
---------------------------
N 0 0 0 0.000000000000 0.00000000 0.00000000
C 1 0 0 2.674175843981 0.00000000 0.00000000
N 2 1 0 2.647891346942 116.75398168 0.00000000
C 1 2 3 2.694046549999 127.30284155 1.19430694
C 4 1 2 2.718370426432 110.82030519 359.74151564
C 3 2 1 2.602134587738 119.92310900 358.65493905
N 5 4 1 2.620265545136 131.15562128 180.96009246
C 7 5 4 2.582442218867 105.82246699 178.97537247
N 8 7 5 2.522940392029 113.54792068 359.72243759
C 3 2 1 2.752445226595 118.66006157 180.03684971
O 2 1 3 2.316654414772 121.71760008 179.69691642
O 4 1 2 2.329812633966 122.33243989 180.44325800
C 7 5 4 2.746128864529 126.13276290 356.62382015
C 1 2 3 2.758598348492 115.44965920 180.63667904
H 8 7 5 2.075410492948 121.39605928 179.91772733
H 10 3 2 2.088674520095 109.21650137 318.64464323
H 10 3 2 2.087070800530 108.05657037 197.51905424
H 10 3 2 2.097440243146 111.06623767 77.80019018
H 13 7 5 2.088779933252 109.77653944 46.19694861
H 13 7 5 2.094922008212 110.77441547 287.31245500
H 13 7 5 2.089598552817 109.02512784 166.90560498
H 14 1 2 2.087654030855 109.45228618 42.41322520
H 14 1 2 2.097146165646 110.80243976 283.35146080
H 14 1 2 2.086006477309 107.59833258 164.14423476
------------------------------------------------------------------------------
___
/ \ - 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 ... 246
Number of shells ... 114
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 ... 796
# of shells in Aux-J ... 260
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 = 114
=> 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 ... 6555
Shell pairs after pre-screening ... 5619
Total number of primitive shell pairs ... 24083
Primitive shell pairs kept ... 14125
la=0 lb=0: 1684 shell pairs
la=1 lb=0: 2035 shell pairs
la=1 lb=1: 646 shell pairs
la=2 lb=0: 717 shell pairs
la=2 lb=1: 448 shell pairs
la=2 lb=2: 89 shell pairs
Checking whether 4 symmetric matrices of dimension 246 fit in memory
:Max Core in MB = 4096.00
MB in use = 11.00
MB left = 4085.00
MB needed = 0.93
Data fit in memory = YES
Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.0 sec)
Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 924.384274123422 Eh
Diagonalization of the overlap matrix:
Smallest eigenvalue ... 6.114e-04
Time for diagonalization ... 0.006 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 ... 116125
Total number of batches ... 1825
Average number of points per batch ... 63
Average number of grid points per atom ... 4839
Grids setup in 1.2 sec
Initializing property integral containers ... done ( 0.0 sec)
SHARK setup successfully completed in 1.3 seconds
Maximum memory used throughout the entire STARTUP-calculation: 49.8 MB
Occupation numbers will be reassigned to an Aufbau configuration
**** ENERGY FILE WAS UPDATED (orca.en.tmp) ****
Finished Guess after 0.1 sec
Maximum memory used throughout the entire GUESS-calculation: 18.0 MB
----------------------------------------D-I-I-S--------------------------------------------
Iteration Energy (Eh) Delta-E RMSDP MaxDP DIISErr Damp Time(sec)
-------------------------------------------------------------------------------------------
*** Starting incremental Fock matrix formation ***
1 -679.1132239872753189 0.00e+00 6.49e-05 2.95e-03 9.90e-03 0.700 1.9
2 -679.1133496430501282 -1.26e-04 6.18e-05 2.71e-03 7.66e-03 0.700 1.5
***Turning on AO-DIIS***
3 -679.1134458971808954 -9.63e-05 4.85e-05 2.05e-03 5.56e-03 0.700 1.5
4 -679.1135139580948135 -6.81e-05 1.20e-04 4.93e-03 3.95e-03 0.000 1.4
*** Initializing SOSCF ***
---------------------------------------S-O-S-C-F--------------------------------------
Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec)
--------------------------------------------------------------------------------------
5 -679.1136734503655816 -1.59e-04 8.05e-06 3.41e-04 2.36e-04 1.5
*** Restarting incremental Fock matrix formation ***
6 -679.1136733540703290 9.63e-08 2.00e-05 9.83e-04 9.50e-05 2.0
7 -679.1136708116049476 2.54e-06 1.59e-05 7.36e-04 3.28e-04 1.4
8 -679.1136736304403030 -2.82e-06 3.91e-06 1.53e-04 1.77e-05 1.4
9 -679.1136735685676058 6.19e-08 2.92e-06 1.20e-04 5.34e-05 1.4
10 -679.1136736433069245 -7.47e-08 1.03e-06 4.24e-05 6.37e-06 1.3
11 -679.1136736368497395 6.46e-09 6.93e-07 2.97e-05 1.20e-05 1.3
**** Energy Check signals convergence ****
*****************************************************
* SUCCESS *
* SCF CONVERGED AFTER 11 CYCLES *
*****************************************************
**** ENERGY FILE WAS UPDATED (orca.en.tmp) ****
----------------
TOTAL SCF ENERGY
----------------
Total Energy : -679.11367364283262 Eh -18479.62255 eV
Components:
Nuclear Repulsion : 924.38427412342173 Eh 25153.77489 eV
Electronic Energy : -1603.49794776625436 Eh -43633.39744 eV
One Electron Energy: -2758.54252543987695 Eh -75063.75828 eV
Two Electron Energy: 1155.04457767362260 Eh 31430.36085 eV
Virial components:
Potential Energy : -1351.64376187958646 Eh -36780.09662 eV
Kinetic Energy : 672.53008823675384 Eh 18300.47408 eV
Virial Ratio : 2.00978928009502
DFT components:
N(Alpha) : 51.000018466842 electrons
N(Beta) : 51.000018466842 electrons
N(Total) : 102.000036933683 electrons
E(X) : -87.622918767363 Eh
E(C) : -3.472371892084 Eh
E(XC) : -91.095290659448 Eh
---------------
SCF CONVERGENCE
---------------
Last Energy change ... -6.4572e-09 Tolerance : 1.0000e-08
Last MAX-Density change ... 2.9736e-05 Tolerance : 1.0000e-07
Last RMS-Density change ... 6.9317e-07 Tolerance : 5.0000e-09
Last DIIS Error ... 2.3579e-04 Tolerance : 5.0000e-07
Last Orbital Gradient ... 1.1973e-05 Tolerance : 1.0000e-05
Last Orbital Rotation ... 2.2054e-05 Tolerance : 1.0000e-05
Total SCF time: 0 days 0 hours 0 min 17 sec
Finished LeanSCF after 18.0 sec
Maximum memory used throughout the entire LEANSCF-calculation: 28.2 MB
-------------------------------------------------------------------------------
DFT DISPERSION CORRECTION
DFTD4 V3.4.0
-------------------------------------------------------------------------------
------------------------- ----------------
Dispersion correction -0.029378944
------------------------- ----------------
------------------------- --------------------
FINAL SINGLE POINT ENERGY -679.143052586775
------------------------- --------------------
------------------------------------------------------------------------------
ORCA SCF GRADIENT CALCULATION
------------------------------------------------------------------------------
Nuc. rep. gradient (SHARK) ... done ( 0.0 sec)
HCore & Overlap gradient (SHARK) ... done ( 0.5 sec)
Split-RIJ-J gradient (SHARK) ... done ( 2.5 sec)
XC gradient ... done ( 8.8 sec)
Dispersion correction ... done ( 0.0 sec)
-------------------
DISPERSION GRADIENT
-------------------
1 N : 0.000362220 0.000234106 -0.000024127
2 C : 0.000365459 -0.000154683 -0.000042589
3 N : 0.000148671 -0.000425107 -0.000036333
4 C : 0.000165219 0.000405580 -0.000000757
5 C : -0.000388921 0.000004149 0.000035516
6 C : -0.000606795 -0.000097578 0.000049355
7 N : -0.000351754 -0.000002811 0.000031990
8 C : 0.000016804 -0.000112680 -0.000006979
9 N : -0.000411594 -0.000312073 0.000016868
10 C : 0.000108993 -0.000557675 -0.000036461
11 O : 0.000440684 -0.000201034 -0.000056566
12 O : 0.000133485 0.000528955 -0.000002259
13 C : -0.000410224 0.000382075 0.000068429
14 C : 0.000437064 0.000284939 -0.000029271
15 H : -0.000094740 -0.000055999 0.000004692
16 H : 0.000031069 -0.000103078 -0.000024291
17 H : 0.000015120 -0.000128485 -0.000018187
18 H : 0.000030781 -0.000126451 0.000027177
19 H : -0.000088095 0.000098974 -0.000007056
20 H : -0.000093886 0.000093419 0.000052483
21 H : -0.000079516 0.000077164 0.000006385
22 H : 0.000096531 0.000039494 -0.000025865
23 H : 0.000106149 0.000056327 0.000027294
24 H : 0.000067276 0.000072472 -0.000009449
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 ... 0.0018102314
RMS gradient ... 0.0002133378
MAX gradient ... 0.0006067950
------------------
CARTESIAN GRADIENT
------------------
1 N : 0.001056099 0.000486264 -0.000096498
2 C : -0.000271609 0.000334118 -0.000642966
3 N : 0.000363337 -0.000829715 0.000256562
4 C : -0.000236848 -0.000175894 0.001214257
5 C : -0.000771747 -0.000010275 -0.000061649
6 C : -0.000157195 0.000341983 -0.000112849
7 N : 0.000702687 -0.000091034 -0.000255246
8 C : -0.000282524 -0.000320401 0.000191451
9 N : 0.000395903 0.000300467 0.000006340
10 C : -0.000227889 0.000007846 -0.000146733
11 O : -0.000277275 -0.000075454 0.000073754
12 O : 0.000141163 -0.000283375 -0.000445847
13 C : 0.000005519 -0.000001229 -0.000098478
14 C : -0.000217885 0.000004731 -0.000551684
15 H : 0.000026693 0.000077573 0.000014599
16 H : 0.000086885 0.000120011 0.000019721
17 H : 0.000021726 -0.000056360 0.000008669
18 H : -0.000111691 -0.000029416 0.000057355
19 H : -0.000037293 0.000036329 -0.000000792
20 H : 0.000013778 -0.000020062 0.000020295
21 H : -0.000020279 0.000087309 0.000005771
22 H : -0.000139068 -0.000336659 0.000176767
23 H : -0.000205406 0.000343504 0.000246883
24 H : 0.000142921 0.000089741 0.000120318
Difference to translation invariance:
: -0.0000000000 -0.0000000000 -0.0000000000
Difference to rotation invariance:
: -0.0002131026 0.0001210631 -0.0004201120
Norm of the Cartesian gradient ... 0.0027397999
RMS gradient ... 0.0003228885
MAX gradient ... 0.0012142567
-------
TIMINGS
-------
Total SCF gradient time .... 11.800 sec
Densities .... 0.001 sec ( 0.0%)
One electron gradient .... 0.456 sec ( 3.9%)
RI-J Coulomb gradient .... 2.518 sec ( 21.3%)
XC gradient .... 8.800 sec ( 74.6%)
Maximum memory used throughout the entire SCFGRAD-calculation: 37.7 MB
------------------------------------------------------------------------------
ORCA GEOMETRY RELAXATION STEP
------------------------------------------------------------------------------
Reading the OPT-File .... done
Getting information on internals .... done
Copying old internal coords+grads .... done
Making the new internal coordinates .... (2022 redundants) done
Validating the new internal coordinates .... (2022 redundants) done
Calculating the B-matrix .... done
Calculating the G,G- and P matrices .... done
Transforming gradient to internals .... done
Projecting the internal gradient .... done
Number of atoms .... 24
Number of internal coordinates .... 119
Current Energy .... -679.143052587 Eh
Current gradient norm .... 0.002739800 Eh/bohr
Maximum allowed component of the step .... 0.300
Current trust radius .... 0.700
Updating the Hessian (BFGS) .... done
Forming the augmented Hessian .... done
Diagonalizing the augmented Hessian .... done
Last element of RFO vector .... 0.973820544
Lowest eigenvalues of augmented Hessian:
-0.000120701 0.001928588 0.007090665 0.014060443 0.015755083
Length of the computed step .... 0.233429216
The final length of the internal step .... 0.233429216
Converting the step to Cartesian space:
Initial RMS(Int)= 0.0213984211
Transforming coordinates:
Iter 0: RMS(Cart)= 0.0408225858 RMS(Int)= 0.8143405377
Iter 5: RMS(Cart)= 0.0000001296 RMS(Int)= 0.0000000955
done
Storing new coordinates .... done
The predicted energy change is .... -0.000063639
Previously predicted energy change .... -0.000038383
Actually observed energy change .... -0.000057641
Ratio of predicted to observed change .... 1.501723066
New trust radius .... 0.466666667
.--------------------.
----------------------|Geometry convergence|-------------------------
Item value Tolerance Converged
---------------------------------------------------------------------
Energy change -0.0000576408 0.0000050000 NO
RMS gradient 0.0001618065 0.0001000000 NO
MAX gradient 0.0005325162 0.0003000000 NO
RMS step 0.0213984211 0.0020000000 NO
MAX step 0.1010842249 0.0040000000 NO
-------------------------------------------------------------------------
........................................................
Max(Bonds) 0.0022 Max(Angles) 0.56
Max(Dihed) 5.79 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,N 0) 1.4151 0.000212 -0.0009 1.4142
2. B(N 2,C 1) 1.4012 0.000182 -0.0005 1.4007
3. B(C 3,N 0) 1.4256 0.000055 0.0000 1.4256
4. B(C 4,C 3) 1.4385 0.000011 -0.0003 1.4382
5. B(C 5,C 4) 1.3949 -0.000176 -0.0003 1.3946
6. B(C 5,N 2) 1.3770 0.000137 0.0003 1.3773
7. B(N 6,C 4) 1.3866 -0.000533 -0.0015 1.3851
8. B(C 7,N 6) 1.3666 0.000132 0.0003 1.3668
9. B(N 8,C 7) 1.3351 -0.000052 0.0000 1.3351
10. B(N 8,C 5) 1.3604 -0.000308 -0.0011 1.3593
11. B(C 9,N 2) 1.4565 -0.000061 -0.0016 1.4549
12. B(O 10,C 1) 1.2259 -0.000226 0.0004 1.2263
13. B(O 11,C 3) 1.2329 -0.000304 0.0004 1.2333
14. B(C 12,N 6) 1.4532 0.000093 -0.0004 1.4528
15. B(C 13,N 0) 1.4598 -0.000296 -0.0022 1.4576
16. B(H 14,C 7) 1.0983 -0.000033 -0.0001 1.0982
17. B(H 15,C 9) 1.1053 0.000021 0.0004 1.1057
18. B(H 16,C 9) 1.1044 -0.000003 0.0002 1.1047
19. B(H 17,C 9) 1.1099 0.000026 0.0001 1.1100
20. B(H 18,C 12) 1.1053 0.000007 0.0001 1.1054
21. B(H 19,C 12) 1.1086 0.000013 0.0002 1.1088
22. B(H 20,C 12) 1.1058 0.000013 0.0002 1.1059
23. B(H 21,C 13) 1.1047 -0.000084 0.0009 1.1056
24. B(H 22,C 13) 1.1098 0.000104 -0.0003 1.1095
25. B(H 23,C 13) 1.1039 0.000027 0.0002 1.1040
26. A(C 3,N 0,C 13) 117.25 0.000053 0.38 117.63
27. A(C 1,N 0,C 13) 115.45 0.000384 -0.19 115.26
28. A(C 1,N 0,C 3) 127.30 -0.000436 -0.20 127.10
29. A(N 0,C 1,N 2) 116.75 0.000321 0.22 116.98
30. A(N 0,C 1,O 10) 121.72 0.000049 -0.17 121.54
31. A(N 2,C 1,O 10) 121.53 -0.000370 -0.10 121.42
32. A(C 1,N 2,C 9) 118.66 0.000291 -0.01 118.65
33. A(C 1,N 2,C 5) 119.92 -0.000281 -0.21 119.71
34. A(C 5,N 2,C 9) 121.40 -0.000008 0.13 121.53
35. A(N 0,C 3,C 4) 110.82 0.000300 0.04 110.87
36. A(N 0,C 3,O 11) 122.33 -0.000351 0.07 122.40
37. A(C 4,C 3,O 11) 126.84 0.000047 -0.12 126.72
38. A(C 3,C 4,N 6) 131.16 -0.000017 -0.09 131.07
39. A(C 3,C 4,C 5) 123.77 -0.000096 0.01 123.78
40. A(C 5,C 4,N 6) 105.06 0.000113 0.07 105.13
41. A(N 2,C 5,C 4) 121.41 0.000193 0.04 121.45
42. A(C 4,C 5,N 8) 111.73 -0.000037 -0.04 111.69
43. A(N 2,C 5,N 8) 126.85 -0.000155 0.00 126.86
44. A(C 7,N 6,C 12) 128.00 0.000026 -0.10 127.90
45. A(C 4,N 6,C 12) 126.13 -0.000078 0.11 126.25
46. A(C 4,N 6,C 7) 105.82 0.000050 -0.02 105.80
47. A(N 8,C 7,H 14) 125.06 0.000185 -0.22 124.83
48. A(N 6,C 7,H 14) 121.40 0.000037 0.27 121.67
49. A(N 6,C 7,N 8) 113.55 -0.000222 -0.05 113.50
50. A(C 5,N 8,C 7) 103.84 0.000095 0.03 103.88
51. A(H 15,C 9,H 17) 108.12 0.000078 0.02 108.14
52. A(N 2,C 9,H 17) 111.07 0.000018 0.08 111.15
53. A(H 15,C 9,H 16) 111.23 0.000062 -0.20 111.03
54. A(N 2,C 9,H 16) 108.06 0.000119 -0.08 107.98
55. A(H 16,C 9,H 17) 109.17 -0.000079 -0.00 109.17
56. A(N 2,C 9,H 15) 109.22 -0.000199 0.17 109.39
57. A(H 19,C 12,H 20) 109.38 -0.000026 -0.07 109.30
58. A(H 18,C 12,H 20) 110.12 -0.000080 -0.12 110.00
59. A(N 6,C 12,H 20) 109.03 0.000124 0.06 109.08
60. A(H 18,C 12,H 19) 107.76 -0.000003 0.04 107.79
61. A(N 6,C 12,H 19) 110.77 -0.000078 0.02 110.79
62. A(N 6,C 12,H 18) 109.78 0.000060 0.08 109.85
63. A(H 21,C 13,H 23) 111.84 0.000192 -0.56 111.28
64. A(N 0,C 13,H 23) 107.60 0.000307 -0.18 107.42
65. A(H 21,C 13,H 22) 108.05 0.000235 -0.06 107.99
66. A(N 0,C 13,H 22) 110.80 -0.000089 -0.14 110.66
67. A(H 22,C 13,H 23) 109.11 -0.000248 0.56 109.67
68. A(N 0,C 13,H 21) 109.45 -0.000402 0.38 109.84
69. D(N 2,C 1,N 0,C 13) -179.36 0.000018 -0.02 -179.38
70. D(O 10,C 1,N 0,C 3) -179.11 0.000032 -0.63 -179.74
71. D(O 10,C 1,N 0,C 13) 0.33 0.000059 -0.47 -0.13
72. D(N 2,C 1,N 0,C 3) 1.19 -0.000009 -0.18 1.01
73. D(C 5,N 2,C 1,O 10) 178.96 0.000040 0.66 179.62
74. D(C 5,N 2,C 1,N 0) -1.35 0.000082 0.21 -1.13
75. D(C 9,N 2,C 1,N 0) -179.96 -0.000011 -0.38 -180.34
76. D(C 9,N 2,C 1,O 10) 0.34 -0.000053 0.07 0.41
77. D(O 11,C 3,N 0,C 13) 1.01 0.000194 0.52 1.53
78. D(O 11,C 3,N 0,C 1) -179.56 0.000223 0.68 -178.88
79. D(C 4,C 3,N 0,C 1) -0.26 -0.000089 0.22 -0.04
80. D(C 4,C 3,N 0,C 13) -179.69 -0.000118 0.06 -179.63
81. D(N 6,C 4,C 3,N 0) -179.04 0.000155 0.45 -178.59
82. D(C 5,C 4,C 3,O 11) 178.72 -0.000203 -0.78 177.95
83. D(C 5,C 4,C 3,N 0) -0.54 0.000129 -0.30 -0.83
84. D(N 6,C 4,C 3,O 11) 0.22 -0.000178 -0.03 0.19
85. D(N 8,C 5,C 4,N 6) -0.18 -0.000093 -0.19 -0.37
86. D(N 8,C 5,C 4,C 3) -179.02 -0.000072 0.40 -178.62
87. D(N 2,C 5,C 4,C 3) 0.35 -0.000070 0.37 0.72
88. D(N 8,C 5,N 2,C 9) -1.49 0.000053 0.25 -1.24
89. D(N 2,C 5,C 4,N 6) 179.19 -0.000091 -0.21 178.97
90. D(N 8,C 5,N 2,C 1) 179.93 -0.000046 -0.35 179.58
91. D(C 4,C 5,N 2,C 9) 179.24 0.000049 0.28 179.52
92. D(C 4,C 5,N 2,C 1) 0.66 -0.000050 -0.32 0.34
93. D(C 12,N 6,C 4,C 5) 177.91 0.000062 0.04 177.95
94. D(C 12,N 6,C 4,C 3) -3.38 0.000038 -0.61 -3.98
95. D(C 7,N 6,C 4,C 5) 0.26 0.000108 0.11 0.37
96. D(C 7,N 6,C 4,C 3) 178.98 0.000084 -0.54 178.44
97. D(H 14,C 7,N 6,C 4) 179.92 -0.000043 -0.18 179.74
98. D(N 8,C 7,N 6,C 12) -177.87 -0.000043 0.06 -177.81
99. D(N 8,C 7,N 6,C 4) -0.28 -0.000094 -0.01 -0.29
100. D(H 14,C 7,N 6,C 12) 2.33 0.000008 -0.11 2.22
101. D(C 5,N 8,C 7,H 14) 179.96 -0.000017 0.06 180.01
102. D(C 5,N 8,C 7,N 6) 0.16 0.000036 -0.11 0.06
103. D(C 7,N 8,C 5,C 4) 0.02 0.000037 0.19 0.21
104. D(C 7,N 8,C 5,N 2) -179.31 0.000031 0.22 -179.09
105. D(H 17,C 9,N 2,C 1) 77.80 0.000111 -1.55 76.25
106. D(H 16,C 9,N 2,C 5) 18.92 0.000010 -2.15 16.77
107. D(H 16,C 9,N 2,C 1) -162.48 0.000100 -1.56 -164.04
108. D(H 15,C 9,N 2,C 5) 140.05 0.000040 -2.34 137.71
109. D(H 15,C 9,N 2,C 1) -41.36 0.000130 -1.74 -43.09
110. D(H 20,C 12,N 6,C 4) 166.91 0.000030 0.08 166.98
111. D(H 19,C 12,N 6,C 7) 104.44 -0.000028 -0.06 104.38
112. D(H 19,C 12,N 6,C 4) -72.69 0.000029 0.03 -72.65
113. D(H 18,C 12,N 6,C 7) -136.67 -0.000042 0.05 -136.63
114. D(H 18,C 12,N 6,C 4) 46.20 0.000015 0.14 46.33
115. D(H 23,C 13,N 0,C 1) 164.14 -0.000101 5.08 169.22
116. D(H 22,C 13,N 0,C 3) 102.85 -0.000244 5.71 108.56
117. D(H 22,C 13,N 0,C 1) -76.65 -0.000265 5.56 -71.09
118. D(H 21,C 13,N 0,C 3) -138.09 -0.000263 5.79 -132.29
119. D(H 21,C 13,N 0,C 1) 42.41 -0.000284 5.65 48.06
----------------------------------------------------------------------------
Geometry step timings:
Preparation and reading OPT file: 0.000 s ( 0.723 %)
Internal coordinates : 0.000 s ( 0.876 %)
B/P matrices and projection : 0.002 s (35.494 %)
Hessian update/contruction : 0.000 s ( 8.999 %)
Making the step : 0.001 s (30.655 %)
Converting the step to Cartesian: 0.000 s ( 3.700 %)
Storing new data : 0.000 s ( 1.007 %)
Checking convergence : 0.000 s ( 1.445 %)
Final printing : 0.001 s (17.101 %)
Total time : 0.005 s
Time for energy+gradient : 31.418 s
Time for complete geometry iter : 31.452 s
*************************************************************
* GEOMETRY OPTIMIZATION CYCLE 9 *
*************************************************************
---------------------------------
CARTESIAN COORDINATES (ANGSTROEM)
---------------------------------
N 1.535491 0.657097 -0.087174
C 1.702518 -0.745512 -0.156939
N 0.542659 -1.528200 -0.092169
C 0.310753 1.371293 0.062801
C -0.804254 0.466198 0.139591
C -0.684313 -0.920723 0.057302
N -2.163380 0.704991 0.258841
C -2.759608 -0.524894 0.249734
N -1.894881 -1.534835 0.128304
C 0.671676 -2.975382 -0.168045
O 2.811198 -1.254284 -0.282695
O 0.263880 2.603277 0.093594
C -2.796747 2.002635 0.418771
C 2.765293 1.434869 -0.172126
H -3.848526 -0.638347 0.335449
H 1.398955 -3.238141 -0.958312
H -0.325363 -3.395297 -0.391346
H 1.037559 -3.395689 0.791955
H -2.370401 2.720322 -0.305850
H -2.620081 2.403997 1.437122
H -3.884780 1.897028 0.251157
H 3.377347 1.077508 -1.020730
H 3.364823 1.321706 0.754515
H 2.478781 2.493083 -0.302448
----------------------------
CARTESIAN COORDINATES (A.U.)
----------------------------
NO LB ZA FRAG MASS X Y Z
0 N 7.0000 0 14.007 2.901657 1.241734 -0.164736
1 C 6.0000 0 12.011 3.217293 -1.408814 -0.296572
2 N 7.0000 0 14.007 1.025476 -2.887879 -0.174175
3 C 6.0000 0 12.011 0.587238 2.591368 0.118677
4 C 6.0000 0 12.011 -1.519820 0.880987 0.263788
5 C 6.0000 0 12.011 -1.293165 -1.739914 0.108285
6 N 7.0000 0 14.007 -4.088196 1.332239 0.489138
7 C 6.0000 0 12.011 -5.214903 -0.991906 0.471929
8 N 7.0000 0 14.007 -3.580806 -2.900418 0.242459
9 C 6.0000 0 12.011 1.269285 -5.622657 -0.317558
10 O 8.0000 0 15.999 5.312395 -2.370254 -0.534216
11 O 8.0000 0 15.999 0.498662 4.919481 0.176867
12 C 6.0000 0 12.011 -5.285086 3.784432 0.791362
13 C 6.0000 0 12.011 5.225646 2.711510 -0.325270
14 H 1.0000 0 1.008 -7.272660 -1.206302 0.633906
15 H 1.0000 0 1.008 2.643641 -6.119200 -1.810947
16 H 1.0000 0 1.008 -0.614847 -6.416182 -0.739536
17 H 1.0000 0 1.008 1.960702 -6.416923 1.496578
18 H 1.0000 0 1.008 -4.479409 5.140663 -0.577973
19 H 1.0000 0 1.008 -4.951236 4.542896 2.715766
20 H 1.0000 0 1.008 -7.341171 3.584864 0.474617
21 H 1.0000 0 1.008 6.382261 2.036195 -1.928900
22 H 1.0000 0 1.008 6.358595 2.497662 1.425827
23 H 1.0000 0 1.008 4.684218 4.711244 -0.571545
--------------------------------
INTERNAL COORDINATES (ANGSTROEM)
--------------------------------
N 0 0 0 0.000000000000 0.00000000 0.00000000
C 1 0 0 1.414241627701 0.00000000 0.00000000
N 2 1 0 1.400738760288 117.00681880 0.00000000
C 1 2 3 1.425675359548 127.11951692 1.01057710
C 4 1 2 1.438170466336 110.87759178 359.95809607
C 3 2 1 1.377254232832 119.75152315 358.86896936
N 5 4 1 1.385086797098 131.06097752 181.41342864
C 7 5 4 1.366816322202 105.80332285 178.44103331
N 8 7 5 1.335094908317 113.49978536 359.71694612
C 3 2 1 1.454902064595 118.68296944 179.66570804
O 2 1 3 1.226309546710 121.55401506 179.25129465
O 4 1 2 1.233260155475 122.39215074 181.11929207
C 7 5 4 1.452794799146 126.24660756 356.01706021
C 1 2 3 1.457586694371 115.25776696 180.61447507
H 8 7 5 1.098162409868 121.66731021 179.74373504
H 10 3 2 1.105666410841 109.38971143 316.90310980
H 10 3 2 1.104662808419 107.97588022 195.96137636
H 10 3 2 1.110012309545 111.14739598 76.24660647
H 13 7 5 1.105405413784 109.85276317 46.33185926
H 13 7 5 1.108756240677 110.79204039 287.34323640
H 13 7 5 1.105921864895 109.08279255 166.98060975
H 14 1 2 1.105643155876 109.83589355 48.06052866
H 14 1 2 1.109461631948 110.66032760 288.91554291
H 14 1 2 1.104033068034 107.42027858 169.22374452
---------------------------
INTERNAL COORDINATES (A.U.)
---------------------------
N 0 0 0 0.000000000000 0.00000000 0.00000000
C 1 0 0 2.672529363545 0.00000000 0.00000000
N 2 1 0 2.647012642113 117.00681880 0.00000000
C 1 2 3 2.694135985425 127.11951692 1.01057710
C 4 1 2 2.717748315269 110.87759178 359.95809607
C 3 2 1 2.602633316837 119.75152315 358.86896936
N 5 4 1 2.617434718225 131.06097752 181.41342864
C 7 5 4 2.582908524336 105.80332285 178.44103331
N 8 7 5 2.522963739513 113.49978536 359.71694612
C 3 2 1 2.749366453761 118.68296944 179.66570804
O 2 1 3 2.317389198694 121.55401506 179.25129465
O 4 1 2 2.330523945725 122.39215074 181.11929207
C 7 5 4 2.745384299172 126.24660756 356.01706021
C 1 2 3 2.754439668809 115.25776696 180.61447507
H 8 7 5 2.075226205218 121.66731021 179.74373504
H 10 3 2 2.089406711966 109.38971143 316.90310980
H 10 3 2 2.087510178239 107.97588022 195.96137636
H 10 3 2 2.097619270321 111.14739598 76.24660647
H 13 7 5 2.088913499005 109.85276317 46.33185926
H 13 7 5 2.095245644155 110.79204039 287.34323640
H 13 7 5 2.089889450166 109.08279255 166.98060975
H 14 1 2 2.089362766451 109.83589355 48.06052866
H 14 1 2 2.096578640475 110.66032760 288.91554291
H 14 1 2 2.086320141377 107.42027858 169.22374452
------------------------------------------------------------------------------
___
/ \ - 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 ... 246
Number of shells ... 114
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 ... 796
# of shells in Aux-J ... 260
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 = 114
=> 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 ... 6555
Shell pairs after pre-screening ... 5618
Total number of primitive shell pairs ... 24083
Primitive shell pairs kept ... 14129
la=0 lb=0: 1684 shell pairs
la=1 lb=0: 2034 shell pairs
la=1 lb=1: 646 shell pairs
la=2 lb=0: 717 shell pairs
la=2 lb=1: 448 shell pairs
la=2 lb=2: 89 shell pairs
Checking whether 4 symmetric matrices of dimension 246 fit in memory
:Max Core in MB = 4096.00
MB in use = 11.00
MB left = 4085.00
MB needed = 0.93
Data fit in memory = YES
Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.0 sec)
Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 924.643716613729 Eh
Diagonalization of the overlap matrix:
Smallest eigenvalue ... 6.167e-04
Time for diagonalization ... 0.006 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 ... 116131
Total number of batches ... 1825
Average number of points per batch ... 63
Average number of grid points per atom ... 4839
Grids setup in 1.2 sec
Initializing property integral containers ... done ( 0.0 sec)
SHARK setup successfully completed in 1.4 seconds
Maximum memory used throughout the entire STARTUP-calculation: 49.8 MB
Occupation numbers will be reassigned to an Aufbau configuration
**** ENERGY FILE WAS UPDATED (orca.en.tmp) ****
Finished Guess after 0.1 sec
Maximum memory used throughout the entire GUESS-calculation: 18.0 MB
----------------------------------------D-I-I-S--------------------------------------------
Iteration Energy (Eh) Delta-E RMSDP MaxDP DIISErr Damp Time(sec)
-------------------------------------------------------------------------------------------
*** Starting incremental Fock matrix formation ***
1 -679.1115985496923031 0.00e+00 1.33e-04 6.85e-03 2.25e-02 0.700 1.9
2 -679.1121991162093536 -6.01e-04 1.28e-04 6.28e-03 1.74e-02 0.700 1.5
***Turning on AO-DIIS***
3 -679.1126600240830840 -4.61e-04 1.01e-04 4.77e-03 1.26e-02 0.700 1.5
4 -679.1129864112621135 -3.26e-04 2.50e-04 1.15e-02 8.98e-03 0.000 1.5
*** Initializing SOSCF ***
---------------------------------------S-O-S-C-F--------------------------------------
Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec)
--------------------------------------------------------------------------------------
5 -679.1137507669531033 -7.64e-04 1.47e-05 6.27e-04 4.20e-04 1.5
*** Restarting incremental Fock matrix formation ***
6 -679.1137505413049666 2.26e-07 3.50e-05 1.81e-03 1.77e-04 1.9
7 -679.1137427755644467 7.77e-06 2.76e-05 1.36e-03 6.03e-04 1.4
8 -679.1137514285904899 -8.65e-06 7.32e-06 3.14e-04 3.10e-05 1.4
9 -679.1137511962627968 2.32e-07 5.50e-06 2.43e-04 9.52e-05 1.4
10 -679.1137514602511374 -2.64e-07 1.65e-06 6.54e-05 1.06e-05 1.4
11 -679.1137514516634610 8.59e-09 1.12e-06 4.67e-05 1.99e-05 1.3
**** Energy Check signals convergence ****
*****************************************************
* SUCCESS *
* SCF CONVERGED AFTER 11 CYCLES *
*****************************************************
**** ENERGY FILE WAS UPDATED (orca.en.tmp) ****
----------------
TOTAL SCF ENERGY
----------------
Total Energy : -679.11375146075159 Eh -18479.62466 eV
Components:
Nuclear Repulsion : 924.64371661372854 Eh 25160.83468 eV
Electronic Energy : -1603.75746807448013 Eh -43640.45934 eV
One Electron Energy: -2759.05534690509876 Eh -75077.71287 eV
Two Electron Energy: 1155.29787883061863 Eh 31437.25352 eV
Virial components:
Potential Energy : -1351.65366945021879 Eh -36780.36622 eV
Kinetic Energy : 672.53991798946720 Eh 18300.74156 eV
Virial Ratio : 2.00977463685864
DFT components:
N(Alpha) : 51.000026155695 electrons
N(Beta) : 51.000026155695 electrons
N(Total) : 102.000052311391 electrons
E(X) : -87.625384671089 Eh
E(C) : -3.472623604363 Eh
E(XC) : -91.098008275451 Eh
---------------
SCF CONVERGENCE
---------------
Last Energy change ... -8.5877e-09 Tolerance : 1.0000e-08
Last MAX-Density change ... 4.6682e-05 Tolerance : 1.0000e-07
Last RMS-Density change ... 1.1153e-06 Tolerance : 5.0000e-09
Last DIIS Error ... 4.1985e-04 Tolerance : 5.0000e-07
Last Orbital Gradient ... 1.9910e-05 Tolerance : 1.0000e-05
Last Orbital Rotation ... 3.6455e-05 Tolerance : 1.0000e-05
Total SCF time: 0 days 0 hours 0 min 18 sec
Finished LeanSCF after 18.4 sec
Maximum memory used throughout the entire LEANSCF-calculation: 28.3 MB
-------------------------------------------------------------------------------
DFT DISPERSION CORRECTION
DFTD4 V3.4.0
-------------------------------------------------------------------------------
------------------------- ----------------
Dispersion correction -0.029387938
------------------------- ----------------
------------------------- --------------------
FINAL SINGLE POINT ENERGY -679.143139398500
------------------------- --------------------
------------------------------------------------------------------------------
ORCA SCF GRADIENT CALCULATION
------------------------------------------------------------------------------
Nuc. rep. gradient (SHARK) ... done ( 0.0 sec)
HCore & Overlap gradient (SHARK) ... done ( 0.5 sec)
Split-RIJ-J gradient (SHARK) ... done ( 2.5 sec)
XC gradient ... done ( 8.8 sec)
Dispersion correction ... done ( 0.0 sec)
-------------------
DISPERSION GRADIENT
-------------------
1 N : 0.000362510 0.000234505 -0.000023246
2 C : 0.000364286 -0.000153351 -0.000040097
3 N : 0.000148574 -0.000425745 -0.000033036
4 C : 0.000163982 0.000405826 -0.000000107
5 C : -0.000394933 0.000000167 0.000036095
6 C : -0.000615800 -0.000093840 0.000049483
7 N : -0.000350151 -0.000004398 0.000031492
8 C : 0.000030772 -0.000111812 -0.000006619
9 N : -0.000411010 -0.000311469 0.000017745
10 C : 0.000109606 -0.000558095 -0.000035987
11 O : 0.000440041 -0.000199570 -0.000055715
12 O : 0.000132419 0.000529987 -0.000004562
13 C : -0.000410534 0.000381954 0.000066243
14 C : 0.000438542 0.000283448 -0.000029354
15 H : -0.000094472 -0.000056122 0.000004240
16 H : 0.000031056 -0.000104077 -0.000025278
17 H : 0.000015343 -0.000128489 -0.000016932
18 H : 0.000030941 -0.000125403 0.000026536
19 H : -0.000087766 0.000098858 -0.000007542
20 H : -0.000094073 0.000093514 0.000051964
21 H : -0.000079706 0.000077164 0.000005796
22 H : 0.000097532 0.000041855 -0.000028805
23 H : 0.000105942 0.000052927 0.000025212
24 H : 0.000066899 0.000072165 -0.000007524
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 ... 0.0018137332
RMS gradient ... 0.0002137505
MAX gradient ... 0.0006158003
------------------
CARTESIAN GRADIENT
------------------
1 N : 0.002531515 0.001506669 -0.000790774
2 C : -0.001592479 0.001229971 0.000623748
3 N : 0.000723533 -0.002364525 -0.000118688
4 C : -0.000436822 -0.001329677 0.002137943
5 C : -0.002080237 -0.000307021 0.000116204
6 C : -0.000597479 0.000791559 -0.000417350
7 N : 0.002262271 0.000247485 -0.000387528
8 C : -0.000438515 0.000150492 -0.000034257
9 N : 0.001050284 0.000717093 0.000278784
10 C : 0.000062851 0.001053290 0.000045085
11 O : -0.000105195 -0.000276609 -0.000466385
12 O : 0.000008653 0.000034284 -0.000895708
13 C : 0.000252765 -0.000488021 -0.000151568
14 C : -0.000943527 -0.000874714 -0.000231665
15 H : 0.000103147 -0.000402764 0.000018012
16 H : -0.000001440 0.000053631 -0.000155008
17 H : -0.000043611 -0.000140824 -0.000055224
18 H : -0.000203802 -0.000196464 0.000188957
19 H : -0.000209352 0.000123529 -0.000076906
20 H : -0.000053670 -0.000011701 0.000130375
21 H : -0.000121128 0.000274806 -0.000022267
22 H : -0.000170543 -0.000078077 -0.000040827
23 H : -0.000183061 0.000174548 0.000494687
24 H : 0.000185842 0.000113039 -0.000189643
Difference to translation invariance:
: -0.0000000000 -0.0000000000 0.0000000000
Difference to rotation invariance:
: -0.0003008299 0.0002177676 -0.0004049980
Norm of the Cartesian gradient ... 0.0066660869
RMS gradient ... 0.0007856059
MAX gradient ... 0.0025315148
-------
TIMINGS
-------
Total SCF gradient time .... 11.828 sec
Densities .... 0.001 sec ( 0.0%)
One electron gradient .... 0.468 sec ( 4.0%)
RI-J Coulomb gradient .... 2.521 sec ( 21.3%)
XC gradient .... 8.811 sec ( 74.5%)
Maximum memory used throughout the entire SCFGRAD-calculation: 37.7 MB
------------------------------------------------------------------------------
ORCA GEOMETRY RELAXATION STEP
------------------------------------------------------------------------------
Reading the OPT-File .... done
Getting information on internals .... done
Copying old internal coords+grads .... done
Making the new internal coordinates .... (2022 redundants) done
Validating the new internal coordinates .... (2022 redundants) done
Calculating the B-matrix .... done
Calculating the G,G- and P matrices .... done
Transforming gradient to internals .... done
Projecting the internal gradient .... done
Number of atoms .... 24
Number of internal coordinates .... 119
Current Energy .... -679.143139398 Eh
Current gradient norm .... 0.006666087 Eh/bohr
Maximum allowed component of the step .... 0.300
Current trust radius .... 0.467
Updating the Hessian (BFGS) .... done
Forming the augmented Hessian .... done
Diagonalizing the augmented Hessian .... done
Last element of RFO vector .... 0.949991959
Lowest eigenvalues of augmented Hessian:
-0.000148772 0.000942461 0.006770060 0.014061476 0.015755083
Length of the computed step .... 0.328712638
The final length of the internal step .... 0.328712638
Converting the step to Cartesian space:
Initial RMS(Int)= 0.0301330381
Transforming coordinates:
Iter 0: RMS(Cart)= 0.0586673795 RMS(Int)= 0.0301133899
Iter 5: RMS(Cart)= 0.0000011569 RMS(Int)= 0.0000008268
done
Storing new coordinates .... done
The predicted energy change is .... -0.000082424
Previously predicted energy change .... -0.000063639
Actually observed energy change .... -0.000086812
Ratio of predicted to observed change .... 1.364129660
New trust radius .... 0.466666667
.--------------------.
----------------------|Geometry convergence|-------------------------
Item value Tolerance Converged
---------------------------------------------------------------------
Energy change -0.0000868117 0.0000050000 NO
RMS gradient 0.0003693438 0.0001000000 NO
MAX gradient 0.0016912940 0.0003000000 NO
RMS step 0.0301330381 0.0020000000 NO
MAX step 0.1425855648 0.0040000000 NO
-------------------------------------------------------------------------
........................................................
Max(Bonds) 0.0013 Max(Angles) 0.72
Max(Dihed) 8.17 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,N 0) 1.4142 -0.000160 -0.0009 1.4133
2. B(N 2,C 1) 1.4007 -0.000107 -0.0004 1.4003
3. B(C 3,N 0) 1.4257 0.000015 -0.0001 1.4256
4. B(C 4,C 3) 1.4382 -0.000257 -0.0002 1.4380
5. B(C 5,C 4) 1.3945 -0.000549 -0.0000 1.3945
6. B(C 5,N 2) 1.3773 0.000132 0.0002 1.3775
7. B(N 6,C 4) 1.3851 -0.001691 -0.0004 1.3847
8. B(C 7,N 6) 1.3668 0.000204 -0.0000 1.3668
9. B(N 8,C 7) 1.3351 -0.000238 0.0001 1.3352
10. B(N 8,C 5) 1.3593 -0.001218 -0.0005 1.3588
11. B(C 9,N 2) 1.4549 -0.000785 -0.0010 1.4539
12. B(O 10,C 1) 1.2263 0.000067 0.0004 1.2267
13. B(O 11,C 3) 1.2333 0.000012 0.0004 1.2337
14. B(C 12,N 6) 1.4528 -0.000053 -0.0004 1.4524
15. B(C 13,N 0) 1.4576 -0.001293 -0.0013 1.4563
16. B(H 14,C 7) 1.0982 -0.000060 -0.0000 1.0981
17. B(H 15,C 9) 1.1057 0.000102 0.0004 1.1061
18. B(H 16,C 9) 1.1047 0.000102 0.0002 1.1048
19. B(H 17,C 9) 1.1100 0.000168 -0.0001 1.1099
20. B(H 18,C 12) 1.1054 0.000047 0.0001 1.1055
21. B(H 19,C 12) 1.1088 0.000106 0.0001 1.1088
22. B(H 20,C 12) 1.1059 0.000099 0.0001 1.1060
23. B(H 21,C 13) 1.1056 -0.000043 0.0013 1.1069
24. B(H 22,C 13) 1.1095 0.000300 -0.0008 1.1086
25. B(H 23,C 13) 1.1040 0.000085 0.0002 1.1042
26. A(C 3,N 0,C 13) 117.62 0.000716 0.35 117.97
27. A(C 1,N 0,C 13) 115.26 0.000318 -0.28 114.97
28. A(C 1,N 0,C 3) 127.12 -0.001034 -0.06 127.06
29. A(N 0,C 1,N 2) 117.01 0.001003 0.24 117.24
30. A(N 0,C 1,O 10) 121.55 -0.000163 -0.14 121.41
31. A(N 2,C 1,O 10) 121.43 -0.000843 0.02 121.45
32. A(C 1,N 2,C 9) 118.68 0.000491 -0.09 118.59
33. A(C 1,N 2,C 5) 119.75 -0.000770 -0.11 119.64
34. A(C 5,N 2,C 9) 121.56 0.000281 0.11 121.67
35. A(N 0,C 3,C 4) 110.88 0.000595 -0.00 110.87
36. A(N 0,C 3,O 11) 122.39 -0.000413 0.12 122.51
37. A(C 4,C 3,O 11) 126.72 -0.000195 -0.12 126.60
38. A(C 3,C 4,N 6) 131.06 -0.000239 -0.10 130.96
39. A(C 3,C 4,C 5) 123.78 -0.000199 0.05 123.83
40. A(C 5,C 4,N 6) 105.13 0.000435 0.03 105.16
41. A(N 2,C 5,C 4) 121.45 0.000406 0.01 121.45
42. A(C 4,C 5,N 8) 111.69 -0.000068 -0.02 111.67
43. A(N 2,C 5,N 8) 126.86 -0.000338 0.02 126.87
44. A(C 7,N 6,C 12) 127.90 -0.000104 -0.10 127.80
45. A(C 4,N 6,C 12) 126.25 0.000220 0.11 126.36
46. A(C 4,N 6,C 7) 105.80 -0.000118 -0.02 105.79
47. A(N 8,C 7,H 14) 124.83 -0.000249 -0.23 124.61
48. A(N 6,C 7,H 14) 121.67 0.000609 0.24 121.90
49. A(N 6,C 7,N 8) 113.50 -0.000360 -0.01 113.49
50. A(C 5,N 8,C 7) 103.88 0.000109 0.02 103.89
51. A(H 15,C 9,H 17) 108.14 0.000133 -0.02 108.12
52. A(N 2,C 9,H 17) 111.15 0.000206 0.05 111.20
53. A(H 15,C 9,H 16) 111.03 -0.000072 -0.21 110.82
54. A(N 2,C 9,H 16) 107.98 0.000091 -0.11 107.87
55. A(H 16,C 9,H 17) 109.17 -0.000213 0.05 109.23
56. A(N 2,C 9,H 15) 109.39 -0.000147 0.24 109.63
57. A(H 19,C 12,H 20) 109.30 -0.000148 -0.05 109.25
58. A(H 18,C 12,H 20) 110.00 -0.000320 -0.08 109.92
59. A(N 6,C 12,H 20) 109.08 0.000338 0.02 109.10
60. A(H 18,C 12,H 19) 107.79 -0.000006 0.03 107.83
61. A(N 6,C 12,H 19) 110.79 -0.000106 0.03 110.82
62. A(N 6,C 12,H 18) 109.85 0.000230 0.06 109.91
63. A(H 21,C 13,H 23) 111.28 -0.000144 -0.67 110.61
64. A(N 0,C 13,H 23) 107.42 0.000350 -0.27 107.15
65. A(H 21,C 13,H 22) 108.00 0.000356 -0.15 107.85
66. A(N 0,C 13,H 22) 110.66 -0.000280 -0.16 110.50
67. A(H 22,C 13,H 23) 109.67 -0.000039 0.72 110.39
68. A(N 0,C 13,H 21) 109.84 -0.000256 0.52 110.36
69. D(N 2,C 1,N 0,C 13) -179.39 0.000177 -0.48 -179.86
70. D(O 10,C 1,N 0,C 3) -179.74 -0.000163 0.27 -179.47
71. D(O 10,C 1,N 0,C 13) -0.13 -0.000190 0.52 0.39
72. D(N 2,C 1,N 0,C 3) 1.01 0.000203 -0.73 0.28
73. D(C 5,N 2,C 1,O 10) 179.62 0.000342 -0.36 179.26
74. D(C 5,N 2,C 1,N 0) -1.13 -0.000019 0.64 -0.50
75. D(C 9,N 2,C 1,N 0) 179.67 -0.000151 0.12 179.79
76. D(C 9,N 2,C 1,O 10) 0.41 0.000210 -0.87 -0.46
77. D(O 11,C 3,N 0,C 13) 1.52 0.000426 0.40 1.92
78. D(O 11,C 3,N 0,C 1) -178.88 0.000398 0.66 -178.22
79. D(C 4,C 3,N 0,C 1) -0.04 -0.000284 0.58 0.54
80. D(C 4,C 3,N 0,C 13) -179.64 -0.000255 0.32 -179.32
81. D(N 6,C 4,C 3,N 0) -178.59 0.000349 0.32 -178.27
82. D(C 5,C 4,C 3,O 11) 177.94 -0.000498 -0.48 177.46
83. D(C 5,C 4,C 3,N 0) -0.84 0.000222 -0.40 -1.24
84. D(N 6,C 4,C 3,O 11) 0.19 -0.000371 0.24 0.43
85. D(N 8,C 5,C 4,N 6) -0.37 -0.000201 -0.16 -0.54
86. D(N 8,C 5,C 4,C 3) -178.61 -0.000092 0.40 -178.21
87. D(N 2,C 5,C 4,C 3) 0.73 -0.000080 0.39 1.11
88. D(N 8,C 5,N 2,C 9) -1.24 0.000109 0.04 -1.20
89. D(N 2,C 5,C 4,N 6) 178.97 -0.000189 -0.18 178.79
90. D(N 8,C 5,N 2,C 1) 179.58 -0.000029 -0.49 179.09
91. D(C 4,C 5,N 2,C 9) 179.52 0.000091 0.06 179.58
92. D(C 4,C 5,N 2,C 1) 0.34 -0.000046 -0.47 -0.13
93. D(C 12,N 6,C 4,C 5) 177.95 0.000088 0.08 178.03
94. D(C 12,N 6,C 4,C 3) -3.98 -0.000030 -0.54 -4.52
95. D(C 7,N 6,C 4,C 5) 0.38 0.000148 0.24 0.62
96. D(C 7,N 6,C 4,C 3) 178.44 0.000031 -0.38 178.06
97. D(H 14,C 7,N 6,C 4) 179.74 -0.000082 -0.20 179.54
98. D(N 8,C 7,N 6,C 12) -177.81 -0.000003 -0.08 -177.88
99. D(N 8,C 7,N 6,C 4) -0.28 -0.000055 -0.23 -0.52
100. D(H 14,C 7,N 6,C 12) 2.22 -0.000030 -0.04 2.18
101. D(C 5,N 8,C 7,H 14) -179.97 -0.000038 0.12 -179.85
102. D(C 5,N 8,C 7,N 6) 0.05 -0.000066 0.13 0.19
103. D(C 7,N 8,C 5,C 4) 0.20 0.000163 0.02 0.22
104. D(C 7,N 8,C 5,N 2) -179.10 0.000144 0.03 -179.06
105. D(H 17,C 9,N 2,C 1) 76.25 0.000244 -2.43 73.82
106. D(H 16,C 9,N 2,C 5) 16.77 0.000037 -2.95 13.83
107. D(H 16,C 9,N 2,C 1) -164.04 0.000163 -2.40 -166.44
108. D(H 15,C 9,N 2,C 5) 137.71 -0.000081 -3.13 134.59
109. D(H 15,C 9,N 2,C 1) -43.10 0.000045 -2.58 -45.68
110. D(H 20,C 12,N 6,C 4) 166.98 0.000030 0.11 167.09
111. D(H 19,C 12,N 6,C 7) 104.39 -0.000074 -0.11 104.27
112. D(H 19,C 12,N 6,C 4) -72.66 -0.000002 0.08 -72.58
113. D(H 18,C 12,N 6,C 7) -136.62 -0.000001 -0.02 -136.64
114. D(H 18,C 12,N 6,C 4) 46.33 0.000071 0.17 46.50
115. D(H 23,C 13,N 0,C 1) 169.22 -0.000249 7.26 176.48
116. D(H 22,C 13,N 0,C 3) 108.56 -0.000273 8.12 116.68
117. D(H 22,C 13,N 0,C 1) -71.08 -0.000243 7.88 -63.21
118. D(H 21,C 13,N 0,C 3) -132.30 -0.000169 8.17 -124.13
119. D(H 21,C 13,N 0,C 1) 48.06 -0.000138 7.93 55.99
----------------------------------------------------------------------------
Geometry step timings:
Preparation and reading OPT file: 0.000 s ( 0.080 %)
Internal coordinates : 0.000 s ( 0.092 %)
B/P matrices and projection : 0.002 s ( 3.333 %)
Hessian update/contruction : 0.043 s (88.444 %)
Making the step : 0.002 s ( 4.099 %)
Converting the step to Cartesian: 0.000 s ( 0.559 %)
Storing new data : 0.000 s ( 0.193 %)
Checking convergence : 0.000 s ( 0.226 %)
Final printing : 0.001 s ( 2.974 %)
Total time : 0.049 s
Time for energy+gradient : 31.898 s
Time for complete geometry iter : 31.977 s
*************************************************************
* GEOMETRY OPTIMIZATION CYCLE 10 *
*************************************************************
---------------------------------
CARTESIAN COORDINATES (ANGSTROEM)
---------------------------------
N 1.534580 0.659095 -0.083632
C 1.700157 -0.742727 -0.154081
N 0.542968 -1.527849 -0.082075
C 0.308859 1.372866 0.059533
C -0.804865 0.466885 0.141670
C -0.684744 -0.920171 0.062070
N -2.164117 0.706855 0.251651
C -2.760464 -0.522990 0.245643
N -1.895409 -1.533389 0.129576
C 0.676123 -2.973702 -0.156437
O 2.811174 -1.249893 -0.268869
O 0.257622 2.605304 0.079951
C -2.799858 2.003769 0.404181
C 2.767906 1.429064 -0.166407
H -3.849127 -0.640464 0.328742
H 1.364075 -3.241560 -0.980060
H -0.328947 -3.398157 -0.330496
H 1.089311 -3.387701 0.786850
H -2.372441 2.720138 -0.321192
H -2.629392 2.408999 1.422157
H -3.887076 1.896411 0.231851
H 3.319614 1.174219 -1.091571
H 3.426550 1.201020 0.695728
H 2.486103 2.496679 -0.163486
----------------------------
CARTESIAN COORDINATES (A.U.)
----------------------------
NO LB ZA FRAG MASS X Y Z
0 N 7.0000 0 14.007 2.899935 1.245509 -0.158041
1 C 6.0000 0 12.011 3.212830 -1.403551 -0.291171
2 N 7.0000 0 14.007 1.026060 -2.887216 -0.155099
3 C 6.0000 0 12.011 0.583660 2.594341 0.112501
4 C 6.0000 0 12.011 -1.520974 0.882284 0.267717
5 C 6.0000 0 12.011 -1.293979 -1.738871 0.117295
6 N 7.0000 0 14.007 -4.089588 1.335763 0.475552
7 C 6.0000 0 12.011 -5.216521 -0.988308 0.464198
8 N 7.0000 0 14.007 -3.581804 -2.897685 0.244863
9 C 6.0000 0 12.011 1.277687 -5.619483 -0.295624
10 O 8.0000 0 15.999 5.312348 -2.361955 -0.508089
11 O 8.0000 0 15.999 0.486834 4.923312 0.151086
12 C 6.0000 0 12.011 -5.290965 3.786575 0.763792
13 C 6.0000 0 12.011 5.230584 2.700539 -0.314463
14 H 1.0000 0 1.008 -7.273795 -1.210302 0.621232
15 H 1.0000 0 1.008 2.577728 -6.125661 -1.852044
16 H 1.0000 0 1.008 -0.621620 -6.421586 -0.624546
17 H 1.0000 0 1.008 2.058500 -6.401827 1.486932
18 H 1.0000 0 1.008 -4.483263 5.140316 -0.606964
19 H 1.0000 0 1.008 -4.968831 4.552348 2.687487
20 H 1.0000 0 1.008 -7.345510 3.583697 0.438135
21 H 1.0000 0 1.008 6.273161 2.218952 -2.062770
22 H 1.0000 0 1.008 6.475241 2.269599 1.314736
23 H 1.0000 0 1.008 4.698053 4.718040 -0.308943
--------------------------------
INTERNAL COORDINATES (ANGSTROEM)
--------------------------------
N 0 0 0 0.000000000000 0.00000000 0.00000000
C 1 0 0 1.413323899946 0.00000000 0.00000000
N 2 1 0 1.400245332330 117.17812138 0.00000000
C 1 2 3 1.425607031368 127.03750951 0.27599309
C 4 1 2 1.438030152072 110.86632293 0.54796314
C 3 2 1 1.377435033317 119.64387515 359.49866790
N 5 4 1 1.384646925621 130.96705640 181.73190377
C 7 5 4 1.366815836937 105.78404287 178.06295933
N 8 7 5 1.335176860256 113.49194794 359.47704965
C 3 2 1 1.453874845044 118.63907964 179.77407123
O 2 1 3 1.226683358279 121.38941546 180.24142552
O 4 1 2 1.233671863994 122.51697814 181.78939173
C 7 5 4 1.452383392237 126.35543259 355.47783877
C 1 2 3 1.456295635917 114.98396065 180.14591403
H 8 7 5 1.098131149558 121.90182794 179.53474750
H 10 3 2 1.106065032490 109.62652487 314.31496756
H 10 3 2 1.104818222621 107.86684211 193.55282489
H 10 3 2 1.109915041046 111.19650627 73.81393764
H 13 7 5 1.105457437313 109.90779819 46.50302566
H 13 7 5 1.108848005361 110.82123708 287.42084320
H 13 7 5 1.106014128896 109.10154943 167.09512920
H 14 1 2 1.106913040657 110.35822576 55.98855257
H 14 1 2 1.108644618211 110.49842978 296.79658023
H 14 1 2 1.104184540122 107.15261626 176.48465279
---------------------------
INTERNAL COORDINATES (A.U.)
---------------------------
N 0 0 0 0.000000000000 0.00000000 0.00000000
C 1 0 0 2.670795109424 0.00000000 0.00000000
N 2 1 0 2.646080198405 117.17812138 0.00000000
C 1 2 3 2.694006863878 127.03750951 0.27599309
C 4 1 2 2.717483159737 110.86632293 0.54796314
C 3 2 1 2.602974980238 119.64387515 359.49866790
N 5 4 1 2.616603481599 130.96705640 181.73190377
C 7 5 4 2.582907607317 105.78404287 178.06295933
N 8 7 5 2.523118606232 113.49194794 359.47704965
C 3 2 1 2.747425290131 118.63907964 179.77407123
O 2 1 3 2.318095600187 121.38941546 180.24142552
O 4 1 2 2.331301962072 122.51697814 181.78939173
C 7 5 4 2.744606852783 126.35543259 355.47783877
C 1 2 3 2.751999921908 114.98396065 180.14591403
H 8 7 5 2.075167131793 121.90182794 179.53474750
H 10 3 2 2.090159997712 109.62652487 314.31496756
H 10 3 2 2.087803868519 107.86684211 193.55282489
H 10 3 2 2.097435459497 111.19650627 73.81393764
H 13 7 5 2.089011809228 109.90779819 46.50302566
H 13 7 5 2.095419054276 110.82123708 287.42084320
H 13 7 5 2.090063803862 109.10154943 167.09512920
H 14 1 2 2.091762500908 110.35822576 55.98855257
H 14 1 2 2.095034708265 110.49842978 296.79658023
H 14 1 2 2.086606382139 107.15261626 176.48465279
------------------------------------------------------------------------------
___
/ \ - P O W E R E D B Y -
/ \
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| | | | | | | / \ | _ \ | | / |
\ \/ | | | | / \ | | | | | | / /
/ \ \ | |__| | / /\ \ | |_| | | |/ /
| | | | __ | / /__\ \ | / | \
| | | | | | | | __ | | \ | |\ \
\ / | | | | | | | | | |\ \ | | \ \
\___/ |_| |_| |__| |__| |_| \__\ |__| \__/
- O R C A' S B I G F R I E N D -
&
- I N T E G R A L F E E D E R -
v1 FN, 2020, v2 2021, v3 2022-2024
------------------------------------------------------------------------------
----------------------
SHARK INTEGRAL PACKAGE
----------------------
Number of atoms ... 24
Number of basis functions ... 246
Number of shells ... 114
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 ... 796
# of shells in Aux-J ... 260
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 = 114
=> 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 ... 6555
Shell pairs after pre-screening ... 5623
Total number of primitive shell pairs ... 24083
Primitive shell pairs kept ... 14135
la=0 lb=0: 1684 shell pairs
la=1 lb=0: 2038 shell pairs
la=1 lb=1: 647 shell pairs
la=2 lb=0: 717 shell pairs
la=2 lb=1: 448 shell pairs
la=2 lb=2: 89 shell pairs
Checking whether 4 symmetric matrices of dimension 246 fit in memory
:Max Core in MB = 4096.00
MB in use = 11.01
MB left = 4084.99
MB needed = 0.93
Data fit in memory = YES
Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.0 sec)
Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 924.781633155970 Eh
Diagonalization of the overlap matrix:
Smallest eigenvalue ... 6.229e-04
Time for diagonalization ... 0.006 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 ... 116118
Total number of batches ... 1825
Average number of points per batch ... 63
Average number of grid points per atom ... 4838
Grids setup in 1.2 sec
Initializing property integral containers ... done ( 0.0 sec)
SHARK setup successfully completed in 1.4 seconds
Maximum memory used throughout the entire STARTUP-calculation: 49.8 MB
Occupation numbers will be reassigned to an Aufbau configuration
**** ENERGY FILE WAS UPDATED (orca.en.tmp) ****
Finished Guess after 0.1 sec
Maximum memory used throughout the entire GUESS-calculation: 18.0 MB
----------------------------------------D-I-I-S--------------------------------------------
Iteration Energy (Eh) Delta-E RMSDP MaxDP DIISErr Damp Time(sec)
-------------------------------------------------------------------------------------------
*** Starting incremental Fock matrix formation ***
1 -679.1096190915699253 0.00e+00 1.82e-04 1.01e-02 3.35e-02 0.700 1.9
2 -679.1107941598412481 -1.18e-03 1.74e-04 9.30e-03 2.60e-02 0.700 1.5
***Turning on AO-DIIS***
3 -679.1116952060662015 -9.01e-04 1.38e-04 7.05e-03 1.89e-02 0.700 1.5
4 -679.1123333147126004 -6.38e-04 3.41e-04 1.69e-02 1.34e-02 0.000 1.5
*** Initializing SOSCF ***
---------------------------------------S-O-S-C-F--------------------------------------
Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec)
--------------------------------------------------------------------------------------
5 -679.1138264558306901 -1.49e-03 1.62e-05 6.17e-04 4.04e-04 1.6
*** Restarting incremental Fock matrix formation ***
6 -679.1138264305481016 2.53e-08 3.48e-05 1.81e-03 1.80e-04 1.9
7 -679.1138189488927992 7.48e-06 2.71e-05 1.36e-03 6.11e-04 1.5
8 -679.1138273346570031 -8.39e-06 7.50e-06 3.38e-04 3.13e-05 1.4
9 -679.1138270930590579 2.42e-07 5.66e-06 2.60e-04 9.58e-05 1.4
10 -679.1138273690902452 -2.76e-07 1.52e-06 6.44e-05 1.04e-05 1.4
11 -679.1138273629136393 6.18e-09 1.03e-06 4.10e-05 1.96e-05 1.3
**** Energy Check signals convergence ****
*****************************************************
* SUCCESS *
* SCF CONVERGED AFTER 11 CYCLES *
*****************************************************
**** ENERGY FILE WAS UPDATED (orca.en.tmp) ****
----------------
TOTAL SCF ENERGY
----------------
Total Energy : -679.11382737072256 Eh -18479.62673 eV
Components:
Nuclear Repulsion : 924.78163315596987 Eh 25164.58758 eV
Electronic Energy : -1603.89546052669243 Eh -43644.21431 eV
One Electron Energy: -2759.32554227949959 Eh -75085.06526 eV
Two Electron Energy: 1155.43008175280715 Eh 31440.85095 eV
Virial components:
Potential Energy : -1351.65764477779362 Eh -36780.47440 eV
Kinetic Energy : 672.54381740707106 Eh 18300.84767 eV
Virial Ratio : 2.00976889504238
DFT components:
N(Alpha) : 51.000039353209 electrons
N(Beta) : 51.000039353209 electrons
N(Total) : 102.000078706418 electrons
E(X) : -87.626391526147 Eh
E(C) : -3.472725633870 Eh
E(XC) : -91.099117160016 Eh
---------------
SCF CONVERGENCE
---------------
Last Energy change ... -6.1766e-09 Tolerance : 1.0000e-08
Last MAX-Density change ... 4.1017e-05 Tolerance : 1.0000e-07
Last RMS-Density change ... 1.0311e-06 Tolerance : 5.0000e-09
Last DIIS Error ... 4.0428e-04 Tolerance : 5.0000e-07
Last Orbital Gradient ... 1.9590e-05 Tolerance : 1.0000e-05
Last Orbital Rotation ... 3.5714e-05 Tolerance : 1.0000e-05
Total SCF time: 0 days 0 hours 0 min 18 sec
Finished LeanSCF after 18.3 sec
Maximum memory used throughout the entire LEANSCF-calculation: 28.3 MB
-------------------------------------------------------------------------------
DFT DISPERSION CORRECTION
DFTD4 V3.4.0
-------------------------------------------------------------------------------
------------------------- ----------------
Dispersion correction -0.029393080
------------------------- ----------------
------------------------- --------------------
FINAL SINGLE POINT ENERGY -679.143220451214
------------------------- --------------------
------------------------------------------------------------------------------
ORCA SCF GRADIENT CALCULATION
------------------------------------------------------------------------------
Nuc. rep. gradient (SHARK) ... done ( 0.0 sec)
HCore & Overlap gradient (SHARK) ... done ( 0.5 sec)
Split-RIJ-J gradient (SHARK) ... done ( 2.5 sec)
XC gradient ... done ( 8.9 sec)
Dispersion correction ... done ( 0.0 sec)
-------------------
DISPERSION GRADIENT
-------------------
1 N : 0.000362446 0.000234748 -0.000022928
2 C : 0.000363436 -0.000152005 -0.000039255
3 N : 0.000148376 -0.000426134 -0.000030374
4 C : 0.000162865 0.000406389 -0.000000509
5 C : -0.000397558 -0.000001654 0.000035837
6 C : -0.000618873 -0.000092501 0.000048815
7 N : -0.000349749 -0.000004534 0.000030825
8 C : 0.000036585 -0.000111360 -0.000005735
9 N : -0.000410748 -0.000311702 0.000018485
10 C : 0.000110437 -0.000558660 -0.000034483
11 O : 0.000439895 -0.000197744 -0.000050807
12 O : 0.000131546 0.000530816 -0.000005752
13 C : -0.000411017 0.000381810 0.000063605
14 C : 0.000440080 0.000281566 -0.000028586
15 H : -0.000094306 -0.000056237 0.000004101
16 H : 0.000030836 -0.000105685 -0.000026625
17 H : 0.000015646 -0.000128446 -0.000014846
18 H : 0.000031252 -0.000123782 0.000025755
19 H : -0.000087555 0.000098728 -0.000008205
20 H : -0.000094258 0.000093631 0.000051296
21 H : -0.000079855 0.000077125 0.000005157
22 H : 0.000098872 0.000045864 -0.000032826
23 H : 0.000104775 0.000047846 0.000021699
24 H : 0.000066871 0.000071922 -0.000004644
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 ... 0.0018149687
RMS gradient ... 0.0002138961
MAX gradient ... 0.0006188731
------------------
CARTESIAN GRADIENT
------------------
1 N : 0.003043916 0.002044708 -0.000560441
2 C : -0.002710448 0.001939016 -0.001417328
3 N : 0.000811364 -0.003158821 0.000383336
4 C : -0.000393220 -0.002144639 0.002522744
5 C : -0.002513131 -0.000446752 0.000470611
6 C : -0.000712426 0.000891514 -0.000460301
7 N : 0.002922279 0.000640083 -0.000727001
8 C : -0.000487230 0.000721565 0.000242288
9 N : 0.001196795 0.000819832 0.000119708
10 C : 0.000420168 0.001796272 0.000131162
11 O : 0.000439739 -0.000273293 0.000473422
12 O : -0.000360409 0.000513062 -0.001105466
13 C : 0.000426665 -0.000870438 -0.000207700
14 C : -0.001118178 -0.001861772 -0.000076143
15 H : 0.000151611 -0.000837269 0.000035898
16 H : -0.000084354 0.000020725 -0.000243802
17 H : -0.000101313 -0.000187463 -0.000044241
18 H : -0.000304245 -0.000414327 0.000255749
19 H : -0.000326977 0.000181083 -0.000136688
20 H : -0.000118231 -0.000020488 0.000194638
21 H : -0.000175640 0.000379118 -0.000037307
22 H : -0.000102889 0.000173812 -0.000099797
23 H : 0.000099039 0.000031798 0.000512852
24 H : -0.000002885 0.000062676 -0.000226195
Difference to translation invariance:
: -0.0000000000 -0.0000000000 -0.0000000000
Difference to rotation invariance:
: -0.0002799645 0.0002136100 -0.0003216321
Norm of the Cartesian gradient ... 0.0090890208
RMS gradient ... 0.0010711514
MAX gradient ... 0.0031588208
-------
TIMINGS
-------
Total SCF gradient time .... 11.902 sec
Densities .... 0.001 sec ( 0.0%)
One electron gradient .... 0.457 sec ( 3.8%)
RI-J Coulomb gradient .... 2.519 sec ( 21.2%)
XC gradient .... 8.897 sec ( 74.8%)
Maximum memory used throughout the entire SCFGRAD-calculation: 37.7 MB
------------------------------------------------------------------------------
ORCA GEOMETRY RELAXATION STEP
------------------------------------------------------------------------------
Reading the OPT-File .... done
Getting information on internals .... done
Copying old internal coords+grads .... done
Making the new internal coordinates .... (2022 redundants) done
Validating the new internal coordinates .... (2022 redundants) done
Calculating the B-matrix .... done
Calculating the G,G- and P matrices .... done
Transforming gradient to internals .... done
Projecting the internal gradient .... done
Number of atoms .... 24
Number of internal coordinates .... 119
Current Energy .... -679.143220451 Eh
Current gradient norm .... 0.009089021 Eh/bohr
Maximum allowed component of the step .... 0.300
Current trust radius .... 0.467
Updating the Hessian (BFGS) .... done
Forming the augmented Hessian .... done
Diagonalizing the augmented Hessian .... done
Last element of RFO vector .... 0.989187942
Lowest eigenvalues of augmented Hessian:
-0.000115008 0.000886246 0.006614709 0.014095443 0.015755402
Length of the computed step .... 0.148256343
The final length of the internal step .... 0.148256343
Converting the step to Cartesian space:
Initial RMS(Int)= 0.0135906367
Transforming coordinates:
Iter 0: RMS(Cart)= 0.0238690451 RMS(Int)= 0.5751860315
done
Storing new coordinates .... done
The predicted energy change is .... -0.000058768
Previously predicted energy change .... -0.000082424
Actually observed energy change .... -0.000081053
Ratio of predicted to observed change .... 0.983365157
New trust radius .... 0.700000000
.--------------------.
----------------------|Geometry convergence|-------------------------
Item value Tolerance Converged
---------------------------------------------------------------------
Energy change -0.0000810527 0.0000050000 NO
RMS gradient 0.0005037656 0.0001000000 NO
MAX gradient 0.0020936132 0.0003000000 NO
RMS step 0.0135906367 0.0020000000 NO
MAX step 0.0625064833 0.0040000000 NO
-------------------------------------------------------------------------
........................................................
Max(Bonds) 0.0012 Max(Angles) 0.30
Max(Dihed) 3.58 Max(Improp) 0.00
---------------------------------------------------------------------
The optimization has not yet converged - more geometry cycles are needed
---------------------------------------------------------------------------
Redundant Internal Coordinates
(Angstroem and degrees)
Definition Value dE/dq Step New-Value
----------------------------------------------------------------------------
1. B(C 1,N 0) 1.4133 -0.000707 0.0001 1.4134
2. B(N 2,C 1) 1.4002 -0.000234 -0.0003 1.4000
3. B(C 3,N 0) 1.4256 0.000155 -0.0005 1.4252
4. B(C 4,C 3) 1.4380 -0.000446 0.0003 1.4383
5. B(C 5,C 4) 1.3945 -0.000633 0.0004 1.3949
6. B(C 5,N 2) 1.3774 0.000122 -0.0002 1.3772
7. B(N 6,C 4) 1.3846 -0.002094 0.0012 1.3859
8. B(C 7,N 6) 1.3668 0.000224 -0.0004 1.3664
9. B(N 8,C 7) 1.3352 -0.000275 0.0000 1.3352
10. B(N 8,C 5) 1.3588 -0.001581 0.0007 1.3595
11. B(C 9,N 2) 1.4539 -0.001222 0.0007 1.4546
12. B(O 10,C 1) 1.2267 0.000467 -0.0001 1.2266
13. B(O 11,C 3) 1.2337 0.000510 -0.0000 1.2336
14. B(C 12,N 6) 1.4524 -0.000236 0.0000 1.4524
15. B(C 13,N 0) 1.4563 -0.001800 0.0011 1.4574
16. B(H 14,C 7) 1.0981 -0.000058 0.0001 1.0982
17. B(H 15,C 9) 1.1061 0.000128 0.0001 1.1061
18. B(H 16,C 9) 1.1048 0.000169 -0.0001 1.1047
19. B(H 17,C 9) 1.1099 0.000256 -0.0003 1.1097
20. B(H 18,C 12) 1.1055 0.000078 -0.0000 1.1054
21. B(H 19,C 12) 1.1088 0.000152 -0.0001 1.1088
22. B(H 20,C 12) 1.1060 0.000144 -0.0001 1.1060
23. B(H 21,C 13) 1.1069 -0.000013 0.0006 1.1075
24. B(H 22,C 13) 1.1086 0.000454 -0.0008 1.1078
25. B(H 23,C 13) 1.1042 0.000063 0.0001 1.1043
26. A(C 3,N 0,C 13) 117.98 0.001549 -0.07 117.91
27. A(C 1,N 0,C 13) 114.98 -0.000316 -0.04 114.94
28. A(C 1,N 0,C 3) 127.04 -0.001233 0.11 127.15
29. A(N 0,C 1,N 2) 117.18 0.001398 -0.20 116.98
30. A(N 0,C 1,O 10) 121.39 -0.000626 0.01 121.40
31. A(N 2,C 1,O 10) 121.43 -0.000773 0.07 121.50
32. A(C 1,N 2,C 9) 118.64 0.000564 -0.13 118.51
33. A(C 1,N 2,C 5) 119.64 -0.001050 0.05 119.69
34. A(C 5,N 2,C 9) 121.72 0.000486 -0.02 121.70
35. A(N 0,C 3,C 4) 110.87 0.000622 -0.11 110.75
36. A(N 0,C 3,O 11) 122.52 -0.000050 0.07 122.59
37. A(C 4,C 3,O 11) 126.60 -0.000588 0.05 126.65
38. A(C 3,C 4,N 6) 130.97 -0.000412 0.01 130.98
39. A(C 3,C 4,C 5) 123.83 -0.000200 0.03 123.86
40. A(C 5,C 4,N 6) 105.16 0.000606 -0.05 105.11
41. A(N 2,C 5,C 4) 121.44 0.000467 -0.07 121.36
42. A(C 4,C 5,N 8) 111.67 -0.000119 0.03 111.70
43. A(N 2,C 5,N 8) 126.89 -0.000348 0.04 126.93
44. A(C 7,N 6,C 12) 127.80 -0.000266 0.01 127.82
45. A(C 4,N 6,C 12) 126.36 0.000506 -0.01 126.35
46. A(C 4,N 6,C 7) 105.78 -0.000245 -0.00 105.78
47. A(N 8,C 7,H 14) 124.61 -0.000699 -0.00 124.61
48. A(N 6,C 7,H 14) 121.90 0.001062 -0.06 121.84
49. A(N 6,C 7,N 8) 113.49 -0.000363 0.06 113.56
50. A(C 5,N 8,C 7) 103.89 0.000118 -0.04 103.85
51. A(H 15,C 9,H 17) 108.12 0.000138 -0.07 108.05
52. A(N 2,C 9,H 17) 111.20 0.000508 -0.08 111.12
53. A(H 15,C 9,H 16) 110.82 -0.000134 -0.03 110.79
54. A(N 2,C 9,H 16) 107.87 0.000010 -0.04 107.83
55. A(H 16,C 9,H 17) 109.22 -0.000394 0.11 109.33
56. A(N 2,C 9,H 15) 109.63 -0.000129 0.11 109.73
57. A(H 19,C 12,H 20) 109.25 -0.000219 0.03 109.28
58. A(H 18,C 12,H 20) 109.92 -0.000479 0.05 109.97
59. A(N 6,C 12,H 20) 109.10 0.000445 -0.06 109.05
60. A(H 18,C 12,H 19) 107.83 0.000002 -0.01 107.82
61. A(N 6,C 12,H 19) 110.82 -0.000114 0.02 110.84
62. A(N 6,C 12,H 18) 109.91 0.000347 -0.03 109.87
63. A(H 21,C 13,H 23) 110.61 -0.000224 -0.21 110.40
64. A(N 0,C 13,H 23) 107.15 -0.000027 -0.08 107.07
65. A(H 21,C 13,H 22) 107.85 0.000205 -0.11 107.74
66. A(N 0,C 13,H 22) 110.50 -0.000062 -0.09 110.41
67. A(H 22,C 13,H 23) 110.39 0.000066 0.30 110.69
68. A(N 0,C 13,H 21) 110.36 0.000037 0.19 110.55
69. D(N 2,C 1,N 0,C 13) -179.85 -0.000090 0.33 -179.52
70. D(O 10,C 1,N 0,C 3) -179.48 0.000330 -0.60 -180.08
71. D(O 10,C 1,N 0,C 13) 0.39 0.000281 -0.49 -0.10
72. D(N 2,C 1,N 0,C 3) 0.28 -0.000041 0.22 0.50
73. D(C 5,N 2,C 1,O 10) 179.26 -0.000133 0.46 179.72
74. D(C 5,N 2,C 1,N 0) -0.50 0.000238 -0.35 -0.85
75. D(C 9,N 2,C 1,N 0) 179.77 0.000088 -0.14 179.64
76. D(C 9,N 2,C 1,O 10) -0.47 -0.000283 0.67 0.20
77. D(O 11,C 3,N 0,C 13) 1.92 0.000647 -0.64 1.29
78. D(O 11,C 3,N 0,C 1) -178.21 0.000593 -0.50 -178.71
79. D(C 4,C 3,N 0,C 1) 0.55 -0.000197 0.08 0.63
80. D(C 4,C 3,N 0,C 13) -179.32 -0.000144 -0.05 -179.37
81. D(N 6,C 4,C 3,N 0) -178.27 0.000429 -0.27 -178.54
82. D(C 5,C 4,C 3,O 11) 177.47 -0.000550 0.36 177.82
83. D(C 5,C 4,C 3,N 0) -1.23 0.000271 -0.26 -1.49
84. D(N 6,C 4,C 3,O 11) 0.43 -0.000392 0.35 0.78
85. D(N 8,C 5,C 4,N 6) -0.54 -0.000293 0.22 -0.31
86. D(N 8,C 5,C 4,C 3) -178.22 -0.000148 0.22 -178.00
87. D(N 2,C 5,C 4,C 3) 1.11 -0.000108 0.15 1.26
88. D(N 8,C 5,N 2,C 9) -1.21 0.000026 -0.12 -1.33
89. D(N 2,C 5,C 4,N 6) 178.80 -0.000252 0.16 178.95
90. D(N 8,C 5,N 2,C 1) 179.08 -0.000128 0.09 179.16
91. D(C 4,C 5,N 2,C 9) 179.57 -0.000024 -0.04 179.53
92. D(C 4,C 5,N 2,C 1) -0.15 -0.000178 0.17 0.02
93. D(C 12,N 6,C 4,C 5) 178.02 0.000139 -0.09 177.94
94. D(C 12,N 6,C 4,C 3) -4.52 -0.000010 -0.08 -4.60
95. D(C 7,N 6,C 4,C 5) 0.61 0.000274 -0.14 0.47
96. D(C 7,N 6,C 4,C 3) 178.06 0.000125 -0.14 177.92
97. D(H 14,C 7,N 6,C 4) 179.53 -0.000144 0.07 179.61
98. D(N 8,C 7,N 6,C 12) -177.89 -0.000071 -0.04 -177.93
99. D(N 8,C 7,N 6,C 4) -0.52 -0.000182 0.01 -0.51
100. D(H 14,C 7,N 6,C 12) 2.17 -0.000033 0.02 2.19
101. D(C 5,N 8,C 7,H 14) -179.87 -0.000034 0.06 -179.81
102. D(C 5,N 8,C 7,N 6) 0.19 0.000005 0.12 0.31
103. D(C 7,N 8,C 5,C 4) 0.22 0.000176 -0.22 0.01
104. D(C 7,N 8,C 5,N 2) -179.06 0.000126 -0.14 -179.21
105. D(H 17,C 9,N 2,C 1) 73.81 0.000378 -1.52 72.29
106. D(H 16,C 9,N 2,C 5) 13.83 0.000054 -1.25 12.58
107. D(H 16,C 9,N 2,C 1) -166.45 0.000203 -1.46 -167.91
108. D(H 15,C 9,N 2,C 5) 134.60 -0.000179 -1.25 133.34
109. D(H 15,C 9,N 2,C 1) -45.69 -0.000030 -1.46 -47.14
110. D(H 20,C 12,N 6,C 4) 167.10 0.000052 -0.03 167.07
111. D(H 19,C 12,N 6,C 7) 104.27 -0.000160 0.05 104.32
112. D(H 19,C 12,N 6,C 4) -72.58 -0.000003 -0.02 -72.60
113. D(H 18,C 12,N 6,C 7) -136.65 -0.000008 0.03 -136.62
114. D(H 18,C 12,N 6,C 4) 46.50 0.000149 -0.04 46.47
115. D(H 23,C 13,N 0,C 1) 176.48 -0.000197 3.20 179.69
116. D(H 22,C 13,N 0,C 3) 116.68 -0.000217 3.58 120.26
117. D(H 22,C 13,N 0,C 1) -63.20 -0.000169 3.47 -59.74
118. D(H 21,C 13,N 0,C 3) -124.13 0.000021 3.52 -120.61
119. D(H 21,C 13,N 0,C 1) 55.99 0.000070 3.40 59.39
----------------------------------------------------------------------------
Geometry step timings:
Preparation and reading OPT file: 0.000 s ( 0.766 %)
Internal coordinates : 0.000 s ( 0.879 %)
B/P matrices and projection : 0.002 s (36.480 %)
Hessian update/contruction : 0.000 s ( 9.621 %)
Making the step : 0.001 s (28.909 %)
Converting the step to Cartesian: 0.000 s ( 3.335 %)
Storing new data : 0.000 s ( 0.969 %)
Checking convergence : 0.000 s ( 1.487 %)
Final printing : 0.001 s (17.553 %)
Total time : 0.004 s
Time for energy+gradient : 31.913 s
Time for complete geometry iter : 31.947 s
*************************************************************
* GEOMETRY OPTIMIZATION CYCLE 11 *
*************************************************************
---------------------------------
CARTESIAN COORDINATES (ANGSTROEM)
---------------------------------
N 1.533932 0.657976 -0.081054
C 1.701433 -0.744069 -0.145446
N 0.542955 -1.527357 -0.078986
C 0.308972 1.373650 0.054772
C -0.804719 0.467408 0.138382
C -0.685239 -0.920191 0.061046
N -2.165257 0.707286 0.248160
C -2.761143 -0.522320 0.240934
N -1.896900 -1.533398 0.124664
C 0.677210 -2.973991 -0.150339
O 2.812146 -1.250599 -0.265024
O 0.258851 2.606039 0.079229
C -2.801146 2.004173 0.400409
C 2.768057 1.428600 -0.165296
H -3.850115 -0.638879 0.322402
H 1.349375 -3.245945 -0.985670
H -0.330519 -3.400033 -0.303290
H 1.110261 -3.382039 0.786301
H -2.372814 2.720189 -0.324739
H -2.631373 2.409675 1.418308
H -3.888058 1.895736 0.227203
H 3.293934 1.217609 -1.116903
H 3.450113 1.157770 0.664572
H 2.488644 2.495410 -0.108335
----------------------------
CARTESIAN COORDINATES (A.U.)
----------------------------
NO LB ZA FRAG MASS X Y Z
0 N 7.0000 0 14.007 2.898712 1.243395 -0.153171
1 C 6.0000 0 12.011 3.215243 -1.406087 -0.274852
2 N 7.0000 0 14.007 1.026037 -2.886286 -0.149262
3 C 6.0000 0 12.011 0.583873 2.595823 0.103504
4 C 6.0000 0 12.011 -1.520698 0.883274 0.261503
5 C 6.0000 0 12.011 -1.294914 -1.738909 0.115361
6 N 7.0000 0 14.007 -4.091743 1.336577 0.468955
7 C 6.0000 0 12.011 -5.217805 -0.987041 0.455299
8 N 7.0000 0 14.007 -3.584622 -2.897703 0.235581
9 C 6.0000 0 12.011 1.279741 -5.620028 -0.284099
10 O 8.0000 0 15.999 5.314186 -2.363290 -0.500823
11 O 8.0000 0 15.999 0.489157 4.924700 0.149721
12 C 6.0000 0 12.011 -5.293400 3.787338 0.756663
13 C 6.0000 0 12.011 5.230870 2.699662 -0.312365
14 H 1.0000 0 1.008 -7.275663 -1.207307 0.609252
15 H 1.0000 0 1.008 2.549949 -6.133946 -1.862647
16 H 1.0000 0 1.008 -0.624591 -6.425131 -0.573136
17 H 1.0000 0 1.008 2.098089 -6.391128 1.485894
18 H 1.0000 0 1.008 -4.483968 5.140412 -0.613669
19 H 1.0000 0 1.008 -4.972573 4.553627 2.680214
20 H 1.0000 0 1.008 -7.347365 3.582421 0.429351
21 H 1.0000 0 1.008 6.224632 2.300947 -2.110641
22 H 1.0000 0 1.008 6.519769 2.187868 1.255860
23 H 1.0000 0 1.008 4.702856 4.715641 -0.204723
--------------------------------
INTERNAL COORDINATES (ANGSTROEM)
--------------------------------
N 0 0 0 0.000000000000 0.00000000 0.00000000
C 1 0 0 1.413483262146 0.00000000 0.00000000
N 2 1 0 1.400009577685 117.04816352 0.00000000
C 1 2 3 1.425189640720 127.17791683 0.48933195
C 4 1 2 1.438253156573 110.77362096 0.62841825
C 3 2 1 1.377214578965 119.74300509 359.15997723
N 5 4 1 1.385877942181 130.97431498 181.46403908
C 7 5 4 1.366405336267 105.78014309 177.92593526
N 8 7 5 1.335183379299 113.55478720 359.48909680
C 3 2 1 1.454601414633 118.53665070 179.63963338
O 2 1 3 1.226602661564 121.42344737 179.43314400
O 4 1 2 1.233649850468 122.57866664 181.28203897
C 7 5 4 1.452394519691 126.34702374 355.39479930
C 1 2 3 1.457401825206 114.92969871 180.48085061
H 8 7 5 1.098217820336 121.83958949 179.60907348
H 10 3 2 1.106139419426 109.73322209 312.85478683
H 10 3 2 1.104727639589 107.82677551 192.09394763
H 10 3 2 1.109653679849 111.12026044 72.29237818
H 13 7 5 1.105435701132 109.87446756 46.46644998
H 13 7 5 1.108771682060 110.84005648 287.40359431
H 13 7 5 1.105954509375 109.04526247 167.06617316
H 14 1 2 1.107528158891 110.54902054 59.39334965
H 14 1 2 1.107804467012 110.41324003 300.26560275
H 14 1 2 1.104264511751 107.07260264 179.68980318
---------------------------
INTERNAL COORDINATES (A.U.)
---------------------------
N 0 0 0 0.000000000000 0.00000000 0.00000000
C 1 0 0 2.671096260337 0.00000000 0.00000000
N 2 1 0 2.645634686692 117.04816352 0.00000000
C 1 2 3 2.693218109862 127.17791683 0.48933195
C 4 1 2 2.717904577171 110.77362096 0.62841825
C 3 2 1 2.602558381888 119.74300509 359.15997723
N 5 4 1 2.618929765765 130.97431498 181.46403908
C 7 5 4 2.582131873472 105.78014309 177.92593526
N 8 7 5 2.523130925439 113.55478720 359.48909680
C 3 2 1 2.748798307670 118.53665070 179.63963338
O 2 1 3 2.317943105494 121.42344737 179.43314400
O 4 1 2 2.331260362538 122.57866664 181.28203897
C 7 5 4 2.744627880624 126.34702374 355.39479930
C 1 2 3 2.754090316717 114.92969871 180.48085061
H 8 7 5 2.075330915827 121.83958949 179.60907348
H 10 3 2 2.090300568649 109.73322209 312.85478683
H 10 3 2 2.087632691397 107.82677551 192.09394763
H 10 3 2 2.096941558412 111.12026044 72.29237818
H 13 7 5 2.088970733799 109.87446756 46.46644998
H 13 7 5 2.095274824140 110.84005648 287.40359431
H 13 7 5 2.089951139293 109.04526247 167.06617316
H 14 1 2 2.092924905910 110.54902054 59.39334965
H 14 1 2 2.093447052587 110.41324003 300.26560275
H 14 1 2 2.086757506618 107.07260264 179.68980318
------------------------------------------------------------------------------
___
/ \ - 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 ... 246
Number of shells ... 114
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 ... 796
# of shells in Aux-J ... 260
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 = 114
=> 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 ... 6555
Shell pairs after pre-screening ... 5625
Total number of primitive shell pairs ... 24083
Primitive shell pairs kept ... 14140
la=0 lb=0: 1685 shell pairs
la=1 lb=0: 2038 shell pairs
la=1 lb=1: 648 shell pairs
la=2 lb=0: 717 shell pairs
la=2 lb=1: 448 shell pairs
la=2 lb=2: 89 shell pairs
Checking whether 4 symmetric matrices of dimension 246 fit in memory
:Max Core in MB = 4096.00
MB in use = 11.01
MB left = 4084.99
MB needed = 0.93
Data fit in memory = YES
Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.0 sec)
Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 924.671270773542 Eh
Diagonalization of the overlap matrix:
Smallest eigenvalue ... 6.242e-04
Time for diagonalization ... 0.006 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 ... 116117
Total number of batches ... 1826
Average number of points per batch ... 63
Average number of grid points per atom ... 4838
Grids setup in 1.2 sec
Initializing property integral containers ... done ( 0.0 sec)
SHARK setup successfully completed in 1.4 seconds
Maximum memory used throughout the entire STARTUP-calculation: 49.8 MB
Occupation numbers will be reassigned to an Aufbau configuration
**** ENERGY FILE WAS UPDATED (orca.en.tmp) ****
Finished Guess after 0.1 sec
Maximum memory used throughout the entire GUESS-calculation: 18.0 MB
----------------------------------------D-I-I-S--------------------------------------------
Iteration Energy (Eh) Delta-E RMSDP MaxDP DIISErr Damp Time(sec)
-------------------------------------------------------------------------------------------
*** Starting incremental Fock matrix formation ***
1 -679.1131937211586092 0.00e+00 7.95e-05 4.08e-03 1.33e-02 0.700 1.9
2 -679.1133929476271760 -1.99e-04 7.58e-05 3.74e-03 1.03e-02 0.700 1.5
***Turning on AO-DIIS***
3 -679.1135459965959171 -1.53e-04 5.99e-05 2.84e-03 7.48e-03 0.700 1.5
4 -679.1136545022417295 -1.09e-04 1.48e-04 6.83e-03 5.31e-03 0.000 1.4
*** Initializing SOSCF ***
---------------------------------------S-O-S-C-F--------------------------------------
Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec)
--------------------------------------------------------------------------------------
5 -679.1139084250786482 -2.54e-04 6.50e-06 1.81e-04 1.23e-04 1.5
*** Restarting incremental Fock matrix formation ***
6 -679.1139084638465420 -3.88e-08 1.34e-05 5.44e-04 5.68e-05 1.9
7 -679.1139075824092970 8.81e-07 1.03e-05 4.33e-04 1.93e-04 1.4
8 -679.1139085739495158 -9.92e-07 1.88e-06 5.70e-05 1.22e-05 1.4
9 -679.1139085600794942 1.39e-08 1.39e-06 4.90e-05 3.55e-05 1.3
10 -679.1139085784974441 -1.84e-08 5.97e-07 2.42e-05 2.59e-06 1.3
11 -679.1139085779860807 5.11e-10 3.89e-07 1.46e-05 4.63e-06 1.3
**** Energy Check signals convergence ****
*****************************************************
* SUCCESS *
* SCF CONVERGED AFTER 11 CYCLES *
*****************************************************
**** ENERGY FILE WAS UPDATED (orca.en.tmp) ****
----------------
TOTAL SCF ENERGY
----------------
Total Energy : -679.11390857943582 Eh -18479.62894 eV
Components:
Nuclear Repulsion : 924.67127077354155 Eh 25161.58447 eV
Electronic Energy : -1603.78517935297737 Eh -43641.21341 eV
One Electron Energy: -2759.10513373576896 Eh -75079.06763 eV
Two Electron Energy: 1155.31995438279159 Eh 31437.85423 eV
Virial components:
Potential Energy : -1351.65266899420931 Eh -36780.33900 eV
Kinetic Energy : 672.53876041477361 Eh 18300.71006 eV
Virial Ratio : 2.00977660850448
DFT components:
N(Alpha) : 51.000049619051 electrons
N(Beta) : 51.000049619051 electrons
N(Total) : 102.000099238102 electrons
E(X) : -87.625132587011 Eh
E(C) : -3.472613466663 Eh
E(XC) : -91.097746053673 Eh
---------------
SCF CONVERGENCE
---------------
Last Energy change ... -5.1136e-10 Tolerance : 1.0000e-08
Last MAX-Density change ... 1.4633e-05 Tolerance : 1.0000e-07
Last RMS-Density change ... 3.8906e-07 Tolerance : 5.0000e-09
Last DIIS Error ... 1.2323e-04 Tolerance : 5.0000e-07
Last Orbital Gradient ... 4.6329e-06 Tolerance : 1.0000e-05
Last Orbital Rotation ... 8.8243e-06 Tolerance : 1.0000e-05
Total SCF time: 0 days 0 hours 0 min 17 sec
Finished LeanSCF after 17.8 sec
Maximum memory used throughout the entire LEANSCF-calculation: 28.3 MB
-------------------------------------------------------------------------------
DFT DISPERSION CORRECTION
DFTD4 V3.4.0
-------------------------------------------------------------------------------
------------------------- ----------------
Dispersion correction -0.029389267
------------------------- ----------------
------------------------- --------------------
FINAL SINGLE POINT ENERGY -679.143297846886
------------------------- --------------------
------------------------------------------------------------------------------
ORCA SCF GRADIENT CALCULATION
------------------------------------------------------------------------------
Nuc. rep. gradient (SHARK) ... done ( 0.0 sec)
HCore & Overlap gradient (SHARK) ... done ( 0.5 sec)
Split-RIJ-J gradient (SHARK) ... done ( 2.5 sec)
XC gradient ... done ( 8.8 sec)
Dispersion correction ... done ( 0.0 sec)
-------------------
DISPERSION GRADIENT
-------------------
1 N : 0.000362067 0.000234456 -0.000022507
2 C : 0.000363890 -0.000152428 -0.000036592
3 N : 0.000148413 -0.000425851 -0.000029655
4 C : 0.000163148 0.000406771 -0.000001490
5 C : -0.000394556 0.000000282 0.000034487
6 C : -0.000615625 -0.000093995 0.000047484
7 N : -0.000350769 -0.000003413 0.000030227
8 C : 0.000031258 -0.000111879 -0.000005514
9 N : -0.000411232 -0.000312743 0.000017092
10 C : 0.000110795 -0.000558653 -0.000032964
11 O : 0.000439870 -0.000197733 -0.000049010
12 O : 0.000132152 0.000530754 -0.000005019
13 C : -0.000411291 0.000381770 0.000063305
14 C : 0.000439843 0.000281575 -0.000028544
15 H : -0.000094361 -0.000056170 0.000003941
16 H : 0.000030716 -0.000106342 -0.000027103
17 H : 0.000015692 -0.000128416 -0.000013874
18 H : 0.000031362 -0.000123038 0.000025566
19 H : -0.000087598 0.000098719 -0.000008248
20 H : -0.000094330 0.000093622 0.000051270
21 H : -0.000079786 0.000077090 0.000005149
22 H : 0.000099383 0.000047813 -0.000034552
23 H : 0.000104117 0.000045952 0.000020101
24 H : 0.000066840 0.000071856 -0.000003549
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 ... 0.0018135289
RMS gradient ... 0.0002137264
MAX gradient ... 0.0006156254
------------------
CARTESIAN GRADIENT
------------------
1 N : 0.001570065 0.001454854 -0.000629075
2 C : -0.001962162 0.001251255 0.000718441
3 N : 0.000410960 -0.001969130 -0.000141503
4 C : -0.000096612 -0.001607604 0.000937484
5 C : -0.001426444 -0.000366973 0.000448878
6 C : -0.000420694 0.000480173 -0.000103573
7 N : 0.001850387 0.000614949 -0.000509209
8 C : -0.000177394 0.000843251 0.000351888
9 N : 0.000591548 0.000423334 -0.000270723
10 C : 0.000480982 0.001453816 0.000095698
11 O : 0.000554411 -0.000176293 -0.000384257
12 O : -0.000295269 0.000556723 -0.000477881
13 C : 0.000351361 -0.000714623 -0.000116730
14 C : -0.000678462 -0.001643820 0.000073467
15 H : 0.000110929 -0.000762816 0.000032739
16 H : -0.000084041 -0.000042336 -0.000137246
17 H : -0.000090736 -0.000161491 -0.000038438
18 H : -0.000258067 -0.000366072 0.000190787
19 H : -0.000256388 0.000132320 -0.000110809
20 H : -0.000110790 -0.000003143 0.000137936
21 H : -0.000126606 0.000251804 -0.000030018
22 H : 0.000058644 0.000255680 -0.000071363
23 H : 0.000138350 -0.000013890 0.000216316
24 H : -0.000133971 0.000110030 -0.000182808
Difference to translation invariance:
: 0.0000000000 0.0000000000 -0.0000000000
Difference to rotation invariance:
: -0.0002414365 0.0001466362 -0.0003258833
Norm of the Cartesian gradient ... 0.0059460401
RMS gradient ... 0.0007007475
MAX gradient ... 0.0019691298
-------
TIMINGS
-------
Total SCF gradient time .... 11.746 sec
Densities .... 0.001 sec ( 0.0%)
One electron gradient .... 0.460 sec ( 3.9%)
RI-J Coulomb gradient .... 2.506 sec ( 21.3%)
XC gradient .... 8.751 sec ( 74.5%)
Maximum memory used throughout the entire SCFGRAD-calculation: 37.7 MB
------------------------------------------------------------------------------
ORCA GEOMETRY RELAXATION STEP
------------------------------------------------------------------------------
Reading the OPT-File .... done
Getting information on internals .... done
Copying old internal coords+grads .... done
Making the new internal coordinates .... (2022 redundants) done
Validating the new internal coordinates .... (2022 redundants) done
Calculating the B-matrix .... done
Calculating the G,G- and P matrices .... done
Transforming gradient to internals .... done
Projecting the internal gradient .... done
Number of atoms .... 24
Number of internal coordinates .... 119
Current Energy .... -679.143297847 Eh
Current gradient norm .... 0.005946040 Eh/bohr
Maximum allowed component of the step .... 0.300
Current trust radius .... 0.700
Updating the Hessian (BFGS) .... done
Forming the augmented Hessian .... done
Diagonalizing the augmented Hessian .... done
Last element of RFO vector .... 0.997820779
Lowest eigenvalues of augmented Hessian:
-0.000102181 0.000996939 0.006482837 0.013780826 0.015753662
Length of the computed step .... 0.066126618
The final length of the internal step .... 0.066126618
Converting the step to Cartesian space:
Initial RMS(Int)= 0.0060618172
Transforming coordinates:
Iter 0: RMS(Cart)= 0.0106500876 RMS(Int)= 0.9961115824
done
Storing new coordinates .... done
The predicted energy change is .... -0.000051314
Previously predicted energy change .... -0.000058768
Actually observed energy change .... -0.000077396
Ratio of predicted to observed change .... 1.316974854
New trust radius .... 0.700000000
.--------------------.
----------------------|Geometry convergence|-------------------------
Item value Tolerance Converged
---------------------------------------------------------------------
Energy change -0.0000773957 0.0000050000 NO
RMS gradient 0.0003481793 0.0001000000 NO
MAX gradient 0.0012653069 0.0003000000 NO
RMS step 0.0060618172 0.0020000000 NO
MAX step 0.0212898407 0.0040000000 NO
-------------------------------------------------------------------------
........................................................
Max(Bonds) 0.0028 Max(Angles) 0.37
Max(Dihed) 1.22 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,N 0) 1.4135 -0.000608 0.0010 1.4145
2. B(N 2,C 1) 1.4000 -0.000281 0.0001 1.4001
3. B(C 3,N 0) 1.4252 -0.000096 -0.0003 1.4249
4. B(C 4,C 3) 1.4383 -0.000340 0.0005 1.4387
5. B(C 5,C 4) 1.3949 -0.000352 0.0006 1.3954
6. B(C 5,N 2) 1.3772 0.000010 -0.0004 1.3768
7. B(N 6,C 4) 1.3859 -0.001265 0.0023 1.3882
8. B(C 7,N 6) 1.3664 0.000103 -0.0006 1.3658
9. B(N 8,C 7) 1.3352 -0.000188 0.0000 1.3352
10. B(N 8,C 5) 1.3595 -0.001010 0.0015 1.3610
11. B(C 9,N 2) 1.4546 -0.000882 0.0020 1.4566
12. B(O 10,C 1) 1.2266 0.000612 -0.0005 1.2261
13. B(O 11,C 3) 1.2336 0.000559 -0.0004 1.2332
14. B(C 12,N 6) 1.4524 -0.000254 0.0004 1.4528
15. B(C 13,N 0) 1.4574 -0.001205 0.0028 1.4602
16. B(H 14,C 7) 1.0982 -0.000027 0.0001 1.0984
17. B(H 15,C 9) 1.1061 0.000067 -0.0001 1.1060
18. B(H 16,C 9) 1.1047 0.000148 -0.0003 1.1044
19. B(H 17,C 9) 1.1097 0.000193 -0.0004 1.1092
20. B(H 18,C 12) 1.1054 0.000056 -0.0001 1.1053
21. B(H 19,C 12) 1.1088 0.000108 -0.0002 1.1086
22. B(H 20,C 12) 1.1060 0.000106 -0.0002 1.1058
23. B(H 21,C 13) 1.1075 0.000036 0.0002 1.1077
24. B(H 22,C 13) 1.1078 0.000252 -0.0008 1.1070
25. B(H 23,C 13) 1.1043 0.000133 -0.0002 1.1041
26. A(C 3,N 0,C 13) 117.89 0.001107 -0.37 117.52
27. A(C 1,N 0,C 13) 114.93 -0.000424 0.09 115.02
28. A(C 1,N 0,C 3) 127.18 -0.000683 0.29 127.47
29. A(N 0,C 1,N 2) 117.05 0.000914 -0.25 116.79
30. A(N 0,C 1,O 10) 121.42 -0.000542 0.19 121.61
31. A(N 2,C 1,O 10) 121.53 -0.000374 0.16 121.69
32. A(C 1,N 2,C 9) 118.54 0.000308 -0.15 118.38
33. A(C 1,N 2,C 5) 119.74 -0.000693 0.26 120.00
34. A(C 5,N 2,C 9) 121.72 0.000386 -0.12 121.60
35. A(N 0,C 3,C 4) 110.77 0.000306 -0.12 110.65
36. A(N 0,C 3,O 11) 122.58 0.000110 0.01 122.59
37. A(C 4,C 3,O 11) 126.64 -0.000420 0.13 126.77
38. A(C 3,C 4,N 6) 130.97 -0.000313 0.07 131.05
39. A(C 3,C 4,C 5) 123.87 -0.000086 0.04 123.91
40. A(C 5,C 4,N 6) 105.11 0.000394 -0.10 105.01
41. A(N 2,C 5,C 4) 121.37 0.000241 -0.08 121.30
42. A(C 4,C 5,N 8) 111.70 -0.000065 0.05 111.76
43. A(N 2,C 5,N 8) 126.92 -0.000176 0.03 126.95
44. A(C 7,N 6,C 12) 127.82 -0.000275 0.10 127.92
45. A(C 4,N 6,C 12) 126.35 0.000504 -0.12 126.23
46. A(C 4,N 6,C 7) 105.78 -0.000233 0.02 105.80
47. A(N 8,C 7,H 14) 124.61 -0.000741 0.20 124.81
48. A(N 6,C 7,H 14) 121.84 0.000858 -0.29 121.55
49. A(N 6,C 7,N 8) 113.55 -0.000117 0.09 113.64
50. A(C 5,N 8,C 7) 103.85 0.000019 -0.06 103.79
51. A(H 15,C 9,H 17) 108.05 0.000064 -0.11 107.95
52. A(N 2,C 9,H 17) 111.12 0.000448 -0.19 110.93
53. A(H 15,C 9,H 16) 110.79 -0.000140 0.09 110.88
54. A(N 2,C 9,H 16) 107.83 -0.000016 0.01 107.83
55. A(H 16,C 9,H 17) 109.33 -0.000360 0.18 109.51
56. A(N 2,C 9,H 15) 109.73 0.000003 0.02 109.75
57. A(H 19,C 12,H 20) 109.28 -0.000166 0.09 109.37
58. A(H 18,C 12,H 20) 109.97 -0.000345 0.15 110.13
59. A(N 6,C 12,H 20) 109.05 0.000270 -0.10 108.95
60. A(H 18,C 12,H 19) 107.82 -0.000001 -0.04 107.78
61. A(N 6,C 12,H 19) 110.84 -0.000039 0.01 110.85
62. A(N 6,C 12,H 18) 109.87 0.000270 -0.11 109.77
63. A(H 21,C 13,H 23) 110.40 -0.000217 0.08 110.47
64. A(N 0,C 13,H 23) 107.07 -0.000238 0.07 107.15
65. A(H 21,C 13,H 22) 107.74 -0.000010 -0.07 107.67
66. A(N 0,C 13,H 22) 110.41 0.000068 -0.07 110.35
67. A(H 22,C 13,H 23) 110.69 0.000112 0.05 110.74
68. A(N 0,C 13,H 21) 110.55 0.000290 -0.05 110.50
69. D(N 2,C 1,N 0,C 13) -179.52 0.000110 0.03 -179.49
70. D(O 10,C 1,N 0,C 3) 179.92 -0.000113 0.33 180.25
71. D(O 10,C 1,N 0,C 13) -0.09 -0.000171 0.50 0.41
72. D(N 2,C 1,N 0,C 3) 0.49 0.000168 -0.13 0.36
73. D(C 5,N 2,C 1,O 10) 179.73 0.000211 -0.45 179.28
74. D(C 5,N 2,C 1,N 0) -0.84 -0.000071 0.01 -0.83
75. D(C 9,N 2,C 1,N 0) 179.64 -0.000136 0.50 180.14
76. D(C 9,N 2,C 1,O 10) 0.21 0.000146 0.04 0.24
77. D(O 11,C 3,N 0,C 13) 1.29 0.000271 -0.87 0.42
78. D(O 11,C 3,N 0,C 1) -178.72 0.000212 -0.69 -179.40
79. D(C 4,C 3,N 0,C 1) 0.63 -0.000150 0.06 0.69
80. D(C 4,C 3,N 0,C 13) -179.36 -0.000090 -0.12 -179.48
81. D(N 6,C 4,C 3,N 0) -178.54 0.000202 -0.52 -179.05
82. D(C 5,C 4,C 3,O 11) 177.82 -0.000318 0.88 178.70
83. D(C 5,C 4,C 3,N 0) -1.49 0.000057 0.10 -1.39
84. D(N 6,C 4,C 3,O 11) 0.78 -0.000173 0.27 1.04
85. D(N 8,C 5,C 4,N 6) -0.31 -0.000082 0.17 -0.14
86. D(N 8,C 5,C 4,C 3) -178.00 0.000046 -0.31 -178.31
87. D(N 2,C 5,C 4,C 3) 1.26 0.000014 -0.22 1.05
88. D(N 8,C 5,N 2,C 9) -1.33 0.000015 -0.20 -1.53
89. D(N 2,C 5,C 4,N 6) 178.95 -0.000114 0.27 179.22
90. D(N 8,C 5,N 2,C 1) 179.17 -0.000052 0.29 179.46
91. D(C 4,C 5,N 2,C 9) 179.53 0.000051 -0.32 179.21
92. D(C 4,C 5,N 2,C 1) 0.03 -0.000016 0.17 0.20
93. D(C 12,N 6,C 4,C 5) 177.94 0.000064 -0.17 177.77
94. D(C 12,N 6,C 4,C 3) -4.61 -0.000067 0.36 -4.24
95. D(C 7,N 6,C 4,C 5) 0.47 0.000153 -0.41 0.06
96. D(C 7,N 6,C 4,C 3) 177.93 0.000021 0.13 178.06
97. D(H 14,C 7,N 6,C 4) 179.61 -0.000081 0.24 179.85
98. D(N 8,C 7,N 6,C 12) -177.93 -0.000121 0.29 -177.64
99. D(N 8,C 7,N 6,C 4) -0.51 -0.000185 0.52 0.01
100. D(H 14,C 7,N 6,C 12) 2.19 -0.000017 0.01 2.20
101. D(C 5,N 8,C 7,H 14) -179.81 0.000028 -0.15 -179.96
102. D(C 5,N 8,C 7,N 6) 0.31 0.000132 -0.42 -0.11
103. D(C 7,N 8,C 5,C 4) 0.01 -0.000028 0.16 0.17
104. D(C 7,N 8,C 5,N 2) -179.20 0.000002 0.05 -179.15
105. D(H 17,C 9,N 2,C 1) 72.29 0.000328 -1.22 71.07
106. D(H 16,C 9,N 2,C 5) 12.58 0.000081 -0.63 11.96
107. D(H 16,C 9,N 2,C 1) -167.91 0.000142 -1.10 -169.01
108. D(H 15,C 9,N 2,C 5) 133.34 -0.000097 -0.50 132.84
109. D(H 15,C 9,N 2,C 1) -47.15 -0.000036 -0.98 -48.12
110. D(H 20,C 12,N 6,C 4) 167.07 0.000034 -0.15 166.92
111. D(H 19,C 12,N 6,C 7) 104.32 -0.000122 0.18 104.50
112. D(H 19,C 12,N 6,C 4) -72.60 -0.000022 -0.10 -72.69
113. D(H 18,C 12,N 6,C 7) -136.62 0.000024 0.06 -136.56
114. D(H 18,C 12,N 6,C 4) 46.47 0.000124 -0.21 46.25
115. D(H 23,C 13,N 0,C 1) 179.69 -0.000112 0.85 180.54
116. D(H 22,C 13,N 0,C 3) 120.26 -0.000136 1.08 121.34
117. D(H 22,C 13,N 0,C 1) -59.73 -0.000083 0.92 -58.82
118. D(H 21,C 13,N 0,C 3) -120.61 0.000079 0.91 -119.71
119. D(H 21,C 13,N 0,C 1) 59.39 0.000131 0.75 60.14
----------------------------------------------------------------------------
Geometry step timings:
Preparation and reading OPT file: 0.000 s ( 0.742 %)
Internal coordinates : 0.000 s ( 0.873 %)
B/P matrices and projection : 0.002 s (36.556 %)
Hessian update/contruction : 0.000 s ( 9.777 %)
Making the step : 0.001 s (29.201 %)
Converting the step to Cartesian: 0.000 s ( 3.121 %)
Storing new data : 0.000 s ( 0.982 %)
Checking convergence : 0.000 s ( 1.331 %)
Final printing : 0.001 s (17.394 %)
Total time : 0.005 s
Time for energy+gradient : 31.180 s
Time for complete geometry iter : 31.213 s
*************************************************************
* GEOMETRY OPTIMIZATION CYCLE 12 *
*************************************************************
---------------------------------
CARTESIAN COORDINATES (ANGSTROEM)
---------------------------------
N 1.533329 0.655246 -0.082552
C 1.703781 -0.747352 -0.148685
N 0.542434 -1.526663 -0.084229
C 0.310141 1.374049 0.049961
C -0.804508 0.467806 0.130163
C -0.685957 -0.920564 0.054817
N -2.167127 0.706473 0.245767
C -2.762309 -0.522783 0.234278
N -1.898651 -1.534790 0.121515
C 0.676198 -2.975776 -0.146416
O 2.814325 -1.255001 -0.259202
O 0.264373 2.605858 0.088001
C -2.801426 2.004148 0.401930
C 2.766978 1.432079 -0.165168
H -3.851991 -0.634512 0.314977
H 1.338930 -3.254181 -0.987012
H -0.333048 -3.403043 -0.282639
H 1.123685 -3.372891 0.787603
H -2.371550 2.719992 -0.322333
H -2.628695 2.407722 1.419864
H -3.888334 1.895500 0.230104
H 3.286688 1.233867 -1.123065
H 3.454980 1.150192 0.654970
H 2.486354 2.497323 -0.091348
----------------------------
CARTESIAN COORDINATES (A.U.)
----------------------------
NO LB ZA FRAG MASS X Y Z
0 N 7.0000 0 14.007 2.897572 1.238235 -0.156000
1 C 6.0000 0 12.011 3.219680 -1.412290 -0.280974
2 N 7.0000 0 14.007 1.025051 -2.884976 -0.159169
3 C 6.0000 0 12.011 0.586082 2.596576 0.094413
4 C 6.0000 0 12.011 -1.520300 0.884025 0.245973
5 C 6.0000 0 12.011 -1.296271 -1.739614 0.103588
6 N 7.0000 0 14.007 -4.095277 1.335041 0.464432
7 C 6.0000 0 12.011 -5.220008 -0.987917 0.442721
8 N 7.0000 0 14.007 -3.587931 -2.900333 0.229630
9 C 6.0000 0 12.011 1.277830 -5.623402 -0.276687
10 O 8.0000 0 15.999 5.318304 -2.371608 -0.489820
11 O 8.0000 0 15.999 0.499592 4.924358 0.166297
12 C 6.0000 0 12.011 -5.293928 3.787290 0.759538
13 C 6.0000 0 12.011 5.228830 2.706237 -0.312123
14 H 1.0000 0 1.008 -7.279209 -1.199053 0.595220
15 H 1.0000 0 1.008 2.530211 -6.149510 -1.865183
16 H 1.0000 0 1.008 -0.629369 -6.430818 -0.534110
17 H 1.0000 0 1.008 2.123458 -6.373839 1.488354
18 H 1.0000 0 1.008 -4.481579 5.140041 -0.609121
19 H 1.0000 0 1.008 -4.967514 4.549935 2.683154
20 H 1.0000 0 1.008 -7.347886 3.581977 0.434834
21 H 1.0000 0 1.008 6.210941 2.331670 -2.122286
22 H 1.0000 0 1.008 6.528967 2.173548 1.237713
23 H 1.0000 0 1.008 4.698528 4.719256 -0.172623
--------------------------------
INTERNAL COORDINATES (ANGSTROEM)
--------------------------------
N 0 0 0 0.000000000000 0.00000000 0.00000000
C 1 0 0 1.414463276401 0.00000000 0.00000000
N 2 1 0 1.400074768045 116.73346055 0.00000000
C 1 2 3 1.424930313904 127.44569112 0.35847001
C 4 1 2 1.438802070623 110.63883807 0.70276043
C 3 2 1 1.376820527213 119.97888532 359.16591010
N 5 4 1 1.388184816824 131.05560251 180.94883229
C 7 5 4 1.365812646673 105.80162394 178.06222363
N 8 7 5 1.335207639770 113.64058860 0.02415355
C 3 2 1 1.456601414859 118.39969748 180.12150540
O 2 1 3 1.226062925378 121.59703342 179.88667902
O 4 1 2 1.233246416366 122.58745510 180.60483644
C 7 5 4 1.452818193876 126.23348931 355.76329231
C 1 2 3 1.460199978468 115.02960391 180.52807220
H 8 7 5 1.098363590253 121.55126753 179.85880567
H 10 3 2 1.106039718386 109.74849367 311.87254170
H 10 3 2 1.104396268788 107.83239073 190.98731578
H 10 3 2 1.109205214995 110.93289531 71.07105664
H 13 7 5 1.105343802216 109.76940035 46.25199507
H 13 7 5 1.108556468443 110.84561121 287.30445744
H 13 7 5 1.105756026152 108.94680085 166.91399667
H 14 1 2 1.107679728137 110.49481735 60.14184518
H 14 1 2 1.106993136604 110.34611255 301.18193351
H 14 1 2 1.104057737152 107.14430090 180.54163389
---------------------------
INTERNAL COORDINATES (A.U.)
---------------------------
N 0 0 0 0.000000000000 0.00000000 0.00000000
C 1 0 0 2.672948218887 0.00000000 0.00000000
N 2 1 0 2.645757878617 116.73346055 0.00000000
C 1 2 3 2.692728053201 127.44569112 0.35847001
C 4 1 2 2.718941874396 110.63883807 0.70276043
C 3 2 1 2.601813731993 119.97888532 359.16591010
N 5 4 1 2.623289127065 131.05560251 180.94883229
C 7 5 4 2.581011852458 105.80162394 178.06222363
N 8 7 5 2.523176771084 113.64058860 0.02415355
C 3 2 1 2.752577760366 118.39969748 180.12150540
O 2 1 3 2.316923151919 121.59703342 179.88667902
O 4 1 2 2.330497982572 122.58745510 180.60483644
C 7 5 4 2.745428508803 126.23348931 355.76329231
C 1 2 3 2.759378060063 115.02960391 180.52807220
H 8 7 5 2.075606381048 121.55126753 179.85880567
H 10 3 2 2.090112160989 109.74849367 311.87254170
H 10 3 2 2.087006491334 107.83239073 190.98731578
H 10 3 2 2.096094082658 110.93289531 71.07105664
H 13 7 5 2.088797070016 109.76940035 46.25199507
H 13 7 5 2.094868129345 110.84561121 287.30445744
H 13 7 5 2.089576060361 108.94680085 166.91399667
H 14 1 2 2.093211330274 110.49481735 60.14184518
H 14 1 2 2.091913860311 110.34611255 301.18193351
H 14 1 2 2.086366759254 107.14430090 180.54163389
------------------------------------------------------------------------------
___
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/ \ \ | |__| | / /\ \ | |_| | | |/ /
| | | | __ | / /__\ \ | / | \
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\___/ |_| |_| |__| |__| |_| \__\ |__| \__/
- O R C A' S B I G F R I E N D -
&
- I N T E G R A L F E E D E R -
v1 FN, 2020, v2 2021, v3 2022-2024
------------------------------------------------------------------------------
----------------------
SHARK INTEGRAL PACKAGE
----------------------
Number of atoms ... 24
Number of basis functions ... 246
Number of shells ... 114
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 ... 796
# of shells in Aux-J ... 260
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 = 114
=> 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 ... 6555
Shell pairs after pre-screening ... 5625
Total number of primitive shell pairs ... 24083
Primitive shell pairs kept ... 14141
la=0 lb=0: 1685 shell pairs
la=1 lb=0: 2038 shell pairs
la=1 lb=1: 648 shell pairs
la=2 lb=0: 717 shell pairs
la=2 lb=1: 448 shell pairs
la=2 lb=2: 89 shell pairs
Checking whether 4 symmetric matrices of dimension 246 fit in memory
:Max Core in MB = 4096.00
MB in use = 11.01
MB left = 4084.99
MB needed = 0.93
Data fit in memory = YES
Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.0 sec)
Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 924.358116748008 Eh
Diagonalization of the overlap matrix:
Smallest eigenvalue ... 6.235e-04
Time for diagonalization ... 0.006 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 ... 116115
Total number of batches ... 1827
Average number of points per batch ... 63
Average number of grid points per atom ... 4838
Grids setup in 1.2 sec
Initializing property integral containers ... done ( 0.0 sec)
SHARK setup successfully completed in 1.4 seconds
Maximum memory used throughout the entire STARTUP-calculation: 49.8 MB
Occupation numbers will be reassigned to an Aufbau configuration
**** ENERGY FILE WAS UPDATED (orca.en.tmp) ****
Finished Guess after 0.1 sec
Maximum memory used throughout the entire GUESS-calculation: 18.0 MB
----------------------------------------D-I-I-S--------------------------------------------
Iteration Energy (Eh) Delta-E RMSDP MaxDP DIISErr Damp Time(sec)
-------------------------------------------------------------------------------------------
*** Starting incremental Fock matrix formation ***
1 -679.1136825612355779 0.00e+00 5.29e-05 1.65e-03 5.32e-03 0.700 1.9
2 -679.1137610890956466 -7.85e-05 4.87e-05 1.53e-03 4.10e-03 0.700 1.5
***Turning on AO-DIIS***
*** Initializing SOSCF ***
---------------------------------------S-O-S-C-F--------------------------------------
Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec)
--------------------------------------------------------------------------------------
3 -679.1138209163385682 -5.98e-05 1.24e-04 3.87e-03 2.98e-03 1.5
*** Restarting incremental Fock matrix formation ***
4 -679.1139596457416019 -1.39e-04 5.82e-05 2.03e-03 2.16e-04 2.0
5 -679.1139410836707384 1.86e-05 4.56e-05 1.61e-03 7.82e-04 1.5
6 -679.1139618982357433 -2.08e-05 9.41e-06 3.98e-04 5.38e-05 1.5
7 -679.1139614514360119 4.47e-07 6.94e-06 3.05e-04 1.68e-04 1.4
8 -679.1139619612457636 -5.10e-07 3.72e-06 1.44e-04 2.56e-05 1.4
9 -679.1139619045701465 5.67e-08 2.49e-06 9.77e-05 4.92e-05 1.4
10 -679.1139619780200292 -7.34e-08 5.00e-07 1.97e-05 3.41e-06 1.4
11 -679.1139619820215785 -4.00e-09 3.11e-07 1.45e-05 6.39e-06 1.3
**** Energy Check signals convergence ****
*****************************************************
* SUCCESS *
* SCF CONVERGED AFTER 11 CYCLES *
*****************************************************
**** ENERGY FILE WAS UPDATED (orca.en.tmp) ****
----------------
TOTAL SCF ENERGY
----------------
Total Energy : -679.11396198101681 Eh -18479.63039 eV
Components:
Nuclear Repulsion : 924.35811674800755 Eh 25153.06311 eV
Electronic Energy : -1603.47207872902436 Eh -43632.69351 eV
One Electron Energy: -2758.48480913336243 Eh -75062.18774 eV
Two Electron Energy: 1155.01273040433807 Eh 31429.49424 eV
Virial components:
Potential Energy : -1351.64026878115305 Eh -36780.00157 eV
Kinetic Energy : 672.52630680013624 Eh 18300.37118 eV
Virial Ratio : 2.00979538661056
DFT components:
N(Alpha) : 51.000053909941 electrons
N(Beta) : 51.000053909941 electrons
N(Total) : 102.000107819882 electrons
E(X) : -87.622041700989 Eh
E(C) : -3.472300099412 Eh
E(XC) : -91.094341800401 Eh
---------------
SCF CONVERGENCE
---------------
Last Energy change ... 4.0015e-09 Tolerance : 1.0000e-08
Last MAX-Density change ... 1.4510e-05 Tolerance : 1.0000e-07
Last RMS-Density change ... 3.1056e-07 Tolerance : 5.0000e-09
Last DIIS Error ... 2.9822e-03 Tolerance : 5.0000e-07
Last Orbital Gradient ... 6.3944e-06 Tolerance : 1.0000e-05
Last Orbital Rotation ... 8.4562e-06 Tolerance : 1.0000e-05
Total SCF time: 0 days 0 hours 0 min 18 sec
Finished LeanSCF after 18.1 sec
Maximum memory used throughout the entire LEANSCF-calculation: 28.4 MB
-------------------------------------------------------------------------------
DFT DISPERSION CORRECTION
DFTD4 V3.4.0
-------------------------------------------------------------------------------
------------------------- ----------------
Dispersion correction -0.029378677
------------------------- ----------------
------------------------- --------------------
FINAL SINGLE POINT ENERGY -679.143340657603
------------------------- --------------------
------------------------------------------------------------------------------
ORCA SCF GRADIENT CALCULATION
------------------------------------------------------------------------------
Nuc. rep. gradient (SHARK) ... done ( 0.0 sec)
HCore & Overlap gradient (SHARK) ... done ( 0.5 sec)
Split-RIJ-J gradient (SHARK) ... done ( 2.5 sec)
XC gradient ... done ( 8.8 sec)
Dispersion correction ... done ( 0.0 sec)
-------------------
DISPERSION GRADIENT
-------------------
1 N : 0.000361601 0.000233866 -0.000022652
2 C : 0.000364910 -0.000153705 -0.000037217
3 N : 0.000148685 -0.000425201 -0.000030866
4 C : 0.000164212 0.000407180 -0.000002511
5 C : -0.000386599 0.000005466 0.000032242
6 C : -0.000604877 -0.000098490 0.000044757
7 N : -0.000352996 -0.000001195 0.000029939
8 C : 0.000013924 -0.000113153 -0.000005703
9 N : -0.000411895 -0.000314461 0.000016517
10 C : 0.000110970 -0.000558279 -0.000031148
11 O : 0.000439754 -0.000198940 -0.000046847
12 O : 0.000133808 0.000530246 -0.000002182
13 C : -0.000411337 0.000381884 0.000064113
14 C : 0.000438514 0.000282789 -0.000028435
15 H : -0.000094716 -0.000055985 0.000003772
16 H : 0.000030486 -0.000106736 -0.000027233
17 H : 0.000015623 -0.000128379 -0.000012986
18 H : 0.000031565 -0.000122486 0.000025653
19 H : -0.000087798 0.000098793 -0.000007956
20 H : -0.000094332 0.000093556 0.000051597
21 H : -0.000079598 0.000077057 0.000005473
22 H : 0.000099560 0.000048785 -0.000035061
23 H : 0.000104006 0.000045634 0.000019827
24 H : 0.000066529 0.000071753 -0.000003092
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 ... 0.0018091150
RMS gradient ... 0.0002132062
MAX gradient ... 0.0006048775
------------------
CARTESIAN GRADIENT
------------------
1 N : -0.000779589 0.000000914 0.000316205
2 C : -0.000303592 -0.000271354 -0.000358988
3 N : -0.000001383 0.000358007 0.000091444
4 C : 0.000395638 -0.000051588 -0.000737249
5 C : 0.000519139 -0.000126637 0.000138155
6 C : 0.000095284 -0.000167312 -0.000055372
7 N : -0.000256440 0.000172954 0.000375229
8 C : 0.000045763 0.000584027 -0.000688216
9 N : -0.000327294 -0.000327821 0.000483610
10 C : 0.000175031 0.000223074 -0.000024446
11 O : 0.000401061 -0.000187605 0.000092604
12 O : 0.000133630 0.000133781 0.000236041
13 C : 0.000053654 -0.000135526 0.000180464
14 C : 0.000026140 -0.000108395 0.000213775
15 H : 0.000009206 -0.000269220 -0.000027019
16 H : 0.000008360 0.000003473 0.000064598
17 H : -0.000001323 -0.000085617 0.000009481
18 H : -0.000166983 -0.000143556 0.000005577
19 H : -0.000029530 -0.000020476 -0.000020440
20 H : -0.000051697 0.000052379 -0.000017317
21 H : 0.000013158 -0.000023751 -0.000005390
22 H : 0.000099142 0.000122954 -0.000023676
23 H : -0.000035897 0.000099102 -0.000186075
24 H : -0.000021477 0.000168194 -0.000062998
Difference to translation invariance:
: 0.0000000000 -0.0000000000 0.0000000000
Difference to rotation invariance:
: -0.0002156197 0.0001225565 -0.0003446179
Norm of the Cartesian gradient ... 0.0021030656
RMS gradient ... 0.0002478487
MAX gradient ... 0.0007795893
-------
TIMINGS
-------
Total SCF gradient time .... 11.859 sec
Densities .... 0.001 sec ( 0.0%)
One electron gradient .... 0.454 sec ( 3.8%)
RI-J Coulomb gradient .... 2.529 sec ( 21.3%)
XC gradient .... 8.849 sec ( 74.6%)
Maximum memory used throughout the entire SCFGRAD-calculation: 37.7 MB
------------------------------------------------------------------------------
ORCA GEOMETRY RELAXATION STEP
------------------------------------------------------------------------------
Reading the OPT-File .... done
Getting information on internals .... done
Copying old internal coords+grads .... done
Making the new internal coordinates .... (2022 redundants) done
Validating the new internal coordinates .... (2022 redundants) done
Calculating the B-matrix .... done
Calculating the G,G- and P matrices .... done
Transforming gradient to internals .... done
Projecting the internal gradient .... done
Number of atoms .... 24
Number of internal coordinates .... 119
Current Energy .... -679.143340658 Eh
Current gradient norm .... 0.002103066 Eh/bohr
Maximum allowed component of the step .... 0.300
Current trust radius .... 0.700
Updating the Hessian (BFGS) .... done
Forming the augmented Hessian .... done
Diagonalizing the augmented Hessian .... done
Last element of RFO vector .... 0.998820471
Lowest eigenvalues of augmented Hessian:
-0.000017419 0.000964205 0.006506611 0.012774942 0.015748127
Length of the computed step .... 0.048613159
The final length of the internal step .... 0.048613159
Converting the step to Cartesian space:
Initial RMS(Int)= 0.0044563610
Transforming coordinates:
Iter 0: RMS(Cart)= 0.0088879952 RMS(Int)= 0.0044556251
done
Storing new coordinates .... done
The predicted energy change is .... -0.000008730
Previously predicted energy change .... -0.000051314
Actually observed energy change .... -0.000042811
Ratio of predicted to observed change .... 0.834291442
New trust radius .... 0.700000000
.--------------------.
----------------------|Geometry convergence|-------------------------
Item value Tolerance Converged
---------------------------------------------------------------------
Energy change -0.0000428107 0.0000050000 NO
RMS gradient 0.0001427648 0.0001000000 NO
MAX gradient 0.0005589237 0.0003000000 NO
RMS step 0.0044563610 0.0020000000 NO
MAX step 0.0177458013 0.0040000000 NO
-------------------------------------------------------------------------
........................................................
Max(Bonds) 0.0006 Max(Angles) 0.09
Max(Dihed) 1.02 Max(Improp) 0.00
---------------------------------------------------------------------
The optimization has not yet converged - more geometry cycles are needed
---------------------------------------------------------------------------
Redundant Internal Coordinates
(Angstroem and degrees)
Definition Value dE/dq Step New-Value
----------------------------------------------------------------------------
1. B(C 1,N 0) 1.4145 0.000270 -0.0002 1.4143
2. B(N 2,C 1) 1.4001 -0.000111 0.0001 1.4002
3. B(C 3,N 0) 1.4249 -0.000559 0.0006 1.4255
4. B(C 4,C 3) 1.4388 0.000031 0.0000 1.4388
5. B(C 5,C 4) 1.3955 0.000114 -0.0000 1.3954
6. B(C 5,N 2) 1.3768 -0.000051 0.0000 1.3768
7. B(N 6,C 4) 1.3882 0.000368 -0.0001 1.3881
8. B(C 7,N 6) 1.3658 -0.000057 0.0000 1.3658
9. B(N 8,C 7) 1.3352 0.000057 -0.0000 1.3352
10. B(N 8,C 5) 1.3610 0.000246 -0.0001 1.3610
11. B(C 9,N 2) 1.4566 -0.000000 0.0001 1.4567
12. B(O 10,C 1) 1.2261 0.000433 -0.0002 1.2258
13. B(O 11,C 3) 1.2332 0.000136 -0.0001 1.2332
14. B(C 12,N 6) 1.4528 -0.000098 0.0001 1.4530
15. B(C 13,N 0) 1.4602 0.000212 -0.0000 1.4602
16. B(H 14,C 7) 1.0984 0.000016 -0.0000 1.0983
17. B(H 15,C 9) 1.1060 -0.000041 0.0001 1.1061
18. B(H 16,C 9) 1.1044 0.000031 -0.0001 1.1043
19. B(H 17,C 9) 1.1092 -0.000013 -0.0001 1.1091
20. B(H 18,C 12) 1.1053 -0.000014 0.0000 1.1053
21. B(H 19,C 12) 1.1086 -0.000006 -0.0000 1.1085
22. B(H 20,C 12) 1.1058 -0.000008 -0.0000 1.1057
23. B(H 21,C 13) 1.1077 0.000041 0.0001 1.1078
24. B(H 22,C 13) 1.1070 -0.000184 0.0001 1.1071
25. B(H 23,C 13) 1.1041 0.000166 -0.0002 1.1038
26. A(C 3,N 0,C 13) 117.52 -0.000521 0.07 117.59
27. A(C 1,N 0,C 13) 115.03 0.000292 -0.06 114.97
28. A(C 1,N 0,C 3) 127.45 0.000229 -0.01 127.43
29. A(N 0,C 1,N 2) 116.73 -0.000189 0.01 116.75
30. A(N 0,C 1,O 10) 121.60 0.000096 -0.01 121.58
31. A(N 2,C 1,O 10) 121.67 0.000093 -0.00 121.67
32. A(C 1,N 2,C 9) 118.40 -0.000066 -0.01 118.39
33. A(C 1,N 2,C 5) 119.98 0.000111 -0.01 119.97
34. A(C 5,N 2,C 9) 121.61 -0.000044 0.01 121.62
35. A(N 0,C 3,C 4) 110.64 -0.000086 -0.00 110.64
36. A(N 0,C 3,O 11) 122.59 -0.000090 0.02 122.61
37. A(C 4,C 3,O 11) 126.77 0.000176 -0.02 126.75
38. A(C 3,C 4,N 6) 131.06 -0.000006 0.00 131.06
39. A(C 3,C 4,C 5) 123.91 0.000067 -0.00 123.90
40. A(C 5,C 4,N 6) 105.01 -0.000061 -0.00 105.00
41. A(N 2,C 5,C 4) 121.28 -0.000132 0.00 121.29
42. A(C 4,C 5,N 8) 111.76 0.000027 -0.00 111.75
43. A(N 2,C 5,N 8) 126.96 0.000105 -0.00 126.95
44. A(C 7,N 6,C 12) 127.92 -0.000159 0.02 127.94
45. A(C 4,N 6,C 12) 126.23 0.000208 -0.03 126.20
46. A(C 4,N 6,C 7) 105.80 -0.000046 0.01 105.81
47. A(N 8,C 7,H 14) 124.81 -0.000362 0.06 124.87
48. A(N 6,C 7,H 14) 121.55 0.000205 -0.05 121.50
49. A(N 6,C 7,N 8) 113.64 0.000157 -0.02 113.63
50. A(C 5,N 8,C 7) 103.79 -0.000078 0.01 103.80
51. A(H 15,C 9,H 17) 107.95 -0.000005 -0.02 107.92
52. A(N 2,C 9,H 17) 110.93 0.000195 -0.05 110.88
53. A(H 15,C 9,H 16) 110.88 -0.000028 0.00 110.88
54. A(N 2,C 9,H 16) 107.83 0.000046 -0.01 107.82
55. A(H 16,C 9,H 17) 109.51 -0.000205 0.07 109.58
56. A(N 2,C 9,H 15) 109.75 -0.000002 0.02 109.77
57. A(H 19,C 12,H 20) 109.37 -0.000037 0.01 109.38
58. A(H 18,C 12,H 20) 110.13 0.000009 0.02 110.14
59. A(N 6,C 12,H 20) 108.95 -0.000075 0.01 108.95
60. A(H 18,C 12,H 19) 107.78 -0.000013 -0.01 107.77
61. A(N 6,C 12,H 19) 110.85 0.000126 -0.02 110.83
62. A(N 6,C 12,H 18) 109.77 -0.000009 -0.01 109.76
63. A(H 21,C 13,H 23) 110.47 -0.000140 -0.02 110.45
64. A(N 0,C 13,H 23) 107.14 -0.000031 -0.01 107.13
65. A(H 21,C 13,H 22) 107.67 -0.000118 -0.01 107.66
66. A(N 0,C 13,H 22) 110.35 0.000142 -0.06 110.29
67. A(H 22,C 13,H 23) 110.74 -0.000030 0.09 110.83
68. A(N 0,C 13,H 21) 110.49 0.000182 0.02 110.51
69. D(N 2,C 1,N 0,C 13) -179.47 -0.000037 -0.04 -179.51
70. D(O 10,C 1,N 0,C 3) -179.75 0.000053 -0.20 -179.96
71. D(O 10,C 1,N 0,C 13) 0.41 0.000061 -0.11 0.30
72. D(N 2,C 1,N 0,C 3) 0.36 -0.000045 -0.13 0.23
73. D(C 5,N 2,C 1,O 10) 179.28 -0.000082 0.16 179.44
74. D(C 5,N 2,C 1,N 0) -0.83 0.000016 0.09 -0.75
75. D(C 9,N 2,C 1,N 0) -179.88 0.000033 -0.04 -179.92
76. D(C 9,N 2,C 1,O 10) 0.23 -0.000065 0.03 0.26
77. D(O 11,C 3,N 0,C 13) 0.43 -0.000122 0.06 0.49
78. D(O 11,C 3,N 0,C 1) -179.40 -0.000114 0.14 -179.26
79. D(C 4,C 3,N 0,C 1) 0.70 0.000071 0.07 0.77
80. D(C 4,C 3,N 0,C 13) -179.47 0.000064 -0.01 -179.48
81. D(N 6,C 4,C 3,N 0) -179.05 -0.000077 0.00 -179.05
82. D(C 5,C 4,C 3,O 11) 178.71 0.000118 -0.04 178.67
83. D(C 5,C 4,C 3,N 0) -1.39 -0.000078 0.03 -1.36
84. D(N 6,C 4,C 3,O 11) 1.05 0.000118 -0.07 0.98
85. D(N 8,C 5,C 4,N 6) -0.15 0.000024 0.01 -0.14
86. D(N 8,C 5,C 4,C 3) -178.32 0.000024 -0.01 -178.34
87. D(N 2,C 5,C 4,C 3) 1.04 0.000061 -0.06 0.98
88. D(N 8,C 5,N 2,C 9) -1.54 0.000001 0.08 -1.46
89. D(N 2,C 5,C 4,N 6) 179.22 0.000061 -0.04 179.17
90. D(N 8,C 5,N 2,C 1) 179.45 0.000019 -0.06 179.39
91. D(C 4,C 5,N 2,C 9) 179.20 -0.000041 0.13 179.34
92. D(C 4,C 5,N 2,C 1) 0.19 -0.000024 -0.00 0.19
93. D(C 12,N 6,C 4,C 5) 177.77 -0.000092 0.11 177.88
94. D(C 12,N 6,C 4,C 3) -4.24 -0.000090 0.13 -4.11
95. D(C 7,N 6,C 4,C 5) 0.07 -0.000168 0.24 0.31
96. D(C 7,N 6,C 4,C 3) 178.06 -0.000166 0.27 178.33
97. D(H 14,C 7,N 6,C 4) 179.86 0.000049 -0.04 179.81
98. D(N 8,C 7,N 6,C 12) -177.63 0.000183 -0.28 -177.91
99. D(N 8,C 7,N 6,C 4) 0.02 0.000272 -0.42 -0.39
100. D(H 14,C 7,N 6,C 12) 2.21 -0.000040 0.09 2.30
101. D(C 5,N 8,C 7,H 14) -179.94 -0.000021 0.05 -179.89
102. D(C 5,N 8,C 7,N 6) -0.11 -0.000251 0.41 0.30
103. D(C 7,N 8,C 5,C 4) 0.16 0.000133 -0.26 -0.10
104. D(C 7,N 8,C 5,N 2) -179.16 0.000095 -0.21 -179.37
105. D(H 17,C 9,N 2,C 1) 71.07 0.000162 -0.66 70.41
106. D(H 16,C 9,N 2,C 5) 11.96 0.000071 -0.75 11.20
107. D(H 16,C 9,N 2,C 1) -169.01 0.000055 -0.62 -169.63
108. D(H 15,C 9,N 2,C 5) 132.84 0.000063 -0.75 132.10
109. D(H 15,C 9,N 2,C 1) -48.13 0.000048 -0.61 -48.74
110. D(H 20,C 12,N 6,C 4) 166.91 -0.000042 0.05 166.96
111. D(H 19,C 12,N 6,C 7) 104.50 0.000041 -0.11 104.39
112. D(H 19,C 12,N 6,C 4) -72.70 -0.000057 0.05 -72.64
113. D(H 18,C 12,N 6,C 7) -136.55 0.000098 -0.13 -136.68
114. D(H 18,C 12,N 6,C 4) 46.25 -0.000001 0.03 46.28
115. D(H 23,C 13,N 0,C 1) -179.46 -0.000045 0.88 -178.58
116. D(H 22,C 13,N 0,C 3) 121.33 -0.000012 1.02 122.35
117. D(H 22,C 13,N 0,C 1) -58.82 -0.000019 0.95 -57.87
118. D(H 21,C 13,N 0,C 3) -119.71 0.000046 0.97 -118.73
119. D(H 21,C 13,N 0,C 1) 60.14 0.000040 0.90 61.04
----------------------------------------------------------------------------
Geometry step timings:
Preparation and reading OPT file: 0.000 s ( 0.058 %)
Internal coordinates : 0.000 s ( 0.069 %)
B/P matrices and projection : 0.002 s ( 2.736 %)
Hessian update/contruction : 0.054 s (89.762 %)
Making the step : 0.002 s ( 4.064 %)
Converting the step to Cartesian: 0.000 s ( 0.461 %)
Storing new data : 0.000 s ( 0.140 %)
Checking convergence : 0.000 s ( 0.185 %)
Final printing : 0.002 s ( 2.523 %)
Total time : 0.061 s
Time for energy+gradient : 31.674 s
Time for complete geometry iter : 31.767 s
*************************************************************
* GEOMETRY OPTIMIZATION CYCLE 13 *
*************************************************************
---------------------------------
CARTESIAN COORDINATES (ANGSTROEM)
---------------------------------
N 1.533344 0.655620 -0.080453
C 1.703715 -0.746740 -0.147380
N 0.542497 -1.526370 -0.082560
C 0.309383 1.374458 0.050779
C -0.805129 0.467922 0.130110
C -0.686085 -0.920442 0.055780
N -2.167838 0.706173 0.244364
C -2.762387 -0.523453 0.238520
N -1.898649 -1.534904 0.121603
C 0.676654 -2.975507 -0.146561
O 2.813970 -1.253983 -0.260168
O 0.262724 2.606200 0.087289
C -2.802117 2.004425 0.397054
C 2.767763 1.431242 -0.162583
H -3.852029 -0.634500 0.320504
H 1.329685 -3.253686 -0.994901
H -0.333831 -3.403287 -0.270865
H 1.136237 -3.371382 0.782021
H -2.372045 2.718206 -0.329136
H -2.628840 2.410598 1.413843
H -3.889068 1.895471 0.225792
H 3.279426 1.245518 -1.127385
H 3.461590 1.135517 0.647800
H 2.489629 2.495605 -0.072167
----------------------------
CARTESIAN COORDINATES (A.U.)
----------------------------
NO LB ZA FRAG MASS X Y Z
0 N 7.0000 0 14.007 2.897601 1.238942 -0.152035
1 C 6.0000 0 12.011 3.219555 -1.411133 -0.278508
2 N 7.0000 0 14.007 1.025170 -2.884422 -0.156016
3 C 6.0000 0 12.011 0.584650 2.597350 0.095958
4 C 6.0000 0 12.011 -1.521474 0.884244 0.245872
5 C 6.0000 0 12.011 -1.296512 -1.739384 0.105410
6 N 7.0000 0 14.007 -4.096619 1.334474 0.461781
7 C 6.0000 0 12.011 -5.220155 -0.989182 0.450738
8 N 7.0000 0 14.007 -3.587926 -2.900547 0.229797
9 C 6.0000 0 12.011 1.278691 -5.622893 -0.276961
10 O 8.0000 0 15.999 5.317633 -2.369684 -0.491645
11 O 8.0000 0 15.999 0.496476 4.925004 0.164953
12 C 6.0000 0 12.011 -5.295233 3.787814 0.750323
13 C 6.0000 0 12.011 5.230314 2.704656 -0.307237
14 H 1.0000 0 1.008 -7.279279 -1.199031 0.605665
15 H 1.0000 0 1.008 2.512740 -6.148576 -1.880090
16 H 1.0000 0 1.008 -0.630849 -6.431281 -0.511861
17 H 1.0000 0 1.008 2.147177 -6.370989 1.477806
18 H 1.0000 0 1.008 -4.482515 5.136664 -0.621977
19 H 1.0000 0 1.008 -4.967788 4.555371 2.671777
20 H 1.0000 0 1.008 -7.349273 3.581921 0.426686
21 H 1.0000 0 1.008 6.197216 2.353687 -2.130449
22 H 1.0000 0 1.008 6.541457 2.145816 1.224165
23 H 1.0000 0 1.008 4.704717 4.716010 -0.136376
--------------------------------
INTERNAL COORDINATES (ANGSTROEM)
--------------------------------
N 0 0 0 0.000000000000 0.00000000 0.00000000
C 1 0 0 1.414254920414 0.00000000 0.00000000
N 2 1 0 1.400162251278 116.74570389 0.00000000
C 1 2 3 1.425493467308 127.43235646 0.23141277
C 4 1 2 1.438833201219 110.63679622 0.76955918
C 3 2 1 1.376843939369 119.97654133 359.25368447
N 5 4 1 1.388089095213 131.05838723 180.94780167
C 7 5 4 1.365834322755 105.81110742 178.32240316
N 8 7 5 1.335195532357 113.62588764 359.60036601
C 3 2 1 1.456739770260 118.39167953 180.07812600
O 2 1 3 1.225839492049 121.58576968 179.81461810
O 4 1 2 1.233165161634 122.60910818 180.74100324
C 7 5 4 1.452955938352 126.19792127 355.89133359
C 1 2 3 1.460179867771 114.97430868 180.48334273
H 8 7 5 1.098349207118 121.50358826 179.80382225
H 10 3 2 1.106125107111 109.76988999 311.25759267
H 10 3 2 1.104321879477 107.81979799 190.36604509
H 10 3 2 1.109143479331 110.88139337 70.40644802
H 13 7 5 1.105349229216 109.76127624 46.28058571
H 13 7 5 1.108540937666 110.82688803 287.35936981
H 13 7 5 1.105741202989 108.95381700 166.96083843
H 14 1 2 1.107761677571 110.51214984 61.04348161
H 14 1 2 1.107054373841 110.28960672 302.12598686
H 14 1 2 1.103812573696 107.13200396 181.42059806
---------------------------
INTERNAL COORDINATES (A.U.)
---------------------------
N 0 0 0 0.000000000000 0.00000000 0.00000000
C 1 0 0 2.672554483133 0.00000000 0.00000000
N 2 1 0 2.645923197971 116.74570389 0.00000000
C 1 2 3 2.693792258906 127.43235646 0.23141277
C 4 1 2 2.719000702697 110.63679622 0.76955918
C 3 2 1 2.601857974556 119.97654133 359.25368447
N 5 4 1 2.623108239435 131.05838723 180.94780167
C 7 5 4 2.581052814317 105.81110742 178.32240316
N 8 7 5 2.523153891389 113.62588764 359.60036601
C 3 2 1 2.752839214184 118.39167953 180.07812600
O 2 1 3 2.316500924118 121.58576968 179.81461810
O 4 1 2 2.330344433381 122.60910818 180.74100324
C 7 5 4 2.745688808139 126.19792127 355.89133359
C 1 2 3 2.759340056353 114.97430868 180.48334273
H 8 7 5 2.075579200863 121.50358826 179.80382225
H 10 3 2 2.090273522294 109.76988999 311.25759267
H 10 3 2 2.086865915908 107.81979799 190.36604509
H 10 3 2 2.095977419160 110.88139337 70.40644802
H 13 7 5 2.088807325560 109.76127624 46.28058571
H 13 7 5 2.094838780429 110.82688803 287.35936981
H 13 7 5 2.089548048642 108.95381700 166.96083843
H 14 1 2 2.093366192262 110.51214984 61.04348161
H 14 1 2 2.092029581920 110.28960672 302.12598686
H 14 1 2 2.085903467464 107.13200396 181.42059806
------------------------------------------------------------------------------
___
/ \ - P O W E R E D B Y -
/ \
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| | | | | | | / \ | _ \ | | / |
\ \/ | | | | / \ | | | | | | / /
/ \ \ | |__| | / /\ \ | |_| | | |/ /
| | | | __ | / /__\ \ | / | \
| | | | | | | | __ | | \ | |\ \
\ / | | | | | | | | | |\ \ | | \ \
\___/ |_| |_| |__| |__| |_| \__\ |__| \__/
- O R C A' S B I G F R I E N D -
&
- I N T E G R A L F E E D E R -
v1 FN, 2020, v2 2021, v3 2022-2024
------------------------------------------------------------------------------
----------------------
SHARK INTEGRAL PACKAGE
----------------------
Number of atoms ... 24
Number of basis functions ... 246
Number of shells ... 114
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 ... 796
# of shells in Aux-J ... 260
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 = 114
=> 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 ... 6555
Shell pairs after pre-screening ... 5625
Total number of primitive shell pairs ... 24083
Primitive shell pairs kept ... 14138
la=0 lb=0: 1685 shell pairs
la=1 lb=0: 2038 shell pairs
la=1 lb=1: 648 shell pairs
la=2 lb=0: 717 shell pairs
la=2 lb=1: 448 shell pairs
la=2 lb=2: 89 shell pairs
Checking whether 4 symmetric matrices of dimension 246 fit in memory
:Max Core in MB = 4096.00
MB in use = 11.01
MB left = 4084.99
MB needed = 0.93
Data fit in memory = YES
Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.0 sec)
Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 924.357897035887 Eh
Diagonalization of the overlap matrix:
Smallest eigenvalue ... 6.240e-04
Time for diagonalization ... 0.006 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 ... 0.009 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 ... 116115
Total number of batches ... 1828
Average number of points per batch ... 63
Average number of grid points per atom ... 4838
Grids setup in 1.2 sec
Initializing property integral containers ... done ( 0.0 sec)
SHARK setup successfully completed in 1.4 seconds
Maximum memory used throughout the entire STARTUP-calculation: 49.8 MB
Occupation numbers will be reassigned to an Aufbau configuration
**** ENERGY FILE WAS UPDATED (orca.en.tmp) ****
Finished Guess after 0.1 sec
Maximum memory used throughout the entire GUESS-calculation: 18.0 MB
----------------------------------------D-I-I-S--------------------------------------------
Iteration Energy (Eh) Delta-E RMSDP MaxDP DIISErr Damp Time(sec)
-------------------------------------------------------------------------------------------
*** Starting incremental Fock matrix formation ***
1 -679.1138694160425757 0.00e+00 2.81e-05 1.25e-03 4.11e-03 0.700 1.9
*** Initializing SOSCF ***
---------------------------------------S-O-S-C-F--------------------------------------
Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec)
--------------------------------------------------------------------------------------
2 -679.1138977345591456 -2.83e-05 8.89e-05 3.81e-03 3.18e-03 1.4
*** Restarting incremental Fock matrix formation ***
3 -679.1139700849331575 -7.24e-05 1.72e-05 4.70e-04 8.82e-05 1.9
4 -679.1139707711462279 -6.86e-07 8.83e-06 2.20e-04 4.81e-05 1.4
5 -679.1139704953174032 2.76e-07 7.01e-06 1.70e-04 9.61e-05 1.4
6 -679.1139708425263279 -3.47e-07 2.76e-06 1.08e-04 1.78e-05 1.4
7 -679.1139708133040358 2.92e-08 1.97e-06 6.36e-05 3.46e-05 1.3
8 -679.1139708505505723 -3.72e-08 1.46e-06 4.38e-05 9.72e-06 1.3
9 -679.1139708433078113 7.24e-09 1.05e-06 3.25e-05 2.27e-05 1.3
**** Energy Check signals convergence ****
*****************************************************
* SUCCESS *
* SCF CONVERGED AFTER 9 CYCLES *
*****************************************************
**** ENERGY FILE WAS UPDATED (orca.en.tmp) ****
----------------
TOTAL SCF ENERGY
----------------
Total Energy : -679.11397085436272 Eh -18479.63063 eV
Components:
Nuclear Repulsion : 924.35789703588682 Eh 25153.05714 eV
Electronic Energy : -1603.47186789024954 Eh -43632.68777 eV
One Electron Energy: -2758.48520495070670 Eh -75062.19852 eV
Two Electron Energy: 1155.01333706045716 Eh 31429.51075 eV
Virial components:
Potential Energy : -1351.64057076494100 Eh -36780.00979 eV
Kinetic Energy : 672.52659991057817 Eh 18300.37916 eV
Virial Ratio : 2.00979495970072
DFT components:
N(Alpha) : 51.000056975578 electrons
N(Beta) : 51.000056975578 electrons
N(Total) : 102.000113951157 electrons
E(X) : -87.622082033726 Eh
E(C) : -3.472288501494 Eh
E(XC) : -91.094370535220 Eh
---------------
SCF CONVERGENCE
---------------
Last Energy change ... -7.2428e-09 Tolerance : 1.0000e-08
Last MAX-Density change ... 3.2467e-05 Tolerance : 1.0000e-07
Last RMS-Density change ... 1.0500e-06 Tolerance : 5.0000e-09
Last DIIS Error ... 3.1800e-03 Tolerance : 5.0000e-07
Last Orbital Gradient ... 2.2714e-05 Tolerance : 1.0000e-05
Last Orbital Rotation ... 4.2137e-05 Tolerance : 1.0000e-05
Total SCF time: 0 days 0 hours 0 min 14 sec
Finished LeanSCF after 15.0 sec
Maximum memory used throughout the entire LEANSCF-calculation: 28.4 MB
-------------------------------------------------------------------------------
DFT DISPERSION CORRECTION
DFTD4 V3.4.0
-------------------------------------------------------------------------------
------------------------- ----------------
Dispersion correction -0.029379129
------------------------- ----------------
------------------------- --------------------
FINAL SINGLE POINT ENERGY -679.143349983343
------------------------- --------------------
------------------------------------------------------------------------------
ORCA SCF GRADIENT CALCULATION
------------------------------------------------------------------------------
Nuc. rep. gradient (SHARK) ... done ( 0.0 sec)
HCore & Overlap gradient (SHARK) ... done ( 0.5 sec)
Split-RIJ-J gradient (SHARK) ... done ( 2.5 sec)
XC gradient ... done ( 9.1 sec)
Dispersion correction ... done ( 0.0 sec)
-------------------
DISPERSION GRADIENT
-------------------
1 N : 0.000361740 0.000233927 -0.000022242
2 C : 0.000365047 -0.000153400 -0.000036934
3 N : 0.000148700 -0.000425250 -0.000030631
4 C : 0.000163876 0.000407275 -0.000002199
5 C : -0.000386304 0.000005698 0.000032535
6 C : -0.000604193 -0.000098814 0.000045509
7 N : -0.000352958 -0.000001295 0.000029542
8 C : 0.000012757 -0.000113294 -0.000005290
9 N : -0.000411770 -0.000314572 0.000016565
10 C : 0.000111126 -0.000558309 -0.000031374
11 O : 0.000439715 -0.000198530 -0.000046872
12 O : 0.000133375 0.000530345 -0.000002055
13 C : -0.000411261 0.000381960 0.000062916
14 C : 0.000438925 0.000282258 -0.000027938
15 H : -0.000094737 -0.000056009 0.000004097
16 H : 0.000030402 -0.000107091 -0.000027670
17 H : 0.000015663 -0.000128362 -0.000012658
18 H : 0.000031634 -0.000122102 0.000025275
19 H : -0.000087803 0.000098767 -0.000008339
20 H : -0.000094378 0.000093642 0.000051236
21 H : -0.000079647 0.000077068 0.000005219
22 H : 0.000099659 0.000049231 -0.000035374
23 H : 0.000103742 0.000045054 0.000019371
24 H : 0.000066688 0.000071803 -0.000002690
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 ... 0.0018087901
RMS gradient ... 0.0002131680
MAX gradient ... 0.0006041931
------------------
CARTESIAN GRADIENT
------------------
1 N : -0.000482573 -0.000110164 0.000169363
2 C : 0.000082937 -0.000266761 -0.000139100
3 N : -0.000000316 0.000340853 0.000095154
4 C : 0.000215732 0.000093640 -0.000507967
5 C : 0.000393276 -0.000067409 0.000281654
6 C : 0.000076645 -0.000117628 0.000145234
7 N : -0.000272502 0.000046311 -0.000206614
8 C : 0.000064597 0.000388980 0.000284185
9 N : -0.000292908 -0.000225904 -0.000292617
10 C : 0.000046816 0.000061883 -0.000092556
11 O : 0.000095950 0.000058464 0.000013777
12 O : -0.000044665 0.000091448 0.000169425
13 C : 0.000010282 -0.000038377 0.000027836
14 C : 0.000107092 -0.000014256 0.000076385
15 H : 0.000007469 -0.000166001 0.000007507
16 H : 0.000038128 0.000038204 0.000087624
17 H : 0.000014284 -0.000057222 0.000019733
18 H : -0.000130148 -0.000105267 0.000017322
19 H : -0.000012266 0.000006680 -0.000012229
20 H : -0.000019183 0.000005605 -0.000018451
21 H : 0.000015599 -0.000022254 0.000006190
22 H : 0.000078937 0.000068997 0.000001467
23 H : 0.000037431 0.000012202 -0.000114757
24 H : -0.000030615 -0.000022025 -0.000018565
Difference to translation invariance:
: -0.0000000000 -0.0000000000 0.0000000000
Difference to rotation invariance:
: -0.0001862914 0.0001041758 -0.0003624447
Norm of the Cartesian gradient ... 0.0013612124
RMS gradient ... 0.0001604204
MAX gradient ... 0.0005079668
-------
TIMINGS
-------
Total SCF gradient time .... 12.115 sec
Densities .... 0.001 sec ( 0.0%)
One electron gradient .... 0.494 sec ( 4.1%)
RI-J Coulomb gradient .... 2.517 sec ( 20.8%)
XC gradient .... 9.077 sec ( 74.9%)
Maximum memory used throughout the entire SCFGRAD-calculation: 37.7 MB
------------------------------------------------------------------------------
ORCA GEOMETRY RELAXATION STEP
------------------------------------------------------------------------------
Reading the OPT-File .... done
Getting information on internals .... done
Copying old internal coords+grads .... done
Making the new internal coordinates .... (2022 redundants) done
Validating the new internal coordinates .... (2022 redundants) done
Calculating the B-matrix .... done
Calculating the G,G- and P matrices .... done
Transforming gradient to internals .... done
Projecting the internal gradient .... done
Number of atoms .... 24
Number of internal coordinates .... 119
Current Energy .... -679.143349983 Eh
Current gradient norm .... 0.001361212 Eh/bohr
Maximum allowed component of the step .... 0.300
Current trust radius .... 0.700
Updating the Hessian (BFGS) .... done
Forming the augmented Hessian .... done
Diagonalizing the augmented Hessian .... done
Last element of RFO vector .... 0.999615901
Lowest eigenvalues of augmented Hessian:
-0.000007677 0.000930667 0.006516093 0.010030975 0.015746422
Length of the computed step .... 0.027724375
The final length of the internal step .... 0.027724375
Converting the step to Cartesian space:
Initial RMS(Int)= 0.0025414893
Transforming coordinates:
Iter 0: RMS(Cart)= 0.0049071734 RMS(Int)= 0.5758683830
done
Storing new coordinates .... done
The predicted energy change is .... -0.000003841
Previously predicted energy change .... -0.000008730
Actually observed energy change .... -0.000009326
Ratio of predicted to observed change .... 1.068202739
New trust radius .... 0.700000000
.--------------------.
----------------------|Geometry convergence|-------------------------
Item value Tolerance Converged
---------------------------------------------------------------------
Energy change -0.0000093257 0.0000050000 NO
RMS gradient 0.0000783631 0.0001000000 YES
MAX gradient 0.0002951592 0.0003000000 YES
RMS step 0.0025414893 0.0020000000 NO
MAX step 0.0112369344 0.0040000000 NO
-------------------------------------------------------------------------
........................................................
Max(Bonds) 0.0004 Max(Angles) 0.07
Max(Dihed) 0.64 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,N 0) 1.4143 0.000064 -0.0002 1.4141
2. B(N 2,C 1) 1.4002 -0.000025 0.0001 1.4003
3. B(C 3,N 0) 1.4255 -0.000114 0.0004 1.4259
4. B(C 4,C 3) 1.4388 0.000054 -0.0000 1.4388
5. B(C 5,C 4) 1.3954 0.000073 -0.0001 1.3954
6. B(C 5,N 2) 1.3768 -0.000014 0.0000 1.3769
7. B(N 6,C 4) 1.3881 0.000295 -0.0003 1.3878
8. B(C 7,N 6) 1.3658 -0.000070 0.0001 1.3659
9. B(N 8,C 7) 1.3352 0.000064 -0.0000 1.3352
10. B(N 8,C 5) 1.3610 0.000222 -0.0002 1.3608
11. B(C 9,N 2) 1.4567 0.000056 -0.0000 1.4567
12. B(O 10,C 1) 1.2258 0.000061 -0.0001 1.2257
13. B(O 11,C 3) 1.2332 0.000098 -0.0001 1.2331
14. B(C 12,N 6) 1.4530 -0.000046 0.0001 1.4531
15. B(C 13,N 0) 1.4602 0.000191 -0.0002 1.4599
16. B(H 14,C 7) 1.0983 0.000010 -0.0000 1.0983
17. B(H 15,C 9) 1.1061 -0.000051 0.0001 1.1062
18. B(H 16,C 9) 1.1043 0.000004 -0.0000 1.1043
19. B(H 17,C 9) 1.1091 -0.000003 -0.0000 1.1091
20. B(H 18,C 12) 1.1053 0.000005 -0.0000 1.1053
21. B(H 19,C 12) 1.1085 -0.000019 0.0000 1.1086
22. B(H 20,C 12) 1.1057 -0.000012 0.0000 1.1057
23. B(H 21,C 13) 1.1078 0.000020 -0.0000 1.1078
24. B(H 22,C 13) 1.1071 -0.000063 0.0001 1.1072
25. B(H 23,C 13) 1.1038 -0.000012 -0.0001 1.1037
26. A(C 3,N 0,C 13) 117.59 -0.000115 0.05 117.64
27. A(C 1,N 0,C 13) 114.97 -0.000042 -0.02 114.95
28. A(C 1,N 0,C 3) 127.43 0.000157 -0.03 127.40
29. A(N 0,C 1,N 2) 116.75 -0.000133 0.03 116.77
30. A(N 0,C 1,O 10) 121.59 -0.000045 -0.00 121.58
31. A(N 2,C 1,O 10) 121.67 0.000178 -0.03 121.64
32. A(C 1,N 2,C 9) 118.39 -0.000036 -0.00 118.39
33. A(C 1,N 2,C 5) 119.98 0.000111 -0.02 119.95
34. A(C 5,N 2,C 9) 121.63 -0.000075 0.01 121.64
35. A(N 0,C 3,C 4) 110.64 -0.000102 0.01 110.65
36. A(N 0,C 3,O 11) 122.61 0.000119 -0.01 122.60
37. A(C 4,C 3,O 11) 126.75 -0.000017 -0.01 126.75
38. A(C 3,C 4,N 6) 131.06 -0.000001 0.00 131.06
39. A(C 3,C 4,C 5) 123.91 0.000063 -0.01 123.90
40. A(C 5,C 4,N 6) 105.01 -0.000063 0.01 105.01
41. A(N 2,C 5,C 4) 121.29 -0.000096 0.02 121.31
42. A(C 4,C 5,N 8) 111.75 0.000019 -0.01 111.75
43. A(N 2,C 5,N 8) 126.95 0.000077 -0.01 126.94
44. A(C 7,N 6,C 12) 127.94 -0.000100 0.02 127.96
45. A(C 4,N 6,C 12) 126.20 0.000096 -0.03 126.17
46. A(C 4,N 6,C 7) 105.81 0.000003 0.01 105.82
47. A(N 8,C 7,H 14) 124.87 -0.000221 0.06 124.93
48. A(N 6,C 7,H 14) 121.50 0.000129 -0.04 121.46
49. A(N 6,C 7,N 8) 113.63 0.000092 -0.02 113.61
50. A(C 5,N 8,C 7) 103.80 -0.000052 0.01 103.82
51. A(H 15,C 9,H 17) 107.92 -0.000000 -0.02 107.91
52. A(N 2,C 9,H 17) 110.88 0.000133 -0.04 110.84
53. A(H 15,C 9,H 16) 110.88 0.000016 -0.01 110.87
54. A(N 2,C 9,H 16) 107.82 0.000051 -0.01 107.81
55. A(H 16,C 9,H 17) 109.58 -0.000156 0.07 109.65
56. A(N 2,C 9,H 15) 109.77 -0.000043 0.01 109.78
57. A(H 19,C 12,H 20) 109.38 0.000000 0.01 109.39
58. A(H 18,C 12,H 20) 110.14 0.000003 0.01 110.15
59. A(N 6,C 12,H 20) 108.95 -0.000053 0.01 108.97
60. A(H 18,C 12,H 19) 107.77 -0.000002 -0.01 107.76
61. A(N 6,C 12,H 19) 110.83 0.000035 -0.01 110.81
62. A(N 6,C 12,H 18) 109.76 0.000018 -0.01 109.75
63. A(H 21,C 13,H 23) 110.45 -0.000043 0.00 110.45
64. A(N 0,C 13,H 23) 107.13 -0.000091 0.01 107.14
65. A(H 21,C 13,H 22) 107.65 -0.000108 0.01 107.67
66. A(N 0,C 13,H 22) 110.29 0.000097 -0.04 110.25
67. A(H 22,C 13,H 23) 110.83 0.000008 0.03 110.86
68. A(N 0,C 13,H 21) 110.51 0.000143 -0.02 110.49
69. D(N 2,C 1,N 0,C 13) -179.52 -0.000004 -0.04 -179.55
70. D(O 10,C 1,N 0,C 3) -179.95 -0.000010 -0.07 -180.03
71. D(O 10,C 1,N 0,C 13) 0.30 0.000004 -0.10 0.20
72. D(N 2,C 1,N 0,C 3) 0.23 -0.000017 -0.02 0.22
73. D(C 5,N 2,C 1,O 10) 179.44 -0.000024 0.09 179.53
74. D(C 5,N 2,C 1,N 0) -0.75 -0.000016 0.03 -0.71
75. D(C 9,N 2,C 1,N 0) -179.92 -0.000013 0.02 -179.90
76. D(C 9,N 2,C 1,O 10) 0.26 -0.000021 0.08 0.34
77. D(O 11,C 3,N 0,C 13) 0.48 -0.000081 0.14 0.62
78. D(O 11,C 3,N 0,C 1) -179.26 -0.000068 0.12 -179.14
79. D(C 4,C 3,N 0,C 1) 0.77 0.000057 -0.06 0.71
80. D(C 4,C 3,N 0,C 13) -179.49 0.000043 -0.04 -179.53
81. D(N 6,C 4,C 3,N 0) -179.05 -0.000025 -0.05 -179.10
82. D(C 5,C 4,C 3,O 11) 178.67 0.000060 -0.06 178.61
83. D(C 5,C 4,C 3,N 0) -1.36 -0.000071 0.13 -1.23
84. D(N 6,C 4,C 3,O 11) 0.98 0.000106 -0.23 0.74
85. D(N 8,C 5,C 4,N 6) -0.14 0.000032 0.01 -0.13
86. D(N 8,C 5,C 4,C 3) -178.33 0.000068 -0.13 -178.46
87. D(N 2,C 5,C 4,C 3) 0.98 0.000048 -0.12 0.86
88. D(N 8,C 5,N 2,C 9) -1.46 -0.000024 0.06 -1.40
89. D(N 2,C 5,C 4,N 6) 179.18 0.000012 0.02 179.20
90. D(N 8,C 5,N 2,C 1) 179.39 -0.000021 0.04 179.43
91. D(C 4,C 5,N 2,C 9) 179.33 -0.000000 0.04 179.38
92. D(C 4,C 5,N 2,C 1) 0.19 0.000002 0.03 0.22
93. D(C 12,N 6,C 4,C 5) 177.88 0.000011 -0.02 177.85
94. D(C 12,N 6,C 4,C 3) -4.11 -0.000026 0.13 -3.98
95. D(C 7,N 6,C 4,C 5) 0.31 0.000040 -0.06 0.25
96. D(C 7,N 6,C 4,C 3) 178.32 0.000003 0.09 178.41
97. D(H 14,C 7,N 6,C 4) 179.80 -0.000011 0.02 179.83
98. D(N 8,C 7,N 6,C 12) -177.91 -0.000082 0.05 -177.86
99. D(N 8,C 7,N 6,C 4) -0.40 -0.000105 0.08 -0.32
100. D(H 14,C 7,N 6,C 12) 2.29 0.000013 -0.01 2.28
101. D(C 5,N 8,C 7,H 14) -179.90 0.000024 -0.03 -179.94
102. D(C 5,N 8,C 7,N 6) 0.31 0.000122 -0.08 0.23
103. D(C 7,N 8,C 5,C 4) -0.09 -0.000091 0.05 -0.05
104. D(C 7,N 8,C 5,N 2) -179.36 -0.000069 0.04 -179.32
105. D(H 17,C 9,N 2,C 1) 70.41 0.000132 -0.64 69.76
106. D(H 16,C 9,N 2,C 5) 11.20 0.000054 -0.61 10.60
107. D(H 16,C 9,N 2,C 1) -169.63 0.000052 -0.60 -170.23
108. D(H 15,C 9,N 2,C 5) 132.10 0.000079 -0.62 131.48
109. D(H 15,C 9,N 2,C 1) -48.74 0.000077 -0.61 -49.35
110. D(H 20,C 12,N 6,C 4) 166.96 0.000015 -0.04 166.92
111. D(H 19,C 12,N 6,C 7) 104.39 -0.000028 0.00 104.40
112. D(H 19,C 12,N 6,C 4) -72.64 0.000003 -0.03 -72.68
113. D(H 18,C 12,N 6,C 7) -136.69 0.000002 -0.02 -136.70
114. D(H 18,C 12,N 6,C 4) 46.28 0.000033 -0.06 46.22
115. D(H 23,C 13,N 0,C 1) -178.58 0.000008 0.27 -178.31
116. D(H 22,C 13,N 0,C 3) 122.35 0.000028 0.27 122.62
117. D(H 22,C 13,N 0,C 1) -57.87 0.000017 0.29 -57.58
118. D(H 21,C 13,N 0,C 3) -118.73 0.000045 0.25 -118.48
119. D(H 21,C 13,N 0,C 1) 61.04 0.000034 0.27 61.31
----------------------------------------------------------------------------
Geometry step timings:
Preparation and reading OPT file: 0.000 s ( 0.717 %)
Internal coordinates : 0.000 s ( 0.874 %)
B/P matrices and projection : 0.002 s (36.113 %)
Hessian update/contruction : 0.000 s ( 9.796 %)
Making the step : 0.001 s (29.388 %)
Converting the step to Cartesian: 0.000 s ( 3.116 %)
Storing new data : 0.000 s ( 1.009 %)
Checking convergence : 0.000 s ( 1.502 %)
Final printing : 0.001 s (17.462 %)
Total time : 0.004 s
Time for energy+gradient : 28.843 s
Time for complete geometry iter : 28.877 s
*************************************************************
* GEOMETRY OPTIMIZATION CYCLE 14 *
*************************************************************
---------------------------------
CARTESIAN COORDINATES (ANGSTROEM)
---------------------------------
N 1.533326 0.655983 -0.079829
C 1.703462 -0.746227 -0.147008
N 0.542433 -1.526304 -0.082177
C 0.308762 1.374562 0.051487
C -0.805763 0.467959 0.129098
C -0.686217 -0.920349 0.055800
N -2.168193 0.705906 0.243584
C -2.762708 -0.523848 0.237676
N -1.898431 -1.534977 0.122344
C 0.677021 -2.975400 -0.146074
O 2.813459 -1.253462 -0.261107
O 0.261606 2.606256 0.086176
C -2.802140 2.004498 0.395855
C 2.768004 1.430828 -0.161208
H -3.852422 -0.634174 0.319378
H 1.321380 -3.254242 -1.000940
H -0.334421 -3.403822 -0.259529
H 1.147271 -3.369100 0.778048
H -2.371279 2.717982 -0.330142
H -2.628831 2.410598 1.412685
H -3.889102 1.896163 0.224246
H 3.277306 1.248513 -1.127899
H 3.462967 1.130371 0.646621
H 2.491111 2.494986 -0.065787
----------------------------
CARTESIAN COORDINATES (A.U.)
----------------------------
NO LB ZA FRAG MASS X Y Z
0 N 7.0000 0 14.007 2.897566 1.239629 -0.150854
1 C 6.0000 0 12.011 3.219077 -1.410165 -0.277805
2 N 7.0000 0 14.007 1.025050 -2.884296 -0.155292
3 C 6.0000 0 12.011 0.583475 2.597547 0.097297
4 C 6.0000 0 12.011 -1.522671 0.884314 0.243959
5 C 6.0000 0 12.011 -1.296762 -1.739207 0.105447
6 N 7.0000 0 14.007 -4.097290 1.333969 0.460307
7 C 6.0000 0 12.011 -5.220761 -0.989929 0.449142
8 N 7.0000 0 14.007 -3.587515 -2.900686 0.231197
9 C 6.0000 0 12.011 1.279384 -5.622691 -0.276039
10 O 8.0000 0 15.999 5.316667 -2.368699 -0.493420
11 O 8.0000 0 15.999 0.494364 4.925109 0.162848
12 C 6.0000 0 12.011 -5.295276 3.787952 0.748057
13 C 6.0000 0 12.011 5.230769 2.703874 -0.304639
14 H 1.0000 0 1.008 -7.280023 -1.198415 0.603536
15 H 1.0000 0 1.008 2.497046 -6.149626 -1.891503
16 H 1.0000 0 1.008 -0.631964 -6.432291 -0.490439
17 H 1.0000 0 1.008 2.168027 -6.366677 1.470298
18 H 1.0000 0 1.008 -4.481069 5.136242 -0.623878
19 H 1.0000 0 1.008 -4.967771 4.555370 2.669587
20 H 1.0000 0 1.008 -7.349338 3.583228 0.423764
21 H 1.0000 0 1.008 6.193211 2.359347 -2.131420
22 H 1.0000 0 1.008 6.544059 2.136091 1.221937
23 H 1.0000 0 1.008 4.707518 4.714840 -0.124319
--------------------------------
INTERNAL COORDINATES (ANGSTROEM)
--------------------------------
N 0 0 0 0.000000000000 0.00000000 0.00000000
C 1 0 0 1.414091224868 0.00000000 0.00000000
N 2 1 0 1.400253469179 116.77299704 0.00000000
C 1 2 3 1.425888437841 127.40319848 0.21735110
C 4 1 2 1.438790682244 110.65100977 0.70900580
C 3 2 1 1.376880686858 119.95749634 359.28596905
N 5 4 1 1.387782780996 131.06280017 180.90138070
C 7 5 4 1.365934439376 105.81736468 178.41668558
N 8 7 5 1.335162391187 113.60552224 359.68874503
C 3 2 1 1.456735073320 118.39442467 180.09673215
O 2 1 3 1.225723851594 121.58243711 179.75625255
O 4 1 2 1.233083529300 122.60314390 180.85721250
C 7 5 4 1.453071222219 126.17019162 356.02009294
C 1 2 3 1.459943710453 114.95325815 180.44642084
H 8 7 5 1.098328154830 121.46272744 179.83389175
H 10 3 2 1.106231122221 109.78274542 310.65237647
H 10 3 2 1.104279081366 107.80718179 189.77135974
H 10 3 2 1.109114898731 110.83828868 69.76295835
H 13 7 5 1.105338051906 109.75357920 46.22185927
H 13 7 5 1.108556029660 110.81194159 287.32362594
H 13 7 5 1.105745825801 108.96846353 166.91699869
H 14 1 2 1.107753947066 110.49434796 61.31230591
H 14 1 2 1.107175324253 110.25145919 302.41622227
H 14 1 2 1.103723720918 107.14131244 181.69046598
---------------------------
INTERNAL COORDINATES (A.U.)
---------------------------
N 0 0 0 0.000000000000 0.00000000 0.00000000
C 1 0 0 2.672245143382 0.00000000 0.00000000
N 2 1 0 2.646095574822 116.77299704 0.00000000
C 1 2 3 2.694538645045 127.40319848 0.21735110
C 4 1 2 2.718920353479 110.65100977 0.70900580
C 3 2 1 2.601927417248 119.95749634 359.28596905
N 5 4 1 2.622529389455 131.06280017 180.90138070
C 7 5 4 2.581242007312 105.81736468 178.41668558
N 8 7 5 2.523091263655 113.60552224 359.68874503
C 3 2 1 2.752830338252 118.39442467 180.09673215
O 2 1 3 2.316282395328 121.58243711 179.75625255
O 4 1 2 2.330190170627 122.60314390 180.85721250
C 7 5 4 2.745906663076 126.17019162 356.02009294
C 1 2 3 2.758893783697 114.95325815 180.44642084
H 8 7 5 2.075539417804 121.46272744 179.83389175
H 10 3 2 2.090473861818 109.78274542 310.65237647
H 10 3 2 2.086785039200 107.80718179 189.77135974
H 10 3 2 2.095923409654 110.83828868 69.76295835
H 13 7 5 2.088786203504 109.75357920 46.22185927
H 13 7 5 2.094867300164 110.81194159 287.32362594
H 13 7 5 2.089556784490 108.96846353 166.91699869
H 14 1 2 2.093351583726 110.49434796 61.31230591
H 14 1 2 2.092258145073 110.25145919 302.41622227
H 14 1 2 2.085735560048 107.14131244 181.69046598
------------------------------------------------------------------------------
___
/ \ - 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 ... 246
Number of shells ... 114
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 ... 796
# of shells in Aux-J ... 260
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 = 114
=> 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 ... 6555
Shell pairs after pre-screening ... 5626
Total number of primitive shell pairs ... 24083
Primitive shell pairs kept ... 14138
la=0 lb=0: 1685 shell pairs
la=1 lb=0: 2038 shell pairs
la=1 lb=1: 648 shell pairs
la=2 lb=0: 718 shell pairs
la=2 lb=1: 448 shell pairs
la=2 lb=2: 89 shell pairs
Checking whether 4 symmetric matrices of dimension 246 fit in memory
:Max Core in MB = 4096.00
MB in use = 11.01
MB left = 4084.99
MB needed = 0.93
Data fit in memory = YES
Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.0 sec)
Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 924.385777097846 Eh
Diagonalization of the overlap matrix:
Smallest eigenvalue ... 6.237e-04
Time for diagonalization ... 0.006 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 ... 116117
Total number of batches ... 1828
Average number of points per batch ... 63
Average number of grid points per atom ... 4838
Grids setup in 1.2 sec
Initializing property integral containers ... done ( 0.0 sec)
SHARK setup successfully completed in 1.4 seconds
Maximum memory used throughout the entire STARTUP-calculation: 49.8 MB
Occupation numbers will be reassigned to an Aufbau configuration
**** ENERGY FILE WAS UPDATED (orca.en.tmp) ****
Finished Guess after 0.1 sec
Maximum memory used throughout the entire GUESS-calculation: 18.0 MB
----------------------------------------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 -679.1139438418305190 0.00e+00 7.02e-05 2.75e-03 1.81e-04 2.0
*** Restarting incremental Fock matrix formation ***
2 -679.1139731135200464 -2.93e-05 2.64e-05 8.05e-04 1.80e-04 2.0
3 -679.1139751907697928 -2.08e-06 8.54e-06 3.55e-04 7.04e-05 1.4
4 -679.1139748826157074 3.08e-07 6.54e-06 2.47e-04 1.45e-04 1.4
5 -679.1139752712653035 -3.89e-07 3.65e-06 1.31e-04 1.55e-05 1.4
6 -679.1139752187860950 5.25e-08 2.65e-06 9.17e-05 4.21e-05 1.4
7 -679.1139752836542129 -6.49e-08 1.25e-06 3.71e-05 7.75e-06 1.3
8 -679.1139752786035615 5.05e-09 9.11e-07 3.26e-05 1.60e-05 1.3
**** Energy Check signals convergence ****
*****************************************************
* SUCCESS *
* SCF CONVERGED AFTER 8 CYCLES *
*****************************************************
**** ENERGY FILE WAS UPDATED (orca.en.tmp) ****
----------------
TOTAL SCF ENERGY
----------------
Total Energy : -679.11397528374494 Eh -18479.63075 eV
Components:
Nuclear Repulsion : 924.38577709784579 Eh 25153.81579 eV
Electronic Energy : -1603.49975238159072 Eh -43633.44654 eV
One Electron Energy: -2758.54127129131075 Eh -75063.72416 eV
Two Electron Energy: 1155.04151890972003 Eh 31430.27761 eV
Virial components:
Potential Energy : -1351.64184761511547 Eh -36780.04453 eV
Kinetic Energy : 672.52787233137053 Eh 18300.41378 eV
Virial Ratio : 2.00979305575774
DFT components:
N(Alpha) : 51.000058848345 electrons
N(Beta) : 51.000058848345 electrons
N(Total) : 102.000117696689 electrons
E(X) : -87.622382162242 Eh
E(C) : -3.472308720310 Eh
E(XC) : -91.094690882552 Eh
---------------
SCF CONVERGENCE
---------------
Last Energy change ... -5.0507e-09 Tolerance : 1.0000e-08
Last MAX-Density change ... 3.2574e-05 Tolerance : 1.0000e-07
Last RMS-Density change ... 9.1059e-07 Tolerance : 5.0000e-09
Last DIIS Error ... 3.1021e-03 Tolerance : 5.0000e-07
Last Orbital Gradient ... 1.6020e-05 Tolerance : 1.0000e-05
Last Orbital Rotation ... 2.2070e-05 Tolerance : 1.0000e-05
Total SCF time: 0 days 0 hours 0 min 13 sec
Finished LeanSCF after 13.6 sec
Maximum memory used throughout the entire LEANSCF-calculation: 28.4 MB
-------------------------------------------------------------------------------
DFT DISPERSION CORRECTION
DFTD4 V3.4.0
-------------------------------------------------------------------------------
------------------------- ----------------
Dispersion correction -0.029380467
------------------------- ----------------
------------------------- --------------------
FINAL SINGLE POINT ENERGY -679.143355750619
------------------------- --------------------
------------------------------------------------------------------------------
ORCA SCF GRADIENT CALCULATION
------------------------------------------------------------------------------
Nuc. rep. gradient (SHARK) ... done ( 0.0 sec)
HCore & Overlap gradient (SHARK) ... done ( 0.5 sec)
Split-RIJ-J gradient (SHARK) ... done ( 2.5 sec)
XC gradient ... done ( 8.8 sec)
Dispersion correction ... done ( 0.0 sec)
-------------------
DISPERSION GRADIENT
-------------------
1 N : 0.000361880 0.000234031 -0.000022157
2 C : 0.000365042 -0.000153189 -0.000036806
3 N : 0.000148698 -0.000425351 -0.000030548
4 C : 0.000163612 0.000407282 -0.000001961
5 C : -0.000386836 0.000005443 0.000032342
6 C : -0.000604782 -0.000098591 0.000045448
7 N : -0.000352742 -0.000001613 0.000029410
8 C : 0.000013337 -0.000113287 -0.000005439
9 N : -0.000411587 -0.000314511 0.000016901
10 C : 0.000111273 -0.000558335 -0.000031242
11 O : 0.000439656 -0.000198322 -0.000046981
12 O : 0.000133034 0.000530432 -0.000002238
13 C : -0.000411095 0.000382019 0.000062712
14 C : 0.000439198 0.000281979 -0.000027570
15 H : -0.000094755 -0.000056009 0.000004070
16 H : 0.000030319 -0.000107406 -0.000027983
17 H : 0.000015711 -0.000128359 -0.000012275
18 H : 0.000031720 -0.000121745 0.000025000
19 H : -0.000087719 0.000098754 -0.000008373
20 H : -0.000094403 0.000093668 0.000051208
21 H : -0.000079677 0.000077082 0.000005179
22 H : 0.000099688 0.000049325 -0.000035404
23 H : 0.000103648 0.000044883 0.000019252
24 H : 0.000066780 0.000071818 -0.000002544
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 ... 0.0018089685
RMS gradient ... 0.0002131890
MAX gradient ... 0.0006047821
------------------
CARTESIAN GRADIENT
------------------
1 N : -0.000063958 -0.000065435 -0.000027556
2 C : 0.000240817 -0.000145118 0.000012045
3 N : 0.000036986 0.000136678 -0.000000443
4 C : 0.000035093 0.000132802 -0.000072914
5 C : 0.000096648 -0.000025969 0.000105469
6 C : -0.000010757 -0.000014661 0.000111079
7 N : -0.000061648 -0.000057225 -0.000101831
8 C : -0.000006768 0.000202479 0.000100452
9 N : -0.000080451 -0.000093758 -0.000121824
10 C : -0.000079074 -0.000029988 -0.000093741
11 O : -0.000116922 0.000169275 -0.000039697
12 O : -0.000123507 -0.000001465 -0.000004896
13 C : -0.000004517 0.000014939 0.000023973
14 C : 0.000070449 0.000003312 -0.000004935
15 H : 0.000007372 -0.000073190 0.000004642
16 H : 0.000063967 0.000076794 0.000082376
17 H : 0.000018625 -0.000034463 0.000016533
18 H : -0.000087479 -0.000072005 0.000043116
19 H : -0.000002534 0.000003845 -0.000005268
20 H : 0.000000729 0.000006931 -0.000011296
21 H : 0.000008243 -0.000007853 0.000004034
22 H : 0.000024035 0.000023815 0.000007872
23 H : 0.000059282 -0.000059235 -0.000028126
24 H : -0.000024631 -0.000090503 0.000000936
Difference to translation invariance:
: 0.0000000000 0.0000000000 0.0000000000
Difference to rotation invariance:
: -0.0001748825 0.0000953281 -0.0003738924
Norm of the Cartesian gradient ... 0.0006347377
RMS gradient ... 0.0000748046
MAX gradient ... 0.0002408174
-------
TIMINGS
-------
Total SCF gradient time .... 11.763 sec
Densities .... 0.001 sec ( 0.0%)
One electron gradient .... 0.459 sec ( 3.9%)
RI-J Coulomb gradient .... 2.512 sec ( 21.4%)
XC gradient .... 8.762 sec ( 74.5%)
Maximum memory used throughout the entire SCFGRAD-calculation: 37.7 MB
------------------------------------------------------------------------------
ORCA GEOMETRY RELAXATION STEP
------------------------------------------------------------------------------
Reading the OPT-File .... done
Getting information on internals .... done
Copying old internal coords+grads .... done
Making the new internal coordinates .... (2022 redundants) done
Validating the new internal coordinates .... (2022 redundants) done
Calculating the B-matrix .... done
Calculating the G,G- and P matrices .... done
Transforming gradient to internals .... done
Projecting the internal gradient .... done
Number of atoms .... 24
Number of internal coordinates .... 119
Current Energy .... -679.143355751 Eh
Current gradient norm .... 0.000634738 Eh/bohr
Maximum allowed component of the step .... 0.300
Current trust radius .... 0.700
Updating the Hessian (BFGS) .... done
Forming the augmented Hessian .... done
Diagonalizing the augmented Hessian .... done
Last element of RFO vector .... 0.998165124
Lowest eigenvalues of augmented Hessian:
-0.000013306 0.000980357 0.003500650 0.006705329 0.015746892
Length of the computed step .... 0.060661990
The final length of the internal step .... 0.060661990
Converting the step to Cartesian space:
Initial RMS(Int)= 0.0055608755
Transforming coordinates:
Iter 0: RMS(Cart)= 0.0103576551 RMS(Int)= 0.5759425016
done
Storing new coordinates .... done
The predicted energy change is .... -0.000006677
Previously predicted energy change .... -0.000003841
Actually observed energy change .... -0.000005767
Ratio of predicted to observed change .... 1.501360340
New trust radius .... 0.466666667
.--------------------.
----------------------|Geometry convergence|-------------------------
Item value Tolerance Converged
---------------------------------------------------------------------
Energy change -0.0000057673 0.0000050000 NO
RMS gradient 0.0000545428 0.0001000000 YES
MAX gradient 0.0001862052 0.0003000000 YES
RMS step 0.0055608755 0.0020000000 NO
MAX step 0.0277415745 0.0040000000 NO
-------------------------------------------------------------------------
........................................................
Max(Bonds) 0.0004 Max(Angles) 0.17
Max(Dihed) 1.59 Max(Improp) 0.00
---------------------------------------------------------------------
The optimization has not yet converged - more geometry cycles are needed
---------------------------------------------------------------------------
Redundant Internal Coordinates
(Angstroem and degrees)
Definition Value dE/dq Step New-Value
----------------------------------------------------------------------------
1. B(C 1,N 0) 1.4141 -0.000056 -0.0001 1.4140
2. B(N 2,C 1) 1.4003 0.000046 0.0001 1.4004
3. B(C 3,N 0) 1.4259 0.000154 0.0004 1.4263
4. B(C 4,C 3) 1.4388 0.000031 -0.0001 1.4387
5. B(C 5,C 4) 1.3954 -0.000003 -0.0001 1.3953
6. B(C 5,N 2) 1.3769 0.000017 -0.0000 1.3769
7. B(N 6,C 4) 1.3878 0.000078 -0.0004 1.3874
8. B(C 7,N 6) 1.3659 -0.000051 0.0002 1.3661
9. B(N 8,C 7) 1.3352 0.000042 -0.0001 1.3351
10. B(N 8,C 5) 1.3608 0.000070 -0.0003 1.3605
11. B(C 9,N 2) 1.4567 0.000048 0.0001 1.4568
12. B(O 10,C 1) 1.2257 -0.000172 -0.0001 1.2256
13. B(O 11,C 3) 1.2331 0.000004 -0.0002 1.2329
14. B(C 12,N 6) 1.4531 0.000010 0.0002 1.4533
15. B(C 13,N 0) 1.4599 0.000047 -0.0002 1.4598
16. B(H 14,C 7) 1.0983 0.000000 -0.0000 1.0983
17. B(H 15,C 9) 1.1062 -0.000043 0.0002 1.1065
18. B(H 16,C 9) 1.1043 -0.000008 -0.0001 1.1042
19. B(H 17,C 9) 1.1091 0.000023 -0.0001 1.1090
20. B(H 18,C 12) 1.1053 0.000002 -0.0000 1.1053
21. B(H 19,C 12) 1.1086 -0.000009 0.0000 1.1086
22. B(H 20,C 12) 1.1057 -0.000006 0.0000 1.1057
23. B(H 21,C 13) 1.1078 -0.000003 -0.0001 1.1077
24. B(H 22,C 13) 1.1072 0.000033 0.0002 1.1073
25. B(H 23,C 13) 1.1037 -0.000078 -0.0000 1.1037
26. A(C 3,N 0,C 13) 117.64 0.000151 0.00 117.65
27. A(C 1,N 0,C 13) 114.95 -0.000186 0.03 114.98
28. A(C 1,N 0,C 3) 127.40 0.000035 -0.03 127.37
29. A(N 0,C 1,N 2) 116.77 -0.000036 0.02 116.79
30. A(N 0,C 1,O 10) 121.58 -0.000107 0.04 121.62
31. A(N 2,C 1,O 10) 121.64 0.000144 -0.05 121.59
32. A(C 1,N 2,C 9) 118.39 0.000031 -0.01 118.38
33. A(C 1,N 2,C 5) 119.96 0.000044 -0.02 119.94
34. A(C 5,N 2,C 9) 121.64 -0.000075 0.03 121.67
35. A(N 0,C 3,C 4) 110.65 -0.000054 0.03 110.68
36. A(N 0,C 3,O 11) 122.60 0.000173 -0.05 122.56
37. A(C 4,C 3,O 11) 126.75 -0.000118 0.02 126.77
38. A(C 3,C 4,N 6) 131.06 -0.000015 0.03 131.09
39. A(C 3,C 4,C 5) 123.90 0.000036 -0.02 123.88
40. A(C 5,C 4,N 6) 105.01 -0.000022 0.01 105.02
41. A(N 2,C 5,C 4) 121.30 -0.000026 0.03 121.33
42. A(C 4,C 5,N 8) 111.75 0.000010 -0.01 111.74
43. A(N 2,C 5,N 8) 126.95 0.000015 -0.02 126.93
44. A(C 7,N 6,C 12) 127.96 -0.000030 0.06 128.02
45. A(C 4,N 6,C 12) 126.17 0.000010 -0.06 126.11
46. A(C 4,N 6,C 7) 105.82 0.000019 0.01 105.83
47. A(N 8,C 7,H 14) 124.93 -0.000087 0.15 125.08
48. A(N 6,C 7,H 14) 121.46 0.000073 -0.12 121.34
49. A(N 6,C 7,N 8) 113.61 0.000014 -0.03 113.58
50. A(C 5,N 8,C 7) 103.82 -0.000021 0.02 103.84
51. A(H 15,C 9,H 17) 107.91 0.000018 -0.04 107.87
52. A(N 2,C 9,H 17) 110.84 0.000079 -0.11 110.73
53. A(H 15,C 9,H 16) 110.87 0.000052 -0.03 110.85
54. A(N 2,C 9,H 16) 107.81 0.000057 -0.03 107.78
55. A(H 16,C 9,H 17) 109.65 -0.000104 0.17 109.82
56. A(N 2,C 9,H 15) 109.78 -0.000102 0.03 109.82
57. A(H 19,C 12,H 20) 109.39 0.000003 0.02 109.41
58. A(H 18,C 12,H 20) 110.15 0.000003 0.03 110.18
59. A(N 6,C 12,H 20) 108.97 -0.000021 0.02 108.99
60. A(H 18,C 12,H 19) 107.76 -0.000004 -0.02 107.74
61. A(N 6,C 12,H 19) 110.81 0.000013 -0.03 110.78
62. A(N 6,C 12,H 18) 109.75 0.000006 -0.02 109.73
63. A(H 21,C 13,H 23) 110.45 0.000014 0.06 110.51
64. A(N 0,C 13,H 23) 107.14 -0.000076 0.06 107.20
65. A(H 21,C 13,H 22) 107.67 -0.000047 0.04 107.71
66. A(N 0,C 13,H 22) 110.25 0.000014 -0.05 110.20
67. A(H 22,C 13,H 23) 110.86 0.000038 -0.02 110.84
68. A(N 0,C 13,H 21) 110.49 0.000061 -0.09 110.41
69. D(N 2,C 1,N 0,C 13) -179.55 0.000013 -0.04 -179.59
70. D(O 10,C 1,N 0,C 3) 179.97 -0.000029 0.04 180.01
71. D(O 10,C 1,N 0,C 13) 0.20 -0.000028 -0.07 0.13
72. D(N 2,C 1,N 0,C 3) 0.22 0.000012 0.07 0.29
73. D(C 5,N 2,C 1,O 10) 179.53 0.000028 -0.02 179.51
74. D(C 5,N 2,C 1,N 0) -0.71 -0.000014 -0.06 -0.77
75. D(C 9,N 2,C 1,N 0) -179.90 -0.000017 0.12 -179.78
76. D(C 9,N 2,C 1,O 10) 0.34 0.000025 0.16 0.50
77. D(O 11,C 3,N 0,C 13) 0.62 0.000005 0.09 0.71
78. D(O 11,C 3,N 0,C 1) -179.14 0.000007 -0.02 -179.16
79. D(C 4,C 3,N 0,C 1) 0.71 0.000002 -0.18 0.53
80. D(C 4,C 3,N 0,C 13) -179.53 -0.000000 -0.07 -179.60
81. D(N 6,C 4,C 3,N 0) -179.10 0.000011 -0.18 -179.28
82. D(C 5,C 4,C 3,O 11) 178.61 -0.000020 0.12 178.73
83. D(C 5,C 4,C 3,N 0) -1.24 -0.000015 0.29 -0.94
84. D(N 6,C 4,C 3,O 11) 0.75 0.000006 -0.35 0.39
85. D(N 8,C 5,C 4,N 6) -0.13 0.000013 0.00 -0.13
86. D(N 8,C 5,C 4,C 3) -178.46 0.000034 -0.37 -178.83
87. D(N 2,C 5,C 4,C 3) 0.86 0.000015 -0.31 0.55
88. D(N 8,C 5,N 2,C 9) -1.41 -0.000016 0.04 -1.36
89. D(N 2,C 5,C 4,N 6) 179.19 -0.000006 0.06 179.25
90. D(N 8,C 5,N 2,C 1) 179.43 -0.000020 0.24 179.67
91. D(C 4,C 5,N 2,C 9) 179.38 0.000006 -0.02 179.36
92. D(C 4,C 5,N 2,C 1) 0.22 0.000002 0.17 0.39
93. D(C 12,N 6,C 4,C 5) 177.86 0.000002 0.02 177.88
94. D(C 12,N 6,C 4,C 3) -3.98 -0.000020 0.43 -3.55
95. D(C 7,N 6,C 4,C 5) 0.25 0.000015 -0.02 0.23
96. D(C 7,N 6,C 4,C 3) 178.42 -0.000007 0.39 178.80
97. D(H 14,C 7,N 6,C 4) 179.83 -0.000006 0.06 179.90
98. D(N 8,C 7,N 6,C 12) -177.86 -0.000028 0.01 -177.85
99. D(N 8,C 7,N 6,C 4) -0.31 -0.000039 0.05 -0.26
100. D(H 14,C 7,N 6,C 12) 2.29 0.000006 0.02 2.31
101. D(C 5,N 8,C 7,H 14) -179.93 0.000011 -0.04 -179.97
102. D(C 5,N 8,C 7,N 6) 0.23 0.000046 -0.04 0.18
103. D(C 7,N 8,C 5,C 4) -0.05 -0.000035 0.02 -0.03
104. D(C 7,N 8,C 5,N 2) -179.33 -0.000015 -0.04 -179.37
105. D(H 17,C 9,N 2,C 1) 69.76 0.000098 -1.59 68.17
106. D(H 16,C 9,N 2,C 5) 10.60 0.000049 -1.27 9.32
107. D(H 16,C 9,N 2,C 1) -170.23 0.000053 -1.47 -171.70
108. D(H 15,C 9,N 2,C 5) 131.48 0.000087 -1.31 130.17
109. D(H 15,C 9,N 2,C 1) -49.35 0.000091 -1.50 -50.85
110. D(H 20,C 12,N 6,C 4) 166.92 0.000010 -0.11 166.80
111. D(H 19,C 12,N 6,C 7) 104.40 -0.000006 -0.04 104.36
112. D(H 19,C 12,N 6,C 4) -72.68 0.000008 -0.09 -72.77
113. D(H 18,C 12,N 6,C 7) -136.70 0.000001 -0.10 -136.80
114. D(H 18,C 12,N 6,C 4) 46.22 0.000015 -0.15 46.07
115. D(H 23,C 13,N 0,C 1) -178.31 0.000034 -0.28 -178.59
116. D(H 22,C 13,N 0,C 3) 122.62 0.000042 -0.39 122.23
117. D(H 22,C 13,N 0,C 1) -57.58 0.000041 -0.30 -57.88
118. D(H 21,C 13,N 0,C 3) -118.48 0.000030 -0.43 -118.91
119. D(H 21,C 13,N 0,C 1) 61.31 0.000029 -0.33 60.98
----------------------------------------------------------------------------
Geometry step timings:
Preparation and reading OPT file: 0.000 s ( 0.740 %)
Internal coordinates : 0.000 s ( 0.987 %)
B/P matrices and projection : 0.002 s (36.227 %)
Hessian update/contruction : 0.000 s ( 9.376 %)
Making the step : 0.001 s (29.699 %)
Converting the step to Cartesian: 0.000 s ( 3.185 %)
Storing new data : 0.000 s ( 0.965 %)
Checking convergence : 0.000 s ( 1.346 %)
Final printing : 0.001 s (17.452 %)
Total time : 0.004 s
Time for energy+gradient : 27.067 s
Time for complete geometry iter : 27.101 s
*************************************************************
* GEOMETRY OPTIMIZATION CYCLE 15 *
*************************************************************
---------------------------------
CARTESIAN COORDINATES (ANGSTROEM)
---------------------------------
N 1.533181 0.656027 -0.079423
C 1.703073 -0.746047 -0.147598
N 0.541948 -1.526347 -0.084770
C 0.308020 1.374308 0.052616
C -0.806889 0.467912 0.125525
C -0.686643 -0.920340 0.053527
N -2.168822 0.705288 0.242164
C -2.763090 -0.524810 0.238089
N -1.898222 -1.535291 0.122806
C 0.677321 -2.975559 -0.146938
O 2.812602 -1.254073 -0.261485
O 0.261523 2.605822 0.088458
C -2.801740 2.004697 0.393761
C 2.767690 1.431087 -0.157905
H -3.852914 -0.633015 0.320926
H 1.301860 -3.257030 -1.015847
H -0.335950 -3.405279 -0.235616
H 1.171437 -3.363250 0.767060
H -2.369691 2.717193 -0.332462
H -2.627233 2.410916 1.410358
H -3.888879 1.897601 0.222487
H 3.280436 1.244216 -1.121793
H 3.458622 1.133010 0.654460
H 2.490958 2.495665 -0.067098
----------------------------
CARTESIAN COORDINATES (A.U.)
----------------------------
NO LB ZA FRAG MASS X Y Z
0 N 7.0000 0 14.007 2.897292 1.239711 -0.150089
1 C 6.0000 0 12.011 3.218341 -1.409825 -0.278920
2 N 7.0000 0 14.007 1.024134 -2.884378 -0.160193
3 C 6.0000 0 12.011 0.582073 2.597065 0.099429
4 C 6.0000 0 12.011 -1.524799 0.884226 0.237207
5 C 6.0000 0 12.011 -1.297566 -1.739191 0.101152
6 N 7.0000 0 14.007 -4.098479 1.332800 0.457624
7 C 6.0000 0 12.011 -5.221483 -0.991747 0.449923
8 N 7.0000 0 14.007 -3.587119 -2.901279 0.232069
9 C 6.0000 0 12.011 1.279951 -5.622992 -0.277673
10 O 8.0000 0 15.999 5.315048 -2.369855 -0.494136
11 O 8.0000 0 15.999 0.494207 4.924291 0.167162
12 C 6.0000 0 12.011 -5.294520 3.788328 0.744101
13 C 6.0000 0 12.011 5.230177 2.704362 -0.298398
14 H 1.0000 0 1.008 -7.280952 -1.196225 0.606463
15 H 1.0000 0 1.008 2.460160 -6.154895 -1.919673
16 H 1.0000 0 1.008 -0.634853 -6.435044 -0.445250
17 H 1.0000 0 1.008 2.213695 -6.355622 1.449533
18 H 1.0000 0 1.008 -4.478066 5.134751 -0.628263
19 H 1.0000 0 1.008 -4.964751 4.555972 2.665191
20 H 1.0000 0 1.008 -7.348917 3.585946 0.420439
21 H 1.0000 0 1.008 6.199125 2.351228 -2.119881
22 H 1.0000 0 1.008 6.535848 2.141079 1.236751
23 H 1.0000 0 1.008 4.707228 4.716123 -0.126796
--------------------------------
INTERNAL COORDINATES (ANGSTROEM)
--------------------------------
N 0 0 0 0.000000000000 0.00000000 0.00000000
C 1 0 0 1.413973670022 0.00000000 0.00000000
N 2 1 0 1.400366139101 116.79078106 0.00000000
C 1 2 3 1.426317695082 127.37455635 0.29089145
C 4 1 2 1.438711534762 110.67528226 0.52882739
C 3 2 1 1.376882616474 119.94163421 359.22854091
N 5 4 1 1.387376190151 131.08612229 180.71711644
C 7 5 4 1.366130101541 105.82576929 178.80029556
N 8 7 5 1.335050095687 113.57664078 359.73050547
C 3 2 1 1.456848234825 118.38079829 180.22575906
O 2 1 3 1.225608650612 121.61932308 179.72200194
O 4 1 2 1.232913183732 122.55476010 180.83846771
C 7 5 4 1.453282906689 126.10542342 356.44795568
C 1 2 3 1.459756919810 114.97855907 180.41236030
H 8 7 5 1.098310630566 121.34058178 179.89103987
H 10 3 2 1.106470843997 109.81673855 309.15581557
H 10 3 2 1.104192141832 107.77547714 188.30582327
H 10 3 2 1.108984684361 110.73159156 68.17375083
H 13 7 5 1.105313371975 109.73001236 46.07286829
H 13 7 5 1.108573934088 110.77746113 287.23171274
H 13 7 5 1.105747421311 108.99122984 166.80394936
H 14 1 2 1.107658864747 110.40720494 60.98253716
H 14 1 2 1.107327416450 110.20107023 302.12178213
H 14 1 2 1.103700075814 107.19744600 181.41337138
---------------------------
INTERNAL COORDINATES (A.U.)
---------------------------
N 0 0 0 0.000000000000 0.00000000 0.00000000
C 1 0 0 2.672022996917 0.00000000 0.00000000
N 2 1 0 2.646308490118 116.79078106 0.00000000
C 1 2 3 2.695349823671 127.37455635 0.29089145
C 4 1 2 2.718770786414 110.67528226 0.52882739
C 3 2 1 2.601931063693 119.94163421 359.22854091
N 5 4 1 2.621761044109 131.08612229 180.71711644
C 7 5 4 2.581611755218 105.82576929 178.80029556
N 8 7 5 2.522879055914 113.57664078 359.73050547
C 3 2 1 2.753044182506 118.38079829 180.22575906
O 2 1 3 2.316064697022 121.61932308 179.72200194
O 4 1 2 2.329868264155 122.55476010 180.83846771
C 7 5 4 2.746306688751 126.10542342 356.44795568
C 1 2 3 2.758540800537 114.97855907 180.41236030
H 8 7 5 2.075506301744 121.34058178 179.89103987
H 10 3 2 2.090926870323 109.81673855 309.15581557
H 10 3 2 2.086620747291 107.77547714 188.30582327
H 10 3 2 2.095677340156 110.73159156 68.17375083
H 13 7 5 2.088739565194 109.73001236 46.07286829
H 13 7 5 2.094901134630 110.77746113 287.23171274
H 13 7 5 2.089559799567 108.99122984 166.80394936
H 14 1 2 2.093171904182 110.40720494 60.98253716
H 14 1 2 2.092545557673 110.20107023 302.12178213
H 14 1 2 2.085690877277 107.19744600 181.41337138
------------------------------------------------------------------------------
___
/ \ - 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 ... 246
Number of shells ... 114
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 ... 796
# of shells in Aux-J ... 260
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 = 114
=> 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 ... 6555
Shell pairs after pre-screening ... 5626
Total number of primitive shell pairs ... 24083
Primitive shell pairs kept ... 14138
la=0 lb=0: 1685 shell pairs
la=1 lb=0: 2038 shell pairs
la=1 lb=1: 648 shell pairs
la=2 lb=0: 718 shell pairs
la=2 lb=1: 448 shell pairs
la=2 lb=2: 89 shell pairs
Checking whether 4 symmetric matrices of dimension 246 fit in memory
:Max Core in MB = 4096.00
MB in use = 11.01
MB left = 4084.99
MB needed = 0.93
Data fit in memory = YES
Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.0 sec)
Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 924.423036751001 Eh
Diagonalization of the overlap matrix:
Smallest eigenvalue ... 6.222e-04
Time for diagonalization ... 0.006 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 ... 116123
Total number of batches ... 1827
Average number of points per batch ... 63
Average number of grid points per atom ... 4838
Grids setup in 1.2 sec
Initializing property integral containers ... done ( 0.0 sec)
SHARK setup successfully completed in 1.4 seconds
Maximum memory used throughout the entire STARTUP-calculation: 49.8 MB
Occupation numbers will be reassigned to an Aufbau configuration
**** ENERGY FILE WAS UPDATED (orca.en.tmp) ****
Finished Guess after 0.1 sec
Maximum memory used throughout the entire GUESS-calculation: 18.0 MB
----------------------------------------D-I-I-S--------------------------------------------
Iteration Energy (Eh) Delta-E RMSDP MaxDP DIISErr Damp Time(sec)
-------------------------------------------------------------------------------------------
*** Starting incremental Fock matrix formation ***
1 -679.1138472053852411 0.00e+00 4.00e-05 1.89e-03 6.97e-03 0.700 1.9
2 -679.1138848332667521 -3.76e-05 3.71e-05 1.73e-03 5.39e-03 0.700 1.5
***Turning on AO-DIIS***
3 -679.1139137108879140 -2.89e-05 2.88e-05 1.31e-03 3.92e-03 0.700 1.4
*** Initializing SOSCF ***
---------------------------------------S-O-S-C-F--------------------------------------
Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec)
--------------------------------------------------------------------------------------
4 -679.1139341772596936 -2.05e-05 7.06e-05 3.16e-03 2.78e-03 1.4
*** Restarting incremental Fock matrix formation ***
5 -679.1139820510855998 -4.79e-05 3.99e-06 1.29e-04 1.46e-05 1.9
6 -679.1139820659969928 -1.49e-08 2.83e-06 7.80e-05 1.69e-05 1.3
7 -679.1139820620304590 3.97e-09 2.40e-06 7.33e-05 1.71e-05 1.3
**** Energy Check signals convergence ****
*****************************************************
* SUCCESS *
* SCF CONVERGED AFTER 7 CYCLES *
*****************************************************
**** ENERGY FILE WAS UPDATED (orca.en.tmp) ****
----------------
TOTAL SCF ENERGY
----------------
Total Energy : -679.11398207971195 Eh -18479.63094 eV
Components:
Nuclear Repulsion : 924.42303675100118 Eh 25154.82968 eV
Electronic Energy : -1603.53701883071312 Eh -43634.46062 eV
One Electron Energy: -2758.61651426328763 Eh -75065.77162 eV
Two Electron Energy: 1155.07949543257450 Eh 31431.31101 eV
Virial components:
Potential Energy : -1351.64328849873618 Eh -36780.08374 eV
Kinetic Energy : 672.52930641902424 Eh 18300.45280 eV
Virial Ratio : 2.00979091260089
DFT components:
N(Alpha) : 51.000061925967 electrons
N(Beta) : 51.000061925967 electrons
N(Total) : 102.000123851933 electrons
E(X) : -87.622733226067 Eh
E(C) : -3.472330998116 Eh
E(XC) : -91.095064224183 Eh
---------------
SCF CONVERGENCE
---------------
Last Energy change ... -3.9665e-09 Tolerance : 1.0000e-08
Last MAX-Density change ... 7.3335e-05 Tolerance : 1.0000e-07
Last RMS-Density change ... 2.4042e-06 Tolerance : 5.0000e-09
Last DIIS Error ... 2.7831e-03 Tolerance : 5.0000e-07
Last Orbital Gradient ... 1.7090e-05 Tolerance : 1.0000e-05
Last Orbital Rotation ... 3.6031e-05 Tolerance : 1.0000e-05
Total SCF time: 0 days 0 hours 0 min 12 sec
Finished LeanSCF after 12.3 sec
Maximum memory used throughout the entire LEANSCF-calculation: 28.6 MB
-------------------------------------------------------------------------------
DFT DISPERSION CORRECTION
DFTD4 V3.4.0
-------------------------------------------------------------------------------
------------------------- ----------------
Dispersion correction -0.029382631
------------------------- ----------------
------------------------- --------------------
FINAL SINGLE POINT ENERGY -679.143364711046
------------------------- --------------------
------------------------------------------------------------------------------
ORCA SCF GRADIENT CALCULATION
------------------------------------------------------------------------------
Nuc. rep. gradient (SHARK) ... done ( 0.0 sec)
HCore & Overlap gradient (SHARK) ... done ( 0.5 sec)
Split-RIJ-J gradient (SHARK) ... done ( 2.5 sec)
XC gradient ... done ( 8.8 sec)
Dispersion correction ... done ( 0.0 sec)
-------------------
DISPERSION GRADIENT
-------------------
1 N : 0.000362078 0.000234171 -0.000022105
2 C : 0.000364954 -0.000153183 -0.000036862
3 N : 0.000148674 -0.000425444 -0.000031396
4 C : 0.000163449 0.000407201 -0.000001575
5 C : -0.000387514 0.000005147 0.000031873
6 C : -0.000605605 -0.000098299 0.000045572
7 N : -0.000352561 -0.000002075 0.000029014
8 C : 0.000013896 -0.000113308 -0.000006025
9 N : -0.000411342 -0.000314474 0.000017382
10 C : 0.000111547 -0.000558258 -0.000031148
11 O : 0.000439452 -0.000198452 -0.000046840
12 O : 0.000133015 0.000530424 -0.000001623
13 C : -0.000410796 0.000382208 0.000062318
14 C : 0.000439313 0.000282018 -0.000026729
15 H : -0.000094779 -0.000055983 0.000004223
16 H : 0.000030068 -0.000108105 -0.000028724
17 H : 0.000015777 -0.000128346 -0.000011476
18 H : 0.000031975 -0.000120899 0.000024318
19 H : -0.000087687 0.000098773 -0.000008470
20 H : -0.000094427 0.000093720 0.000051118
21 H : -0.000079691 0.000077128 0.000005124
22 H : 0.000099685 0.000049154 -0.000035051
23 H : 0.000103723 0.000045099 0.000019573
24 H : 0.000066795 0.000071783 -0.000002491
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 ... 0.0018092320
RMS gradient ... 0.0002132200
MAX gradient ... 0.0006056055
------------------
CARTESIAN GRADIENT
------------------
1 N : 0.000426253 -0.000059406 -0.000210581
2 C : 0.000430584 -0.000018990 0.000150766
3 N : 0.000089870 -0.000085027 -0.000192852
4 C : -0.000238140 0.000265627 0.000410139
5 C : -0.000283762 0.000050248 -0.000094477
6 C : -0.000118206 0.000105623 0.000099198
7 N : 0.000120713 -0.000210799 -0.000064141
8 C : -0.000036683 -0.000283875 0.000052750
9 N : 0.000240909 0.000133918 -0.000005852
10 C : -0.000322032 -0.000291682 -0.000043074
11 O : -0.000366880 0.000160119 -0.000070261
12 O : -0.000027225 -0.000243698 -0.000165974
13 C : -0.000057121 0.000158050 -0.000044735
14 C : -0.000022060 0.000215530 -0.000059015
15 H : -0.000005382 0.000177479 0.000009096
16 H : 0.000123458 0.000147426 0.000068029
17 H : 0.000016406 0.000027349 -0.000003285
18 H : 0.000010723 0.000026190 0.000064470
19 H : 0.000041184 -0.000004761 0.000014893
20 H : 0.000052815 -0.000009274 0.000000272
21 H : -0.000002104 -0.000004078 0.000005410
22 H : -0.000099509 -0.000057305 -0.000007639
23 H : -0.000010652 -0.000136915 0.000076819
24 H : 0.000036841 -0.000061749 0.000010046
Difference to translation invariance:
: -0.0000000000 -0.0000000000 0.0000000000
Difference to rotation invariance:
: -0.0001790462 0.0001006945 -0.0003993450
Norm of the Cartesian gradient ... 0.0013372807
RMS gradient ... 0.0001576000
MAX gradient ... 0.0004305837
-------
TIMINGS
-------
Total SCF gradient time .... 11.801 sec
Densities .... 0.001 sec ( 0.0%)
One electron gradient .... 0.458 sec ( 3.9%)
RI-J Coulomb gradient .... 2.534 sec ( 21.5%)
XC gradient .... 8.780 sec ( 74.4%)
Maximum memory used throughout the entire SCFGRAD-calculation: 37.7 MB
------------------------------------------------------------------------------
ORCA GEOMETRY RELAXATION STEP
------------------------------------------------------------------------------
Reading the OPT-File .... done
Getting information on internals .... done
Copying old internal coords+grads .... done
Making the new internal coordinates .... (2022 redundants) done
Validating the new internal coordinates .... (2022 redundants) done
Calculating the B-matrix .... done
Calculating the G,G- and P matrices .... done
Transforming gradient to internals .... done
Projecting the internal gradient .... done
Number of atoms .... 24
Number of internal coordinates .... 119
Current Energy .... -679.143364711 Eh
Current gradient norm .... 0.001337281 Eh/bohr
Maximum allowed component of the step .... 0.300
Current trust radius .... 0.467
Updating the Hessian (BFGS) .... done
Forming the augmented Hessian .... done
Diagonalizing the augmented Hessian .... done
Last element of RFO vector .... 0.996974332
Lowest eigenvalues of augmented Hessian:
-0.000010168 0.000855608 0.002062534 0.006696137 0.015750409
Length of the computed step .... 0.077967378
The final length of the internal step .... 0.077967378
Converting the step to Cartesian space:
Initial RMS(Int)= 0.0071472579
Transforming coordinates:
Iter 0: RMS(Cart)= 0.0137685491 RMS(Int)= 0.5759662553
done
Storing new coordinates .... done
The predicted energy change is .... -0.000005115
Previously predicted energy change .... -0.000006677
Actually observed energy change .... -0.000008960
Ratio of predicted to observed change .... 1.341885836
New trust radius .... 0.466666667
.--------------------.
----------------------|Geometry convergence|-------------------------
Item value Tolerance Converged
---------------------------------------------------------------------
Energy change -0.0000089604 0.0000050000 NO
RMS gradient 0.0000874643 0.0001000000 YES
MAX gradient 0.0003919997 0.0003000000 NO
RMS step 0.0071472579 0.0020000000 NO
MAX step 0.0352312537 0.0040000000 NO
-------------------------------------------------------------------------
........................................................
Max(Bonds) 0.0003 Max(Angles) 0.16
Max(Dihed) 2.02 Max(Improp) 0.00
---------------------------------------------------------------------
The optimization has not yet converged - more geometry cycles are needed
---------------------------------------------------------------------------
Redundant Internal Coordinates
(Angstroem and degrees)
Definition Value dE/dq Step New-Value
----------------------------------------------------------------------------
1. B(C 1,N 0) 1.4140 -0.000027 -0.0002 1.4138
2. B(N 2,C 1) 1.4004 0.000134 -0.0001 1.4002
3. B(C 3,N 0) 1.4263 0.000310 0.0001 1.4264
4. B(C 4,C 3) 1.4387 -0.000000 -0.0000 1.4387
5. B(C 5,C 4) 1.3953 -0.000094 0.0001 1.3954
6. B(C 5,N 2) 1.3769 0.000042 -0.0001 1.3768
7. B(N 6,C 4) 1.3874 -0.000219 -0.0001 1.3873
8. B(C 7,N 6) 1.3661 -0.000004 0.0002 1.3663
9. B(N 8,C 7) 1.3351 -0.000005 -0.0001 1.3349
10. B(N 8,C 5) 1.3605 -0.000148 -0.0001 1.3604
11. B(C 9,N 2) 1.4568 0.000069 0.0000 1.4568
12. B(O 10,C 1) 1.2256 -0.000392 0.0001 1.2257
13. B(O 11,C 3) 1.2329 -0.000247 0.0000 1.2329
14. B(C 12,N 6) 1.4533 0.000101 0.0001 1.4533
15. B(C 13,N 0) 1.4598 -0.000102 -0.0001 1.4597
16. B(H 14,C 7) 1.0983 -0.000012 0.0000 1.0983
17. B(H 15,C 9) 1.1065 -0.000018 0.0003 1.1068
18. B(H 16,C 9) 1.1042 -0.000028 -0.0000 1.1042
19. B(H 17,C 9) 1.1090 0.000048 -0.0002 1.1088
20. B(H 18,C 12) 1.1053 0.000000 -0.0000 1.1053
21. B(H 19,C 12) 1.1086 0.000004 0.0000 1.1086
22. B(H 20,C 12) 1.1057 0.000004 -0.0000 1.1057
23. B(H 21,C 13) 1.1077 -0.000033 0.0001 1.1077
24. B(H 22,C 13) 1.1073 0.000087 -0.0001 1.1073
25. B(H 23,C 13) 1.1037 -0.000065 0.0000 1.1037
26. A(C 3,N 0,C 13) 117.65 0.000152 0.01 117.66
27. A(C 1,N 0,C 13) 114.98 -0.000061 0.01 114.98
28. A(C 1,N 0,C 3) 127.37 -0.000090 -0.01 127.36
29. A(N 0,C 1,N 2) 116.79 0.000012 0.02 116.81
30. A(N 0,C 1,O 10) 121.62 -0.000002 0.02 121.64
31. A(N 2,C 1,O 10) 121.59 -0.000011 -0.04 121.55
32. A(C 1,N 2,C 9) 118.38 0.000115 -0.03 118.36
33. A(C 1,N 2,C 5) 119.94 -0.000020 -0.00 119.94
34. A(C 5,N 2,C 9) 121.67 -0.000095 0.07 121.74
35. A(N 0,C 3,C 4) 110.68 0.000045 0.01 110.69
36. A(N 0,C 3,O 11) 122.55 0.000006 -0.03 122.53
37. A(C 4,C 3,O 11) 126.77 -0.000052 0.02 126.79
38. A(C 3,C 4,N 6) 131.09 0.000004 0.01 131.10
39. A(C 3,C 4,C 5) 123.88 -0.000029 -0.01 123.87
40. A(C 5,C 4,N 6) 105.02 0.000024 0.00 105.02
41. A(N 2,C 5,C 4) 121.33 0.000082 0.01 121.34
42. A(C 4,C 5,N 8) 111.74 0.000006 -0.01 111.73
43. A(N 2,C 5,N 8) 126.93 -0.000088 0.00 126.93
44. A(C 7,N 6,C 12) 128.02 0.000133 0.03 128.05
45. A(C 4,N 6,C 12) 126.11 -0.000172 -0.03 126.08
46. A(C 4,N 6,C 7) 105.83 0.000038 0.00 105.83
47. A(N 8,C 7,H 14) 125.08 0.000225 0.09 125.17
48. A(N 6,C 7,H 14) 121.34 -0.000135 -0.08 121.26
49. A(N 6,C 7,N 8) 113.58 -0.000089 -0.01 113.56
50. A(C 5,N 8,C 7) 103.84 0.000021 0.02 103.85
51. A(H 15,C 9,H 17) 107.87 0.000053 -0.04 107.82
52. A(N 2,C 9,H 17) 110.73 -0.000058 -0.09 110.64
53. A(H 15,C 9,H 16) 110.85 0.000131 -0.08 110.77
54. A(N 2,C 9,H 16) 107.78 0.000046 -0.05 107.72
55. A(H 16,C 9,H 17) 109.82 0.000033 0.16 109.98
56. A(N 2,C 9,H 15) 109.82 -0.000207 0.10 109.92
57. A(H 19,C 12,H 20) 109.41 0.000033 0.01 109.42
58. A(H 18,C 12,H 20) 110.18 0.000031 0.01 110.19
59. A(N 6,C 12,H 20) 108.99 0.000020 0.01 109.00
60. A(H 18,C 12,H 19) 107.74 0.000005 -0.01 107.74
61. A(N 6,C 12,H 19) 110.78 -0.000059 -0.02 110.76
62. A(N 6,C 12,H 18) 109.73 -0.000029 -0.01 109.72
63. A(H 21,C 13,H 23) 110.51 0.000058 -0.02 110.50
64. A(N 0,C 13,H 23) 107.20 0.000093 0.01 107.20
65. A(H 21,C 13,H 22) 107.71 0.000107 0.01 107.72
66. A(N 0,C 13,H 22) 110.20 -0.000176 -0.03 110.17
67. A(H 22,C 13,H 23) 110.84 0.000057 0.03 110.87
68. A(N 0,C 13,H 21) 110.41 -0.000144 -0.00 110.40
69. D(N 2,C 1,N 0,C 13) -179.59 0.000029 -0.06 -179.65
70. D(O 10,C 1,N 0,C 3) -179.99 -0.000036 0.05 -179.94
71. D(O 10,C 1,N 0,C 13) 0.13 -0.000045 0.03 0.16
72. D(N 2,C 1,N 0,C 3) 0.29 0.000037 -0.04 0.25
73. D(C 5,N 2,C 1,O 10) 179.51 0.000059 -0.05 179.46
74. D(C 5,N 2,C 1,N 0) -0.77 -0.000015 0.04 -0.73
75. D(C 9,N 2,C 1,N 0) -179.77 -0.000002 0.06 -179.71
76. D(C 9,N 2,C 1,O 10) 0.50 0.000071 -0.03 0.47
77. D(O 11,C 3,N 0,C 13) 0.71 0.000078 -0.01 0.70
78. D(O 11,C 3,N 0,C 1) -179.16 0.000069 -0.04 -179.20
79. D(C 4,C 3,N 0,C 1) 0.53 -0.000052 -0.06 0.46
80. D(C 4,C 3,N 0,C 13) -179.60 -0.000044 -0.04 -179.64
81. D(N 6,C 4,C 3,N 0) -179.28 0.000049 -0.19 -179.47
82. D(C 5,C 4,C 3,O 11) 178.73 -0.000078 0.15 178.88
83. D(C 5,C 4,C 3,N 0) -0.94 0.000050 0.18 -0.76
84. D(N 6,C 4,C 3,O 11) 0.39 -0.000079 -0.21 0.18
85. D(N 8,C 5,C 4,N 6) -0.13 -0.000026 0.03 -0.10
86. D(N 8,C 5,C 4,C 3) -178.83 -0.000026 -0.26 -179.09
87. D(N 2,C 5,C 4,C 3) 0.55 -0.000036 -0.19 0.36
88. D(N 8,C 5,N 2,C 9) -1.36 -0.000006 0.11 -1.25
89. D(N 2,C 5,C 4,N 6) 179.25 -0.000035 0.10 179.35
90. D(N 8,C 5,N 2,C 1) 179.67 0.000005 0.14 179.81
91. D(C 4,C 5,N 2,C 9) 179.36 0.000005 0.03 179.39
92. D(C 4,C 5,N 2,C 1) 0.39 0.000015 0.06 0.45
93. D(C 12,N 6,C 4,C 5) 177.87 0.000022 -0.01 177.86
94. D(C 12,N 6,C 4,C 3) -3.55 0.000023 0.30 -3.25
95. D(C 7,N 6,C 4,C 5) 0.23 0.000032 -0.07 0.15
96. D(C 7,N 6,C 4,C 3) 178.80 0.000032 0.24 179.04
97. D(H 14,C 7,N 6,C 4) 179.89 -0.000012 0.06 179.95
98. D(N 8,C 7,N 6,C 12) -177.86 -0.000010 0.03 -177.82
99. D(N 8,C 7,N 6,C 4) -0.27 -0.000029 0.09 -0.18
100. D(H 14,C 7,N 6,C 12) 2.30 0.000008 -0.00 2.30
101. D(C 5,N 8,C 7,H 14) -179.98 -0.000006 -0.04 -180.02
102. D(C 5,N 8,C 7,N 6) 0.19 0.000013 -0.07 0.11
103. D(C 7,N 8,C 5,C 4) -0.03 0.000008 0.02 -0.01
104. D(C 7,N 8,C 5,N 2) -179.37 0.000017 -0.05 -179.42
105. D(H 17,C 9,N 2,C 1) 68.17 0.000008 -2.02 66.16
106. D(H 16,C 9,N 2,C 5) 9.32 0.000055 -1.88 7.44
107. D(H 16,C 9,N 2,C 1) -171.69 0.000044 -1.91 -173.60
108. D(H 15,C 9,N 2,C 5) 130.17 0.000121 -1.95 128.22
109. D(H 15,C 9,N 2,C 1) -50.84 0.000109 -1.98 -52.82
110. D(H 20,C 12,N 6,C 4) 166.80 0.000015 -0.12 166.68
111. D(H 19,C 12,N 6,C 7) 104.36 0.000016 -0.04 104.32
112. D(H 19,C 12,N 6,C 4) -72.77 0.000032 -0.11 -72.88
113. D(H 18,C 12,N 6,C 7) -136.80 -0.000033 -0.07 -136.87
114. D(H 18,C 12,N 6,C 4) 46.07 -0.000017 -0.14 45.93
115. D(H 23,C 13,N 0,C 1) -178.59 0.000040 0.26 -178.33
116. D(H 22,C 13,N 0,C 3) 122.23 0.000057 0.26 122.49
117. D(H 22,C 13,N 0,C 1) -57.88 0.000064 0.28 -57.60
118. D(H 21,C 13,N 0,C 3) -118.91 -0.000011 0.25 -118.65
119. D(H 21,C 13,N 0,C 1) 60.98 -0.000004 0.27 61.26
----------------------------------------------------------------------------
Geometry step timings:
Preparation and reading OPT file: 0.000 s ( 0.693 %)
Internal coordinates : 0.000 s ( 0.894 %)
B/P matrices and projection : 0.002 s (36.059 %)
Hessian update/contruction : 0.000 s ( 9.651 %)
Making the step : 0.001 s (29.602 %)
Converting the step to Cartesian: 0.000 s ( 3.262 %)
Storing new data : 0.000 s ( 0.983 %)
Checking convergence : 0.000 s ( 1.385 %)
Final printing : 0.001 s (17.449 %)
Total time : 0.004 s
Time for energy+gradient : 25.787 s
Time for complete geometry iter : 25.821 s
*************************************************************
* GEOMETRY OPTIMIZATION CYCLE 16 *
*************************************************************
---------------------------------
CARTESIAN COORDINATES (ANGSTROEM)
---------------------------------
N 1.532922 0.655898 -0.078294
C 1.702499 -0.746010 -0.147051
N 0.541520 -1.526417 -0.085267
C 0.307557 1.374173 0.052659
C -0.807702 0.468027 0.122140
C -0.687130 -0.920334 0.051741
N -2.169444 0.705202 0.240080
C -2.763660 -0.525091 0.236646
N -1.898491 -1.535304 0.122554
C 0.678237 -2.975536 -0.146699
O 2.811981 -1.254791 -0.258929
O 0.261710 2.605674 0.089816
C -2.801867 2.004995 0.390986
C 2.767690 1.430699 -0.154274
H -3.853614 -0.631841 0.319685
H 1.274363 -3.260685 -1.034533
H -0.336696 -3.406892 -0.201501
H 1.203951 -3.356992 0.751884
H -2.368595 2.717041 -0.334920
H -2.627589 2.411158 1.407656
H -3.888960 1.898631 0.218980
H 3.279453 1.248014 -1.119586
H 3.458852 1.128026 0.656101
H 2.491612 2.495052 -0.058571
----------------------------
CARTESIAN COORDINATES (A.U.)
----------------------------
NO LB ZA FRAG MASS X Y Z
0 N 7.0000 0 14.007 2.896803 1.239467 -0.147955
1 C 6.0000 0 12.011 3.217257 -1.409754 -0.277886
2 N 7.0000 0 14.007 1.023324 -2.884510 -0.161132
3 C 6.0000 0 12.011 0.581198 2.596812 0.099511
4 C 6.0000 0 12.011 -1.526335 0.884443 0.230811
5 C 6.0000 0 12.011 -1.298487 -1.739179 0.097776
6 N 7.0000 0 14.007 -4.099656 1.332639 0.453685
7 C 6.0000 0 12.011 -5.222560 -0.992278 0.447196
8 N 7.0000 0 14.007 -3.587628 -2.901304 0.231594
9 C 6.0000 0 12.011 1.281683 -5.622948 -0.277222
10 O 8.0000 0 15.999 5.313874 -2.371211 -0.489304
11 O 8.0000 0 15.999 0.494561 4.924011 0.169728
12 C 6.0000 0 12.011 -5.294761 3.788892 0.738857
13 C 6.0000 0 12.011 5.230175 2.703628 -0.291536
14 H 1.0000 0 1.008 -7.282275 -1.194006 0.604116
15 H 1.0000 0 1.008 2.408197 -6.161801 -1.954984
16 H 1.0000 0 1.008 -0.636263 -6.438093 -0.380781
17 H 1.0000 0 1.008 2.275138 -6.343795 1.420854
18 H 1.0000 0 1.008 -4.475995 5.134463 -0.632907
19 H 1.0000 0 1.008 -4.965424 4.556429 2.660083
20 H 1.0000 0 1.008 -7.349068 3.587893 0.413812
21 H 1.0000 0 1.008 6.197267 2.358405 -2.115712
22 H 1.0000 0 1.008 6.536284 2.131661 1.239850
23 H 1.0000 0 1.008 4.708464 4.714966 -0.110683
--------------------------------
INTERNAL COORDINATES (ANGSTROEM)
--------------------------------
N 0 0 0 0.000000000000 0.00000000 0.00000000
C 1 0 0 1.413799470325 0.00000000 0.00000000
N 2 1 0 1.400259253399 116.81100158 0.00000000
C 1 2 3 1.426390034927 127.36075047 0.25087666
C 4 1 2 1.438655970871 110.68431137 0.46345596
C 3 2 1 1.376839968457 119.92946496 359.27310155
N 5 4 1 1.387265211820 131.09947417 180.52988268
C 7 5 4 1.366281434188 105.82795692 179.04293858
N 8 7 5 1.334939887658 113.56419214 359.82363364
C 3 2 1 1.456849508019 118.34008963 180.29223430
O 2 1 3 1.225693316278 121.64238757 179.81410675
O 4 1 2 1.232914012922 122.52697495 180.79976578
C 7 5 4 1.453338743111 126.07735441 356.75077391
C 1 2 3 1.459705559099 114.98211726 180.34911010
H 8 7 5 1.098312878552 121.26085697 179.94857876
H 10 3 2 1.106763113787 109.91639135 307.18104868
H 10 3 2 1.104156116813 107.72353614 186.39861363
H 10 3 2 1.108753877063 110.64252302 66.15467663
H 13 7 5 1.105293565595 109.71735525 45.93331535
H 13 7 5 1.108583465174 110.76206247 287.11920829
H 13 7 5 1.105743976275 109.00371809 166.68105292
H 14 1 2 1.107746669248 110.40277164 61.25630433
H 14 1 2 1.107259671543 110.17154319 302.40488204
H 14 1 2 1.103733342957 107.20282897 181.66994149
---------------------------
INTERNAL COORDINATES (A.U.)
---------------------------
N 0 0 0 0.000000000000 0.00000000 0.00000000
C 1 0 0 2.671693807196 0.00000000 0.00000000
N 2 1 0 2.646106505413 116.81100158 0.00000000
C 1 2 3 2.695486526166 127.36075047 0.25087666
C 4 1 2 2.718665785876 110.68431137 0.46345596
C 3 2 1 2.601850470621 119.92946496 359.27310155
N 5 4 1 2.621551325456 131.09947417 180.52988268
C 7 5 4 2.581897732476 105.82795692 179.04293858
N 8 7 5 2.522670792922 113.56419214 359.82363364
C 3 2 1 2.753046588494 118.34008963 180.29223430
O 2 1 3 2.316224691943 121.64238757 179.81410675
O 4 1 2 2.329869831097 122.52697495 180.79976578
C 7 5 4 2.746412204296 126.07735441 356.75077391
C 1 2 3 2.758443742860 114.98211726 180.34911010
H 8 7 5 2.075510549822 121.26085697 179.94857876
H 10 3 2 2.091479180184 109.91639135 307.18104868
H 10 3 2 2.086552669870 107.72353614 186.39861363
H 10 3 2 2.095241177573 110.64252302 66.15467663
H 13 7 5 2.088702136560 109.71735525 45.93331535
H 13 7 5 2.094919145773 110.76206247 287.11920829
H 13 7 5 2.089553289393 109.00371809 166.68105292
H 14 1 2 2.093337830642 110.40277164 61.25630433
H 14 1 2 2.092417538351 110.17154319 302.40488204
H 14 1 2 2.085753743066 107.20282897 181.66994149
------------------------------------------------------------------------------
___
/ \ - P O W E R E D B Y -
/ \
| | | _ _ __ _____ __ __
| | | | | | | / \ | _ \ | | / |
\ \/ | | | | / \ | | | | | | / /
/ \ \ | |__| | / /\ \ | |_| | | |/ /
| | | | __ | / /__\ \ | / | \
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\ / | | | | | | | | | |\ \ | | \ \
\___/ |_| |_| |__| |__| |_| \__\ |__| \__/
- O R C A' S B I G F R I E N D -
&
- I N T E G R A L F E E D E R -
v1 FN, 2020, v2 2021, v3 2022-2024
------------------------------------------------------------------------------
----------------------
SHARK INTEGRAL PACKAGE
----------------------
Number of atoms ... 24
Number of basis functions ... 246
Number of shells ... 114
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 ... 796
# of shells in Aux-J ... 260
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 = 114
=> 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 ... 6555
Shell pairs after pre-screening ... 5625
Total number of primitive shell pairs ... 24083
Primitive shell pairs kept ... 14135
la=0 lb=0: 1684 shell pairs
la=1 lb=0: 2038 shell pairs
la=1 lb=1: 648 shell pairs
la=2 lb=0: 718 shell pairs
la=2 lb=1: 448 shell pairs
la=2 lb=2: 89 shell pairs
Checking whether 4 symmetric matrices of dimension 246 fit in memory
:Max Core in MB = 4096.00
MB in use = 11.01
MB left = 4084.99
MB needed = 0.93
Data fit in memory = YES
Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.0 sec)
Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 924.444687440781 Eh
Diagonalization of the overlap matrix:
Smallest eigenvalue ... 6.214e-04
Time for diagonalization ... 0.006 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 ... 116127
Total number of batches ... 1828
Average number of points per batch ... 63
Average number of grid points per atom ... 4839
Grids setup in 1.2 sec
Initializing property integral containers ... done ( 0.0 sec)
SHARK setup successfully completed in 1.4 seconds
Maximum memory used throughout the entire STARTUP-calculation: 49.8 MB
Occupation numbers will be reassigned to an Aufbau configuration
**** ENERGY FILE WAS UPDATED (orca.en.tmp) ****
Finished Guess after 0.1 sec
Maximum memory used throughout the entire GUESS-calculation: 18.0 MB
----------------------------------------D-I-I-S--------------------------------------------
Iteration Energy (Eh) Delta-E RMSDP MaxDP DIISErr Damp Time(sec)
-------------------------------------------------------------------------------------------
*** Starting incremental Fock matrix formation ***
1 -679.1137609679811931 0.00e+00 4.12e-05 2.58e-03 9.61e-03 0.700 1.9
2 -679.1138245001167206 -6.35e-05 3.92e-05 2.37e-03 7.44e-03 0.700 1.4
***Turning on AO-DIIS***
3 -679.1138732444443349 -4.87e-05 3.09e-05 1.79e-03 5.40e-03 0.700 1.4
4 -679.1139077882345418 -3.45e-05 7.65e-05 4.31e-03 3.84e-03 0.000 1.4
*** Initializing SOSCF ***
---------------------------------------S-O-S-C-F--------------------------------------
Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec)
--------------------------------------------------------------------------------------
5 -679.1139885923522570 -8.08e-05 2.88e-06 9.38e-05 5.94e-05 1.5
*** Restarting incremental Fock matrix formation ***
6 -679.1139886243028059 -3.20e-08 3.91e-06 1.69e-04 1.98e-05 1.9
7 -679.1139885570277102 6.73e-08 2.71e-06 1.26e-04 6.39e-05 1.3
8 -679.1139886359368347 -7.89e-08 1.01e-06 3.98e-05 4.77e-06 1.3
9 -679.1139886310257907 4.91e-09 7.19e-07 3.18e-05 1.16e-05 1.3
**** Energy Check signals convergence ****
*****************************************************
* SUCCESS *
* SCF CONVERGED AFTER 9 CYCLES *
*****************************************************
**** ENERGY FILE WAS UPDATED (orca.en.tmp) ****
----------------
TOTAL SCF ENERGY
----------------
Total Energy : -679.11398863502075 Eh -18479.63112 eV
Components:
Nuclear Repulsion : 924.44468744078119 Eh 25155.41882 eV
Electronic Energy : -1603.55867607580194 Eh -43635.04994 eV
One Electron Energy: -2758.65992070117863 Eh -75066.95277 eV
Two Electron Energy: 1155.10124462537669 Eh 31431.90283 eV
Virial components:
Potential Energy : -1351.64386269384977 Eh -36780.09937 eV
Kinetic Energy : 672.52987405882891 Eh 18300.46825 eV
Virial Ratio : 2.00979007004768
DFT components:
N(Alpha) : 51.000065942809 electrons
N(Beta) : 51.000065942809 electrons
N(Total) : 102.000131885618 electrons
E(X) : -87.622881228044 Eh
E(C) : -3.472343409290 Eh
E(XC) : -91.095224637335 Eh
---------------
SCF CONVERGENCE
---------------
Last Energy change ... -4.9110e-09 Tolerance : 1.0000e-08
Last MAX-Density change ... 3.1802e-05 Tolerance : 1.0000e-07
Last RMS-Density change ... 7.1907e-07 Tolerance : 5.0000e-09
Last DIIS Error ... 5.9421e-05 Tolerance : 5.0000e-07
Last Orbital Gradient ... 1.1581e-05 Tolerance : 1.0000e-05
Last Orbital Rotation ... 2.2157e-05 Tolerance : 1.0000e-05
Total SCF time: 0 days 0 hours 0 min 14 sec
Finished LeanSCF after 14.9 sec
Maximum memory used throughout the entire LEANSCF-calculation: 28.5 MB
-------------------------------------------------------------------------------
DFT DISPERSION CORRECTION
DFTD4 V3.4.0
-------------------------------------------------------------------------------
------------------------- ----------------
Dispersion correction -0.029383864
------------------------- ----------------
------------------------- --------------------
FINAL SINGLE POINT ENERGY -679.143372499476
------------------------- --------------------
------------------------------------------------------------------------------
ORCA SCF GRADIENT CALCULATION
------------------------------------------------------------------------------
Nuc. rep. gradient (SHARK) ... done ( 0.0 sec)
HCore & Overlap gradient (SHARK) ... done ( 0.5 sec)
Split-RIJ-J gradient (SHARK) ... done ( 2.5 sec)
XC gradient ... done ( 8.8 sec)
Dispersion correction ... done ( 0.0 sec)
-------------------
DISPERSION GRADIENT
-------------------
1 N : 0.000362138 0.000234269 -0.000021889
2 C : 0.000364774 -0.000153260 -0.000036630
3 N : 0.000148645 -0.000425493 -0.000031571
4 C : 0.000163399 0.000407193 -0.000001513
5 C : -0.000387432 0.000005248 0.000031158
6 C : -0.000605079 -0.000098406 0.000045184
7 N : -0.000352723 -0.000002060 0.000028579
8 C : 0.000012932 -0.000113377 -0.000006429
9 N : -0.000411261 -0.000314628 0.000017781
10 C : 0.000111929 -0.000558238 -0.000030991
11 O : 0.000439281 -0.000198593 -0.000045782
12 O : 0.000133118 0.000530403 -0.000001118
13 C : -0.000410699 0.000382342 0.000061874
14 C : 0.000439435 0.000281989 -0.000026013
15 H : -0.000094817 -0.000055957 0.000004255
16 H : 0.000029760 -0.000109133 -0.000029779
17 H : 0.000015868 -0.000128350 -0.000010344
18 H : 0.000032268 -0.000119673 0.000023375
19 H : -0.000087658 0.000098786 -0.000008552
20 H : -0.000094463 0.000093753 0.000051034
21 H : -0.000079690 0.000077155 0.000005052
22 H : 0.000099773 0.000049335 -0.000035017
23 H : 0.000103670 0.000044944 0.000019591
24 H : 0.000066834 0.000071753 -0.000002255
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 ... 0.0018090044
RMS gradient ... 0.0002131932
MAX gradient ... 0.0006050794
------------------
CARTESIAN GRADIENT
------------------
1 N : 0.000529114 -0.000043207 -0.000201473
2 C : 0.000280915 0.000146937 0.000048040
3 N : 0.000069295 -0.000192336 -0.000266209
4 C : -0.000354715 0.000183551 0.000546385
5 C : -0.000396916 0.000144883 -0.000268590
6 C : -0.000074628 0.000110148 0.000102371
7 N : 0.000146075 -0.000202661 0.000090457
8 C : -0.000057132 -0.000624049 -0.000116840
9 N : 0.000365249 0.000268186 0.000150093
10 C : -0.000361758 -0.000391590 0.000013788
11 O : -0.000316553 0.000084268 -0.000001375
12 O : 0.000045337 -0.000254274 -0.000198436
13 C : -0.000081044 0.000209548 -0.000063669
14 C : -0.000012645 0.000219691 -0.000016067
15 H : -0.000021256 0.000334951 0.000006810
16 H : 0.000156285 0.000164787 0.000058728
17 H : 0.000002071 0.000092892 -0.000005119
18 H : 0.000071675 0.000058465 0.000049617
19 H : 0.000063033 -0.000016947 0.000025631
20 H : 0.000075044 -0.000016047 0.000003590
21 H : -0.000001252 -0.000002897 0.000005359
22 H : -0.000107946 -0.000070544 -0.000045283
23 H : -0.000045500 -0.000166988 0.000071263
24 H : 0.000027252 -0.000036769 0.000010930
Difference to translation invariance:
: -0.0000000000 -0.0000000000 0.0000000000
Difference to rotation invariance:
: -0.0001753697 0.0001091455 -0.0004209634
Norm of the Cartesian gradient ... 0.0016836852
RMS gradient ... 0.0001984242
MAX gradient ... 0.0006240487
-------
TIMINGS
-------
Total SCF gradient time .... 11.865 sec
Densities .... 0.001 sec ( 0.0%)
One electron gradient .... 0.471 sec ( 4.0%)
RI-J Coulomb gradient .... 2.523 sec ( 21.3%)
XC gradient .... 8.844 sec ( 74.5%)
Maximum memory used throughout the entire SCFGRAD-calculation: 37.7 MB
------------------------------------------------------------------------------
ORCA GEOMETRY RELAXATION STEP
------------------------------------------------------------------------------
Reading the OPT-File .... done
Getting information on internals .... done
Copying old internal coords+grads .... done
Making the new internal coordinates .... (2022 redundants) done
Validating the new internal coordinates .... (2022 redundants) done
Calculating the B-matrix .... done
Calculating the G,G- and P matrices .... done
Transforming gradient to internals .... done
Projecting the internal gradient .... done
Number of atoms .... 24
Number of internal coordinates .... 119
Current Energy .... -679.143372499 Eh
Current gradient norm .... 0.001683685 Eh/bohr
Maximum allowed component of the step .... 0.300
Current trust radius .... 0.467
Updating the Hessian (BFGS) .... done
Forming the augmented Hessian .... done
Diagonalizing the augmented Hessian .... done
Last element of RFO vector .... 0.992307271
Lowest eigenvalues of augmented Hessian:
-0.000016325 0.000657892 0.001408513 0.006764889 0.015749900
Length of the computed step .... 0.124759095
The final length of the internal step .... 0.124759095
Converting the step to Cartesian space:
Initial RMS(Int)= 0.0114366475
Transforming coordinates:
Iter 0: RMS(Cart)= 0.0220695425 RMS(Int)= 0.5759912754
done
Storing new coordinates .... done
The predicted energy change is .... -0.000008289
Previously predicted energy change .... -0.000005115
Actually observed energy change .... -0.000007788
Ratio of predicted to observed change .... 1.522707176
New trust radius .... 0.311111111
.--------------------.
----------------------|Geometry convergence|-------------------------
Item value Tolerance Converged
---------------------------------------------------------------------
Energy change -0.0000077884 0.0000050000 NO
RMS gradient 0.0001071012 0.0001000000 NO
MAX gradient 0.0004085963 0.0003000000 NO
RMS step 0.0114366475 0.0020000000 NO
MAX step 0.0573895584 0.0040000000 NO
-------------------------------------------------------------------------
........................................................
Max(Bonds) 0.0005 Max(Angles) 0.21
Max(Dihed) 3.29 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,N 0) 1.4138 -0.000085 -0.0001 1.4137
2. B(N 2,C 1) 1.4003 0.000094 -0.0002 1.4000
3. B(C 3,N 0) 1.4264 0.000309 -0.0002 1.4262
4. B(C 4,C 3) 1.4387 -0.000035 -0.0000 1.4386
5. B(C 5,C 4) 1.3954 -0.000078 0.0001 1.3955
6. B(C 5,N 2) 1.3768 0.000026 -0.0001 1.3768
7. B(N 6,C 4) 1.3873 -0.000293 0.0000 1.3873
8. B(C 7,N 6) 1.3663 0.000064 0.0002 1.3664
9. B(N 8,C 7) 1.3349 -0.000043 -0.0001 1.3348
10. B(N 8,C 5) 1.3604 -0.000217 -0.0000 1.3604
11. B(C 9,N 2) 1.4568 0.000056 -0.0001 1.4567
12. B(O 10,C 1) 1.2257 -0.000321 0.0003 1.2259
13. B(O 11,C 3) 1.2329 -0.000261 0.0001 1.2330
14. B(C 12,N 6) 1.4533 0.000121 -0.0001 1.4533
15. B(C 13,N 0) 1.4597 -0.000146 0.0000 1.4597
16. B(H 14,C 7) 1.0983 -0.000011 0.0000 1.0983
17. B(H 15,C 9) 1.1068 -0.000002 0.0005 1.1072
18. B(H 16,C 9) 1.1042 -0.000041 0.0000 1.1042
19. B(H 17,C 9) 1.1088 0.000053 -0.0004 1.1083
20. B(H 18,C 12) 1.1053 -0.000006 -0.0000 1.1053
21. B(H 19,C 12) 1.1086 0.000008 0.0000 1.1086
22. B(H 20,C 12) 1.1057 0.000003 0.0000 1.1057
23. B(H 21,C 13) 1.1077 -0.000002 -0.0000 1.1077
24. B(H 22,C 13) 1.1073 0.000070 -0.0000 1.1072
25. B(H 23,C 13) 1.1037 -0.000038 0.0001 1.1038
26. A(C 3,N 0,C 13) 117.66 0.000181 -0.01 117.65
27. A(C 1,N 0,C 13) 114.98 -0.000064 0.03 115.01
28. A(C 1,N 0,C 3) 127.36 -0.000117 -0.02 127.34
29. A(N 0,C 1,N 2) 116.81 0.000066 0.02 116.83
30. A(N 0,C 1,O 10) 121.64 0.000027 0.04 121.68
31. A(N 2,C 1,O 10) 121.55 -0.000093 -0.06 121.49
32. A(C 1,N 2,C 9) 118.34 0.000104 -0.05 118.29
33. A(C 1,N 2,C 5) 119.93 -0.000074 -0.00 119.93
34. A(C 5,N 2,C 9) 121.72 -0.000031 0.09 121.82
35. A(N 0,C 3,C 4) 110.68 0.000071 0.01 110.70
36. A(N 0,C 3,O 11) 122.53 -0.000093 -0.03 122.49
37. A(C 4,C 3,O 11) 126.79 0.000022 0.02 126.81
38. A(C 3,C 4,N 6) 131.10 0.000035 0.01 131.11
39. A(C 3,C 4,C 5) 123.87 -0.000076 -0.01 123.86
40. A(C 5,C 4,N 6) 105.02 0.000041 0.00 105.03
41. A(N 2,C 5,C 4) 121.34 0.000130 -0.00 121.34
42. A(C 4,C 5,N 8) 111.73 -0.000013 -0.01 111.72
43. A(N 2,C 5,N 8) 126.93 -0.000117 0.01 126.94
44. A(C 7,N 6,C 12) 128.05 0.000209 0.01 128.06
45. A(C 4,N 6,C 12) 126.08 -0.000244 -0.01 126.07
46. A(C 4,N 6,C 7) 105.83 0.000036 -0.00 105.83
47. A(N 8,C 7,H 14) 125.17 0.000409 0.07 125.25
48. A(N 6,C 7,H 14) 121.26 -0.000279 -0.07 121.19
49. A(N 6,C 7,N 8) 113.56 -0.000130 -0.00 113.56
50. A(C 5,N 8,C 7) 103.85 0.000065 0.01 103.87
51. A(H 15,C 9,H 17) 107.82 0.000045 -0.05 107.78
52. A(N 2,C 9,H 17) 110.64 -0.000086 -0.12 110.53
53. A(H 15,C 9,H 16) 110.77 0.000182 -0.17 110.60
54. A(N 2,C 9,H 16) 107.72 -0.000024 -0.07 107.65
55. A(H 16,C 9,H 17) 109.98 0.000111 0.21 110.19
56. A(N 2,C 9,H 15) 109.92 -0.000229 0.19 110.11
57. A(H 19,C 12,H 20) 109.42 0.000044 -0.00 109.42
58. A(H 18,C 12,H 20) 110.19 0.000050 -0.00 110.19
59. A(N 6,C 12,H 20) 109.00 0.000037 0.01 109.02
60. A(H 18,C 12,H 19) 107.74 0.000011 -0.00 107.73
61. A(N 6,C 12,H 19) 110.76 -0.000087 -0.00 110.76
62. A(N 6,C 12,H 18) 109.72 -0.000055 -0.00 109.71
63. A(H 21,C 13,H 23) 110.50 0.000070 0.01 110.51
64. A(N 0,C 13,H 23) 107.20 0.000106 -0.00 107.20
65. A(H 21,C 13,H 22) 107.72 0.000141 0.01 107.73
66. A(N 0,C 13,H 22) 110.17 -0.000234 0.02 110.19
67. A(H 22,C 13,H 23) 110.87 0.000083 -0.04 110.84
68. A(N 0,C 13,H 21) 110.40 -0.000172 -0.01 110.39
69. D(N 2,C 1,N 0,C 13) -179.65 0.000003 -0.05 -179.70
70. D(O 10,C 1,N 0,C 3) -179.94 0.000008 -0.00 -179.94
71. D(O 10,C 1,N 0,C 13) 0.16 -0.000006 0.01 0.18
72. D(N 2,C 1,N 0,C 3) 0.25 0.000017 -0.07 0.18
73. D(C 5,N 2,C 1,O 10) 179.46 0.000018 0.02 179.48
74. D(C 5,N 2,C 1,N 0) -0.73 0.000009 0.09 -0.64
75. D(C 9,N 2,C 1,N 0) -179.71 0.000036 -0.08 -179.79
76. D(C 9,N 2,C 1,O 10) 0.48 0.000045 -0.15 0.33
77. D(O 11,C 3,N 0,C 13) 0.70 0.000096 -0.12 0.58
78. D(O 11,C 3,N 0,C 1) -179.20 0.000082 -0.10 -179.30
79. D(C 4,C 3,N 0,C 1) 0.46 -0.000058 -0.04 0.42
80. D(C 4,C 3,N 0,C 13) -179.64 -0.000044 -0.06 -179.70
81. D(N 6,C 4,C 3,N 0) -179.47 0.000039 -0.25 -179.72
82. D(C 5,C 4,C 3,O 11) 178.88 -0.000067 0.20 179.09
83. D(C 5,C 4,C 3,N 0) -0.76 0.000081 0.15 -0.62
84. D(N 6,C 4,C 3,O 11) 0.18 -0.000109 -0.19 -0.02
85. D(N 8,C 5,C 4,N 6) -0.10 -0.000033 0.05 -0.04
86. D(N 8,C 5,C 4,C 3) -179.09 -0.000067 -0.26 -179.34
87. D(N 2,C 5,C 4,C 3) 0.36 -0.000066 -0.14 0.22
88. D(N 8,C 5,N 2,C 9) -1.24 -0.000010 0.32 -0.92
89. D(N 2,C 5,C 4,N 6) 179.35 -0.000032 0.17 179.52
90. D(N 8,C 5,N 2,C 1) 179.81 0.000016 0.15 179.96
91. D(C 4,C 5,N 2,C 9) 179.40 -0.000012 0.18 179.58
92. D(C 4,C 5,N 2,C 1) 0.46 0.000014 0.00 0.46
93. D(C 12,N 6,C 4,C 5) 177.86 0.000010 0.00 177.87
94. D(C 12,N 6,C 4,C 3) -3.25 0.000046 0.34 -2.90
95. D(C 7,N 6,C 4,C 5) 0.16 -0.000002 -0.06 0.10
96. D(C 7,N 6,C 4,C 3) 179.04 0.000034 0.28 179.33
97. D(H 14,C 7,N 6,C 4) 179.95 -0.000000 0.06 180.01
98. D(N 8,C 7,N 6,C 12) -177.82 0.000039 -0.01 -177.83
99. D(N 8,C 7,N 6,C 4) -0.18 0.000037 0.05 -0.12
100. D(H 14,C 7,N 6,C 12) 2.30 0.000002 0.00 2.30
101. D(C 5,N 8,C 7,H 14) 179.98 -0.000018 -0.03 179.96
102. D(C 5,N 8,C 7,N 6) 0.11 -0.000056 -0.02 0.10
103. D(C 7,N 8,C 5,C 4) -0.01 0.000054 -0.02 -0.03
104. D(C 7,N 8,C 5,N 2) -179.41 0.000051 -0.15 -179.57
105. D(H 17,C 9,N 2,C 1) 66.15 -0.000042 -3.12 63.03
106. D(H 16,C 9,N 2,C 5) 7.44 0.000056 -3.15 4.28
107. D(H 16,C 9,N 2,C 1) -173.60 0.000028 -2.98 -176.58
108. D(H 15,C 9,N 2,C 5) 128.22 0.000128 -3.29 124.93
109. D(H 15,C 9,N 2,C 1) -52.82 0.000100 -3.11 -55.93
110. D(H 20,C 12,N 6,C 4) 166.68 0.000008 -0.18 166.50
111. D(H 19,C 12,N 6,C 7) 104.32 0.000039 -0.10 104.22
112. D(H 19,C 12,N 6,C 4) -72.88 0.000032 -0.18 -73.06
113. D(H 18,C 12,N 6,C 7) -136.87 -0.000035 -0.11 -136.98
114. D(H 18,C 12,N 6,C 4) 45.93 -0.000042 -0.18 45.75
115. D(H 23,C 13,N 0,C 1) -178.33 0.000049 -0.44 -178.77
116. D(H 22,C 13,N 0,C 3) 122.49 0.000067 -0.45 122.04
117. D(H 22,C 13,N 0,C 1) -57.60 0.000079 -0.47 -58.06
118. D(H 21,C 13,N 0,C 3) -118.66 -0.000013 -0.43 -119.08
119. D(H 21,C 13,N 0,C 1) 61.26 -0.000001 -0.45 60.81
----------------------------------------------------------------------------
Geometry step timings:
Preparation and reading OPT file: 0.000 s ( 0.726 %)
Internal coordinates : 0.000 s ( 0.880 %)
B/P matrices and projection : 0.002 s (35.878 %)
Hessian update/contruction : 0.000 s ( 9.437 %)
Making the step : 0.001 s (30.158 %)
Converting the step to Cartesian: 0.000 s ( 3.410 %)
Storing new data : 0.000 s ( 0.990 %)
Checking convergence : 0.000 s ( 1.320 %)
Final printing : 0.001 s (17.202 %)
Total time : 0.005 s
Time for energy+gradient : 28.468 s
Time for complete geometry iter : 28.501 s
*************************************************************
* GEOMETRY OPTIMIZATION CYCLE 17 *
*************************************************************
---------------------------------
CARTESIAN COORDINATES (ANGSTROEM)
---------------------------------
N 1.532854 0.655440 -0.075698
C 1.701895 -0.746374 -0.144792
N 0.541030 -1.526710 -0.084495
C 0.307484 1.373779 0.052906
C -0.808339 0.468119 0.118403
C -0.687753 -0.920427 0.049624
N -2.169955 0.705406 0.237621
C -2.764270 -0.525020 0.235093
N -1.899166 -1.535143 0.121491
C 0.679345 -2.975467 -0.148269
O 2.811297 -1.256399 -0.254572
O 0.262607 2.605366 0.092342
C -2.802096 2.005387 0.387551
C 2.767741 1.430382 -0.148919
H -3.854358 -0.630377 0.318265
H 1.227822 -3.265495 -1.065320
H -0.336131 -3.409097 -0.149364
H 1.254060 -3.349694 0.722391
H -2.367277 2.717263 -0.337576
H -2.629245 2.411409 1.404535
H -3.888974 1.899671 0.213781
H 3.285215 1.241959 -1.110052
H 3.454199 1.133502 0.667522
H 2.490615 2.495220 -0.061167
----------------------------
CARTESIAN COORDINATES (A.U.)
----------------------------
NO LB ZA FRAG MASS X Y Z
0 N 7.0000 0 14.007 2.896674 1.238603 -0.143048
1 C 6.0000 0 12.011 3.216115 -1.410443 -0.273618
2 N 7.0000 0 14.007 1.022398 -2.885064 -0.159672
3 C 6.0000 0 12.011 0.581061 2.596067 0.099978
4 C 6.0000 0 12.011 -1.527540 0.884616 0.223749
5 C 6.0000 0 12.011 -1.299666 -1.739356 0.093775
6 N 7.0000 0 14.007 -4.100621 1.333023 0.449039
7 C 6.0000 0 12.011 -5.223713 -0.992144 0.444262
8 N 7.0000 0 14.007 -3.588904 -2.901001 0.229585
9 C 6.0000 0 12.011 1.283776 -5.622818 -0.280187
10 O 8.0000 0 15.999 5.312582 -2.374249 -0.481072
11 O 8.0000 0 15.999 0.496255 4.923428 0.174502
12 C 6.0000 0 12.011 -5.295193 3.789633 0.732364
13 C 6.0000 0 12.011 5.230272 2.703030 -0.281416
14 H 1.0000 0 1.008 -7.283681 -1.191239 0.601434
15 H 1.0000 0 1.008 2.320247 -6.170891 -2.013163
16 H 1.0000 0 1.008 -0.635195 -6.442260 -0.282257
17 H 1.0000 0 1.008 2.369830 -6.330005 1.365120
18 H 1.0000 0 1.008 -4.473505 5.134883 -0.637927
19 H 1.0000 0 1.008 -4.968554 4.556903 2.654187
20 H 1.0000 0 1.008 -7.349095 3.589858 0.403987
21 H 1.0000 0 1.008 6.208157 2.346963 -2.097694
22 H 1.0000 0 1.008 6.527491 2.142009 1.261434
23 H 1.0000 0 1.008 4.706581 4.715283 -0.115588
--------------------------------
INTERNAL COORDINATES (ANGSTROEM)
--------------------------------
N 0 0 0 0.000000000000 0.00000000 0.00000000
C 1 0 0 1.413659637530 0.00000000 0.00000000
N 2 1 0 1.400059532374 116.83588154 0.00000000
C 1 2 3 1.426212036014 127.34361488 0.18036705
C 4 1 2 1.438601088980 110.69720788 0.41881552
C 3 2 1 1.376762250665 119.91970975 359.36436831
N 5 4 1 1.387268948854 131.11100767 180.27976868
C 7 5 4 1.366442009379 105.82584368 179.32624296
N 8 7 5 1.334787855668 113.55970680 359.87375995
C 3 2 1 1.456741391827 118.27419984 180.21224981
O 2 1 3 1.225948977107 121.67657806 179.88093799
O 4 1 2 1.233034597493 122.49542156 180.70153122
C 7 5 4 1.453283591506 126.07183778 357.09517647
C 1 2 3 1.459740312728 115.01270406 180.29701950
H 8 7 5 1.098321529860 121.19230383 180.01170868
H 10 3 2 1.107215497162 110.10863622 304.06763219
H 10 3 2 1.104186224208 107.65502587 183.41924387
H 10 3 2 1.108327842962 110.52670394 63.03244267
H 13 7 5 1.105279418865 109.71402058 45.74934231
H 13 7 5 1.108597635854 110.75877308 286.94198326
H 13 7 5 1.105746844200 109.01512098 166.50015523
H 14 1 2 1.107727096591 110.39025379 60.81130882
H 14 1 2 1.107221355691 110.19104453 301.93696964
H 14 1 2 1.103802244687 107.20295911 181.23336055
---------------------------
INTERNAL COORDINATES (A.U.)
---------------------------
N 0 0 0 0.000000000000 0.00000000 0.00000000
C 1 0 0 2.671429561511 0.00000000 0.00000000
N 2 1 0 2.645729087373 116.83588154 0.00000000
C 1 2 3 2.695150156969 127.34361488 0.18036705
C 4 1 2 2.718562074132 110.69720788 0.41881552
C 3 2 1 2.601703605277 119.91970975 359.36436831
N 5 4 1 2.621558387427 131.11100767 180.27976868
C 7 5 4 2.582201175612 105.82584368 179.32624296
N 8 7 5 2.522383494097 113.55970680 359.87375995
C 3 2 1 2.752842278501 118.27419984 180.21224981
O 2 1 3 2.316707820894 121.67657806 179.88093799
O 4 1 2 2.330097702912 122.49542156 180.70153122
C 7 5 4 2.746307982869 126.07183778 357.09517647
C 1 2 3 2.758509417701 115.01270406 180.29701950
H 8 7 5 2.075526898425 121.19230383 180.01170868
H 10 3 2 2.092334060870 110.10863622 304.06763219
H 10 3 2 2.086609564602 107.65502587 183.41924387
H 10 3 2 2.094436089798 110.52670394 63.03244267
H 13 7 5 2.088675403114 109.71402058 45.74934231
H 13 7 5 2.094945924477 110.75877308 286.94198326
H 13 7 5 2.089558708986 109.01512098 166.50015523
H 14 1 2 2.093300843680 110.39025379 60.81130882
H 14 1 2 2.092345131885 110.19104453 301.93696964
H 14 1 2 2.085883948465 107.20295911 181.23336055
------------------------------------------------------------------------------
___
/ \ - 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 ... 246
Number of shells ... 114
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 ... 796
# of shells in Aux-J ... 260
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 = 114
=> 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 ... 6555
Shell pairs after pre-screening ... 5627
Total number of primitive shell pairs ... 24083
Primitive shell pairs kept ... 14141
la=0 lb=0: 1685 shell pairs
la=1 lb=0: 2038 shell pairs
la=1 lb=1: 649 shell pairs
la=2 lb=0: 718 shell pairs
la=2 lb=1: 448 shell pairs
la=2 lb=2: 89 shell pairs
Checking whether 4 symmetric matrices of dimension 246 fit in memory
:Max Core in MB = 4096.00
MB in use = 11.01
MB left = 4084.99
MB needed = 0.93
Data fit in memory = YES
Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.0 sec)
Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 924.454167159046 Eh
Diagonalization of the overlap matrix:
Smallest eigenvalue ... 6.205e-04
Time for diagonalization ... 0.006 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 ... 116126
Total number of batches ... 1827
Average number of points per batch ... 63
Average number of grid points per atom ... 4839
Grids setup in 1.2 sec
Initializing property integral containers ... done ( 0.0 sec)
SHARK setup successfully completed in 1.3 seconds
Maximum memory used throughout the entire STARTUP-calculation: 49.8 MB
Occupation numbers will be reassigned to an Aufbau configuration
**** ENERGY FILE WAS UPDATED (orca.en.tmp) ****
Finished Guess after 0.1 sec
Maximum memory used throughout the entire GUESS-calculation: 18.0 MB
----------------------------------------D-I-I-S--------------------------------------------
Iteration Energy (Eh) Delta-E RMSDP MaxDP DIISErr Damp Time(sec)
-------------------------------------------------------------------------------------------
*** Starting incremental Fock matrix formation ***
1 -679.1134211780829446 0.00e+00 6.21e-05 4.09e-03 1.55e-02 0.700 1.9
2 -679.1135825240728536 -1.61e-04 5.96e-05 3.75e-03 1.20e-02 0.700 1.5
***Turning on AO-DIIS***
3 -679.1137063160981597 -1.24e-04 4.73e-05 2.84e-03 8.72e-03 0.700 1.4
4 -679.1137940516032359 -8.77e-05 1.18e-04 6.84e-03 6.19e-03 0.000 1.4
*** Initializing SOSCF ***
---------------------------------------S-O-S-C-F--------------------------------------
Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec)
--------------------------------------------------------------------------------------
5 -679.1139993059052813 -2.05e-04 5.24e-06 1.49e-04 9.57e-05 1.5
*** Restarting incremental Fock matrix formation ***
6 -679.1139993551996668 -4.93e-08 9.67e-06 4.01e-04 4.95e-05 1.9
7 -679.1139988443603670 5.11e-07 7.31e-06 3.01e-04 1.62e-04 1.4
8 -679.1139994207899235 -5.76e-07 1.69e-06 6.30e-05 9.15e-06 1.4
9 -679.1139994078803284 1.29e-08 1.23e-06 4.87e-05 2.44e-05 1.3
10 -679.1139994205084349 -1.26e-08 3.59e-07 1.19e-05 2.34e-06 1.3
*** Gradient check signals convergence ***
*****************************************************
* SUCCESS *
* SCF CONVERGED AFTER 10 CYCLES *
*****************************************************
**** ENERGY FILE WAS UPDATED (orca.en.tmp) ****
----------------
TOTAL SCF ENERGY
----------------
Total Energy : -679.11399941623313 Eh -18479.63141 eV
Components:
Nuclear Repulsion : 924.45416715904571 Eh 25155.67678 eV
Electronic Energy : -1603.56816657527884 Eh -43635.30819 eV
One Electron Energy: -2758.67803227547574 Eh -75067.44561 eV
Two Electron Energy: 1155.10986570019691 Eh 31432.13742 eV
Virial components:
Potential Energy : -1351.64333772835244 Eh -36780.08508 eV
Kinetic Energy : 672.52933831211942 Eh 18300.45367 eV
Virial Ratio : 2.00979089049206
DFT components:
N(Alpha) : 51.000069132133 electrons
N(Beta) : 51.000069132133 electrons
N(Total) : 102.000138264267 electrons
E(X) : -87.622839852158 Eh
E(C) : -3.472347438960 Eh
E(XC) : -91.095187291118 Eh
---------------
SCF CONVERGENCE
---------------
Last Energy change ... 1.2628e-08 Tolerance : 1.0000e-08
Last MAX-Density change ... 1.1925e-05 Tolerance : 1.0000e-07
Last RMS-Density change ... 3.5930e-07 Tolerance : 5.0000e-09
Last DIIS Error ... 9.5703e-05 Tolerance : 5.0000e-07
Last Orbital Gradient ... 2.3413e-06 Tolerance : 1.0000e-05
Last Orbital Rotation ... 1.2618e-05 Tolerance : 1.0000e-05
Total SCF time: 0 days 0 hours 0 min 16 sec
Finished LeanSCF after 16.5 sec
Maximum memory used throughout the entire LEANSCF-calculation: 28.6 MB
-------------------------------------------------------------------------------
DFT DISPERSION CORRECTION
DFTD4 V3.4.0
-------------------------------------------------------------------------------
------------------------- ----------------
Dispersion correction -0.029384305
------------------------- ----------------
------------------------- --------------------
FINAL SINGLE POINT ENERGY -679.143383720783
------------------------- --------------------
------------------------------------------------------------------------------
ORCA SCF GRADIENT CALCULATION
------------------------------------------------------------------------------
Nuc. rep. gradient (SHARK) ... done ( 0.0 sec)
HCore & Overlap gradient (SHARK) ... done ( 0.5 sec)
Split-RIJ-J gradient (SHARK) ... done ( 2.5 sec)
XC gradient ... done ( 8.8 sec)
Dispersion correction ... done ( 0.0 sec)
-------------------
DISPERSION GRADIENT
-------------------
1 N : 0.000362186 0.000234334 -0.000021295
2 C : 0.000364484 -0.000153559 -0.000036013
3 N : 0.000148638 -0.000425509 -0.000031351
4 C : 0.000163531 0.000407139 -0.000001555
5 C : -0.000387088 0.000005456 0.000030295
6 C : -0.000604078 -0.000098576 0.000044731
7 N : -0.000353057 -0.000001825 0.000027953
8 C : 0.000011472 -0.000113449 -0.000006918
9 N : -0.000411276 -0.000314828 0.000018237
10 C : 0.000112366 -0.000558187 -0.000031385
11 O : 0.000439001 -0.000199033 -0.000044230
12 O : 0.000133441 0.000530326 -0.000000617
13 C : -0.000410723 0.000382483 0.000061260
14 C : 0.000439446 0.000282166 -0.000025159
15 H : -0.000094851 -0.000055922 0.000004289
16 H : 0.000029250 -0.000110832 -0.000031631
17 H : 0.000015992 -0.000128378 -0.000008678
18 H : 0.000032675 -0.000117640 0.000021661
19 H : -0.000087648 0.000098811 -0.000008655
20 H : -0.000094502 0.000093779 0.000050908
21 H : -0.000079675 0.000077185 0.000004935
22 H : 0.000099826 0.000049111 -0.000034613
23 H : 0.000103792 0.000045248 0.000020071
24 H : 0.000066801 0.000071702 -0.000002239
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 ... 0.0018086135
RMS gradient ... 0.0002131471
MAX gradient ... 0.0006040780
------------------
CARTESIAN GRADIENT
------------------
1 N : 0.000465542 0.000000947 -0.000119638
2 C : -0.000141712 0.000349002 0.000048657
3 N : -0.000021508 -0.000294981 -0.000294140
4 C : -0.000376212 -0.000067896 0.000468642
5 C : -0.000417429 0.000230790 -0.000401627
6 C : 0.000069561 0.000080222 0.000110235
7 N : 0.000109618 -0.000092687 0.000213802
8 C : -0.000046801 -0.000943855 -0.000170073
9 N : 0.000365226 0.000387199 0.000197076
10 C : -0.000219404 -0.000341585 0.000091111
11 O : -0.000067926 -0.000162793 0.000013306
12 O : 0.000175718 -0.000132396 -0.000138775
13 C : -0.000072989 0.000185548 -0.000089405
14 C : -0.000006212 0.000204258 0.000044665
15 H : -0.000035930 0.000462438 0.000007118
16 H : 0.000155240 0.000116499 0.000040004
17 H : -0.000037359 0.000152926 -0.000011328
18 H : 0.000119314 0.000058294 -0.000002725
19 H : 0.000066129 -0.000018643 0.000027935
20 H : 0.000078143 -0.000023197 0.000008542
21 H : -0.000000426 0.000005986 0.000003700
22 H : -0.000097629 -0.000042970 -0.000071548
23 H : -0.000094154 -0.000133804 0.000043550
24 H : 0.000031200 0.000020696 -0.000019081
Difference to translation invariance:
: 0.0000000000 0.0000000000 -0.0000000000
Difference to rotation invariance:
: -0.0002087088 0.0001438999 -0.0004321071
Norm of the Cartesian gradient ... 0.0018323589
RMS gradient ... 0.0002159456
MAX gradient ... 0.0009438546
-------
TIMINGS
-------
Total SCF gradient time .... 11.769 sec
Densities .... 0.001 sec ( 0.0%)
One electron gradient .... 0.458 sec ( 3.9%)
RI-J Coulomb gradient .... 2.496 sec ( 21.2%)
XC gradient .... 8.786 sec ( 74.7%)
Maximum memory used throughout the entire SCFGRAD-calculation: 37.7 MB
------------------------------------------------------------------------------
ORCA GEOMETRY RELAXATION STEP
------------------------------------------------------------------------------
Reading the OPT-File .... done
Getting information on internals .... done
Copying old internal coords+grads .... done
Making the new internal coordinates .... (2022 redundants) done
Validating the new internal coordinates .... (2022 redundants) done
Calculating the B-matrix .... done
Calculating the G,G- and P matrices .... done
Transforming gradient to internals .... done
Projecting the internal gradient .... done
Number of atoms .... 24
Number of internal coordinates .... 119
Current Energy .... -679.143383721 Eh
Current gradient norm .... 0.001832359 Eh/bohr
Maximum allowed component of the step .... 0.300
Current trust radius .... 0.311
Updating the Hessian (BFGS) .... done
Forming the augmented Hessian .... done
Diagonalizing the augmented Hessian .... done
Last element of RFO vector .... 0.996217882
Lowest eigenvalues of augmented Hessian:
-0.000011815 0.000566233 0.001338966 0.006717524 0.015745532
Length of the computed step .... 0.087220220
The final length of the internal step .... 0.087220220
Converting the step to Cartesian space:
Initial RMS(Int)= 0.0079954645
Transforming coordinates:
Iter 0: RMS(Cart)= 0.0155603545 RMS(Int)= 0.8142536462
done
Storing new coordinates .... done
The predicted energy change is .... -0.000005952
Previously predicted energy change .... -0.000008289
Actually observed energy change .... -0.000011221
Ratio of predicted to observed change .... 1.353705926
New trust radius .... 0.311111111
.--------------------.
----------------------|Geometry convergence|-------------------------
Item value Tolerance Converged
---------------------------------------------------------------------
Energy change -0.0000112213 0.0000050000 NO
RMS gradient 0.0001132733 0.0001000000 NO
MAX gradient 0.0005458642 0.0003000000 NO
RMS step 0.0079954645 0.0020000000 NO
MAX step 0.0428238905 0.0040000000 NO
-------------------------------------------------------------------------
........................................................
Max(Bonds) 0.0003 Max(Angles) 0.16
Max(Dihed) 2.45 Max(Improp) 0.00
---------------------------------------------------------------------
The optimization has not yet converged - more geometry cycles are needed
---------------------------------------------------------------------------
Redundant Internal Coordinates
(Angstroem and degrees)
Definition Value dE/dq Step New-Value
----------------------------------------------------------------------------
1. B(C 1,N 0) 1.4137 -0.000056 -0.0000 1.4136
2. B(N 2,C 1) 1.4001 -0.000024 -0.0001 1.3999
3. B(C 3,N 0) 1.4262 0.000133 -0.0003 1.4259
4. B(C 4,C 3) 1.4386 -0.000063 0.0000 1.4386
5. B(C 5,C 4) 1.3955 -0.000018 0.0001 1.3955
6. B(C 5,N 2) 1.3768 -0.000017 -0.0000 1.3767
7. B(N 6,C 4) 1.3873 -0.000284 0.0002 1.3875
8. B(C 7,N 6) 1.3664 0.000146 -0.0000 1.3664
9. B(N 8,C 7) 1.3348 -0.000102 -0.0000 1.3348
10. B(N 8,C 5) 1.3604 -0.000209 0.0001 1.3605
11. B(C 9,N 2) 1.4567 0.000008 -0.0002 1.4566
12. B(O 10,C 1) 1.2259 0.000005 0.0002 1.2261
13. B(O 11,C 3) 1.2330 -0.000143 0.0002 1.2332
14. B(C 12,N 6) 1.4533 0.000091 -0.0002 1.4531
15. B(C 13,N 0) 1.4597 -0.000114 0.0001 1.4598
16. B(H 14,C 7) 1.0983 -0.000009 0.0000 1.0983
17. B(H 15,C 9) 1.1072 0.000017 0.0003 1.1075
18. B(H 16,C 9) 1.1042 -0.000029 0.0001 1.1043
19. B(H 17,C 9) 1.1083 0.000039 -0.0003 1.1080
20. B(H 18,C 12) 1.1053 -0.000007 0.0000 1.1053
21. B(H 19,C 12) 1.1086 0.000010 0.0000 1.1086
22. B(H 20,C 12) 1.1057 0.000002 0.0000 1.1058
23. B(H 21,C 13) 1.1077 0.000020 -0.0000 1.1077
24. B(H 22,C 13) 1.1072 0.000011 -0.0000 1.1072
25. B(H 23,C 13) 1.1038 0.000014 0.0001 1.1039
26. A(C 3,N 0,C 13) 117.64 0.000048 -0.00 117.64
27. A(C 1,N 0,C 13) 115.01 0.000086 0.00 115.02
28. A(C 1,N 0,C 3) 127.34 -0.000134 0.00 127.34
29. A(N 0,C 1,N 2) 116.84 0.000124 0.01 116.84
30. A(N 0,C 1,O 10) 121.68 0.000138 -0.00 121.67
31. A(N 2,C 1,O 10) 121.49 -0.000262 -0.00 121.49
32. A(C 1,N 2,C 9) 118.27 0.000004 -0.03 118.25
33. A(C 1,N 2,C 5) 119.92 -0.000122 0.01 119.93
34. A(C 5,N 2,C 9) 121.80 0.000117 0.04 121.84
35. A(N 0,C 3,C 4) 110.70 0.000103 -0.00 110.70
36. A(N 0,C 3,O 11) 122.50 -0.000260 0.02 122.51
37. A(C 4,C 3,O 11) 126.81 0.000156 -0.01 126.79
38. A(C 3,C 4,N 6) 131.11 0.000075 -0.01 131.10
39. A(C 3,C 4,C 5) 123.86 -0.000123 0.01 123.87
40. A(C 5,C 4,N 6) 105.03 0.000049 -0.00 105.02
41. A(N 2,C 5,C 4) 121.34 0.000152 -0.02 121.32
42. A(C 4,C 5,N 8) 111.72 -0.000044 0.00 111.72
43. A(N 2,C 5,N 8) 126.94 -0.000108 0.02 126.96
44. A(C 7,N 6,C 12) 128.06 0.000233 -0.04 128.02
45. A(C 4,N 6,C 12) 126.07 -0.000255 0.04 126.12
46. A(C 4,N 6,C 7) 105.83 0.000023 -0.01 105.82
47. A(N 8,C 7,H 14) 125.25 0.000546 -0.06 125.19
48. A(N 6,C 7,H 14) 121.19 -0.000407 0.05 121.24
49. A(N 6,C 7,N 8) 113.56 -0.000138 0.02 113.58
50. A(C 5,N 8,C 7) 103.87 0.000111 -0.01 103.86
51. A(H 15,C 9,H 17) 107.78 -0.000005 -0.00 107.77
52. A(N 2,C 9,H 17) 110.53 -0.000055 -0.05 110.47
53. A(H 15,C 9,H 16) 110.60 0.000188 -0.16 110.44
54. A(N 2,C 9,H 16) 107.66 -0.000138 -0.02 107.63
55. A(H 16,C 9,H 17) 110.19 0.000170 0.08 110.26
56. A(N 2,C 9,H 15) 110.11 -0.000158 0.16 110.27
57. A(H 19,C 12,H 20) 109.42 0.000043 -0.02 109.40
58. A(H 18,C 12,H 20) 110.19 0.000049 -0.03 110.17
59. A(N 6,C 12,H 20) 109.02 0.000053 -0.01 109.01
60. A(H 18,C 12,H 19) 107.73 0.000016 0.01 107.75
61. A(N 6,C 12,H 19) 110.76 -0.000104 0.03 110.78
62. A(N 6,C 12,H 18) 109.71 -0.000057 0.02 109.73
63. A(H 21,C 13,H 23) 110.51 0.000024 0.00 110.51
64. A(N 0,C 13,H 23) 107.20 0.000125 -0.03 107.17
65. A(H 21,C 13,H 22) 107.73 0.000150 -0.01 107.72
66. A(N 0,C 13,H 22) 110.19 -0.000235 0.06 110.25
67. A(H 22,C 13,H 23) 110.84 0.000080 -0.05 110.79
68. A(N 0,C 13,H 21) 110.39 -0.000151 0.03 110.42
69. D(N 2,C 1,N 0,C 13) -179.70 -0.000008 -0.04 -179.75
70. D(O 10,C 1,N 0,C 3) -179.94 0.000028 -0.08 -180.02
71. D(O 10,C 1,N 0,C 13) 0.18 0.000014 0.01 0.19
72. D(N 2,C 1,N 0,C 3) 0.18 0.000005 -0.14 0.04
73. D(C 5,N 2,C 1,O 10) 179.48 -0.000012 0.11 179.59
74. D(C 5,N 2,C 1,N 0) -0.64 0.000011 0.16 -0.47
75. D(C 9,N 2,C 1,N 0) -179.79 0.000048 -0.21 -180.00
76. D(C 9,N 2,C 1,O 10) 0.33 0.000025 -0.27 0.06
77. D(O 11,C 3,N 0,C 13) 0.58 0.000060 -0.11 0.47
78. D(O 11,C 3,N 0,C 1) -179.30 0.000047 -0.01 -179.31
79. D(C 4,C 3,N 0,C 1) 0.42 -0.000047 0.10 0.52
80. D(C 4,C 3,N 0,C 13) -179.70 -0.000034 0.00 -179.70
81. D(N 6,C 4,C 3,N 0) -179.72 0.000002 -0.04 -179.76
82. D(C 5,C 4,C 3,O 11) 179.09 -0.000018 0.02 179.11
83. D(C 5,C 4,C 3,N 0) -0.62 0.000083 -0.10 -0.71
84. D(N 6,C 4,C 3,O 11) -0.02 -0.000098 0.08 0.06
85. D(N 8,C 5,C 4,N 6) -0.04 -0.000020 -0.00 -0.04
86. D(N 8,C 5,C 4,C 3) -179.34 -0.000083 0.04 -179.30
87. D(N 2,C 5,C 4,C 3) 0.22 -0.000077 0.14 0.36
88. D(N 8,C 5,N 2,C 9) -0.92 -0.000008 0.34 -0.58
89. D(N 2,C 5,C 4,N 6) 179.52 -0.000014 0.10 179.62
90. D(N 8,C 5,N 2,C 1) 179.96 0.000031 -0.06 179.90
91. D(C 4,C 5,N 2,C 9) 179.58 -0.000016 0.23 179.81
92. D(C 4,C 5,N 2,C 1) 0.46 0.000023 -0.17 0.29
93. D(C 12,N 6,C 4,C 5) 177.87 0.000000 0.01 177.88
94. D(C 12,N 6,C 4,C 3) -2.90 0.000068 -0.03 -2.94
95. D(C 7,N 6,C 4,C 5) 0.10 -0.000025 0.01 0.11
96. D(C 7,N 6,C 4,C 3) 179.33 0.000043 -0.04 179.29
97. D(H 14,C 7,N 6,C 4) -179.99 0.000011 -0.01 -179.99
98. D(N 8,C 7,N 6,C 12) -177.84 0.000053 -0.02 -177.86
99. D(N 8,C 7,N 6,C 4) -0.13 0.000065 -0.02 -0.14
100. D(H 14,C 7,N 6,C 12) 2.30 0.000000 -0.01 2.29
101. D(C 5,N 8,C 7,H 14) 179.95 -0.000020 0.00 179.95
102. D(C 5,N 8,C 7,N 6) 0.10 -0.000075 0.02 0.11
103. D(C 7,N 8,C 5,C 4) -0.03 0.000056 -0.01 -0.04
104. D(C 7,N 8,C 5,N 2) -179.57 0.000048 -0.11 -179.68
105. D(H 17,C 9,N 2,C 1) 63.03 -0.000078 -2.00 61.04
106. D(H 16,C 9,N 2,C 5) 4.28 0.000050 -2.34 1.94
107. D(H 16,C 9,N 2,C 1) -176.58 0.000010 -1.95 -178.53
108. D(H 15,C 9,N 2,C 5) 124.93 0.000101 -2.45 122.48
109. D(H 15,C 9,N 2,C 1) -55.93 0.000062 -2.06 -57.99
110. D(H 20,C 12,N 6,C 4) 166.50 0.000001 -0.08 166.42
111. D(H 19,C 12,N 6,C 7) 104.22 0.000047 -0.09 104.13
112. D(H 19,C 12,N 6,C 4) -73.06 0.000024 -0.10 -73.15
113. D(H 18,C 12,N 6,C 7) -136.98 -0.000033 -0.05 -137.03
114. D(H 18,C 12,N 6,C 4) 45.75 -0.000056 -0.06 45.69
115. D(H 23,C 13,N 0,C 1) -178.77 0.000020 -0.43 -179.20
116. D(H 22,C 13,N 0,C 3) 122.04 0.000047 -0.38 121.66
117. D(H 22,C 13,N 0,C 1) -58.06 0.000058 -0.47 -58.53
118. D(H 21,C 13,N 0,C 3) -119.08 -0.000009 -0.34 -119.43
119. D(H 21,C 13,N 0,C 1) 60.81 0.000002 -0.43 60.38
----------------------------------------------------------------------------
Geometry step timings:
Preparation and reading OPT file: 0.000 s ( 0.727 %)
Internal coordinates : 0.000 s ( 0.881 %)
B/P matrices and projection : 0.002 s (35.280 %)
Hessian update/contruction : 0.000 s ( 9.718 %)
Making the step : 0.001 s (30.476 %)
Converting the step to Cartesian: 0.000 s ( 3.261 %)
Storing new data : 0.000 s ( 0.992 %)
Checking convergence : 0.000 s ( 1.476 %)
Final printing : 0.001 s (17.188 %)
Total time : 0.005 s
Time for energy+gradient : 29.874 s
Time for complete geometry iter : 29.908 s
*************************************************************
* GEOMETRY OPTIMIZATION CYCLE 18 *
*************************************************************
---------------------------------
CARTESIAN COORDINATES (ANGSTROEM)
---------------------------------
N 1.533120 0.655125 -0.073063
C 1.701894 -0.746695 -0.142002
N 0.541098 -1.526907 -0.081249
C 0.307986 1.373649 0.053044
C -0.808007 0.468158 0.118410
C -0.687937 -0.920505 0.049752
N -2.169860 0.705992 0.236397
C -2.764428 -0.524260 0.233554
N -1.899773 -1.534821 0.120561
C 0.679792 -2.975243 -0.149807
O 2.811454 -1.256947 -0.251057
O 0.263017 2.605382 0.092773
C -2.802624 2.005578 0.385463
C 2.768210 1.429901 -0.145794
H -3.854538 -0.630248 0.315806
H 1.193356 -3.267629 -1.086457
H -0.334448 -3.410496 -0.114039
H 1.287055 -3.346999 0.699124
H -2.366896 2.717982 -0.338605
H -2.632603 2.411514 1.402964
H -3.889079 1.899518 0.209206
H 3.290358 1.235833 -1.103228
H 3.451600 1.139708 0.675577
H 2.489853 2.495109 -0.066029
----------------------------
CARTESIAN COORDINATES (A.U.)
----------------------------
NO LB ZA FRAG MASS X Y Z
0 N 7.0000 0 14.007 2.897176 1.238007 -0.138069
1 C 6.0000 0 12.011 3.216114 -1.411049 -0.268345
2 N 7.0000 0 14.007 1.022526 -2.885436 -0.153538
3 C 6.0000 0 12.011 0.582008 2.595820 0.100238
4 C 6.0000 0 12.011 -1.526912 0.884690 0.223762
5 C 6.0000 0 12.011 -1.300013 -1.739502 0.094018
6 N 7.0000 0 14.007 -4.100441 1.334132 0.446726
7 C 6.0000 0 12.011 -5.224011 -0.990707 0.441353
8 N 7.0000 0 14.007 -3.590050 -2.900392 0.227827
9 C 6.0000 0 12.011 1.284621 -5.622394 -0.283095
10 O 8.0000 0 15.999 5.312878 -2.375285 -0.474430
11 O 8.0000 0 15.999 0.497031 4.923459 0.175315
12 C 6.0000 0 12.011 -5.296192 3.789993 0.728419
13 C 6.0000 0 12.011 5.231159 2.702122 -0.275511
14 H 1.0000 0 1.008 -7.284020 -1.190996 0.596786
15 H 1.0000 0 1.008 2.255116 -6.174925 -2.053106
16 H 1.0000 0 1.008 -0.632016 -6.444904 -0.215503
17 H 1.0000 0 1.008 2.432181 -6.324911 1.321154
18 H 1.0000 0 1.008 -4.472786 5.136241 -0.639870
19 H 1.0000 0 1.008 -4.974898 4.557100 2.651218
20 H 1.0000 0 1.008 -7.349294 3.589569 0.395341
21 H 1.0000 0 1.008 6.217875 2.335386 -2.084798
22 H 1.0000 0 1.008 6.522578 2.153737 1.276655
23 H 1.0000 0 1.008 4.705141 4.715073 -0.124778
--------------------------------
INTERNAL COORDINATES (ANGSTROEM)
--------------------------------
N 0 0 0 0.000000000000 0.00000000 0.00000000
C 1 0 0 1.413625524116 0.00000000 0.00000000
N 2 1 0 1.399953904666 116.84294236 0.00000000
C 1 2 3 1.425879503686 127.34431275 0.04129772
C 4 1 2 1.438619445953 110.69358653 0.51901971
C 3 2 1 1.376739071438 119.92488410 359.52868238
N 5 4 1 1.387490443567 131.10023617 180.23976570
C 7 5 4 1.366396152658 105.81810303 179.28864350
N 8 7 5 1.334777190393 113.57601170 359.85722661
C 3 2 1 1.456575810212 118.23987570 179.99329453
O 2 1 3 1.226120631068 121.67194543 179.93651259
O 4 1 2 1.233194294864 122.51357031 180.69196790
C 7 5 4 1.453112092265 126.11689083 357.06156916
C 1 2 3 1.459800046140 115.01565616 180.25424554
H 8 7 5 1.098334407419 121.23875095 180.00716455
H 10 3 2 1.107497564965 110.27189180 302.00632295
H 10 3 2 1.104268589196 107.63453416 181.47067476
H 10 3 2 1.107996331330 110.47186285 61.03481141
H 13 7 5 1.105283456308 109.72934011 45.69260397
H 13 7 5 1.108602755526 110.78434382 286.84666116
H 13 7 5 1.105757289530 109.00914131 166.41737206
H 14 1 2 1.107691135395 110.42010258 60.38226204
H 14 1 2 1.107195931657 110.25190119 301.46700390
H 14 1 2 1.103862506119 107.16989498 180.80363564
---------------------------
INTERNAL COORDINATES (A.U.)
---------------------------
N 0 0 0 0.000000000000 0.00000000 0.00000000
C 1 0 0 2.671365096501 0.00000000 0.00000000
N 2 1 0 2.645529479932 116.84294236 0.00000000
C 1 2 3 2.694521761938 127.34431275 0.04129772
C 4 1 2 2.718596763785 110.69358653 0.51901971
C 3 2 1 2.601659802887 119.92488410 359.52868238
N 5 4 1 2.621976951775 131.10023617 180.23976570
C 7 5 4 2.582114518967 105.81810303 179.28864350
N 8 7 5 2.522363339648 113.57601170 359.85722661
C 3 2 1 2.752529374595 118.23987570 179.99329453
O 2 1 3 2.317032199870 121.67194543 179.93651259
O 4 1 2 2.330399487207 122.51357031 180.69196790
C 7 5 4 2.745983896270 126.11689083 357.06156916
C 1 2 3 2.758622297490 115.01565616 180.25424554
H 8 7 5 2.075551233484 121.23875095 180.00716455
H 10 3 2 2.092867091768 110.27189180 302.00632295
H 10 3 2 2.086765211871 107.63453416 181.47067476
H 10 3 2 2.093809623603 110.47186285 61.03481141
H 13 7 5 2.088683032776 109.72934011 45.69260397
H 13 7 5 2.094955599254 110.78434382 286.84666116
H 13 7 5 2.089578447798 109.00914131 166.41737206
H 14 1 2 2.093232886868 110.42010258 60.38226204
H 14 1 2 2.092297087424 110.25190119 301.46700390
H 14 1 2 2.085997826070 107.16989498 180.80363564
------------------------------------------------------------------------------
___
/ \ - 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 ... 246
Number of shells ... 114
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 ... 796
# of shells in Aux-J ... 260
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 = 114
=> 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 ... 6555
Shell pairs after pre-screening ... 5625
Total number of primitive shell pairs ... 24083
Primitive shell pairs kept ... 14136
la=0 lb=0: 1685 shell pairs
la=1 lb=0: 2036 shell pairs
la=1 lb=1: 649 shell pairs
la=2 lb=0: 718 shell pairs
la=2 lb=1: 448 shell pairs
la=2 lb=2: 89 shell pairs
Checking whether 4 symmetric matrices of dimension 246 fit in memory
:Max Core in MB = 4096.00
MB in use = 11.01
MB left = 4084.99
MB needed = 0.93
Data fit in memory = YES
Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.0 sec)
Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 924.438061817660 Eh
Diagonalization of the overlap matrix:
Smallest eigenvalue ... 6.209e-04
Time for diagonalization ... 0.006 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 ... 116129
Total number of batches ... 1826
Average number of points per batch ... 63
Average number of grid points per atom ... 4839
Grids setup in 1.2 sec
Initializing property integral containers ... done ( 0.0 sec)
SHARK setup successfully completed in 1.4 seconds
Maximum memory used throughout the entire STARTUP-calculation: 49.8 MB
Occupation numbers will be reassigned to an Aufbau configuration
**** ENERGY FILE WAS UPDATED (orca.en.tmp) ****
Finished Guess after 0.1 sec
Maximum memory used throughout the entire GUESS-calculation: 18.0 MB
----------------------------------------D-I-I-S--------------------------------------------
Iteration Energy (Eh) Delta-E RMSDP MaxDP DIISErr Damp Time(sec)
-------------------------------------------------------------------------------------------
*** Starting incremental Fock matrix formation ***
1 -679.1137217405275806 0.00e+00 4.51e-05 2.81e-03 1.09e-02 0.700 1.9
2 -679.1138018991455283 -8.02e-05 4.32e-05 2.57e-03 8.43e-03 0.700 1.4
***Turning on AO-DIIS***
3 -679.1138633615521485 -6.15e-05 3.43e-05 1.95e-03 6.12e-03 0.700 1.4
4 -679.1139069111409299 -4.35e-05 8.50e-05 4.69e-03 4.35e-03 0.000 1.4
*** Initializing SOSCF ***
---------------------------------------S-O-S-C-F--------------------------------------
Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec)
--------------------------------------------------------------------------------------
5 -679.1140087925664375 -1.02e-04 3.62e-06 1.02e-04 6.71e-05 1.5
*** Restarting incremental Fock matrix formation ***
6 -679.1140088365773408 -4.40e-08 6.41e-06 2.51e-04 3.17e-05 1.9
7 -679.1140086235941453 2.13e-07 4.81e-06 1.91e-04 1.05e-04 1.3
8 -679.1140088610754901 -2.37e-07 9.83e-07 3.51e-05 5.50e-06 1.3
9 -679.1140088569086402 4.17e-09 7.17e-07 2.61e-05 1.59e-05 1.3
**** Energy Check signals convergence ****
*****************************************************
* SUCCESS *
* SCF CONVERGED AFTER 9 CYCLES *
*****************************************************
**** ENERGY FILE WAS UPDATED (orca.en.tmp) ****
----------------
TOTAL SCF ENERGY
----------------
Total Energy : -679.11400885795001 Eh -18479.63167 eV
Components:
Nuclear Repulsion : 924.43806181765967 Eh 25155.23853 eV
Electronic Energy : -1603.55207067560968 Eh -43634.87020 eV
One Electron Energy: -2758.64513722494303 Eh -75066.55049 eV
Two Electron Energy: 1155.09306654933334 Eh 31431.68030 eV
Virial components:
Potential Energy : -1351.64246447481014 Eh -36780.06132 eV
Kinetic Energy : 672.52845561686013 Eh 18300.42965 eV
Virial Ratio : 2.00979222988424
DFT components:
N(Alpha) : 51.000070489091 electrons
N(Beta) : 51.000070489091 electrons
N(Total) : 102.000140978183 electrons
E(X) : -87.622676813817 Eh
E(C) : -3.472338253282 Eh
E(XC) : -91.095015067099 Eh
---------------
SCF CONVERGENCE
---------------
Last Energy change ... -4.1668e-09 Tolerance : 1.0000e-08
Last MAX-Density change ... 2.6141e-05 Tolerance : 1.0000e-07
Last RMS-Density change ... 7.1653e-07 Tolerance : 5.0000e-09
Last DIIS Error ... 6.7054e-05 Tolerance : 5.0000e-07
Last Orbital Gradient ... 1.5948e-05 Tolerance : 1.0000e-05
Last Orbital Rotation ... 3.0413e-05 Tolerance : 1.0000e-05
Total SCF time: 0 days 0 hours 0 min 14 sec
Finished LeanSCF after 14.9 sec
Maximum memory used throughout the entire LEANSCF-calculation: 28.6 MB
-------------------------------------------------------------------------------
DFT DISPERSION CORRECTION
DFTD4 V3.4.0
-------------------------------------------------------------------------------
------------------------- ----------------
Dispersion correction -0.029383125
------------------------- ----------------
------------------------- --------------------
FINAL SINGLE POINT ENERGY -679.143391982762
------------------------- --------------------
------------------------------------------------------------------------------
ORCA SCF GRADIENT CALCULATION
------------------------------------------------------------------------------
Nuc. rep. gradient (SHARK) ... done ( 0.0 sec)
HCore & Overlap gradient (SHARK) ... done ( 0.5 sec)
Split-RIJ-J gradient (SHARK) ... done ( 2.5 sec)
XC gradient ... done ( 8.8 sec)
Dispersion correction ... done ( 0.0 sec)
-------------------
DISPERSION GRADIENT
-------------------
1 N : 0.000362139 0.000234269 -0.000020671
2 C : 0.000364373 -0.000153718 -0.000035395
3 N : 0.000148661 -0.000425470 -0.000030351
4 C : 0.000163706 0.000407135 -0.000001713
5 C : -0.000386777 0.000005577 0.000030024
6 C : -0.000603666 -0.000098627 0.000044415
7 N : -0.000353270 -0.000001471 0.000027628
8 C : 0.000011131 -0.000113440 -0.000006968
9 N : -0.000411383 -0.000314993 0.000018492
10 C : 0.000112418 -0.000558211 -0.000032042
11 O : 0.000438961 -0.000199159 -0.000043143
12 O : 0.000133579 0.000530299 -0.000000771
13 C : -0.000410959 0.000382452 0.000060814
14 C : 0.000439434 0.000282205 -0.000024893
15 H : -0.000094832 -0.000055918 0.000004197
16 H : 0.000028891 -0.000112090 -0.000033049
17 H : 0.000016071 -0.000128406 -0.000007597
18 H : 0.000032868 -0.000116230 0.000020378
19 H : -0.000087635 0.000098813 -0.000008712
20 H : -0.000094530 0.000093766 0.000050812
21 H : -0.000079666 0.000077180 0.000004815
22 H : 0.000099832 0.000048835 -0.000034344
23 H : 0.000103884 0.000045510 0.000020409
24 H : 0.000066772 0.000071694 -0.000002337
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 ... 0.0018084577
RMS gradient ... 0.0002131288
MAX gradient ... 0.0006036659
------------------
CARTESIAN GRADIENT
------------------
1 N : 0.000203998 0.000018493 0.000001519
2 C : -0.000418333 0.000402518 -0.000010059
3 N : -0.000125112 -0.000255539 -0.000156354
4 C : -0.000203660 -0.000274485 0.000178932
5 C : -0.000221188 0.000211093 -0.000312983
6 C : 0.000162135 0.000008804 0.000047702
7 N : 0.000013499 0.000064739 0.000216648
8 C : -0.000006270 -0.000790365 -0.000146131
9 N : 0.000175871 0.000308732 0.000174703
10 C : 0.000020292 -0.000106896 0.000071352
11 O : 0.000181133 -0.000252469 0.000030453
12 O : 0.000157028 0.000062471 -0.000022369
13 C : -0.000020488 0.000065663 -0.000064973
14 C : 0.000027354 0.000035808 0.000083753
15 H : -0.000033639 0.000361558 0.000004713
16 H : 0.000093073 0.000029585 0.000033466
17 H : -0.000060531 0.000121865 0.000001198
18 H : 0.000080493 -0.000002104 -0.000038147
19 H : 0.000030946 -0.000008053 0.000014332
20 H : 0.000039588 -0.000013842 0.000006877
21 H : 0.000001368 0.000016122 -0.000000487
22 H : -0.000030725 0.000014028 -0.000062051
23 H : -0.000068250 -0.000055686 -0.000011287
24 H : 0.000001416 0.000037961 -0.000040808
Difference to translation invariance:
: -0.0000000000 0.0000000000 -0.0000000000
Difference to rotation invariance:
: -0.0002361179 0.0001700043 -0.0004348864
Norm of the Cartesian gradient ... 0.0014343252
RMS gradient ... 0.0001690368
MAX gradient ... 0.0007903650
-------
TIMINGS
-------
Total SCF gradient time .... 11.779 sec
Densities .... 0.001 sec ( 0.0%)
One electron gradient .... 0.461 sec ( 3.9%)
RI-J Coulomb gradient .... 2.520 sec ( 21.4%)
XC gradient .... 8.767 sec ( 74.4%)
Maximum memory used throughout the entire SCFGRAD-calculation: 37.7 MB
------------------------------------------------------------------------------
ORCA GEOMETRY RELAXATION STEP
------------------------------------------------------------------------------
Reading the OPT-File .... done
Getting information on internals .... done
Copying old internal coords+grads .... done
Making the new internal coordinates .... (2022 redundants) done
Validating the new internal coordinates .... (2022 redundants) done
Calculating the B-matrix .... done
Calculating the G,G- and P matrices .... done
Transforming gradient to internals .... done
Projecting the internal gradient .... done
Number of atoms .... 24
Number of internal coordinates .... 119
Current Energy .... -679.143391983 Eh
Current gradient norm .... 0.001434325 Eh/bohr
Maximum allowed component of the step .... 0.300
Current trust radius .... 0.311
Updating the Hessian (BFGS) .... done
Forming the augmented Hessian .... done
Diagonalizing the augmented Hessian .... done
Last element of RFO vector .... 0.999191034
Lowest eigenvalues of augmented Hessian:
-0.000007364 0.000633849 0.001277446 0.006341018 0.015177935
Length of the computed step .... 0.040247938
The final length of the internal step .... 0.040247938
Converting the step to Cartesian space:
Initial RMS(Int)= 0.0036895224
Transforming coordinates:
Iter 0: RMS(Cart)= 0.0070070700 RMS(Int)= 0.5759144563
done
Storing new coordinates .... done
The predicted energy change is .... -0.000003688
Previously predicted energy change .... -0.000005952
Actually observed energy change .... -0.000008262
Ratio of predicted to observed change .... 1.388048737
New trust radius .... 0.311111111
.--------------------.
----------------------|Geometry convergence|-------------------------
Item value Tolerance Converged
---------------------------------------------------------------------
Energy change -0.0000082620 0.0000050000 NO
RMS gradient 0.0000864840 0.0001000000 YES
MAX gradient 0.0004087308 0.0003000000 NO
RMS step 0.0036895224 0.0020000000 NO
MAX step 0.0182501862 0.0040000000 NO
-------------------------------------------------------------------------
........................................................
Max(Bonds) 0.0002 Max(Angles) 0.13
Max(Dihed) 1.05 Max(Improp) 0.00
---------------------------------------------------------------------
The optimization has not yet converged - more geometry cycles are needed
---------------------------------------------------------------------------
Redundant Internal Coordinates
(Angstroem and degrees)
Definition Value dE/dq Step New-Value
----------------------------------------------------------------------------
1. B(C 1,N 0) 1.4136 -0.000083 0.0002 1.4138
2. B(N 2,C 1) 1.4000 -0.000078 0.0000 1.4000
3. B(C 3,N 0) 1.4259 -0.000033 -0.0002 1.4256
4. B(C 4,C 3) 1.4386 -0.000060 0.0001 1.4387
5. B(C 5,C 4) 1.3955 0.000051 -0.0000 1.3955
6. B(C 5,N 2) 1.3767 -0.000048 0.0000 1.3768
7. B(N 6,C 4) 1.3875 -0.000125 0.0002 1.3877
8. B(C 7,N 6) 1.3664 0.000153 -0.0002 1.3662
9. B(N 8,C 7) 1.3348 -0.000115 0.0001 1.3349
10. B(N 8,C 5) 1.3605 -0.000092 0.0002 1.3607
11. B(C 9,N 2) 1.4566 -0.000035 -0.0001 1.4565
12. B(O 10,C 1) 1.2261 0.000266 -0.0000 1.2261
13. B(O 11,C 3) 1.2332 0.000056 0.0001 1.2332
14. B(C 12,N 6) 1.4531 0.000019 -0.0001 1.4530
15. B(C 13,N 0) 1.4598 -0.000039 0.0000 1.4598
16. B(H 14,C 7) 1.0983 -0.000001 0.0000 1.0983
17. B(H 15,C 9) 1.1075 0.000011 0.0001 1.1076
18. B(H 16,C 9) 1.1043 0.000004 0.0000 1.1043
19. B(H 17,C 9) 1.1080 0.000014 -0.0002 1.1078
20. B(H 18,C 12) 1.1053 -0.000005 0.0000 1.1053
21. B(H 19,C 12) 1.1086 0.000006 -0.0000 1.1086
22. B(H 20,C 12) 1.1058 -0.000000 0.0000 1.1058
23. B(H 21,C 13) 1.1077 0.000032 -0.0001 1.1076
24. B(H 22,C 13) 1.1072 -0.000034 0.0001 1.1073
25. B(H 23,C 13) 1.1039 0.000037 0.0000 1.1039
26. A(C 3,N 0,C 13) 117.64 -0.000007 -0.01 117.63
27. A(C 1,N 0,C 13) 115.02 0.000094 -0.01 115.01
28. A(C 1,N 0,C 3) 127.34 -0.000087 0.01 127.36
29. A(N 0,C 1,N 2) 116.84 0.000131 -0.02 116.83
30. A(N 0,C 1,O 10) 121.67 0.000108 -0.02 121.65
31. A(N 2,C 1,O 10) 121.49 -0.000239 0.04 121.52
32. A(C 1,N 2,C 9) 118.24 -0.000080 0.01 118.25
33. A(C 1,N 2,C 5) 119.92 -0.000112 0.02 119.95
34. A(C 5,N 2,C 9) 121.83 0.000192 -0.02 121.81
35. A(N 0,C 3,C 4) 110.69 0.000076 -0.01 110.68
36. A(N 0,C 3,O 11) 122.51 -0.000222 0.04 122.56
37. A(C 4,C 3,O 11) 126.79 0.000146 -0.03 126.76
38. A(C 3,C 4,N 6) 131.10 0.000074 -0.02 131.08
39. A(C 3,C 4,C 5) 123.87 -0.000099 0.02 123.90
40. A(C 5,C 4,N 6) 105.02 0.000026 -0.00 105.02
41. A(N 2,C 5,C 4) 121.32 0.000091 -0.03 121.29
42. A(C 4,C 5,N 8) 111.72 -0.000048 0.01 111.73
43. A(N 2,C 5,N 8) 126.96 -0.000043 0.02 126.97
44. A(C 7,N 6,C 12) 128.02 0.000132 -0.05 127.97
45. A(C 4,N 6,C 12) 126.12 -0.000130 0.05 126.17
46. A(C 4,N 6,C 7) 105.82 -0.000002 -0.01 105.81
47. A(N 8,C 7,H 14) 125.19 0.000409 -0.13 125.05
48. A(N 6,C 7,H 14) 121.24 -0.000336 0.11 121.35
49. A(N 6,C 7,N 8) 113.58 -0.000073 0.02 113.60
50. A(C 5,N 8,C 7) 103.86 0.000097 -0.02 103.84
51. A(H 15,C 9,H 17) 107.77 -0.000054 0.03 107.81
52. A(N 2,C 9,H 17) 110.47 0.000038 -0.02 110.46
53. A(H 15,C 9,H 16) 110.44 0.000115 -0.10 110.34
54. A(N 2,C 9,H 16) 107.63 -0.000167 0.03 107.67
55. A(H 16,C 9,H 17) 110.26 0.000107 -0.03 110.24
56. A(N 2,C 9,H 15) 110.27 -0.000035 0.08 110.35
57. A(H 19,C 12,H 20) 109.40 0.000017 -0.02 109.38
58. A(H 18,C 12,H 20) 110.17 0.000017 -0.03 110.14
59. A(N 6,C 12,H 20) 109.01 0.000042 -0.02 108.99
60. A(H 18,C 12,H 19) 107.75 0.000010 0.01 107.76
61. A(N 6,C 12,H 19) 110.78 -0.000061 0.03 110.82
62. A(N 6,C 12,H 18) 109.73 -0.000026 0.02 109.75
63. A(H 21,C 13,H 23) 110.51 -0.000026 0.02 110.54
64. A(N 0,C 13,H 23) 107.17 0.000040 -0.02 107.15
65. A(H 21,C 13,H 22) 107.72 0.000068 -0.02 107.70
66. A(N 0,C 13,H 22) 110.25 -0.000106 0.06 110.32
67. A(H 22,C 13,H 23) 110.79 0.000055 -0.06 110.73
68. A(N 0,C 13,H 21) 110.42 -0.000033 0.02 110.44
69. D(N 2,C 1,N 0,C 13) -179.75 -0.000020 -0.01 -179.75
70. D(O 10,C 1,N 0,C 3) 179.98 0.000035 -0.11 179.87
71. D(O 10,C 1,N 0,C 13) 0.19 0.000028 -0.02 0.17
72. D(N 2,C 1,N 0,C 3) 0.04 -0.000012 -0.09 -0.05
73. D(C 5,N 2,C 1,O 10) 179.59 -0.000036 0.14 179.74
74. D(C 5,N 2,C 1,N 0) -0.47 0.000012 0.13 -0.35
75. D(C 9,N 2,C 1,N 0) 179.99 0.000038 -0.22 179.77
76. D(C 9,N 2,C 1,O 10) 0.06 -0.000010 -0.21 -0.15
77. D(O 11,C 3,N 0,C 13) 0.47 0.000006 -0.03 0.45
78. D(O 11,C 3,N 0,C 1) -179.31 -0.000001 0.07 -179.24
79. D(C 4,C 3,N 0,C 1) 0.52 -0.000014 0.13 0.65
80. D(C 4,C 3,N 0,C 13) -179.70 -0.000007 0.04 -179.66
81. D(N 6,C 4,C 3,N 0) -179.76 -0.000026 0.12 -179.64
82. D(C 5,C 4,C 3,O 11) 179.11 0.000031 -0.15 178.96
83. D(C 5,C 4,C 3,N 0) -0.71 0.000046 -0.21 -0.92
84. D(N 6,C 4,C 3,O 11) 0.06 -0.000041 0.19 0.24
85. D(N 8,C 5,C 4,N 6) -0.05 -0.000007 -0.01 -0.06
86. D(N 8,C 5,C 4,C 3) -179.30 -0.000064 0.25 -179.05
87. D(N 2,C 5,C 4,C 3) 0.36 -0.000051 0.27 0.64
88. D(N 8,C 5,N 2,C 9) -0.58 0.000005 0.19 -0.40
89. D(N 2,C 5,C 4,N 6) 179.62 0.000006 0.01 179.63
90. D(N 8,C 5,N 2,C 1) 179.90 0.000033 -0.19 179.71
91. D(C 4,C 5,N 2,C 9) 179.81 -0.000011 0.16 179.96
92. D(C 4,C 5,N 2,C 1) 0.29 0.000018 -0.21 0.07
93. D(C 12,N 6,C 4,C 5) 177.88 -0.000005 0.01 177.89
94. D(C 12,N 6,C 4,C 3) -2.94 0.000056 -0.28 -3.22
95. D(C 7,N 6,C 4,C 5) 0.11 -0.000030 0.05 0.16
96. D(C 7,N 6,C 4,C 3) 179.29 0.000031 -0.24 179.05
97. D(H 14,C 7,N 6,C 4) -179.99 0.000015 -0.05 -180.04
98. D(N 8,C 7,N 6,C 12) -177.86 0.000043 -0.03 -177.89
99. D(N 8,C 7,N 6,C 4) -0.14 0.000060 -0.07 -0.22
100. D(H 14,C 7,N 6,C 12) 2.29 -0.000002 -0.01 2.28
101. D(C 5,N 8,C 7,H 14) 179.96 -0.000017 0.04 179.99
102. D(C 5,N 8,C 7,N 6) 0.11 -0.000063 0.07 0.18
103. D(C 7,N 8,C 5,C 4) -0.04 0.000041 -0.03 -0.07
104. D(C 7,N 8,C 5,N 2) -179.68 0.000027 -0.06 -179.74
105. D(H 17,C 9,N 2,C 1) 61.03 -0.000048 -0.60 60.43
106. D(H 16,C 9,N 2,C 5) 1.94 0.000029 -0.99 0.96
107. D(H 16,C 9,N 2,C 1) -178.53 0.000001 -0.62 -179.15
108. D(H 15,C 9,N 2,C 5) 122.48 0.000045 -1.05 121.43
109. D(H 15,C 9,N 2,C 1) -57.99 0.000017 -0.68 -58.67
110. D(H 20,C 12,N 6,C 4) 166.42 -0.000006 0.02 166.43
111. D(H 19,C 12,N 6,C 7) 104.13 0.000029 -0.05 104.08
112. D(H 19,C 12,N 6,C 4) -73.15 0.000004 -0.00 -73.15
113. D(H 18,C 12,N 6,C 7) -137.03 -0.000012 -0.00 -137.03
114. D(H 18,C 12,N 6,C 4) 45.69 -0.000037 0.05 45.74
115. D(H 23,C 13,N 0,C 1) -179.20 -0.000008 -0.50 -179.69
116. D(H 22,C 13,N 0,C 3) 121.66 0.000015 -0.47 121.19
117. D(H 22,C 13,N 0,C 1) -58.53 0.000021 -0.55 -59.08
118. D(H 21,C 13,N 0,C 3) -119.43 0.000012 -0.44 -119.87
119. D(H 21,C 13,N 0,C 1) 60.38 0.000018 -0.52 59.86
----------------------------------------------------------------------------
Geometry step timings:
Preparation and reading OPT file: 0.000 s ( 0.530 %)
Internal coordinates : 0.000 s ( 0.659 %)
B/P matrices and projection : 0.002 s (27.295 %)
Hessian update/contruction : 0.002 s (27.375 %)
Making the step : 0.001 s (23.742 %)
Converting the step to Cartesian: 0.000 s ( 2.797 %)
Storing new data : 0.000 s ( 0.916 %)
Checking convergence : 0.000 s ( 1.222 %)
Final printing : 0.001 s (15.464 %)
Total time : 0.006 s
Time for energy+gradient : 28.366 s
Time for complete geometry iter : 28.402 s
*************************************************************
* GEOMETRY OPTIMIZATION CYCLE 19 *
*************************************************************
---------------------------------
CARTESIAN COORDINATES (ANGSTROEM)
---------------------------------
N 1.533580 0.655031 -0.071424
C 1.702488 -0.746960 -0.139848
N 0.541569 -1.526952 -0.077886
C 0.308680 1.373728 0.053330
C -0.807155 0.468089 0.120926
C -0.687729 -0.920533 0.051082
N -2.169354 0.706504 0.236505
C -2.764192 -0.523384 0.232332
N -1.900061 -1.534543 0.119148
C 0.679334 -2.975064 -0.150960
O 2.812155 -1.256677 -0.249779
O 0.262922 2.605536 0.091549
C -2.802980 2.005512 0.385556
C 2.768683 1.429771 -0.145288
H -3.854227 -0.631229 0.313249
H 1.178973 -3.267241 -1.095278
H -0.334116 -3.410995 -0.102053
H 1.297856 -3.348035 0.689064
H -2.366932 2.718870 -0.337399
H -2.635545 2.411038 1.403646
H -3.889040 1.898756 0.207228
H 3.295152 1.228401 -1.098724
H 3.449411 1.147741 0.681204
H 2.489127 2.495335 -0.074879
----------------------------
CARTESIAN COORDINATES (A.U.)
----------------------------
NO LB ZA FRAG MASS X Y Z
0 N 7.0000 0 14.007 2.898045 1.237830 -0.134971
1 C 6.0000 0 12.011 3.217236 -1.411550 -0.264275
2 N 7.0000 0 14.007 1.023417 -2.885521 -0.147184
3 C 6.0000 0 12.011 0.583321 2.595970 0.100779
4 C 6.0000 0 12.011 -1.525301 0.884561 0.228517
5 C 6.0000 0 12.011 -1.299619 -1.739555 0.096530
6 N 7.0000 0 14.007 -4.099484 1.335099 0.446930
7 C 6.0000 0 12.011 -5.223566 -0.989052 0.439045
8 N 7.0000 0 14.007 -3.590594 -2.899865 0.225156
9 C 6.0000 0 12.011 1.283755 -5.622055 -0.285273
10 O 8.0000 0 15.999 5.314203 -2.374776 -0.472014
11 O 8.0000 0 15.999 0.496850 4.923750 0.173003
12 C 6.0000 0 12.011 -5.296865 3.789868 0.728594
13 C 6.0000 0 12.011 5.232053 2.701876 -0.274554
14 H 1.0000 0 1.008 -7.283434 -1.192851 0.591955
15 H 1.0000 0 1.008 2.227937 -6.174191 -2.069775
16 H 1.0000 0 1.008 -0.631388 -6.445847 -0.192852
17 H 1.0000 0 1.008 2.452592 -6.326870 1.302142
18 H 1.0000 0 1.008 -4.472853 5.137919 -0.637592
19 H 1.0000 0 1.008 -4.980458 4.556202 2.652507
20 H 1.0000 0 1.008 -7.349220 3.588129 0.391603
21 H 1.0000 0 1.008 6.226935 2.321342 -2.076288
22 H 1.0000 0 1.008 6.518442 2.168917 1.287289
23 H 1.0000 0 1.008 4.703768 4.715499 -0.141501
--------------------------------
INTERNAL COORDINATES (ANGSTROEM)
--------------------------------
N 0 0 0 0.000000000000 0.00000000 0.00000000
C 1 0 0 1.413786381223 0.00000000 0.00000000
N 2 1 0 1.399985443411 116.82595791 0.00000000
C 1 2 3 1.425646012958 127.35838889 359.94660948
C 4 1 2 1.438693248799 110.68022520 0.64853153
C 3 2 1 1.376789728768 119.94378312 359.65531359
N 5 4 1 1.387727206910 131.07814215 180.36037662
C 7 5 4 1.366189474757 105.81153413 179.05176604
N 8 7 5 1.334906799680 113.59776597 359.78345064
C 3 2 1 1.456484197533 118.24771313 179.76320847
O 2 1 3 1.226074217337 121.65017049 179.91826829
O 4 1 2 1.233249952259 122.55588008 180.75844480
C 7 5 4 1.452969218409 126.17189964 356.78250103
C 1 2 3 1.459848576218 115.00788365 180.24944228
H 8 7 5 1.098341724372 121.35070461 179.95972895
H 10 3 2 1.107584819812 110.34823262 301.32593895
H 10 3 2 1.104313783004 107.66540634 180.84772032
H 10 3 2 1.107843716263 110.45650030 60.43393384
H 13 7 5 1.105296968834 109.74725539 45.73990254
H 13 7 5 1.108600578933 110.81692630 286.84624198
H 13 7 5 1.105768339507 108.99345528 166.43301479
H 14 1 2 1.107592375194 110.43958946 59.86151953
H 14 1 2 1.107257479222 110.31606537 300.91886219
H 14 1 2 1.103872694504 107.14505297 180.30800124
---------------------------
INTERNAL COORDINATES (A.U.)
---------------------------
N 0 0 0 0.000000000000 0.00000000 0.00000000
C 1 0 0 2.671669072379 0.00000000 0.00000000
N 2 1 0 2.645589079524 116.82595791 0.00000000
C 1 2 3 2.694080528407 127.35838889 359.94660948
C 4 1 2 2.718736230952 110.68022520 0.64853153
C 3 2 1 2.601755531368 119.94378312 359.65531359
N 5 4 1 2.622424369651 131.07814215 180.36037662
C 7 5 4 2.581723954336 105.81153413 179.05176604
N 8 7 5 2.522608265704 113.59776597 359.78345064
C 3 2 1 2.752356251721 118.24771313 179.76320847
O 2 1 3 2.316944490628 121.65017049 179.91826829
O 4 1 2 2.330504664441 122.55588008 180.75844480
C 7 5 4 2.745713903811 126.17189964 356.78250103
C 1 2 3 2.758714006046 115.00788365 180.24944228
H 8 7 5 2.075565060521 121.35070461 179.95972895
H 10 3 2 2.093031979533 110.34823262 301.32593895
H 10 3 2 2.086850615792 107.66540634 180.84772032
H 10 3 2 2.093521222922 110.45650030 60.43393384
H 13 7 5 2.088708567749 109.74725539 45.73990254
H 13 7 5 2.094951486089 110.81692630 286.84624198
H 13 7 5 2.089599329228 108.99345528 166.43301479
H 14 1 2 2.093046257136 110.43958946 59.86151953
H 14 1 2 2.092413395465 110.31606537 300.91886219
H 14 1 2 2.086017079326 107.14505297 180.30800124
------------------------------------------------------------------------------
___
/ \ - 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 ... 246
Number of shells ... 114
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 ... 796
# of shells in Aux-J ... 260
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 = 114
=> 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 ... 6555
Shell pairs after pre-screening ... 5625
Total number of primitive shell pairs ... 24083
Primitive shell pairs kept ... 14137
la=0 lb=0: 1685 shell pairs
la=1 lb=0: 2036 shell pairs
la=1 lb=1: 649 shell pairs
la=2 lb=0: 718 shell pairs
la=2 lb=1: 448 shell pairs
la=2 lb=2: 89 shell pairs
Checking whether 4 symmetric matrices of dimension 246 fit in memory
:Max Core in MB = 4096.00
MB in use = 11.01
MB left = 4084.99
MB needed = 0.93
Data fit in memory = YES
Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.0 sec)
Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 924.411350717310 Eh
Diagonalization of the overlap matrix:
Smallest eigenvalue ... 6.219e-04
Time for diagonalization ... 0.007 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 ... 0.010 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 ... 116135
Total number of batches ... 1827
Average number of points per batch ... 63
Average number of grid points per atom ... 4839
Grids setup in 1.3 sec
Initializing property integral containers ... done ( 0.0 sec)
SHARK setup successfully completed in 1.5 seconds
Maximum memory used throughout the entire STARTUP-calculation: 49.8 MB
Occupation numbers will be reassigned to an Aufbau configuration
**** ENERGY FILE WAS UPDATED (orca.en.tmp) ****
Finished Guess after 0.1 sec
Maximum memory used throughout the entire GUESS-calculation: 18.0 MB
----------------------------------------D-I-I-S--------------------------------------------
Iteration Energy (Eh) Delta-E RMSDP MaxDP DIISErr Damp Time(sec)
-------------------------------------------------------------------------------------------
*** Starting incremental Fock matrix formation ***
1 -679.1139476400308013 0.00e+00 2.94e-05 1.04e-03 4.12e-03 0.700 2.1
*** Initializing SOSCF ***
---------------------------------------S-O-S-C-F--------------------------------------
Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec)
--------------------------------------------------------------------------------------
2 -679.1139664563613678 -1.88e-05 9.04e-05 3.20e-03 3.19e-03 1.6
*** Restarting incremental Fock matrix formation ***
3 -679.1140144690575653 -4.80e-05 1.45e-05 3.79e-04 5.50e-05 2.0
4 -679.1140149261227634 -4.57e-07 5.10e-06 2.01e-04 5.09e-05 1.5
5 -679.1140148319609580 9.42e-08 3.76e-06 1.43e-04 1.11e-04 1.4
6 -679.1140149519790157 -1.20e-07 2.09e-06 7.46e-05 1.35e-05 1.4
7 -679.1140149343232224 1.77e-08 1.50e-06 5.45e-05 3.67e-05 1.3
8 -679.1140149537213802 -1.94e-08 8.07e-07 2.67e-05 3.18e-06 1.4
9 -679.1140149474917962 6.23e-09 5.51e-07 2.09e-05 7.18e-06 1.3
**** Energy Check signals convergence ****
*****************************************************
* SUCCESS *
* SCF CONVERGED AFTER 9 CYCLES *
*****************************************************
**** ENERGY FILE WAS UPDATED (orca.en.tmp) ****
----------------
TOTAL SCF ENERGY
----------------
Total Energy : -679.11401495056361 Eh -18479.63183 eV
Components:
Nuclear Repulsion : 924.41135071731014 Eh 25154.51168 eV
Electronic Energy : -1603.52536566787376 Eh -43634.14352 eV
One Electron Energy: -2758.59130085551624 Eh -75065.08553 eV
Two Electron Energy: 1155.06593518764248 Eh 31430.94201 eV
Virial components:
Potential Energy : -1351.64169850862982 Eh -36780.04048 eV
Kinetic Energy : 672.52768355806631 Eh 18300.40864 eV
Virial Ratio : 2.00979339818051
DFT components:
N(Alpha) : 51.000070202384 electrons
N(Beta) : 51.000070202384 electrons
N(Total) : 102.000140404767 electrons
E(X) : -87.622501380392 Eh
E(C) : -3.472321611213 Eh
E(XC) : -91.094822991605 Eh
---------------
SCF CONVERGENCE
---------------
Last Energy change ... -6.2296e-09 Tolerance : 1.0000e-08
Last MAX-Density change ... 2.0885e-05 Tolerance : 1.0000e-07
Last RMS-Density change ... 5.5092e-07 Tolerance : 5.0000e-09
Last DIIS Error ... 3.1874e-03 Tolerance : 5.0000e-07
Last Orbital Gradient ... 7.1827e-06 Tolerance : 1.0000e-05
Last Orbital Rotation ... 1.0356e-05 Tolerance : 1.0000e-05
Total SCF time: 0 days 0 hours 0 min 15 sec
Finished LeanSCF after 15.5 sec
Maximum memory used throughout the entire LEANSCF-calculation: 28.7 MB
-------------------------------------------------------------------------------
DFT DISPERSION CORRECTION
DFTD4 V3.4.0
-------------------------------------------------------------------------------
------------------------- ----------------
Dispersion correction -0.029381467
------------------------- ----------------
------------------------- --------------------
FINAL SINGLE POINT ENERGY -679.143396417515
------------------------- --------------------
------------------------------------------------------------------------------
ORCA SCF GRADIENT CALCULATION
------------------------------------------------------------------------------
Nuc. rep. gradient (SHARK) ... done ( 0.0 sec)
HCore & Overlap gradient (SHARK) ... done ( 0.5 sec)
Split-RIJ-J gradient (SHARK) ... done ( 3.0 sec)
XC gradient ... done ( 9.4 sec)
Dispersion correction ... done ( 0.0 sec)
-------------------
DISPERSION GRADIENT
-------------------
1 N : 0.000362080 0.000234132 -0.000020254
2 C : 0.000364464 -0.000153746 -0.000034961
3 N : 0.000148723 -0.000425409 -0.000029282
4 C : 0.000163840 0.000407157 -0.000001813
5 C : -0.000386822 0.000005490 0.000030237
6 C : -0.000604217 -0.000098472 0.000044321
7 N : -0.000353231 -0.000001273 0.000027614
8 C : 0.000012132 -0.000113334 -0.000006756
9 N : -0.000411464 -0.000315082 0.000018272
10 C : 0.000112121 -0.000558249 -0.000032600
11 O : 0.000439087 -0.000199012 -0.000042912
12 O : 0.000133509 0.000530316 -0.000001405
13 C : -0.000411194 0.000382313 0.000060806
14 C : 0.000439388 0.000282193 -0.000025076
15 H : -0.000094784 -0.000055936 0.000004034
16 H : 0.000028758 -0.000112625 -0.000033691
17 H : 0.000016076 -0.000128402 -0.000007267
18 H : 0.000032860 -0.000115750 0.000019858
19 H : -0.000087608 0.000098800 -0.000008676
20 H : -0.000094538 0.000093722 0.000050813
21 H : -0.000079668 0.000077158 0.000004767
22 H : 0.000099773 0.000048479 -0.000034130
23 H : 0.000103977 0.000045816 0.000020663
24 H : 0.000066739 0.000071716 -0.000002563
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 ... 0.0018086563
RMS gradient ... 0.0002131522
MAX gradient ... 0.0006042172
------------------
CARTESIAN GRADIENT
------------------
1 N : -0.000030201 0.000005566 0.000045199
2 C : -0.000333417 0.000246251 -0.000005987
3 N : -0.000130243 -0.000130909 0.000010317
4 C : 0.000010846 -0.000247414 -0.000054298
5 C : -0.000004207 0.000093738 -0.000147147
6 C : 0.000141557 -0.000034111 0.000020936
7 N : -0.000049216 0.000134568 0.000115044
8 C : 0.000039514 -0.000324077 -0.000023021
9 N : -0.000033765 0.000102097 0.000030303
10 C : 0.000099499 0.000085184 0.000008078
11 O : 0.000241996 -0.000150968 0.000001445
12 O : 0.000053443 0.000137359 0.000046951
13 C : 0.000035383 -0.000051656 -0.000018093
14 C : 0.000033229 -0.000084367 0.000065092
15 H : -0.000018953 0.000138174 0.000004638
16 H : 0.000011404 -0.000018988 0.000024669
17 H : -0.000037092 0.000020816 0.000012341
18 H : -0.000003387 -0.000036546 -0.000028864
19 H : -0.000010975 0.000006940 -0.000002445
20 H : -0.000006471 0.000003555 0.000000617
21 H : 0.000001662 0.000019032 -0.000004750
22 H : 0.000017743 0.000044846 -0.000021969
23 H : -0.000014733 0.000018197 -0.000037902
24 H : -0.000013616 0.000022716 -0.000041153
Difference to translation invariance:
: 0.0000000000 0.0000000000 -0.0000000000
Difference to rotation invariance:
: -0.0002563897 0.0001873388 -0.0004329523
Norm of the Cartesian gradient ... 0.0008065404
RMS gradient ... 0.0000950517
MAX gradient ... 0.0003334166
-------
TIMINGS
-------
Total SCF gradient time .... 12.949 sec
Densities .... 0.001 sec ( 0.0%)
One electron gradient .... 0.474 sec ( 3.7%)
RI-J Coulomb gradient .... 3.029 sec ( 23.4%)
XC gradient .... 9.418 sec ( 72.7%)
Maximum memory used throughout the entire SCFGRAD-calculation: 37.7 MB
------------------------------------------------------------------------------
ORCA GEOMETRY RELAXATION STEP
------------------------------------------------------------------------------
Reading the OPT-File .... done
Getting information on internals .... done
Copying old internal coords+grads .... done
Making the new internal coordinates .... (2022 redundants) done
Validating the new internal coordinates .... (2022 redundants) done
Calculating the B-matrix .... done
Calculating the G,G- and P matrices .... done
Transforming gradient to internals .... done
Projecting the internal gradient .... done
Number of atoms .... 24
Number of internal coordinates .... 119
Current Energy .... -679.143396418 Eh
Current gradient norm .... 0.000806540 Eh/bohr
Maximum allowed component of the step .... 0.300
Current trust radius .... 0.311
Updating the Hessian (BFGS) .... done
Forming the augmented Hessian .... done
Diagonalizing the augmented Hessian .... done
Last element of RFO vector .... 0.999970156
Lowest eigenvalues of augmented Hessian:
-0.000001120 0.000641668 0.001324725 0.006187989 0.013061279
Length of the computed step .... 0.007725981
The final length of the internal step .... 0.007725981
Converting the step to Cartesian space:
Initial RMS(Int)= 0.0007082395
Transforming coordinates:
Iter 0: RMS(Cart)= 0.0009641097 RMS(Int)= 0.5759587334
done
Storing new coordinates .... done
The predicted energy change is .... -0.000000560
Previously predicted energy change .... -0.000003688
Actually observed energy change .... -0.000004435
Ratio of predicted to observed change .... 1.202513910
New trust radius .... 0.466666667
.--------------------.
----------------------|Geometry convergence|-------------------------
Item value Tolerance Converged
---------------------------------------------------------------------
Energy change -0.0000044348 0.0000050000 YES
RMS gradient 0.0000457540 0.0001000000 YES
MAX gradient 0.0002816248 0.0003000000 YES
RMS step 0.0007082395 0.0020000000 YES
MAX step 0.0027990245 0.0040000000 YES
-------------------------------------------------------------------------
........................................................
Max(Bonds) 0.0001 Max(Angles) 0.06
Max(Dihed) 0.16 Max(Improp) 0.00
---------------------------------------------------------------------
***********************HURRAY********************
*** THE OPTIMIZATION HAS CONVERGED ***
*************************************************
---------------------------------------------------------------------------
Redundant Internal Coordinates
--- Optimized Parameters ---
(Angstroem and degrees)
Definition OldVal dE/dq Step FinalVal
----------------------------------------------------------------------------
1. B(C 1,N 0) 1.4138 -0.000061 0.0001 1.4139
2. B(N 2,C 1) 1.4000 -0.000001 -0.0000 1.4000
3. B(C 3,N 0) 1.4256 -0.000102 0.0000 1.4257
4. B(C 4,C 3) 1.4387 -0.000029 0.0000 1.4387
5. B(C 5,C 4) 1.3955 0.000059 -0.0001 1.3954
6. B(C 5,N 2) 1.3768 -0.000056 0.0001 1.3769
7. B(N 6,C 4) 1.3877 0.000023 0.0000 1.3878
8. B(C 7,N 6) 1.3662 0.000079 -0.0001 1.3661
9. B(N 8,C 7) 1.3349 -0.000072 0.0001 1.3350
10. B(N 8,C 5) 1.3607 0.000028 0.0000 1.3607
11. B(C 9,N 2) 1.4565 -0.000046 0.0000 1.4565
12. B(O 10,C 1) 1.2261 0.000282 -0.0001 1.2259
13. B(O 11,C 3) 1.2332 0.000137 -0.0001 1.2332
14. B(C 12,N 6) 1.4530 -0.000038 0.0000 1.4530
15. B(C 13,N 0) 1.4598 0.000023 -0.0000 1.4598
16. B(H 14,C 7) 1.0983 0.000005 -0.0000 1.0983
17. B(H 15,C 9) 1.1076 -0.000007 0.0000 1.1076
18. B(H 16,C 9) 1.1043 0.000023 -0.0000 1.1043
19. B(H 17,C 9) 1.1078 -0.000013 0.0000 1.1078
20. B(H 18,C 12) 1.1053 -0.000001 0.0000 1.1053
21. B(H 19,C 12) 1.1086 -0.000000 -0.0000 1.1086
22. B(H 20,C 12) 1.1058 -0.000000 0.0000 1.1058
23. B(H 21,C 13) 1.1076 0.000014 -0.0000 1.1076
24. B(H 22,C 13) 1.1073 -0.000040 0.0000 1.1073
25. B(H 23,C 13) 1.1039 0.000026 -0.0000 1.1038
26. A(C 3,N 0,C 13) 117.63 -0.000040 0.00 117.64
27. A(C 1,N 0,C 13) 115.01 0.000059 -0.01 115.00
28. A(C 1,N 0,C 3) 127.36 -0.000019 0.01 127.37
29. A(N 0,C 1,N 2) 116.83 0.000061 -0.01 116.81
30. A(N 0,C 1,O 10) 121.65 0.000007 -0.01 121.64
31. A(N 2,C 1,O 10) 121.52 -0.000068 0.02 121.54
32. A(C 1,N 2,C 9) 118.25 -0.000038 0.01 118.25
33. A(C 1,N 2,C 5) 119.94 -0.000055 0.01 119.95
34. A(C 5,N 2,C 9) 121.81 0.000093 -0.02 121.79
35. A(N 0,C 3,C 4) 110.68 0.000028 -0.01 110.67
36. A(N 0,C 3,O 11) 122.56 -0.000075 0.02 122.57
37. A(C 4,C 3,O 11) 126.76 0.000046 -0.01 126.75
38. A(C 3,C 4,N 6) 131.08 0.000034 -0.01 131.07
39. A(C 3,C 4,C 5) 123.89 -0.000030 0.01 123.90
40. A(C 5,C 4,N 6) 105.02 -0.000004 -0.00 105.02
41. A(N 2,C 5,C 4) 121.29 0.000015 -0.01 121.28
42. A(C 4,C 5,N 8) 111.73 -0.000020 0.00 111.74
43. A(N 2,C 5,N 8) 126.97 0.000005 0.00 126.98
44. A(C 7,N 6,C 12) 127.97 -0.000001 -0.01 127.96
45. A(C 4,N 6,C 12) 126.17 0.000017 0.01 126.18
46. A(C 4,N 6,C 7) 105.81 -0.000015 0.00 105.81
47. A(N 8,C 7,H 14) 125.05 0.000136 -0.06 124.99
48. A(N 6,C 7,H 14) 121.35 -0.000144 0.05 121.40
49. A(N 6,C 7,N 8) 113.60 0.000009 0.00 113.60
50. A(C 5,N 8,C 7) 103.84 0.000030 -0.01 103.83
51. A(H 15,C 9,H 17) 107.81 -0.000043 0.02 107.82
52. A(N 2,C 9,H 17) 110.46 0.000070 -0.01 110.45
53. A(H 15,C 9,H 16) 110.34 0.000015 -0.02 110.32
54. A(N 2,C 9,H 16) 107.67 -0.000063 0.02 107.68
55. A(H 16,C 9,H 17) 110.24 -0.000004 -0.01 110.22
56. A(N 2,C 9,H 15) 110.35 0.000027 0.01 110.36
57. A(H 19,C 12,H 20) 109.38 -0.000011 -0.00 109.37
58. A(H 18,C 12,H 20) 110.14 -0.000018 -0.00 110.14
59. A(N 6,C 12,H 20) 108.99 0.000014 -0.01 108.99
60. A(H 18,C 12,H 19) 107.76 -0.000002 0.00 107.76
61. A(N 6,C 12,H 19) 110.82 0.000002 0.01 110.82
62. A(N 6,C 12,H 18) 109.75 0.000014 0.00 109.75
63. A(H 21,C 13,H 23) 110.54 -0.000048 0.01 110.54
64. A(N 0,C 13,H 23) 107.15 -0.000031 0.00 107.15
65. A(H 21,C 13,H 22) 107.70 -0.000014 -0.01 107.69
66. A(N 0,C 13,H 22) 110.32 0.000028 0.00 110.32
67. A(H 22,C 13,H 23) 110.73 0.000013 -0.00 110.73
68. A(N 0,C 13,H 21) 110.44 0.000053 0.00 110.44
69. D(N 2,C 1,N 0,C 13) -179.75 -0.000011 0.00 -179.75
70. D(O 10,C 1,N 0,C 3) 179.86 0.000011 -0.04 179.83
71. D(O 10,C 1,N 0,C 13) 0.17 0.000009 -0.02 0.15
72. D(N 2,C 1,N 0,C 3) -0.05 -0.000009 -0.02 -0.07
73. D(C 5,N 2,C 1,O 10) 179.74 -0.000018 0.04 179.78
74. D(C 5,N 2,C 1,N 0) -0.34 0.000002 0.02 -0.32
75. D(C 9,N 2,C 1,N 0) 179.76 0.000005 -0.04 179.72
76. D(C 9,N 2,C 1,O 10) -0.16 -0.000015 -0.02 -0.18
77. D(O 11,C 3,N 0,C 13) 0.45 -0.000026 0.04 0.49
78. D(O 11,C 3,N 0,C 1) -179.24 -0.000029 0.06 -179.18
79. D(C 4,C 3,N 0,C 1) 0.65 0.000006 0.05 0.70
80. D(C 4,C 3,N 0,C 13) -179.66 0.000008 0.03 -179.63
81. D(N 6,C 4,C 3,N 0) -179.64 -0.000033 0.10 -179.54
82. D(C 5,C 4,C 3,O 11) 178.96 0.000041 -0.11 178.85
83. D(C 5,C 4,C 3,N 0) -0.92 0.000005 -0.10 -1.02
84. D(N 6,C 4,C 3,O 11) 0.24 0.000003 0.09 0.33
85. D(N 8,C 5,C 4,N 6) -0.06 0.000014 -0.04 -0.09
86. D(N 8,C 5,C 4,C 3) -179.05 -0.000016 0.12 -178.94
87. D(N 2,C 5,C 4,C 3) 0.64 -0.000012 0.11 0.75
88. D(N 8,C 5,N 2,C 9) -0.40 0.000009 -0.01 -0.41
89. D(N 2,C 5,C 4,N 6) 179.63 0.000018 -0.04 179.59
90. D(N 8,C 5,N 2,C 1) 179.71 0.000012 -0.07 179.64
91. D(C 4,C 5,N 2,C 9) 179.96 0.000004 0.00 179.96
92. D(C 4,C 5,N 2,C 1) 0.07 0.000007 -0.07 0.00
93. D(C 12,N 6,C 4,C 5) 177.89 -0.000007 0.01 177.90
94. D(C 12,N 6,C 4,C 3) -3.22 0.000025 -0.16 -3.38
95. D(C 7,N 6,C 4,C 5) 0.16 -0.000018 0.04 0.20
96. D(C 7,N 6,C 4,C 3) 179.05 0.000015 -0.13 178.93
97. D(H 14,C 7,N 6,C 4) 179.96 0.000011 -0.04 179.92
98. D(N 8,C 7,N 6,C 12) -177.89 0.000005 -0.00 -177.90
99. D(N 8,C 7,N 6,C 4) -0.22 0.000016 -0.04 -0.25
100. D(H 14,C 7,N 6,C 12) 2.28 -0.000001 -0.00 2.28
101. D(C 5,N 8,C 7,H 14) 179.99 -0.000002 0.01 180.00
102. D(C 5,N 8,C 7,N 6) 0.18 -0.000007 0.01 0.19
103. D(C 7,N 8,C 5,C 4) -0.07 -0.000005 0.02 -0.05
104. D(C 7,N 8,C 5,N 2) -179.74 -0.000009 0.02 -179.71
105. D(H 17,C 9,N 2,C 1) 60.43 0.000005 -0.04 60.39
106. D(H 16,C 9,N 2,C 5) 0.96 0.000005 -0.12 0.84
107. D(H 16,C 9,N 2,C 1) -179.15 0.000002 -0.05 -179.20
108. D(H 15,C 9,N 2,C 5) 121.44 0.000000 -0.13 121.31
109. D(H 15,C 9,N 2,C 1) -58.67 -0.000003 -0.06 -58.73
110. D(H 20,C 12,N 6,C 4) 166.43 -0.000010 0.04 166.47
111. D(H 19,C 12,N 6,C 7) 104.08 0.000001 -0.01 104.07
112. D(H 19,C 12,N 6,C 4) -73.15 -0.000012 0.03 -73.12
113. D(H 18,C 12,N 6,C 7) -137.03 0.000008 0.00 -137.03
114. D(H 18,C 12,N 6,C 4) 45.74 -0.000005 0.04 45.78
115. D(H 23,C 13,N 0,C 1) -179.69 -0.000025 0.02 -179.67
116. D(H 22,C 13,N 0,C 3) 121.19 -0.000014 0.04 121.23
117. D(H 22,C 13,N 0,C 1) -59.08 -0.000012 0.02 -59.06
118. D(H 21,C 13,N 0,C 3) -119.87 0.000020 0.03 -119.83
119. D(H 21,C 13,N 0,C 1) 59.86 0.000022 0.01 59.87
----------------------------------------------------------------------------
Geometry step timings:
Preparation and reading OPT file: 0.000 s ( 0.735 %)
Internal coordinates : 0.000 s ( 0.864 %)
B/P matrices and projection : 0.002 s (35.639 %)
Hessian update/contruction : 0.000 s ( 9.942 %)
Making the step : 0.001 s (30.063 %)
Converting the step to Cartesian: 0.000 s ( 3.155 %)
Storing new data : 0.000 s ( 1.124 %)
Checking convergence : 0.000 s ( 1.405 %)
Final printing : 0.001 s (17.074 %)
Total time : 0.005 s
*******************************************************
*** FINAL ENERGY EVALUATION AT THE STATIONARY POINT ***
*** (AFTER 19 CYCLES) ***
*******************************************************
---------------------------------
CARTESIAN COORDINATES (ANGSTROEM)
---------------------------------
N 1.533694 0.655116 -0.071051
C 1.702756 -0.746988 -0.139393
N 0.541795 -1.526845 -0.076998
C 0.308774 1.373874 0.053624
C -0.806898 0.468047 0.122423
C -0.687636 -0.920489 0.051777
N -2.169234 0.706600 0.236542
C -2.764138 -0.523119 0.231776
N -1.900053 -1.534472 0.118778
C 0.679145 -2.974993 -0.150886
O 2.812335 -1.256406 -0.249935
O 0.262550 2.605642 0.090683
C -2.803085 2.005517 0.385561
C 2.768824 1.429726 -0.145431
H -3.854121 -0.631890 0.312058
H 1.177107 -3.267028 -1.096154
H -0.334166 -3.411021 -0.100588
H 1.298785 -3.348278 0.688178
H -2.366726 2.719109 -0.336982
H -2.636424 2.410856 1.403853
H -3.889012 1.898589 0.206516
H 3.294851 1.228389 -1.099099
H 3.450034 1.147481 0.680650
H 2.489441 2.495283 -0.074600
----------------------------
CARTESIAN COORDINATES (A.U.)
----------------------------
NO LB ZA FRAG MASS X Y Z
0 N 7.0000 0 14.007 2.898261 1.237990 -0.134267
1 C 6.0000 0 12.011 3.217743 -1.411603 -0.263415
2 N 7.0000 0 14.007 1.023844 -2.885319 -0.145505
3 C 6.0000 0 12.011 0.583499 2.596246 0.101335
4 C 6.0000 0 12.011 -1.524816 0.884481 0.231346
5 C 6.0000 0 12.011 -1.299444 -1.739471 0.097844
6 N 7.0000 0 14.007 -4.099258 1.335280 0.447000
7 C 6.0000 0 12.011 -5.223463 -0.988552 0.437993
8 N 7.0000 0 14.007 -3.590580 -2.899732 0.224457
9 C 6.0000 0 12.011 1.283398 -5.621921 -0.285134
10 O 8.0000 0 15.999 5.314544 -2.374264 -0.472309
11 O 8.0000 0 15.999 0.496148 4.923950 0.171365
12 C 6.0000 0 12.011 -5.297063 3.789878 0.728605
13 C 6.0000 0 12.011 5.232320 2.701791 -0.274826
14 H 1.0000 0 1.008 -7.283233 -1.194100 0.589704
15 H 1.0000 0 1.008 2.224410 -6.173789 -2.071431
16 H 1.0000 0 1.008 -0.631482 -6.445895 -0.190084
17 H 1.0000 0 1.008 2.454349 -6.327329 1.300468
18 H 1.0000 0 1.008 -4.472465 5.138372 -0.636804
19 H 1.0000 0 1.008 -4.982119 4.555857 2.652898
20 H 1.0000 0 1.008 -7.349167 3.587813 0.390259
21 H 1.0000 0 1.008 6.226366 2.321319 -2.076996
22 H 1.0000 0 1.008 6.519620 2.168426 1.286242
23 H 1.0000 0 1.008 4.704362 4.715401 -0.140973
--------------------------------
INTERNAL COORDINATES (ANGSTROEM)
--------------------------------
N 0 0 0 0.000000000000 0.00000000 0.00000000
C 1 0 0 1.413912714590 0.00000000 0.00000000
N 2 1 0 1.399964870577 116.81367456 0.00000000
C 1 2 3 1.425687063380 127.36550356 359.92817408
C 4 1 2 1.438742642390 110.67222455 0.69903024
C 3 2 1 1.376863289554 119.95558216 359.67916175
N 5 4 1 1.387764128171 131.06748520 180.46127775
C 7 5 4 1.366068099075 105.81190313 178.92555553
N 8 7 5 1.335007510619 113.60171725 359.74748967
C 3 2 1 1.456521799241 118.25458910 179.72048863
O 2 1 3 1.225925096755 121.64461806 179.89870948
O 4 1 2 1.233192105546 122.57470388 180.81972732
C 7 5 4 1.452983248205 126.18197190 356.62288583
C 1 2 3 1.459829091101 114.99606805 180.25213728
H 8 7 5 1.098334969986 121.40389493 179.92438082
H 10 3 2 1.107602121134 110.35520954 301.26861973
H 10 3 2 1.104286882957 107.68230183 180.79839660
H 10 3 2 1.107847402760 110.44644077 60.39447701
H 13 7 5 1.105301800602 109.74807679 45.78076728
H 13 7 5 1.108600419982 110.82317688 286.87970565
H 13 7 5 1.105769906257 108.98738095 166.46939341
H 14 1 2 1.107575026756 110.44131402 59.87410356
H 14 1 2 1.107303074080 110.31880665 300.94052792
H 14 1 2 1.103849325291 107.14544410 180.33301520
---------------------------
INTERNAL COORDINATES (A.U.)
---------------------------
N 0 0 0 0.000000000000 0.00000000 0.00000000
C 1 0 0 2.671907807845 0.00000000 0.00000000
N 2 1 0 2.645550202502 116.81367456 0.00000000
C 1 2 3 2.694158102463 127.36550356 359.92817408
C 4 1 2 2.718829571312 110.67222455 0.69903024
C 3 2 1 2.601894541108 119.95558216 359.67916175
N 5 4 1 2.622494140723 131.06748520 180.46127775
C 7 5 4 2.581494587538 105.81190313 178.92555553
N 8 7 5 2.522798581799 113.60171725 359.74748967
C 3 2 1 2.752427308652 118.25458910 179.72048863
O 2 1 3 2.316662693568 121.64461806 179.89870948
O 4 1 2 2.330395349995 122.57470388 180.81972732
C 7 5 4 2.745740416284 126.18197190 356.62288583
C 1 2 3 2.758677184513 114.99606805 180.25213728
H 8 7 5 2.075552296582 121.40389493 179.92438082
H 10 3 2 2.093064674293 110.35520954 301.26861973
H 10 3 2 2.086799782070 107.68230183 180.79839660
H 10 3 2 2.093528189392 110.44644077 60.39447701
H 13 7 5 2.088717698467 109.74807679 45.78076728
H 13 7 5 2.094951185716 110.82317688 286.87970565
H 13 7 5 2.089602289958 108.98738095 166.46939341
H 14 1 2 2.093013473339 110.44131402 59.87410356
H 14 1 2 2.092499557261 110.31880665 300.94052792
H 14 1 2 2.085972917914 107.14544410 180.33301520
---------------------
BASIS SET INFORMATION
---------------------
There are 4 groups of distinct atoms
Group 1 Type N : 7s4p1d contracted to 3s2p1d pattern {511/31/1}
Group 2 Type C : 7s4p1d contracted to 3s2p1d pattern {511/31/1}
Group 3 Type O : 7s4p1d contracted to 3s2p1d pattern {511/31/1}
Group 4 Type H : 4s1p contracted to 2s1p pattern {31/1}
Atom 0N basis set group => 1
Atom 1C basis set group => 2
Atom 2N basis set group => 1
Atom 3C basis set group => 2
Atom 4C basis set group => 2
Atom 5C basis set group => 2
Atom 6N basis set group => 1
Atom 7C basis set group => 2
Atom 8N basis set group => 1
Atom 9C basis set group => 2
Atom 10O basis set group => 3
Atom 11O basis set group => 3
Atom 12C basis set group => 2
Atom 13C basis set group => 2
Atom 14H basis set group => 4
Atom 15H basis set group => 4
Atom 16H basis set group => 4
Atom 17H basis set group => 4
Atom 18H basis set group => 4
Atom 19H basis set group => 4
Atom 20H basis set group => 4
Atom 21H basis set group => 4
Atom 22H basis set group => 4
Atom 23H basis set group => 4
---------------------------------
AUXILIARY/J BASIS SET INFORMATION
---------------------------------
There are 4 groups of distinct atoms
Group 1 Type N : 12s5p4d2f1g contracted to 6s4p3d1f1g pattern {711111/2111/211/2/1}
Group 2 Type C : 12s5p4d2f1g contracted to 6s4p3d1f1g pattern {711111/2111/211/2/1}
Group 3 Type O : 12s5p4d2f1g contracted to 6s4p3d1f1g pattern {711111/2111/211/2/1}
Group 4 Type H : 5s2p1d contracted to 3s1p1d pattern {311/2/1}
Atom 0N basis set group => 1
Atom 1C basis set group => 2
Atom 2N basis set group => 1
Atom 3C basis set group => 2
Atom 4C basis set group => 2
Atom 5C basis set group => 2
Atom 6N basis set group => 1
Atom 7C basis set group => 2
Atom 8N basis set group => 1
Atom 9C basis set group => 2
Atom 10O basis set group => 3
Atom 11O basis set group => 3
Atom 12C basis set group => 2
Atom 13C basis set group => 2
Atom 14H basis set group => 4
Atom 15H basis set group => 4
Atom 16H basis set group => 4
Atom 17H basis set group => 4
Atom 18H basis set group => 4
Atom 19H basis set group => 4
Atom 20H basis set group => 4
Atom 21H basis set group => 4
Atom 22H basis set group => 4
Atom 23H basis set group => 4
------------------------------------------------------------------------------
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 ... 246
Number of shells ... 114
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 ... 796
# of shells in Aux-J ... 260
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 = 114
=> 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 ... 6555
Shell pairs after pre-screening ... 5625
Total number of primitive shell pairs ... 24083
Primitive shell pairs kept ... 14137
la=0 lb=0: 1685 shell pairs
la=1 lb=0: 2036 shell pairs
la=1 lb=1: 649 shell pairs
la=2 lb=0: 718 shell pairs
la=2 lb=1: 448 shell pairs
la=2 lb=2: 89 shell pairs
Checking whether 4 symmetric matrices of dimension 246 fit in memory
:Max Core in MB = 4096.00
MB in use = 11.01
MB left = 4084.99
MB needed = 0.93
Data fit in memory = YES
Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.0 sec)
Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 924.406841778594 Eh
Diagonalization of the overlap matrix:
Smallest eigenvalue ... 6.225e-04
Time for diagonalization ... 0.007 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 ... 0.010 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 ... 116136
Total number of batches ... 1827
Average number of points per batch ... 63
Average number of grid points per atom ... 4839
Grids setup in 1.3 sec
Initializing property integral containers ... done ( 0.0 sec)
SHARK setup successfully completed in 1.5 seconds
Maximum memory used throughout the entire STARTUP-calculation: 49.8 MB
-------------------------------------------------------------------------------
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 .... 796
General Settings:
Integral files IntName .... orca
Hartree-Fock type HFTyp .... RHF
Total Charge Charge .... 0
Multiplicity Mult .... 1
Number of Electrons NEL .... 102
Basis Dimension Dim .... 246
Nuclear Repulsion ENuc .... 924.4068417786 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 0.1 sec
Maximum memory used throughout the entire GUESS-calculation: 18.0 MB
-------------------------------------------------------------------------------------------
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 -679.1140126352963762 0.00e+00 3.36e-05 1.09e-03 4.63e-05 2.0
*** Restarting incremental Fock matrix formation ***
2 -679.1140157376000843 -3.10e-06 1.17e-05 2.76e-04 4.24e-05 2.1
3 -679.1140158519622219 -1.14e-07 9.73e-06 2.51e-04 6.51e-05 1.5
4 -679.1140157862698743 6.57e-08 8.19e-06 1.91e-04 6.45e-05 1.4
5 -679.1140159903220592 -2.04e-07 2.78e-06 7.81e-05 1.71e-05 1.4
6 -679.1140159669910190 2.33e-08 2.09e-06 5.87e-05 4.01e-05 1.5
7 -679.1140159980996032 -3.11e-08 9.57e-07 3.66e-05 4.56e-06 1.3
8 -679.1140159991480232 -1.05e-09 5.60e-07 2.38e-05 1.29e-05 1.4
**** Energy Check signals convergence ****
*****************************************************
* SUCCESS *
* SCF CONVERGED AFTER 8 CYCLES *
*****************************************************
**** ENERGY FILE WAS UPDATED (orca.en.tmp) ****
----------------
TOTAL SCF ENERGY
----------------
Total Energy : -679.11401599758665 Eh -18479.63186 eV
Components:
Nuclear Repulsion : 924.40684177859407 Eh 25154.38899 eV
Electronic Energy : -1603.52085777618072 Eh -43634.02085 eV
One Electron Energy: -2758.58255637142884 Eh -75064.84758 eV
Two Electron Energy: 1155.06169859524812 Eh 31430.82673 eV
Virial components:
Potential Energy : -1351.64202251963843 Eh -36780.04929 eV
Kinetic Energy : 672.52800652205167 Eh 18300.41743 eV
Virial Ratio : 2.00979291481048
DFT components:
N(Alpha) : 51.000070355349 electrons
N(Beta) : 51.000070355349 electrons
N(Total) : 102.000140710698 electrons
E(X) : -87.622539581299 Eh
E(C) : -3.472319262159 Eh
E(XC) : -91.094858843458 Eh
---------------
SCF CONVERGENCE
---------------
Last Energy change ... 1.0484e-09 Tolerance : 1.0000e-08
Last MAX-Density change ... 2.3839e-05 Tolerance : 1.0000e-07
Last RMS-Density change ... 5.5991e-07 Tolerance : 5.0000e-09
Last DIIS Error ... 7.1056e-04 Tolerance : 5.0000e-07
Last Orbital Gradient ... 1.2939e-05 Tolerance : 1.0000e-05
Last Orbital Rotation ... 1.6350e-05 Tolerance : 1.0000e-05
----------------
ORBITAL ENERGIES
----------------
NO OCC E(Eh) E(eV)
0 2.0000 -18.734633 -509.7953
1 2.0000 -18.729398 -509.6528
2 2.0000 -14.081292 -383.1714
3 2.0000 -14.058211 -382.5434
4 2.0000 -14.049750 -382.3131
5 2.0000 -13.998644 -380.9225
6 2.0000 -10.022074 -272.7145
7 2.0000 -10.004461 -272.2352
8 2.0000 -9.972811 -271.3740
9 2.0000 -9.971711 -271.3440
10 2.0000 -9.958929 -270.9962
11 2.0000 -9.937470 -270.4123
12 2.0000 -9.936603 -270.3887
13 2.0000 -9.925246 -270.0797
14 2.0000 -0.970974 -26.4215
15 2.0000 -0.950781 -25.8721
16 2.0000 -0.935519 -25.4568
17 2.0000 -0.879239 -23.9253
18 2.0000 -0.843855 -22.9625
19 2.0000 -0.820047 -22.3146
20 2.0000 -0.715471 -19.4690
21 2.0000 -0.666263 -18.1299
22 2.0000 -0.657434 -17.8897
23 2.0000 -0.636574 -17.3221
24 2.0000 -0.591356 -16.0916
25 2.0000 -0.574561 -15.6346
26 2.0000 -0.538886 -14.6638
27 2.0000 -0.523700 -14.2506
28 2.0000 -0.480131 -13.0650
29 2.0000 -0.457239 -12.4421
30 2.0000 -0.454379 -12.3643
31 2.0000 -0.429693 -11.6925
32 2.0000 -0.427554 -11.6343
33 2.0000 -0.404590 -11.0095
34 2.0000 -0.401787 -10.9332
35 2.0000 -0.401383 -10.9222
36 2.0000 -0.381200 -10.3730
37 2.0000 -0.374509 -10.1909
38 2.0000 -0.372880 -10.1466
39 2.0000 -0.368532 -10.0283
40 2.0000 -0.350528 -9.5384
41 2.0000 -0.344204 -9.3663
42 2.0000 -0.339289 -9.2325
43 2.0000 -0.338957 -9.2235
44 2.0000 -0.286678 -7.8009
45 2.0000 -0.256206 -6.9717
46 2.0000 -0.250965 -6.8291
47 2.0000 -0.238632 -6.4935
48 2.0000 -0.230303 -6.2669
49 2.0000 -0.214024 -5.8239
50 2.0000 -0.194059 -5.2806
51 0.0000 -0.063895 -1.7387
52 0.0000 -0.014853 -0.4042
53 0.0000 -0.004849 -0.1319
54 0.0000 0.033154 0.9022
55 0.0000 0.051767 1.4087
56 0.0000 0.060074 1.6347
57 0.0000 0.072423 1.9707
58 0.0000 0.075623 2.0578
59 0.0000 0.082005 2.2315
60 0.0000 0.090679 2.4675
61 0.0000 0.099669 2.7121
*Only the first 10 virtual orbitals were printed.
********************************
* MULLIKEN POPULATION ANALYSIS *
********************************
-----------------------
MULLIKEN ATOMIC CHARGES
-----------------------
0 N : -0.327743
1 C : 0.220050
2 N : -0.244353
3 C : 0.171362
4 C : -0.037405
5 C : 0.061197
6 N : -0.198649
7 C : 0.121075
8 N : -0.138859
9 C : 0.093633
10 O : -0.227859
11 O : -0.203155
12 C : 0.081961
13 C : 0.092987
14 H : 0.029088
15 H : 0.052801
16 H : 0.058760
17 H : 0.052649
18 H : 0.074904
19 H : 0.065184
20 H : 0.045497
21 H : 0.049236
22 H : 0.049403
23 H : 0.058240
Sum of atomic charges: 0.0000000
--------------------------------
MULLIKEN REDUCED ORBITAL CHARGES
--------------------------------
0 N s : 3.477717 s : 3.477717
pz : 1.571934 p : 3.826208
px : 1.159796
py : 1.094478
dz2 : 0.002415 d : 0.023818
dxz : 0.003914
dyz : 0.003347
dx2y2 : 0.008013
dxy : 0.006130
1 C s : 2.984441 s : 2.984441
pz : 0.924959 p : 2.670729
px : 0.870681
py : 0.875089
dz2 : 0.007119 d : 0.124781
dxz : 0.024480
dyz : 0.014898
dx2y2 : 0.040883
dxy : 0.037401
2 N s : 3.412845 s : 3.412845
pz : 1.573508 p : 3.805195
px : 1.089600
py : 1.142087
dz2 : 0.002441 d : 0.026313
dxz : 0.004437
dyz : 0.004309
dx2y2 : 0.006126
dxy : 0.008999
3 C s : 2.981442 s : 2.981442
pz : 0.906627 p : 2.738251
px : 0.951334
py : 0.880290
dz2 : 0.005927 d : 0.108945
dxz : 0.009100
dyz : 0.025039
dx2y2 : 0.021563
dxy : 0.047316
4 C s : 3.092392 s : 3.092392
pz : 1.163569 p : 2.896278
px : 0.847929
py : 0.884780
dz2 : 0.004611 d : 0.048734
dxz : 0.010110
dyz : 0.005803
dx2y2 : 0.016340
dxy : 0.011870
5 C s : 3.021505 s : 3.021505
pz : 1.020319 p : 2.840859
px : 0.838175
py : 0.982364
dz2 : 0.005362 d : 0.076438
dxz : 0.016831
dyz : 0.009814
dx2y2 : 0.023943
dxy : 0.020489
6 N s : 3.417570 s : 3.417570
pz : 1.489117 p : 3.749957
px : 1.148059
py : 1.112781
dz2 : 0.002445 d : 0.031122
dxz : 0.006069
dyz : 0.005408
dx2y2 : 0.008972
dxy : 0.008228
7 C s : 3.107612 s : 3.107612
pz : 1.018163 p : 2.704193
px : 0.870210
py : 0.815821
dz2 : 0.004589 d : 0.067120
dxz : 0.005378
dyz : 0.014438
dx2y2 : 0.024924
dxy : 0.017792
8 N s : 3.529923 s : 3.529923
pz : 1.211537 p : 3.579933
px : 0.980449
py : 1.387947
dz2 : 0.003211 d : 0.029003
dxz : 0.004137
dyz : 0.005483
dx2y2 : 0.005720
dxy : 0.010453
9 C s : 3.004186 s : 3.004186
pz : 1.048929 p : 2.867226
px : 1.031776
py : 0.786521
dz2 : 0.006169 d : 0.034955
dxz : 0.004697
dyz : 0.008338
dx2y2 : 0.010602
dxy : 0.005148
10 O s : 3.751225 s : 3.751225
pz : 1.447025 p : 4.459398
px : 1.368578
py : 1.643795
dz2 : 0.001992 d : 0.017236
dxz : 0.004477
dyz : 0.000988
dx2y2 : 0.004712
dxy : 0.005067
11 O s : 3.729933 s : 3.729933
pz : 1.438405 p : 4.456640
px : 1.714289
py : 1.303947
dz2 : 0.001888 d : 0.016583
dxz : 0.000040
dyz : 0.005117
dx2y2 : 0.005789
dxy : 0.003748
12 C s : 3.008037 s : 3.008037
pz : 1.061160 p : 2.875260
px : 0.974100
py : 0.840000
dz2 : 0.006802 d : 0.034742
dxz : 0.002518
dyz : 0.009467
dx2y2 : 0.008447
dxy : 0.007507
13 C s : 3.002901 s : 3.002901
pz : 1.044854 p : 2.869501
px : 0.843799
py : 0.980848
dz2 : 0.006118 d : 0.034611
dxz : 0.010193
dyz : 0.002487
dx2y2 : 0.006674
dxy : 0.009139
14 H s : 0.949148 s : 0.949148
pz : 0.005298 p : 0.021765
px : 0.014562
py : 0.001904
15 H s : 0.924887 s : 0.924887
pz : 0.011607 p : 0.022313
px : 0.007304
py : 0.003402
16 H s : 0.918158 s : 0.918158
pz : 0.005220 p : 0.023082
px : 0.013590
py : 0.004272
17 H s : 0.925052 s : 0.925052
pz : 0.010205 p : 0.022299
px : 0.008248
py : 0.003847
18 H s : 0.902195 s : 0.902195
pz : 0.008929 p : 0.022901
px : 0.006545
py : 0.007426
19 H s : 0.912530 s : 0.912530
pz : 0.012727 p : 0.022287
px : 0.004947
py : 0.004612
20 H s : 0.932240 s : 0.932240
pz : 0.005634 p : 0.022263
px : 0.013362
py : 0.003268
21 H s : 0.928400 s : 0.928400
pz : 0.011638 p : 0.022364
px : 0.005700
py : 0.005026
22 H s : 0.928228 s : 0.928228
pz : 0.010016 p : 0.022369
px : 0.007083
py : 0.005270
23 H s : 0.917904 s : 0.917904
pz : 0.005142 p : 0.023856
px : 0.005155
py : 0.013559
*******************************
* LOEWDIN POPULATION ANALYSIS *
*******************************
----------------------
LOEWDIN ATOMIC CHARGES
----------------------
0 N : -0.031209
1 C : 0.067363
2 N : -0.000801
3 C : 0.039615
4 C : -0.100592
5 C : 0.007918
6 N : 0.069651
7 C : 0.029230
8 N : -0.126818
9 C : 0.026294
10 O : -0.196829
11 O : -0.198020
12 C : 0.025662
13 C : 0.018983
14 H : 0.026501
15 H : 0.036944
16 H : 0.039038
17 H : 0.036761
18 H : 0.046445
19 H : 0.042650
20 H : 0.037074
21 H : 0.034768
22 H : 0.034810
23 H : 0.034565
-------------------------------
LOEWDIN REDUCED ORBITAL CHARGES
-------------------------------
0 N s : 3.105757 s : 3.105757
pz : 1.513872 p : 3.865559
px : 1.182221
py : 1.169467
dz2 : 0.005671 d : 0.059893
dxz : 0.006611
dyz : 0.006467
dx2y2 : 0.021891
dxy : 0.019254
1 C s : 2.811500 s : 2.811500
pz : 0.923689 p : 2.834563
px : 0.977855
py : 0.933019
dz2 : 0.016125 d : 0.286573
dxz : 0.047717
dyz : 0.029977
dx2y2 : 0.100026
dxy : 0.092728
2 N s : 3.069738 s : 3.069738
pz : 1.519206 p : 3.865267
px : 1.170349
py : 1.175712
dz2 : 0.005249 d : 0.065796
dxz : 0.008745
dyz : 0.007320
dx2y2 : 0.019224
dxy : 0.025257
3 C s : 2.832484 s : 2.832484
pz : 0.899718 p : 2.870336
px : 0.964015
py : 1.006603
dz2 : 0.014584 d : 0.257565
dxz : 0.018681
dyz : 0.048935
dx2y2 : 0.056622
dxy : 0.118743
4 C s : 2.842613 s : 2.842613
pz : 1.141747 p : 3.127966
px : 0.944087
py : 1.042132
dz2 : 0.011276 d : 0.130014
dxz : 0.020762
dyz : 0.012194
dx2y2 : 0.051483
dxy : 0.034299
5 C s : 2.821148 s : 2.821148
pz : 1.006833 p : 2.987414
px : 0.950297
py : 1.030284
dz2 : 0.012214 d : 0.183520
dxz : 0.032771
dyz : 0.020936
dx2y2 : 0.063516
dxy : 0.054082
6 N s : 3.064349 s : 3.064349
pz : 1.432813 p : 3.792263
px : 1.184227
py : 1.175222
dz2 : 0.004849 d : 0.073737
dxz : 0.012110
dyz : 0.009256
dx2y2 : 0.024862
dxy : 0.022661
7 C s : 2.860594 s : 2.860594
pz : 1.012226 p : 2.954308
px : 1.014490
py : 0.927592
dz2 : 0.010268 d : 0.155869
dxz : 0.008032
dyz : 0.029985
dx2y2 : 0.059271
dxy : 0.048313
8 N s : 3.246507 s : 3.246507
pz : 1.211970 p : 3.820055
px : 1.121946
py : 1.486138
dz2 : 0.006627 d : 0.060256
dxz : 0.009074
dyz : 0.006480
dx2y2 : 0.012108
dxy : 0.025967
9 C s : 2.842552 s : 2.842552
pz : 1.090089 p : 3.041325
px : 1.089293
py : 0.861943
dz2 : 0.016023 d : 0.089829
dxz : 0.013421
dyz : 0.020442
dx2y2 : 0.027218
dxy : 0.012724
10 O s : 3.556310 s : 3.556310
pz : 1.449929 p : 4.610246
px : 1.483224
py : 1.677093
dz2 : 0.004284 d : 0.030272
dxz : 0.006154
dyz : 0.001338
dx2y2 : 0.008650
dxy : 0.009847
11 O s : 3.557960 s : 3.557960
pz : 1.444091 p : 4.610736
px : 1.733824
py : 1.432821
dz2 : 0.004152 d : 0.029324
dxz : 0.000046
dyz : 0.006743
dx2y2 : 0.012531
dxy : 0.005852
12 C s : 2.843196 s : 2.843196
pz : 1.094718 p : 3.041782
px : 1.036957
py : 0.910106
dz2 : 0.018073 d : 0.089361
dxz : 0.005539
dyz : 0.024765
dx2y2 : 0.022600
dxy : 0.018385
13 C s : 2.843741 s : 2.843741
pz : 1.087940 p : 3.047896
px : 0.923243
py : 1.036712
dz2 : 0.016058 d : 0.089380
dxz : 0.028107
dyz : 0.004945
dx2y2 : 0.017264
dxy : 0.023006
14 H s : 0.904690 s : 0.904690
pz : 0.016034 p : 0.068810
px : 0.044810
py : 0.007967
15 H s : 0.898336 s : 0.898336
pz : 0.034467 p : 0.064720
px : 0.019066
py : 0.011187
16 H s : 0.893149 s : 0.893149
pz : 0.012718 p : 0.067813
px : 0.041222
py : 0.013873
17 H s : 0.898630 s : 0.898630
pz : 0.029564 p : 0.064608
px : 0.022445
py : 0.012599
18 H s : 0.886918 s : 0.886918
pz : 0.025789 p : 0.066637
px : 0.017284
py : 0.023564
19 H s : 0.893112 s : 0.893112
pz : 0.038164 p : 0.064239
px : 0.011918
py : 0.014156
20 H s : 0.898860 s : 0.898860
pz : 0.013694 p : 0.064067
px : 0.040723
py : 0.009649
21 H s : 0.900403 s : 0.900403
pz : 0.034509 p : 0.064829
px : 0.016962
py : 0.013358
22 H s : 0.900252 s : 0.900252
pz : 0.028836 p : 0.064938
px : 0.021734
py : 0.014369
23 H s : 0.893840 s : 0.893840
pz : 0.012796 p : 0.071595
px : 0.015772
py : 0.043027
*****************************
* 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 N 7.3277 7.0000 -0.3277 3.2103 3.2103 -0.0000
1 C 5.7800 6.0000 0.2200 4.2608 4.2608 0.0000
2 N 7.2444 7.0000 -0.2444 3.3136 3.3136 0.0000
3 C 5.8286 6.0000 0.1714 4.1989 4.1989 0.0000
4 C 6.0374 6.0000 -0.0374 3.7192 3.7192 -0.0000
5 C 5.9388 6.0000 0.0612 4.0610 4.0610 0.0000
6 N 7.1986 7.0000 -0.1986 3.5277 3.5277 -0.0000
7 C 5.8789 6.0000 0.1211 3.9560 3.9560 -0.0000
8 N 7.1389 7.0000 -0.1389 3.1513 3.1513 -0.0000
9 C 5.9064 6.0000 0.0936 3.9131 3.9131 -0.0000
10 O 8.2279 8.0000 -0.2279 2.2971 2.2971 0.0000
11 O 8.2032 8.0000 -0.2032 2.3558 2.3558 -0.0000
12 C 5.9180 6.0000 0.0820 3.9013 3.9013 -0.0000
13 C 5.9070 6.0000 0.0930 3.9108 3.9108 -0.0000
14 H 0.9709 1.0000 0.0291 1.0005 1.0005 -0.0000
15 H 0.9472 1.0000 0.0528 0.9965 0.9965 -0.0000
16 H 0.9412 1.0000 0.0588 1.0245 1.0245 -0.0000
17 H 0.9474 1.0000 0.0526 0.9957 0.9957 -0.0000
18 H 0.9251 1.0000 0.0749 1.0122 1.0122 0.0000
19 H 0.9348 1.0000 0.0652 0.9900 0.9900 0.0000
20 H 0.9545 1.0000 0.0455 0.9932 0.9932 0.0000
21 H 0.9508 1.0000 0.0492 0.9975 0.9975 0.0000
22 H 0.9506 1.0000 0.0494 0.9980 0.9980 0.0000
23 H 0.9418 1.0000 0.0582 1.0337 1.0337 -0.0000
Mayer bond orders larger than 0.100000
B( 0-N , 1-C ) : 1.0456 B( 0-N , 3-C ) : 1.0087 B( 0-N , 13-C ) : 0.9636
B( 1-C , 2-N ) : 1.0648 B( 1-C , 10-O ) : 2.0155 B( 2-N , 5-C ) : 1.1177
B( 2-N , 9-C ) : 0.9628 B( 3-C , 4-C ) : 1.0402 B( 3-C , 11-O ) : 2.0583
B( 4-C , 5-C ) : 1.3211 B( 4-C , 6-N ) : 1.1517 B( 5-C , 8-N ) : 1.4311
B( 6-N , 7-C ) : 1.2571 B( 6-N , 12-C ) : 0.9676 B( 7-C , 8-N ) : 1.5224
B( 7-C , 14-H ) : 0.9664 B( 9-C , 15-H ) : 0.9651 B( 9-C , 16-H ) : 0.9510
B( 9-C , 17-H ) : 0.9656 B( 12-C , 18-H ) : 0.9583 B( 12-C , 19-H ) : 0.9641
B( 12-C , 20-H ) : 0.9621 B( 13-C , 21-H ) : 0.9665 B( 13-C , 22-H ) : 0.9660
B( 13-C , 23-H ) : 0.9407
-------
TIMINGS
-------
Total SCF time: 0 days 0 hours 0 min 14 sec
Total time .... 14.015 sec
Sum of individual times .... 12.701 sec ( 90.6%)
SCF preparation .... 0.084 sec ( 0.6%)
Fock matrix formation .... 12.486 sec ( 89.1%)
Startup .... 0.002 sec ( 0.0% of F)
Split-RI-J .... 5.521 sec ( 44.2% of F)
XC integration .... 8.185 sec ( 65.6% of F)
XC Preparation .... 0.000 sec ( 0.0% of XC)
Basis function eval. .... 3.238 sec ( 39.6% of XC)
Density eval. .... 2.022 sec ( 24.7% of XC)
XC-Functional eval. .... 0.476 sec ( 5.8% of XC)
XC-Potential eval. .... 2.181 sec ( 26.6% of XC)
Diagonalization .... 0.000 sec ( 0.0%)
Density matrix formation .... 0.007 sec ( 0.1%)
Total Energy calculation .... 0.002 sec ( 0.0%)
Population analysis .... 0.038 sec ( 0.3%)
Orbital Transformation .... 0.010 sec ( 0.1%)
Orbital Orthonormalization .... 0.000 sec ( 0.0%)
DIIS solution .... 0.012 sec ( 0.1%)
SOSCF solution .... 0.063 sec ( 0.4%)
Finished LeanSCF after 14.1 sec
Maximum memory used throughout the entire LEANSCF-calculation: 28.7 MB
-------------------------------------------------------------------------------
DFT DISPERSION CORRECTION
DFTD4 V3.4.0
-------------------------------------------------------------------------------
The PBE functional is recognized
Active option DFTDOPT ... 5
------------------------- ----------------
Dispersion correction -0.029381134
------------------------- ----------------
------------------------- --------------------
FINAL SINGLE POINT ENERGY -679.143397131088
------------------------- --------------------
*** OPTIMIZATION RUN DONE ***
------------------------------------------------------------------------------
ORCA PROPERTY CALCULATIONS
------------------------------------------------------------------------------
GBWName ... orca.gbw
Number of atoms ... 24
Number of basis functions ... 246
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 ... 0.006248 0.003617 0.057042
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 : -679.1140159975866482 Eh
Basis : AO
X Y Z
Electronic contribution: -0.122244797 -0.973358747 -0.112981496
Nuclear contribution : -1.282210246 1.157276933 0.261776739
-----------------------------------------
Total Dipole Moment : -1.404455043 0.183918186 0.148795243
-----------------------------------------
Magnitude (a.u.) : 1.424240110
Magnitude (Debye) : 3.620130663
--------------------
Rotational spectrum
--------------------
Rotational constants in cm-1: 0.035081 0.023329 0.014126
Rotational constants in MHz : 1051.714408 699.391721 423.487742
Dipole components along the rotational axes:
x,y,z [a.u.] : 1.401022 -0.255215 0.021514
x,y,z [Debye]: 3.561114 -0.648706 0.054685
Dipole moment calculation done in 0.0 sec
Maximum memory used throughout the entire PROP-calculation: 16.8 MB
--------------------------------
SUGGESTED CITATIONS FOR THIS RUN
--------------------------------
Below you find a list of papers that are relevant to this ORCA run
We neither can nor want to force you to cite these papers, but we appreciate if you do
You receive ORCA, which is the product of decades of hard work by many enthusiastic individuals, for free
The only thing we kindly ask in return is that you cite our papers,
We deeply appreciate it, if you show your appreciation for ORCA by not just citing the generic ORCA reference.
Please note that relegating all ORCA citations to the supporting information does *not* help us.
SI sections are not indexed - citations you put there will not count into any citation statistics
But we need these citations in order to attract the funding resources that allow us to do what we are doing
Therefore, if you are a happy ORCA user, please consider citing a few of the papers listed below in the main body of your paper
In addition to the list printed below, the program has created the file orca.bibtex that contains the list in bibtex format
You can import this file easily into all common literature databanks and citation aid programs
It goes without saying that in many instances, there are alternative algorithms to achieve similar
results as the ones you have gotten from ORCA. It is, of course, also the case that in some instances
ORCA just re-implements algorithms worked out by others. We are fully aware of that and we are also
fully appreciative of our colleagues work. Hence this citation list should not be read as indicating
that the listed papers, which are focused on our own work, are the only ones worth citing. It simply
meant to make it easier for users to cite ORCA specific papers. It is not a substitute for doing your
own literature research and citing the relevant literature in a scientifically appropriate manner.
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.70019
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. Neese, F.
The SHARK Integral Generation and Digestion System
J. Comp. Chem. 2022 44(3), 381
doi.org/10.1002/jcc.26942
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 ... 618.274 sec (= 10.305 min)
Startup calculation ... 28.920 sec (= 0.482 min) 4.7 %
SCF iterations ... 359.920 sec (= 5.999 min) 58.2 %
Property calculations ... 0.332 sec (= 0.006 min) 0.1 %
SCF Gradient evaluation ... 228.758 sec (= 3.813 min) 37.0 %
Geometry relaxation ... 0.343 sec (= 0.006 min) 0.1 %
****ORCA TERMINATED NORMALLY****
TOTAL RUN TIME: 0 days 0 hours 10 minutes 21 seconds 44 msec
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