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*****************
* O R C A *
*****************
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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: Mon Apr 20 11:36:11 2026
* Host name: kseng-Akoya-P5320-E-MD8875-2431
* Process ID: 26921
* Working dir.: /home/kseng/Masterthesis/nmr-project/Kaffeegleiche/paraxanthine
***********************************
***************************************
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 .... 63
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 .... 105
-----------------------------------------------------------------
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(O 10,C 1) 1.2235 1.031616
12. B(O 11,C 3) 1.2221 1.036862
13. B(C 12,H 9) 1.0781 0.376229
14. B(C 12,N 6) 1.3889 0.561867
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 13) 1.0988 0.348652
18. B(H 16,C 13) 1.0987 0.348763
19. B(H 17,C 13) 1.0985 0.349069
20. B(H 18,C 12) 1.1757 0.262846
21. B(H 19,C 12) 1.1312 0.309504
22. B(H 20,N 2) 1.0300 0.402056
23. A(C 1,N 0,C 3) 121.8642 0.385312
24. A(C 3,N 0,C 13) 119.0795 0.376347
25. A(C 1,N 0,C 13) 117.5597 0.375454
26. A(N 0,C 1,N 2) 120.0932 0.385109
27. A(N 0,C 1,O 10) 120.0642 0.444312
28. A(N 2,C 1,O 10) 119.6768 0.445176
29. A(C 1,N 2,C 5) 115.4596 0.393086
30. A(C 5,N 2,H 20) 122.2702 0.343091
31. A(C 1,N 2,H 20) 122.2702 0.337027
32. A(C 4,C 3,O 11) 126.1818 0.454552
33. A(N 0,C 3,C 4) 113.8560 0.393502
34. A(N 0,C 3,O 11) 119.9556 0.445830
35. A(C 3,C 4,N 6) 131.2808 0.401301
36. A(C 3,C 4,C 5) 123.2739 0.414901
37. A(C 5,C 4,N 6) 105.4453 0.415273
38. A(N 2,C 5,C 4) 122.5591 0.414679
39. A(C 4,C 5,N 8) 109.5687 0.420764
40. A(N 2,C 5,N 8) 127.7964 0.406341
41. A(C 7,N 6,C 12) 123.2854 0.413829
42. A(C 4,N 6,C 12) 128.5435 0.407581
43. A(C 4,N 6,C 7) 108.1341 0.407790
44. A(N 6,C 7,N 8) 109.4483 0.422048
45. A(N 8,C 7,H 14) 124.0932 0.350487
46. A(N 6,C 7,H 14) 126.4579 0.344201
47. A(C 5,N 8,C 7) 107.4023 0.421139
48. A(N 6,C 12,H 18) 110.9315 0.327365
49. A(N 6,C 12,H 9) 117.0721 0.347520
50. A(H 18,C 12,H 19) 100.7287 0.270626
51. A(H 9,C 12,H 19) 107.7018 0.285983
52. A(N 6,C 12,H 19) 113.9779 0.336346
53. A(H 9,C 12,H 18) 104.8249 0.278831
54. A(H 16,C 13,H 17) 108.6108 0.287977
55. A(H 15,C 13,H 17) 108.0237 0.287963
56. A(N 0,C 13,H 17) 110.1960 0.324126
57. A(H 15,C 13,H 16) 108.5054 0.287923
58. A(N 0,C 13,H 16) 111.1524 0.324079
59. A(N 0,C 13,H 15) 110.2699 0.324062
60. D(O 10,C 1,N 0,C 3) -165.5881 0.016390
61. D(N 2,C 1,N 0,C 3) 19.1070 0.016390
62. D(O 10,C 1,N 0,C 13) 0.3199 0.016390
63. D(N 2,C 1,N 0,C 13) -174.9850 0.016390
64. D(H 20,N 2,C 1,N 0) 160.4893 0.016749
65. D(H 20,N 2,C 1,O 10) -14.8338 0.016749
66. D(C 5,N 2,C 1,O 10) 165.1662 0.016749
67. D(C 5,N 2,C 1,N 0) -19.5107 0.016749
68. D(O 11,C 3,N 0,C 13) 5.8477 0.016852
69. D(O 11,C 3,N 0,C 1) 171.5485 0.016852
70. D(C 4,C 3,N 0,C 1) -9.3306 0.016852
71. D(C 4,C 3,N 0,C 13) -175.0314 0.016852
72. D(N 6,C 4,C 3,N 0) -178.5736 0.016762
73. D(C 5,C 4,C 3,O 11) -179.4209 0.016762
74. D(C 5,C 4,C 3,N 0) 1.5228 0.016762
75. D(N 6,C 4,C 3,O 11) 0.4826 0.016762
76. D(N 8,C 5,C 4,N 6) -0.3027 0.024988
77. D(N 2,C 5,C 4,N 6) 176.7580 0.024988
78. D(N 2,C 5,C 4,C 3) -3.3172 0.024988
79. D(N 8,C 5,N 2,H 20) 8.5334 0.020844
80. D(N 8,C 5,N 2,C 1) -171.4666 0.020844
81. D(N 8,C 5,C 4,C 3) 179.6221 0.024988
82. D(C 4,C 5,N 2,H 20) -167.9610 0.020844
83. D(C 4,C 5,N 2,C 1) 12.0390 0.020844
84. D(C 12,N 6,C 4,C 5) 178.1918 0.021195
85. D(C 12,N 6,C 4,C 3) -1.7246 0.021195
86. D(C 7,N 6,C 4,C 5) 0.3747 0.021195
87. D(C 7,N 6,C 4,C 3) -179.5417 0.021195
88. D(H 14,C 7,N 6,C 4) 179.9648 0.025377
89. D(N 8,C 7,N 6,C 12) -178.2760 0.025377
90. D(N 8,C 7,N 6,C 4) -0.3184 0.025377
91. D(H 14,C 7,N 6,C 12) 2.0071 0.025377
92. D(C 5,N 8,C 7,H 14) 179.8515 0.028935
93. D(C 5,N 8,C 7,N 6) 0.1265 0.028935
94. D(C 7,N 8,C 5,C 4) 0.1157 0.022443
95. D(C 7,N 8,C 5,N 2) -176.7490 0.022443
96. D(H 19,C 12,N 6,C 4) -69.2627 0.027401
97. D(H 18,C 12,N 6,C 7) -138.8985 0.027401
98. D(H 18,C 12,N 6,C 4) 43.5833 0.027401
99. D(H 9,C 12,N 6,C 7) -18.6900 0.027401
100. D(H 9,C 12,N 6,C 4) 163.7918 0.027401
101. D(H 17,C 13,N 0,C 1) 159.0509 0.013545
102. D(H 16,C 13,N 0,C 3) 85.8242 0.013545
103. D(H 16,C 13,N 0,C 1) -80.4890 0.013545
104. D(H 15,C 13,N 0,C 3) -153.7990 0.013545
105. D(H 15,C 13,N 0,C 1) 39.8878 0.013545
-----------------------------------------------------------------
Number of atoms .... 21
Number of degrees of freedom .... 105
*************************************************************
* 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
H -3.897300 1.934400 0.369500
O 2.813600 -1.255800 -0.169300
O 0.284900 2.574400 0.159100
C -2.828696 1.909651 0.509904
C 2.830100 1.500400 -0.196800
H -3.927100 -0.678700 0.376200
H 3.595900 1.033300 -0.831400
H 3.224900 1.579100 0.825500
H 2.643100 2.513000 -0.579300
H -2.412300 2.747800 -0.201700
H -2.604200 2.362100 1.522100
H 0.590022 -2.555035 -0.636213
----------------------------
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 H 1.0000 0 1.008 -7.364830 3.655486 0.698254
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 -5.345460 3.608717 0.963580
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 6.795266 1.952654 -1.571118
16 H 1.0000 0 1.008 6.094178 2.984067 1.559969
17 H 1.0000 0 1.008 4.994735 4.748882 -1.094718
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 1.114980 -4.828316 -1.202269
--------------------------------
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
H 7 5 4 2.110494323612 153.70611705 14.93050725
O 2 1 3 1.223498348998 120.06417376 175.30490446
O 4 1 2 1.222117625272 119.95556043 171.54853194
C 10 7 5 1.078073002339 35.87277406 330.47249261
C 1 2 3 1.482579842707 117.55972723 185.01498923
H 8 7 5 1.094402599595 126.45793862 179.96476547
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
H 13 10 7 1.175695553539 104.82489660 123.38785139
H 13 10 7 1.131215543681 107.70184916 230.04342500
H 3 2 1 1.029999971352 122.27021434 160.48929647
---------------------------
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
H 7 5 4 3.988256278823 153.70611705 14.93050725
O 2 1 3 2.312076804910 120.06417376 175.30490446
O 4 1 2 2.309467615202 119.95556043 171.54853194
C 10 7 5 2.037262726795 35.87277406 330.47249261
C 1 2 3 2.801669874388 117.55972723 185.01498923
H 8 7 5 2.068121193486 126.45793862 179.96476547
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
H 13 10 7 2.221742613058 104.82489660 123.38785139
H 13 10 7 2.137687575992 107.70184916 230.04342500
H 3 2 1 1.946417863802 122.27021434 160.48929647
---------------------
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 H : 4s1p contracted to 2s1p pattern {31/1}
Group 4 Type O : 7s4p1d contracted to 3s2p1d pattern {511/31/1}
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 9H basis set group => 3
Atom 10O basis set group => 4
Atom 11O basis set group => 4
Atom 12C basis set group => 2
Atom 13C basis set group => 2
Atom 14H basis set group => 3
Atom 15H basis set group => 3
Atom 16H basis set group => 3
Atom 17H basis set group => 3
Atom 18H basis set group => 3
Atom 19H basis set group => 3
Atom 20H basis set group => 3
---------------------------------
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 H : 5s2p1d contracted to 3s1p1d pattern {311/2/1}
Group 4 Type O : 12s5p4d2f1g contracted to 6s4p3d1f1g pattern {711111/2111/211/2/1}
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 9H basis set group => 3
Atom 10O basis set group => 4
Atom 11O basis set group => 4
Atom 12C basis set group => 2
Atom 13C basis set group => 2
Atom 14H basis set group => 3
Atom 15H basis set group => 3
Atom 16H basis set group => 3
Atom 17H basis set group => 3
Atom 18H basis set group => 3
Atom 19H basis set group => 3
Atom 20H basis set group => 3
------------------------------------------------------------------------------
ORCA STARTUP CALCULATIONS
-- RI-GTO INTEGRALS CHOSEN --
------------------------------------------------------------------------------
------------------------------------------------------------------------------
___
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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 ... 21
Number of basis functions ... 222
Number of shells ... 102
Maximum angular momentum ... 2
Integral batch strategy ... SHARK/LIBINT Hybrid
RI-J (if used) integral strategy ... SPLIT-RIJ (Revised 2003 algorithm where possible)
Printlevel ... 1
Contraction scheme used ... SEGMENTED contraction
Prescreening option ... SCHWARTZ
Thresh ... 2.500e-11
Tcut ... 2.500e-12
Tpresel ... 2.500e-12
Coulomb Range Separation ... NOT USED
Exchange Range Separation ... NOT USED
Multipole approximations ... NOT USED
Finite Nucleus Model ... NOT USED
CABS basis ... NOT available
Auxiliary Coulomb fitting basis ... AVAILABLE
# of basis functions in Aux-J ... 725
# of shells in Aux-J ... 235
Maximum angular momentum in Aux-J ... 4
Auxiliary J/K fitting basis ... NOT available
Auxiliary Correlation fitting basis ... NOT available
Auxiliary 'external' fitting basis ... NOT available
Checking pre-screening integrals ... done ( 0.0 sec) Dimension = 102
=> SHARK Basis and OBASIS are compatible. Storing Pre-screening
Shell pair information
Shell pair cut-off parameter TPreSel ... 2.5e-12
Total number of shell pairs ... 5253
Shell pairs after pre-screening ... 4551
Total number of primitive shell pairs ... 19499
Primitive shell pairs kept ... 11675
la=0 lb=0: 1335 shell pairs
la=1 lb=0: 1642 shell pairs
la=1 lb=1: 529 shell pairs
la=2 lb=0: 590 shell pairs
la=2 lb=1: 379 shell pairs
la=2 lb=2: 76 shell pairs
Checking whether 4 symmetric matrices of dimension 222 fit in memory
:Max Core in MB = 4096.00
MB in use = 9.21
MB left = 4086.79
MB needed = 0.76
Data fit in memory = YES
Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.1 sec)
Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 797.742375558060 Eh
Diagonalization of the overlap matrix:
Smallest eigenvalue ... 6.597e-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 ... 103958
Total number of batches ... 1634
Average number of points per batch ... 63
Average number of grid points per atom ... 4950
Grids setup in 1.0 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: 43.6 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 .... 725
General Settings:
Integral files IntName .... orca
Hartree-Fock type HFTyp .... RHF
Total Charge Charge .... 0
Multiplicity Mult .... 1
Number of Electrons NEL .... 94
Basis Dimension Dim .... 222
Nuclear Repulsion ENuc .... 797.7423755581 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 ( 0.3 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 = 93.998276963
EX = -80.593419249
EC = -3.178242120
EX+EC = -83.771661369
Transforming the Hamiltonian ... done ( 0.0 sec)
Diagonalizing the Hamiltonian ... done ( 0.0 sec)
Back transforming the eigenvectors ... done ( 0.0 sec)
Now organizing SCF variables ... done
------------------
INITIAL GUESS DONE ( 0.9 sec)
------------------
**** ENERGY FILE WAS UPDATED (orca.en.tmp) ****
Finished Guess after 1.0 sec
Maximum memory used throughout the entire GUESS-calculation: 15.5 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 -639.5344217976175969 0.00e+00 4.76e-03 1.55e-01 2.63e-01 0.700 1.6
2 -639.7044791609162075 -1.70e-01 2.39e-03 7.57e-02 6.81e-02 0.700 1.4
***Turning on AO-DIIS***
3 -639.7453120888608282 -4.08e-02 7.72e-04 1.54e-02 3.36e-02 0.700 1.4
4 -639.7793098407764774 -3.40e-02 1.27e-03 2.66e-02 3.43e-02 0.000 1.4
5 -639.8602996648926364 -8.10e-02 3.79e-04 8.75e-03 1.11e-02 0.000 1.4
6 -639.8612959485262763 -9.96e-04 1.55e-04 4.66e-03 4.26e-03 0.000 1.3
*** Initializing SOSCF ***
---------------------------------------S-O-S-C-F--------------------------------------
Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec)
--------------------------------------------------------------------------------------
7 -639.8614198160464639 -1.24e-04 6.07e-05 1.58e-03 1.67e-03 1.3
*** Restarting incremental Fock matrix formation ***
8 -639.8614373281711778 -1.75e-05 5.25e-05 1.09e-03 2.26e-04 1.6
9 -639.8614357791568636 1.55e-06 2.60e-05 8.96e-04 3.40e-04 1.3
10 -639.8614392629365284 -3.48e-06 2.70e-05 7.56e-04 1.85e-04 1.2
11 -639.8614382231419313 1.04e-06 1.49e-05 5.43e-04 1.63e-04 1.2
12 -639.8614400937017308 -1.87e-06 1.18e-05 2.76e-04 4.33e-05 1.2
13 -639.8614399623718327 1.31e-07 7.00e-06 2.15e-04 5.80e-05 1.2
14 -639.8614401911468121 -2.29e-07 5.64e-06 1.68e-04 2.93e-05 1.2
15 -639.8614401325523886 5.86e-08 3.64e-06 9.30e-05 3.35e-05 1.2
16 -639.8614402208784213 -8.83e-08 1.49e-06 4.41e-05 8.12e-06 1.2
17 -639.8614402118255384 9.05e-09 1.02e-06 3.27e-05 1.86e-05 1.1
**** Energy Check signals convergence ****
*****************************************************
* SUCCESS *
* SCF CONVERGED AFTER 17 CYCLES *
*****************************************************
**** ENERGY FILE WAS UPDATED (orca.en.tmp) ****
----------------
TOTAL SCF ENERGY
----------------
Total Energy : -639.86144021921905 Eh -17411.51497 eV
Components:
Nuclear Repulsion : 797.74237555805985 Eh 21707.67364 eV
Electronic Energy : -1437.60381577727867 Eh -39119.18861 eV
One Electron Energy: -2453.70622098160857 Eh -66768.74073 eV
Two Electron Energy: 1016.10240520432978 Eh 27649.55212 eV
Virial components:
Potential Energy : -1273.21861419390575 Eh -34646.03986 eV
Kinetic Energy : 633.35717397468670 Eh 17234.52489 eV
Virial Ratio : 2.01026950749403
DFT components:
N(Alpha) : 47.000015104253 electrons
N(Beta) : 47.000015104253 electrons
N(Total) : 94.000030208506 electrons
E(X) : -81.668257982626 Eh
E(C) : -3.198429133500 Eh
E(XC) : -84.866687116126 Eh
---------------
SCF CONVERGENCE
---------------
Last Energy change ... -9.0529e-09 Tolerance : 1.0000e-08
Last MAX-Density change ... 3.2721e-05 Tolerance : 1.0000e-07
Last RMS-Density change ... 1.0237e-06 Tolerance : 5.0000e-09
Last DIIS Error ... 1.6693e-03 Tolerance : 5.0000e-07
Last Orbital Gradient ... 1.8567e-05 Tolerance : 1.0000e-05
Last Orbital Rotation ... 4.3227e-05 Tolerance : 1.0000e-05
----------------
ORBITAL ENERGIES
----------------
NO OCC E(Eh) E(eV)
0 2.0000 -18.737122 -509.8630
1 2.0000 -18.735590 -509.8213
2 2.0000 -14.083985 -383.2447
3 2.0000 -14.058829 -382.5602
4 2.0000 -14.056002 -382.4833
5 2.0000 -13.996601 -380.8669
6 2.0000 -10.035037 -273.0672
7 2.0000 -10.008661 -272.3495
8 2.0000 -9.978750 -271.5356
9 2.0000 -9.976031 -271.4616
10 2.0000 -9.955261 -270.8964
11 2.0000 -9.946755 -270.6650
12 2.0000 -9.934465 -270.3305
13 2.0000 -0.965754 -26.2795
14 2.0000 -0.946685 -25.7606
15 2.0000 -0.938223 -25.5303
16 2.0000 -0.864419 -23.5220
17 2.0000 -0.835194 -22.7268
18 2.0000 -0.808732 -22.0067
19 2.0000 -0.710241 -19.3267
20 2.0000 -0.652583 -17.7577
21 2.0000 -0.648112 -17.6360
22 2.0000 -0.588054 -16.0018
23 2.0000 -0.569435 -15.4951
24 2.0000 -0.562602 -15.3092
25 2.0000 -0.520569 -14.1654
26 2.0000 -0.502659 -13.6780
27 2.0000 -0.474164 -12.9027
28 2.0000 -0.444960 -12.1080
29 2.0000 -0.436311 -11.8726
30 2.0000 -0.421166 -11.4605
31 2.0000 -0.418458 -11.3868
32 2.0000 -0.409858 -11.1528
33 2.0000 -0.378321 -10.2946
34 2.0000 -0.375180 -10.2092
35 2.0000 -0.373254 -10.1568
36 2.0000 -0.365622 -9.9491
37 2.0000 -0.353934 -9.6310
38 2.0000 -0.345424 -9.3995
39 2.0000 -0.343986 -9.3603
40 2.0000 -0.289149 -7.8681
41 2.0000 -0.250092 -6.8054
42 2.0000 -0.245433 -6.6786
43 2.0000 -0.239448 -6.5157
44 2.0000 -0.230707 -6.2779
45 2.0000 -0.214861 -5.8467
46 2.0000 -0.200927 -5.4675
47 0.0000 -0.071116 -1.9352
48 0.0000 -0.026914 -0.7324
49 0.0000 -0.011224 -0.3054
50 0.0000 0.031135 0.8472
51 0.0000 0.036016 0.9801
52 0.0000 0.047360 1.2887
53 0.0000 0.060931 1.6580
54 0.0000 0.068093 1.8529
55 0.0000 0.077438 2.1072
56 0.0000 0.088952 2.4205
57 0.0000 0.095689 2.6038
*Only the first 10 virtual orbitals were printed.
********************************
* MULLIKEN POPULATION ANALYSIS *
********************************
-----------------------
MULLIKEN ATOMIC CHARGES
-----------------------
0 N : -0.336585
1 C : 0.204049
2 N : -0.134771
3 C : 0.166347
4 C : -0.020951
5 C : 0.065647
6 N : -0.188121
7 C : 0.132957
8 N : -0.182482
9 H : 0.043547
10 O : -0.202525
11 O : -0.187996
12 C : 0.041674
13 C : 0.104435
14 H : 0.045961
15 H : 0.054516
16 H : 0.050469
17 H : 0.055317
18 H : 0.071955
19 H : 0.059786
20 H : 0.156770
Sum of atomic charges: 0.0000000
--------------------------------
MULLIKEN REDUCED ORBITAL CHARGES
--------------------------------
0 N s : 3.494658 s : 3.494658
pz : 1.579146 p : 3.819740
px : 1.151642
py : 1.088952
dz2 : 0.002329 d : 0.022187
dxz : 0.003672
dyz : 0.003094
dx2y2 : 0.007643
dxy : 0.005449
1 C s : 3.012043 s : 3.012043
pz : 0.915844 p : 2.664846
px : 0.857255
py : 0.891747
dz2 : 0.006702 d : 0.119062
dxz : 0.022756
dyz : 0.014169
dx2y2 : 0.039225
dxy : 0.036210
2 N s : 3.388955 s : 3.388955
pz : 1.579994 p : 3.729235
px : 1.072621
py : 1.076620
dz2 : 0.002005 d : 0.016582
dxz : 0.003595
dyz : 0.001580
dx2y2 : 0.004557
dxy : 0.004845
3 C s : 3.000701 s : 3.000701
pz : 0.895806 p : 2.724641
px : 0.933203
py : 0.895631
dz2 : 0.006620 d : 0.108312
dxz : 0.009577
dyz : 0.024101
dx2y2 : 0.021862
dxy : 0.046151
4 C s : 3.088997 s : 3.088997
pz : 1.163248 p : 2.885617
px : 0.832753
py : 0.889616
dz2 : 0.004697 d : 0.046337
dxz : 0.009092
dyz : 0.005740
dx2y2 : 0.015458
dxy : 0.011350
5 C s : 3.042000 s : 3.042000
pz : 1.013456 p : 2.821434
px : 0.822234
py : 0.985744
dz2 : 0.005751 d : 0.070920
dxz : 0.014948
dyz : 0.009270
dx2y2 : 0.021478
dxy : 0.019474
6 N s : 3.415603 s : 3.415603
pz : 1.489101 p : 3.741117
px : 1.138921
py : 1.113095
dz2 : 0.002667 d : 0.031401
dxz : 0.006020
dyz : 0.005589
dx2y2 : 0.008858
dxy : 0.008267
7 C s : 3.115095 s : 3.115095
pz : 1.024337 p : 2.690375
px : 0.866336
py : 0.799702
dz2 : 0.004648 d : 0.061573
dxz : 0.005073
dyz : 0.012604
dx2y2 : 0.021778
dxy : 0.017469
8 N s : 3.555306 s : 3.555306
pz : 1.196872 p : 3.600885
px : 0.971396
py : 1.432616
dz2 : 0.003203 d : 0.026291
dxz : 0.003769
dyz : 0.004953
dx2y2 : 0.005013
dxy : 0.009353
9 H s : 0.932264 s : 0.932264
pz : 0.006306 p : 0.024189
px : 0.014179
py : 0.003704
10 O s : 3.746541 s : 3.746541
pz : 1.423524 p : 4.438702
px : 1.370262
py : 1.644917
dz2 : 0.001954 d : 0.017281
dxz : 0.004461
dyz : 0.001027
dx2y2 : 0.004689
dxy : 0.005150
11 O s : 3.723789 s : 3.723789
pz : 1.414809 p : 4.447075
px : 1.719549
py : 1.312717
dz2 : 0.001985 d : 0.017133
dxz : 0.000081
dyz : 0.005350
dx2y2 : 0.005851
dxy : 0.003866
12 C s : 3.007554 s : 3.007554
pz : 1.061717 p : 2.912788
px : 0.978251
py : 0.872820
dz2 : 0.006741 d : 0.037984
dxz : 0.002653
dyz : 0.011072
dx2y2 : 0.009468
dxy : 0.008050
13 C s : 2.999440 s : 2.999440
pz : 1.047276 p : 2.862632
px : 0.848146
py : 0.967210
dz2 : 0.006240 d : 0.033493
dxz : 0.008387
dyz : 0.004020
dx2y2 : 0.005932
dxy : 0.008913
14 H s : 0.931653 s : 0.931653
pz : 0.005514 p : 0.022386
px : 0.014575
py : 0.002297
15 H s : 0.922346 s : 0.922346
pz : 0.008210 p : 0.023138
px : 0.008089
py : 0.006838
16 H s : 0.926585 s : 0.926585
pz : 0.012854 p : 0.022946
px : 0.005054
py : 0.005039
17 H s : 0.921245 s : 0.921245
pz : 0.006439 p : 0.023437
px : 0.004230
py : 0.012768
18 H s : 0.907569 s : 0.907569
pz : 0.007529 p : 0.020476
px : 0.005535
py : 0.007413
19 H s : 0.918476 s : 0.918476
pz : 0.011989 p : 0.021738
px : 0.004898
py : 0.004851
20 H s : 0.801184 s : 0.801184
pz : 0.012683 p : 0.042047
px : 0.005133
py : 0.024231
*******************************
* LOEWDIN POPULATION ANALYSIS *
*******************************
----------------------
LOEWDIN ATOMIC CHARGES
----------------------
0 N : -0.050069
1 C : 0.085128
2 N : 0.002373
3 C : 0.040789
4 C : -0.093745
5 C : 0.017470
6 N : 0.069884
7 C : 0.038068
8 N : -0.147119
9 H : 0.031896
10 O : -0.186237
11 O : -0.181961
12 C : -0.008780
13 C : 0.029667
14 H : 0.033776
15 H : 0.038523
16 H : 0.034458
17 H : 0.038692
18 H : 0.054629
19 H : 0.041036
20 H : 0.111522
-------------------------------
LOEWDIN REDUCED ORBITAL CHARGES
-------------------------------
0 N s : 3.131155 s : 3.131155
pz : 1.528213 p : 3.864092
px : 1.177084
py : 1.158795
dz2 : 0.005259 d : 0.054822
dxz : 0.006413
dyz : 0.005676
dx2y2 : 0.020895
dxy : 0.016579
1 C s : 2.835631 s : 2.835631
pz : 0.909742 p : 2.811386
px : 0.967487
py : 0.934157
dz2 : 0.014985 d : 0.267855
dxz : 0.043380
dyz : 0.027832
dx2y2 : 0.094471
dxy : 0.087187
2 N s : 3.077214 s : 3.077214
pz : 1.538891 p : 3.874497
px : 1.152579
py : 1.183027
dz2 : 0.004177 d : 0.045917
dxz : 0.007470
dyz : 0.003293
dx2y2 : 0.015048
dxy : 0.015929
3 C s : 2.841640 s : 2.841640
pz : 0.893667 p : 2.862679
px : 0.958133
py : 1.010878
dz2 : 0.015648 d : 0.254892
dxz : 0.019883
dyz : 0.047318
dx2y2 : 0.057303
dxy : 0.114740
4 C s : 2.851328 s : 2.851328
pz : 1.143242 p : 3.119773
px : 0.934717
py : 1.041814
dz2 : 0.011233 d : 0.122645
dxz : 0.018709
dyz : 0.012049
dx2y2 : 0.048218
dxy : 0.032437
5 C s : 2.841870 s : 2.841870
pz : 1.002955 p : 2.974448
px : 0.943310
py : 1.028183
dz2 : 0.012527 d : 0.166212
dxz : 0.028787
dyz : 0.019631
dx2y2 : 0.056282
dxy : 0.048986
6 N s : 3.058726 s : 3.058726
pz : 1.435480 p : 3.796035
px : 1.175836
py : 1.184719
dz2 : 0.005186 d : 0.075355
dxz : 0.012026
dyz : 0.010183
dx2y2 : 0.024546
dxy : 0.023415
7 C s : 2.876198 s : 2.876198
pz : 1.019555 p : 2.944260
px : 1.012796
py : 0.911909
dz2 : 0.009934 d : 0.141475
dxz : 0.008106
dyz : 0.026051
dx2y2 : 0.049843
dxy : 0.047542
8 N s : 3.266207 s : 3.266207
pz : 1.202957 p : 3.826422
px : 1.111511
py : 1.511953
dz2 : 0.006249 d : 0.054490
dxz : 0.008183
dyz : 0.006094
dx2y2 : 0.010604
dxy : 0.023360
9 H s : 0.897724 s : 0.897724
pz : 0.016015 p : 0.070380
px : 0.043244
py : 0.011122
10 O s : 3.557667 s : 3.557667
pz : 1.426176 p : 4.598217
px : 1.490237
py : 1.681805
dz2 : 0.004336 d : 0.030352
dxz : 0.005952
dyz : 0.001346
dx2y2 : 0.008560
dxy : 0.010158
11 O s : 3.551836 s : 3.551836
pz : 1.420988 p : 4.599911
px : 1.736312
py : 1.442611
dz2 : 0.004235 d : 0.030213
dxz : 0.000108
dyz : 0.007271
dx2y2 : 0.012594
dxy : 0.006006
12 C s : 2.834933 s : 2.834933
pz : 1.089096 p : 3.074099
px : 1.049591
py : 0.935412
dz2 : 0.018111 d : 0.099748
dxz : 0.005682
dyz : 0.029537
dx2y2 : 0.025676
dxy : 0.020741
13 C s : 2.841362 s : 2.841362
pz : 1.092577 p : 3.043017
px : 0.921323
py : 1.029117
dz2 : 0.016440 d : 0.085954
dxz : 0.021774
dyz : 0.009985
dx2y2 : 0.014961
dxy : 0.022794
14 H s : 0.895570 s : 0.895570
pz : 0.016495 p : 0.070655
px : 0.045292
py : 0.008868
15 H s : 0.894106 s : 0.894106
pz : 0.023002 p : 0.067371
px : 0.025469
py : 0.018900
16 H s : 0.899979 s : 0.899979
pz : 0.038782 p : 0.065563
px : 0.014551
py : 0.012229
17 H s : 0.893098 s : 0.893098
pz : 0.016735 p : 0.068210
px : 0.012244
py : 0.039230
18 H s : 0.889311 s : 0.889311
pz : 0.020258 p : 0.056060
px : 0.012949
py : 0.022854
19 H s : 0.897166 s : 0.897166
pz : 0.035517 p : 0.061798
px : 0.011529
py : 0.014752
20 H s : 0.769197 s : 0.769197
pz : 0.037471 p : 0.119281
px : 0.014323
py : 0.067488
*****************************
* 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 7.3366 7.0000 -0.3366 3.1586 3.1586 -0.0000
1 C 5.7960 6.0000 0.2040 4.2854 4.2854 0.0000
2 N 7.1348 7.0000 -0.1348 3.2289 3.2289 0.0000
3 C 5.8337 6.0000 0.1663 4.2070 4.2070 0.0000
4 C 6.0210 6.0000 -0.0210 3.6882 3.6882 0.0000
5 C 5.9344 6.0000 0.0656 4.0702 4.0702 -0.0000
6 N 7.1881 7.0000 -0.1881 3.5345 3.5345 0.0000
7 C 5.8670 6.0000 0.1330 3.9274 3.9274 -0.0000
8 N 7.1825 7.0000 -0.1825 3.1197 3.1197 0.0000
9 H 0.9565 1.0000 0.0435 0.9914 0.9914 -0.0000
10 O 8.2025 8.0000 -0.2025 2.3202 2.3202 -0.0000
11 O 8.1880 8.0000 -0.1880 2.3614 2.3614 0.0000
12 C 5.9583 6.0000 0.0417 3.9254 3.9254 -0.0000
13 C 5.8956 6.0000 0.1044 3.9258 3.9258 -0.0000
14 H 0.9540 1.0000 0.0460 0.9992 0.9992 0.0000
15 H 0.9455 1.0000 0.0545 1.0092 1.0092 -0.0000
16 H 0.9495 1.0000 0.0505 0.9923 0.9923 0.0000
17 H 0.9447 1.0000 0.0553 1.0148 1.0148 -0.0000
18 H 0.9280 1.0000 0.0720 1.0016 1.0016 -0.0000
19 H 0.9402 1.0000 0.0598 0.9863 0.9863 -0.0000
20 H 0.8432 1.0000 0.1568 1.0051 1.0051 0.0000
Mayer bond orders larger than 0.100000
B( 0-N , 1-C ) : 1.0258 B( 0-N , 3-C ) : 1.0036 B( 0-N , 13-C ) : 0.9504
B( 1-C , 2-N ) : 1.0551 B( 1-C , 10-O ) : 2.0747 B( 2-N , 5-C ) : 1.1128
B( 2-N , 20-H ) : 0.9025 B( 3-C , 4-C ) : 1.0207 B( 3-C , 11-O ) : 2.0908
B( 4-C , 5-C ) : 1.3281 B( 4-C , 6-N ) : 1.1356 B( 5-C , 8-N ) : 1.4299
B( 6-N , 7-C ) : 1.2241 B( 6-N , 12-C ) : 1.0188 B( 7-C , 8-N ) : 1.5189
B( 7-C , 14-H ) : 0.9677 B( 9-H , 12-C ) : 0.9614 B( 12-C , 18-H ) : 0.9479
B( 12-C , 19-H ) : 0.9539 B( 13-C , 15-H ) : 0.9616 B( 13-C , 16-H ) : 0.9750
B( 13-C , 17-H ) : 0.9557
-------
TIMINGS
-------
Total SCF time: 0 days 0 hours 0 min 23 sec
Total time .... 23.514 sec
Sum of individual times .... 22.219 sec ( 94.5%)
SCF preparation .... 0.069 sec ( 0.3%)
Fock matrix formation .... 21.896 sec ( 93.1%)
Startup .... 0.002 sec ( 0.0% of F)
Split-RI-J .... 8.834 sec ( 40.3% of F)
XC integration .... 14.234 sec ( 65.0% of F)
XC Preparation .... 0.000 sec ( 0.0% of XC)
Basis function eval. .... 5.377 sec ( 37.8% of XC)
Density eval. .... 3.286 sec ( 23.1% of XC)
XC-Functional eval. .... 0.919 sec ( 6.5% of XC)
XC-Potential eval. .... 4.185 sec ( 29.4% of XC)
Diagonalization .... 0.000 sec ( 0.0%)
Density matrix formation .... 0.021 sec ( 0.1%)
Total Energy calculation .... 0.004 sec ( 0.0%)
Population analysis .... 0.060 sec ( 0.3%)
Orbital Transformation .... 0.016 sec ( 0.1%)
Orbital Orthonormalization .... 0.000 sec ( 0.0%)
DIIS solution .... 0.081 sec ( 0.3%)
SOSCF solution .... 0.071 sec ( 0.3%)
Finished LeanSCF after 23.6 sec
Maximum memory used throughout the entire LEANSCF-calculation: 24.3 MB
-------------------------------------------------------------------------------
DFT DISPERSION CORRECTION
DFTD4 V3.4.0
-------------------------------------------------------------------------------
The PBE functional is recognized
Active option DFTDOPT ... 5
------------------------- ----------------
Dispersion correction -0.025045305
------------------------- ----------------
------------------------- --------------------
FINAL SINGLE POINT ENERGY -639.886485523863
------------------------- --------------------
------------------------------------------------------------------------------
ORCA SCF GRADIENT CALCULATION
------------------------------------------------------------------------------
Nuc. rep. gradient (SHARK) ... done ( 0.0 sec)
HCore & Overlap gradient (SHARK) ... done ( 0.4 sec)
Split-RIJ-J gradient (SHARK) ... done ( 2.5 sec)
XC gradient ... done ( 9.5 sec)
Dispersion correction ... done ( 0.0 sec)
-------------------
DISPERSION GRADIENT
-------------------
1 N : 0.000337500 0.000146484 -0.000047368
2 C : 0.000336356 -0.000245783 -0.000038628
3 N : 0.000155887 -0.000418624 -0.000074620
4 C : 0.000170454 0.000349766 -0.000001957
5 C : -0.000211581 -0.000012907 0.000013916
6 C : -0.000168736 -0.000317534 -0.000021118
7 N : -0.000378599 0.000030671 0.000048068
8 C : -0.000383024 -0.000155057 0.000034677
9 N : -0.000297513 -0.000376548 -0.000001057
10 H : -0.000080797 0.000071716 0.000010310
11 O : 0.000349435 -0.000282676 -0.000012487
12 O : 0.000127482 0.000507870 0.000016615
13 C : -0.000382989 0.000388484 0.000079207
14 C : 0.000414274 0.000258824 -0.000020611
15 H : -0.000099499 -0.000060466 0.000006985
16 H : 0.000090643 0.000033145 -0.000020110
17 H : 0.000101400 0.000055778 0.000030462
18 H : 0.000071287 0.000069902 -0.000014893
19 H : -0.000099697 0.000073876 0.000016139
20 H : -0.000091830 0.000083121 0.000051827
21 H : 0.000039546 -0.000200044 -0.000055357
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 ... 0.0015969826
RMS gradient ... 0.0002012009
MAX gradient ... 0.0005078705
------------------
CARTESIAN GRADIENT
------------------
1 N : 0.021259729 0.023998116 -0.007237977
2 C : -0.013057750 0.013529317 0.012887416
3 N : 0.016821778 -0.050318979 -0.014365735
4 C : -0.008589052 -0.001259352 0.005120962
5 C : 0.004521981 0.007681289 -0.001428165
6 C : 0.026230452 0.015364247 0.006969203
7 N : -0.001086968 0.039120638 0.003557162
8 C : -0.064807155 0.010548162 0.009467255
9 N : -0.004332538 -0.001720472 0.002360495
10 H : 0.018337123 0.011841033 0.002813382
11 O : 0.002112761 -0.001297798 0.001644026
12 O : 0.003711049 -0.013571156 -0.001944806
13 C : -0.027389151 -0.087942287 0.001428714
14 C : 0.011168278 0.008475910 0.003032485
15 H : 0.001507896 -0.005083562 -0.000699807
16 H : -0.000222113 0.006428751 0.001118787
17 H : -0.001936029 0.000164162 -0.006322698
18 H : 0.007412751 -0.002711455 -0.000325291
19 H : 0.010198653 0.025238854 -0.016925995
20 H : 0.002568380 0.009309670 0.006531347
21 H : -0.004430076 -0.007795089 -0.007680760
Difference to translation invariance:
: -0.0000000000 0.0000000000 -0.0000000000
Difference to rotation invariance:
: -0.0000365480 0.0000203938 0.0000532859
Norm of the Cartesian gradient ... 0.1503874802
RMS gradient ... 0.0189470416
MAX gradient ... 0.0879422866
-------
TIMINGS
-------
Total SCF gradient time .... 12.440 sec
Densities .... 0.001 sec ( 0.0%)
One electron gradient .... 0.413 sec ( 3.3%)
RI-J Coulomb gradient .... 2.546 sec ( 20.5%)
XC gradient .... 9.451 sec ( 76.0%)
Maximum memory used throughout the entire SCFGRAD-calculation: 35.6 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 .... 21
Number of internal coordinates .... 105
Current Energy .... -639.886485524 Eh
Current gradient norm .... 0.150387480 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 .... 0.954929461
Lowest eigenvalues of augmented Hessian:
-0.032186829 0.013546887 0.016806858 0.016812524 0.017313230
Length of the computed step .... 0.310842671
Warning: the length of the step is outside the trust region - taking restricted step instead
The input lambda is .... 0.012545
iter: 5 x= -0.021626 g= 5.682098 f(x)= 0.067909
iter: 10 x= -0.037851 g= 1.042879 f(x)= 0.000000
The output lambda is .... -0.037851 (11 iterations)
The final length of the internal step .... 0.300000000
Converting the step to Cartesian space:
Initial RMS(Int)= 0.0292770022
Transforming coordinates:
Iter 0: RMS(Cart)= 0.0571061801 RMS(Int)= 0.6133534834
done
Storing new coordinates .... done
.--------------------.
----------------------|Geometry convergence|-------------------------
Item value Tolerance Converged
---------------------------------------------------------------------
RMS gradient 0.0116363834 0.0001000000 NO
MAX gradient 0.0389571109 0.0003000000 NO
RMS step 0.0292770022 0.0020000000 NO
MAX step 0.1059191169 0.0040000000 NO
-------------------------------------------------------------------------
........................................................
Max(Bonds) 0.0560 Max(Angles) 3.19
Max(Dihed) 3.60 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 0.021130 -0.0223 1.4233
2. B(N 2,C 1) 1.4427 0.028044 -0.0297 1.4130
3. B(C 3,N 0) 1.4419 0.010396 -0.0108 1.4311
4. B(C 4,C 3) 1.4528 0.009555 -0.0096 1.4432
5. B(C 5,C 4) 1.4001 0.007364 -0.0059 1.3942
6. B(C 5,N 2) 1.4137 0.031254 -0.0302 1.3835
7. B(N 6,C 4) 1.4115 0.029157 -0.0273 1.3842
8. B(C 7,N 6) 1.3881 0.013037 -0.0116 1.3765
9. B(N 8,C 7) 1.3588 0.023295 -0.0190 1.3398
10. B(N 8,C 5) 1.3914 0.032007 -0.0287 1.3626
11. B(O 10,C 1) 1.2235 0.002520 -0.0012 1.2223
12. B(O 11,C 3) 1.2221 -0.013811 0.0068 1.2289
13. B(C 12,H 9) 1.0781 -0.018271 0.0233 1.1014
14. B(C 12,N 6) 1.3889 -0.038957 0.0344 1.4233
15. B(C 13,N 0) 1.4826 0.020435 -0.0248 1.4578
16. B(H 14,C 7) 1.0944 -0.000826 0.0011 1.0955
17. B(H 15,C 13) 1.0988 -0.003534 0.0048 1.1036
18. B(H 16,C 13) 1.0987 -0.006566 0.0090 1.1077
19. B(H 17,C 13) 1.0985 -0.003649 0.0050 1.1035
20. B(H 18,C 12) 1.1757 0.031850 -0.0560 1.1196
21. B(H 19,C 12) 1.1312 0.010078 -0.0154 1.1159
22. B(H 20,N 2) 1.0300 0.009368 -0.0113 1.0187
23. A(C 1,N 0,C 3) 121.86 -0.019190 2.84 124.70
24. A(C 3,N 0,C 13) 119.08 0.008815 -1.25 117.83
25. A(C 1,N 0,C 13) 117.56 0.010198 -1.38 116.18
26. A(N 0,C 1,N 2) 120.09 0.018632 -2.39 117.71
27. A(N 0,C 1,O 10) 120.06 -0.009227 1.23 121.30
28. A(N 2,C 1,O 10) 119.68 -0.009579 1.27 120.95
29. A(C 1,N 2,C 5) 115.46 -0.021205 3.01 118.47
30. A(C 5,N 2,H 20) 122.27 0.006213 -0.83 121.44
31. A(C 1,N 2,H 20) 122.27 0.014993 -2.18 120.09
32. A(C 4,C 3,O 11) 126.18 -0.003971 0.50 126.68
33. A(N 0,C 3,C 4) 113.86 0.015640 -1.92 111.94
34. A(N 0,C 3,O 11) 119.96 -0.011657 1.42 121.37
35. A(C 3,C 4,N 6) 131.28 0.002312 -0.36 130.92
36. A(C 3,C 4,C 5) 123.27 -0.003678 0.43 123.70
37. A(C 5,C 4,N 6) 105.45 0.001366 -0.07 105.38
38. A(N 2,C 5,C 4) 122.56 0.008967 -1.09 121.47
39. A(C 4,C 5,N 8) 109.57 -0.014881 1.89 111.46
40. A(N 2,C 5,N 8) 127.80 0.005861 -0.74 127.05
41. A(C 7,N 6,C 12) 123.29 -0.019461 2.46 125.74
42. A(C 4,N 6,C 12) 128.54 0.003335 -0.44 128.10
43. A(C 4,N 6,C 7) 108.13 0.016150 -2.03 106.11
44. A(N 6,C 7,N 8) 109.45 -0.025001 3.19 112.64
45. A(N 8,C 7,H 14) 124.09 0.007035 -0.77 123.33
46. A(N 6,C 7,H 14) 126.46 0.017966 -2.42 124.04
47. A(C 5,N 8,C 7) 107.40 0.022364 -2.98 104.42
48. A(N 6,C 12,H 18) 110.93 -0.001139 0.35 111.28
49. A(N 6,C 12,H 9) 117.07 0.016133 -2.75 114.32
50. A(H 18,C 12,H 19) 100.73 -0.007057 1.80 102.53
51. A(H 9,C 12,H 19) 107.70 -0.005938 0.47 108.17
52. A(N 6,C 12,H 19) 113.98 0.001832 -0.42 113.56
53. A(H 9,C 12,H 18) 104.82 -0.008054 1.37 106.20
54. A(H 16,C 13,H 17) 108.61 -0.002233 0.31 108.93
55. A(H 15,C 13,H 17) 108.02 -0.008276 1.48 109.50
56. A(N 0,C 13,H 17) 110.20 0.007974 -1.29 108.91
57. A(H 15,C 13,H 16) 108.51 -0.002010 0.30 108.81
58. A(N 0,C 13,H 16) 111.15 -0.000668 0.05 111.20
59. A(N 0,C 13,H 15) 110.27 0.004742 -0.77 109.50
60. D(O 10,C 1,N 0,C 3) -165.59 0.000012 -0.66 -166.25
61. D(N 2,C 1,N 0,C 3) 19.11 0.002928 -2.42 16.69
62. D(O 10,C 1,N 0,C 13) 0.32 0.000626 0.06 0.38
63. D(N 2,C 1,N 0,C 13) -174.99 0.003542 -1.70 -176.68
64. D(H 20,N 2,C 1,N 0) 160.49 -0.005015 3.60 164.09
65. D(H 20,N 2,C 1,O 10) -14.83 -0.002120 1.86 -12.98
66. D(C 5,N 2,C 1,O 10) 165.17 -0.001057 1.63 166.80
67. D(C 5,N 2,C 1,N 0) -19.51 -0.003952 3.38 -16.14
68. D(O 11,C 3,N 0,C 13) 5.85 0.000364 -0.52 5.33
69. D(O 11,C 3,N 0,C 1) 171.55 0.001094 0.20 171.75
70. D(C 4,C 3,N 0,C 1) -9.33 0.001828 0.32 -9.01
71. D(C 4,C 3,N 0,C 13) -175.03 0.001098 -0.41 -175.44
72. D(N 6,C 4,C 3,N 0) -178.57 -0.000186 -0.54 -179.11
73. D(C 5,C 4,C 3,O 11) -179.42 0.000904 0.01 -179.41
74. D(C 5,C 4,C 3,N 0) 1.52 0.000178 -0.12 1.40
75. D(N 6,C 4,C 3,O 11) 0.48 0.000540 -0.41 0.07
76. D(N 8,C 5,C 4,N 6) -0.30 -0.000788 0.46 0.16
77. D(N 2,C 5,C 4,N 6) 176.76 -0.001719 1.67 178.43
78. D(N 2,C 5,C 4,C 3) -3.32 -0.002001 1.34 -1.97
79. D(N 8,C 5,N 2,H 20) 8.53 0.000179 -1.19 7.34
80. D(N 8,C 5,N 2,C 1) -171.47 -0.000884 -0.96 -172.43
81. D(N 8,C 5,C 4,C 3) 179.62 -0.001069 0.13 179.75
82. D(C 4,C 5,N 2,H 20) -167.96 0.001893 -2.71 -170.68
83. D(C 4,C 5,N 2,C 1) 12.04 0.000830 -2.49 9.55
84. D(C 12,N 6,C 4,C 5) 178.19 0.000838 -0.64 177.56
85. D(C 12,N 6,C 4,C 3) -1.72 0.001158 -0.27 -2.00
86. D(C 7,N 6,C 4,C 5) 0.37 0.000521 -0.42 -0.04
87. D(C 7,N 6,C 4,C 3) -179.54 0.000841 -0.05 -179.60
88. D(H 14,C 7,N 6,C 4) 179.96 0.000170 -0.03 179.94
89. D(N 8,C 7,N 6,C 12) -178.28 -0.000708 0.48 -177.80
90. D(N 8,C 7,N 6,C 4) -0.32 0.000139 0.21 -0.11
91. D(H 14,C 7,N 6,C 12) 2.01 -0.000677 0.25 2.25
92. D(C 5,N 8,C 7,H 14) 179.85 -0.000642 0.31 180.16
93. D(C 5,N 8,C 7,N 6) 0.13 -0.000652 0.09 0.21
94. D(C 7,N 8,C 5,C 4) 0.12 0.000918 -0.35 -0.23
95. D(C 7,N 8,C 5,N 2) -176.75 0.001847 -1.64 -178.38
96. D(H 19,C 12,N 6,C 4) -69.26 0.006197 -1.64 -70.91
97. D(H 18,C 12,N 6,C 7) -138.90 -0.001106 0.23 -138.67
98. D(H 18,C 12,N 6,C 4) 43.58 -0.002249 0.57 44.15
99. D(H 9,C 12,N 6,C 7) -18.69 -0.000924 0.32 -18.37
100. D(H 9,C 12,N 6,C 4) 163.79 -0.002068 0.66 164.45
101. D(H 17,C 13,N 0,C 1) 159.05 -0.000483 0.05 159.10
102. D(H 16,C 13,N 0,C 3) 85.82 -0.001925 0.91 86.73
103. D(H 16,C 13,N 0,C 1) -80.49 0.001579 -0.39 -80.88
104. D(H 15,C 13,N 0,C 3) -153.80 -0.001734 0.81 -152.99
105. D(H 15,C 13,N 0,C 1) 39.89 0.001769 -0.49 39.40
----------------------------------------------------------------------------
Geometry step timings:
Preparation and reading OPT file: 0.000 s ( 0.080 %)
Internal coordinates : 0.000 s ( 0.104 %)
B/P matrices and projection : 0.001 s ( 3.568 %)
Hessian update/contruction : 0.000 s ( 1.359 %)
Making the step : 0.030 s (91.852 %)
Converting the step to Cartesian: 0.000 s ( 0.390 %)
Storing new data : 0.000 s ( 0.184 %)
Checking convergence : 0.000 s ( 0.160 %)
Final printing : 0.001 s ( 2.301 %)
Total time : 0.033 s
Time for energy+gradient : 39.276 s
Time for complete geometry iter : 39.373 s
*************************************************************
* GEOMETRY OPTIMIZATION CYCLE 2 *
*************************************************************
---------------------------------
CARTESIAN COORDINATES (ANGSTROEM)
---------------------------------
N 1.546948 0.684001 -0.223586
C 1.699406 -0.731205 -0.221628
N 0.529616 -1.517511 -0.321294
C 0.315847 1.371078 0.022191
C -0.806656 0.465286 0.070150
C -0.691976 -0.916385 -0.075799
N -2.156339 0.702995 0.264629
C -2.770480 -0.528369 0.225205
N -1.905136 -1.529906 0.017058
H -3.893896 1.927379 0.367663
O 2.805328 -1.250716 -0.190919
O 0.279920 2.592391 0.153889
C -2.802289 1.946665 0.513104
C 2.778460 1.463581 -0.195900
H -3.848331 -0.680247 0.349011
H 3.533886 0.981991 -0.840422
H 3.182145 1.538269 0.832909
H 2.567127 2.479206 -0.572021
H -2.411348 2.749590 -0.162236
H -2.594456 2.361635 1.527872
H 0.596750 -2.504113 -0.566084
----------------------------
CARTESIAN COORDINATES (A.U.)
----------------------------
NO LB ZA FRAG MASS X Y Z
0 N 7.0000 0 14.007 2.923307 1.292575 -0.422515
1 C 6.0000 0 12.011 3.211412 -1.381777 -0.418817
2 N 7.0000 0 14.007 1.000830 -2.867680 -0.607157
3 C 6.0000 0 12.011 0.596864 2.590963 0.041934
4 C 6.0000 0 12.011 -1.524359 0.879263 0.132564
5 C 6.0000 0 12.011 -1.307646 -1.731717 -0.143239
6 N 7.0000 0 14.007 -4.074890 1.328469 0.500076
7 C 6.0000 0 12.011 -5.235449 -0.998472 0.425576
8 N 7.0000 0 14.007 -3.600185 -2.891104 0.032234
9 H 1.0000 0 1.008 -7.358397 3.642218 0.694783
10 O 8.0000 0 15.999 5.301302 -2.363511 -0.360785
11 O 8.0000 0 15.999 0.528972 4.898909 0.290807
12 C 6.0000 0 12.011 -5.295558 3.678664 0.969625
13 C 6.0000 0 12.011 5.250529 2.765768 -0.370198
14 H 1.0000 0 1.008 -7.272292 -1.285481 0.659535
15 H 1.0000 0 1.008 6.678077 1.855694 -1.588167
16 H 1.0000 0 1.008 6.013382 2.906907 1.573970
17 H 1.0000 0 1.008 4.851168 4.685021 -1.080963
18 H 1.0000 0 1.008 -4.556788 5.195972 -0.306582
19 H 1.0000 0 1.008 -4.902811 4.462843 2.887260
20 H 1.0000 0 1.008 1.127695 -4.732087 -1.069743
--------------------------------
INTERNAL COORDINATES (ANGSTROEM)
--------------------------------
N 0 0 0 0.000000000000 0.00000000 0.00000000
C 1 0 0 1.423396192273 0.00000000 0.00000000
N 2 1 0 1.413017392467 117.67800231 0.00000000
C 1 2 3 1.431115030972 124.69724727 16.72246947
C 4 1 2 1.443181480861 111.92984944 351.03148287
C 3 2 1 1.383440856049 118.47026799 343.85652595
N 5 4 1 1.384186335544 130.94186651 180.84750606
C 7 5 4 1.376583016458 106.10356176 180.43641614
N 8 7 5 1.339859649132 112.64087174 359.89151114
H 7 5 4 2.128106224180 154.38707996 15.05050398
O 2 1 3 1.222251321814 121.30194939 177.02731797
O 4 1 2 1.228918055986 121.37793663 171.76067523
C 10 7 5 1.101422455676 37.55798948 330.78378995
C 1 2 3 1.457784222150 116.17941040 183.35844208
H 8 7 5 1.095517318252 124.03611403 179.92972716
H 14 1 2 1.103632783388 109.49950951 39.40578682
H 14 1 2 1.107694944183 111.19642885 279.13181467
H 14 1 2 1.103459394454 108.90124317 159.10124581
H 13 10 7 1.119645571022 106.19830003 123.07374334
H 13 10 7 1.115862481338 108.13093316 232.50577204
H 3 2 1 1.018730887823 120.08703888 164.05022935
---------------------------
INTERNAL COORDINATES (A.U.)
---------------------------
N 0 0 0 0.000000000000 0.00000000 0.00000000
C 1 0 0 2.689828983463 0.00000000 0.00000000
N 2 1 0 2.670215894230 117.67800231 0.00000000
C 1 2 3 2.704415474675 124.69724727 16.72246947
C 4 1 2 2.727217760375 111.92984944 351.03148287
C 3 2 1 2.614324340411 118.47026799 343.85652595
N 5 4 1 2.615733092493 130.94186651 180.84750606
C 7 5 4 2.601364901713 106.10356176 180.43641614
N 8 7 5 2.531967794751 112.64087174 359.89151114
H 7 5 4 4.021537947593 154.38707996 15.05050398
O 2 1 3 2.309720265053 121.30194939 177.02731797
O 4 1 2 2.322318566844 121.37793663 171.76067523
C 10 7 5 2.081386798978 37.55798948 330.78378995
C 1 2 3 2.754812942215 116.17941040 183.35844208
H 8 7 5 2.070227706465 124.03611403 179.92972716
H 14 1 2 2.085563713020 109.49950951 39.40578682
H 14 1 2 2.093240084435 111.19642885 279.13181467
H 14 1 2 2.085236055421 108.90124317 159.10124581
H 13 10 7 2.115823496289 106.19830003 123.07374334
H 13 10 7 2.108674492847 108.13093316 232.50577204
H 3 2 1 1.925122382151 120.08703888 164.05022935
------------------------------------------------------------------------------
___
/ \ - 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 ... 21
Number of basis functions ... 222
Number of shells ... 102
Maximum angular momentum ... 2
Integral batch strategy ... SHARK/LIBINT Hybrid
RI-J (if used) integral strategy ... SPLIT-RIJ (Revised 2003 algorithm where possible)
Printlevel ... 1
Contraction scheme used ... SEGMENTED contraction
Prescreening option ... SCHWARTZ
Thresh ... 2.500e-11
Tcut ... 2.500e-12
Tpresel ... 2.500e-12
Coulomb Range Separation ... NOT USED
Exchange Range Separation ... NOT USED
Multipole approximations ... NOT USED
Finite Nucleus Model ... NOT USED
CABS basis ... NOT available
Auxiliary Coulomb fitting basis ... AVAILABLE
# of basis functions in Aux-J ... 725
# of shells in Aux-J ... 235
Maximum angular momentum in Aux-J ... 4
Auxiliary J/K fitting basis ... NOT available
Auxiliary Correlation fitting basis ... NOT available
Auxiliary 'external' fitting basis ... NOT available
Checking pre-screening integrals ... done ( 0.0 sec) Dimension = 102
=> SHARK Basis and OBASIS are compatible. Storing Pre-screening
Shell pair information
Shell pair cut-off parameter TPreSel ... 2.5e-12
Total number of shell pairs ... 5253
Shell pairs after pre-screening ... 4571
Total number of primitive shell pairs ... 19499
Primitive shell pairs kept ... 11752
la=0 lb=0: 1340 shell pairs
la=1 lb=0: 1646 shell pairs
la=1 lb=1: 531 shell pairs
la=2 lb=0: 593 shell pairs
la=2 lb=1: 383 shell pairs
la=2 lb=2: 78 shell pairs
Checking whether 4 symmetric matrices of dimension 222 fit in memory
:Max Core in MB = 4096.00
MB in use = 9.62
MB left = 4086.38
MB needed = 0.76
Data fit in memory = YES
Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.0 sec)
Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 805.325830394025 Eh
Diagonalization of the overlap matrix:
Smallest eigenvalue ... 6.156e-04
Time for diagonalization ... 0.005 sec
Threshold for overlap eigenvalues ... 1.000e-07
Number of eigenvalues below threshold ... 0
Time for construction of square roots ... 0.002 sec
Total time needed ... 0.007 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 ... 103893
Total number of batches ... 1634
Average number of points per batch ... 63
Average number of grid points per atom ... 4947
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: 44.0 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: 15.9 MB
----------------------------------------D-I-I-S--------------------------------------------
Iteration Energy (Eh) Delta-E RMSDP MaxDP DIISErr Damp Time(sec)
-------------------------------------------------------------------------------------------
*** Starting incremental Fock matrix formation ***
1 -639.8773522678091012 0.00e+00 3.44e-04 6.57e-03 1.21e-02 0.700 1.9
2 -639.8787738946405170 -1.42e-03 2.95e-04 6.01e-03 8.96e-03 0.700 1.5
***Turning on AO-DIIS***
3 -639.8797981418722429 -1.02e-03 2.17e-04 4.45e-03 6.39e-03 0.700 1.4
4 -639.8805035957011569 -7.05e-04 5.27e-04 1.17e-02 4.54e-03 0.000 1.6
*** Initializing SOSCF ***
---------------------------------------S-O-S-C-F--------------------------------------
Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec)
--------------------------------------------------------------------------------------
5 -639.8821508648311465 -1.65e-03 3.94e-05 1.16e-03 1.02e-03 1.8
*** Restarting incremental Fock matrix formation ***
6 -639.8821528383068653 -1.97e-06 6.59e-05 2.49e-03 2.99e-04 2.2
7 -639.8821344946932186 1.83e-05 5.06e-05 1.92e-03 9.19e-04 1.7
8 -639.8821554310982265 -2.09e-05 2.51e-05 7.50e-04 1.13e-04 1.6
9 -639.8821536091370490 1.82e-06 1.76e-05 5.75e-04 2.77e-04 1.6
10 -639.8821559246259767 -2.32e-06 8.99e-06 2.81e-04 4.54e-05 1.5
11 -639.8821556532968771 2.71e-07 6.33e-06 1.94e-04 9.72e-05 1.3
12 -639.8821559751954737 -3.22e-07 2.81e-06 8.23e-05 1.26e-05 1.3
13 -639.8821559485079433 2.67e-08 1.89e-06 6.24e-05 2.92e-05 1.4
14 -639.8821559821067240 -3.36e-08 8.32e-07 2.21e-05 3.72e-06 1.4
15 -639.8821559818388778 2.68e-10 5.54e-07 1.58e-05 6.69e-06 1.4
**** Energy Check signals convergence ****
*****************************************************
* SUCCESS *
* SCF CONVERGED AFTER 15 CYCLES *
*****************************************************
**** ENERGY FILE WAS UPDATED (orca.en.tmp) ****
----------------
TOTAL SCF ENERGY
----------------
Total Energy : -639.88215598466923 Eh -17412.07868 eV
Components:
Nuclear Repulsion : 805.32583039402516 Eh 21914.02993 eV
Electronic Energy : -1445.20798637869439 Eh -39326.10861 eV
One Electron Energy: -2468.67679207945093 Eh -67176.11068 eV
Two Electron Energy: 1023.46880570075655 Eh 27850.00207 eV
Virial components:
Potential Energy : -1273.65504853945822 Eh -34657.91585 eV
Kinetic Energy : 633.77289255478900 Eh 17245.83717 eV
Virial Ratio : 2.00963951519803
DFT components:
N(Alpha) : 47.000015539160 electrons
N(Beta) : 47.000015539160 electrons
N(Total) : 94.000031078321 electrons
E(X) : -81.770219502429 Eh
E(C) : -3.207461131065 Eh
E(XC) : -84.977680633494 Eh
---------------
SCF CONVERGENCE
---------------
Last Energy change ... -2.6785e-10 Tolerance : 1.0000e-08
Last MAX-Density change ... 1.5834e-05 Tolerance : 1.0000e-07
Last RMS-Density change ... 5.5403e-07 Tolerance : 5.0000e-09
Last DIIS Error ... 1.0228e-03 Tolerance : 5.0000e-07
Last Orbital Gradient ... 6.6857e-06 Tolerance : 1.0000e-05
Last Orbital Rotation ... 8.1932e-06 Tolerance : 1.0000e-05
Total SCF time: 0 days 0 hours 0 min 25 sec
Finished LeanSCF after 25.1 sec
Maximum memory used throughout the entire LEANSCF-calculation: 24.5 MB
-------------------------------------------------------------------------------
DFT DISPERSION CORRECTION
DFTD4 V3.4.0
-------------------------------------------------------------------------------
------------------------- ----------------
Dispersion correction -0.025345841
------------------------- ----------------
------------------------- --------------------
FINAL SINGLE POINT ENERGY -639.907501825734
------------------------- --------------------
------------------------------------------------------------------------------
ORCA SCF GRADIENT CALCULATION
------------------------------------------------------------------------------
Nuc. rep. gradient (SHARK) ... done ( 0.0 sec)
HCore & Overlap gradient (SHARK) ... done ( 0.4 sec)
Split-RIJ-J gradient (SHARK) ... done ( 2.3 sec)
XC gradient ... done ( 9.1 sec)
Dispersion correction ... done ( 0.0 sec)
-------------------
DISPERSION GRADIENT
-------------------
1 N : 0.000337670 0.000135890 -0.000047500
2 C : 0.000339053 -0.000239679 -0.000040079
3 N : 0.000148884 -0.000404432 -0.000066392
4 C : 0.000171227 0.000350386 -0.000003349
5 C : -0.000299175 -0.000072569 0.000016483
6 C : -0.000390617 -0.000231422 0.000014436
7 N : -0.000357318 0.000001435 0.000040151
8 C : -0.000114667 -0.000157677 -0.000003136
9 N : -0.000296134 -0.000384275 -0.000006363
10 H : -0.000079665 0.000073500 0.000011592
11 O : 0.000354941 -0.000279160 -0.000017396
12 O : 0.000131065 0.000516466 0.000015465
13 C : -0.000400801 0.000367843 0.000095077
14 C : 0.000420890 0.000258296 -0.000019692
15 H : -0.000092956 -0.000061499 0.000005394
16 H : 0.000091842 0.000030252 -0.000019746
17 H : 0.000102451 0.000055015 0.000030657
18 H : 0.000070464 0.000072007 -0.000014045
19 H : -0.000089027 0.000095340 0.000000170
20 H : -0.000091506 0.000086863 0.000059184
21 H : 0.000043378 -0.000212579 -0.000050911
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 ... 0.0015930140
RMS gradient ... 0.0002007009
MAX gradient ... 0.0005164657
------------------
CARTESIAN GRADIENT
------------------
1 N : 0.012470616 0.011329790 -0.007075523
2 C : -0.005870063 0.009888681 0.007195098
3 N : 0.004870079 -0.027825358 -0.006420233
4 C : -0.003424723 -0.002049583 0.003621898
5 C : -0.006029966 -0.000422849 -0.001099161
6 C : 0.006071770 0.008134450 0.006153750
7 N : 0.011358633 0.018357200 -0.000158457
8 C : -0.016581885 0.003685124 0.002359170
9 N : 0.000177434 -0.001026811 0.001143207
10 H : 0.002260930 0.009093493 0.000339739
11 O : -0.002128868 0.000618007 0.002487348
12 O : 0.001146068 -0.003891811 -0.000455069
13 C : -0.004427937 -0.039132584 -0.001395901
14 C : -0.000735945 -0.000944676 0.002719861
15 H : 0.001781139 -0.004125925 -0.000566056
16 H : 0.000180265 0.002258966 -0.001036598
17 H : -0.001046680 -0.000093292 -0.000844657
18 H : 0.002912514 -0.000487307 -0.001525827
19 H : 0.000191572 0.008035258 -0.000808061
20 H : 0.000460219 0.006826587 0.000047001
21 H : -0.003635170 0.001772644 -0.004681528
Difference to translation invariance:
: -0.0000000000 -0.0000000000 0.0000000000
Difference to rotation invariance:
: -0.0000695786 -0.0000178638 -0.0000973522
Norm of the Cartesian gradient ... 0.0647668190
RMS gradient ... 0.0081598522
MAX gradient ... 0.0391325840
-------
TIMINGS
-------
Total SCF gradient time .... 11.832 sec
Densities .... 0.001 sec ( 0.0%)
One electron gradient .... 0.416 sec ( 3.5%)
RI-J Coulomb gradient .... 2.315 sec ( 19.6%)
XC gradient .... 9.070 sec ( 76.7%)
Maximum memory used throughout the entire SCFGRAD-calculation: 35.6 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 .... 21
Number of internal coordinates .... 105
Current Energy .... -639.907501826 Eh
Current gradient norm .... 0.064766819 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 .... 0.944570215
Lowest eigenvalues of augmented Hessian:
-0.008546981 0.013555558 0.016811284 0.016894060 0.017354050
Length of the computed step .... 0.347575506
Warning: the length of the step is outside the trust region - taking restricted step instead
The input lambda is .... 0.012542
iter: 5 x= -0.008228 g= 16.711459 f(x)= 0.103630
iter: 10 x= -0.014012 g= 4.297409 f(x)= 0.000000
The output lambda is .... -0.014012 (11 iterations)
The final length of the internal step .... 0.300000000
Converting the step to Cartesian space:
Initial RMS(Int)= 0.0292770022
Transforming coordinates:
Iter 0: RMS(Cart)= 0.0409471548 RMS(Int)= 0.8634447712
Iter 5: RMS(Cart)= 0.0000000102 RMS(Int)= 0.0000000107
done
Storing new coordinates .... done
The predicted energy change is .... -0.004619766
Previously predicted energy change .... -0.017532803
Actually observed energy change .... -0.021016302
Ratio of predicted to observed change .... 1.198684635
New trust radius .... 0.450000000
.--------------------.
----------------------|Geometry convergence|-------------------------
Item value Tolerance Converged
---------------------------------------------------------------------
Energy change -0.0210163019 0.0000050000 NO
RMS gradient 0.0039289306 0.0001000000 NO
MAX gradient 0.0128936077 0.0003000000 NO
RMS step 0.0292770022 0.0020000000 NO
MAX step 0.1061606533 0.0040000000 NO
-------------------------------------------------------------------------
........................................................
Max(Bonds) 0.0189 Max(Angles) 3.04
Max(Dihed) 6.08 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) 1.4234 0.005065 -0.0090 1.4144
2. B(N 2,C 1) 1.4130 0.010507 -0.0178 1.3952
3. B(C 3,N 0) 1.4311 0.001693 -0.0034 1.4277
4. B(C 4,C 3) 1.4432 0.001898 -0.0038 1.4394
5. B(C 5,C 4) 1.3941 0.001693 -0.0024 1.3917
6. B(C 5,N 2) 1.3834 0.007246 -0.0120 1.3714
7. B(N 6,C 4) 1.3842 0.000464 -0.0022 1.3820
8. B(C 7,N 6) 1.3766 0.005555 -0.0082 1.3684
9. B(N 8,C 7) 1.3399 0.003717 -0.0059 1.3339
10. B(N 8,C 5) 1.3626 0.004272 -0.0074 1.3552
11. B(O 10,C 1) 1.2223 -0.002126 0.0014 1.2237
12. B(O 11,C 3) 1.2289 -0.003950 0.0033 1.2323
13. B(C 12,H 9) 1.1014 -0.002445 0.0059 1.1073
14. B(C 12,N 6) 1.4233 -0.012894 0.0189 1.4422
15. B(C 13,N 0) 1.4578 0.001487 -0.0040 1.4538
16. B(H 14,C 7) 1.0955 -0.001245 0.0026 1.0981
17. B(H 15,C 13) 1.1036 -0.000258 0.0008 1.1044
18. B(H 16,C 13) 1.1077 -0.001172 0.0028 1.1105
19. B(H 17,C 13) 1.1035 -0.000485 0.0012 1.1047
20. B(H 18,C 12) 1.1196 0.006315 -0.0189 1.1007
21. B(H 19,C 12) 1.1159 0.002668 -0.0068 1.1091
22. B(H 20,N 2) 1.0187 -0.000831 0.0009 1.0196
23. A(C 1,N 0,C 3) 124.70 -0.008082 2.16 126.86
24. A(C 3,N 0,C 13) 117.82 0.004632 -0.95 116.87
25. A(C 1,N 0,C 13) 116.18 0.003173 -0.60 115.58
26. A(N 0,C 1,N 2) 117.68 0.009970 -1.87 115.81
27. A(N 0,C 1,O 10) 121.30 -0.004772 0.94 122.24
28. A(N 2,C 1,O 10) 120.95 -0.005258 1.02 121.97
29. A(C 1,N 2,C 5) 118.47 -0.011526 2.81 121.28
30. A(C 5,N 2,H 20) 121.44 0.002689 -0.66 120.78
31. A(C 1,N 2,H 20) 120.09 0.008839 -2.15 117.94
32. A(C 4,C 3,O 11) 126.69 -0.000994 0.19 126.88
33. A(N 0,C 3,C 4) 111.93 0.004390 -0.87 111.06
34. A(N 0,C 3,O 11) 121.38 -0.003391 0.67 122.05
35. A(C 3,C 4,N 6) 130.94 -0.001441 0.19 131.13
36. A(C 3,C 4,C 5) 123.68 -0.000028 0.04 123.72
37. A(C 5,C 4,N 6) 105.37 0.001468 -0.23 105.15
38. A(N 2,C 5,C 4) 121.46 0.004634 -0.80 120.66
39. A(C 4,C 5,N 8) 111.46 -0.002856 0.66 112.12
40. A(N 2,C 5,N 8) 127.06 -0.001804 0.22 127.28
41. A(C 7,N 6,C 12) 125.74 -0.007105 1.48 127.22
42. A(C 4,N 6,C 12) 128.11 0.004470 -0.88 127.23
43. A(C 4,N 6,C 7) 106.10 0.002658 -0.61 105.49
44. A(N 6,C 7,N 8) 112.64 -0.005412 1.17 113.81
45. A(N 8,C 7,H 14) 123.32 -0.001803 0.47 123.79
46. A(N 6,C 7,H 14) 124.04 0.007215 -1.63 122.40
47. A(C 5,N 8,C 7) 104.42 0.004143 -0.98 103.44
48. A(N 6,C 12,H 18) 111.28 0.001972 -0.26 111.02
49. A(N 6,C 12,H 9) 114.30 0.011266 -3.04 111.26
50. A(H 18,C 12,H 19) 102.52 -0.007746 2.79 105.31
51. A(H 9,C 12,H 19) 108.13 -0.004904 0.66 108.79
52. A(N 6,C 12,H 19) 113.53 0.003902 -1.10 112.43
53. A(H 9,C 12,H 18) 106.20 -0.007298 1.99 108.19
54. A(H 16,C 13,H 17) 108.92 0.000177 -0.14 108.78
55. A(H 15,C 13,H 17) 109.49 -0.004040 1.30 110.80
56. A(N 0,C 13,H 17) 108.90 0.003222 -0.80 108.10
57. A(H 15,C 13,H 16) 108.81 0.000224 -0.15 108.66
58. A(N 0,C 13,H 16) 111.20 -0.000979 0.14 111.34
59. A(N 0,C 13,H 15) 109.50 0.001297 -0.31 109.19
60. D(O 10,C 1,N 0,C 3) -166.25 0.001060 -2.99 -169.24
61. D(N 2,C 1,N 0,C 3) 16.72 0.002529 -4.42 12.30
62. D(O 10,C 1,N 0,C 13) 0.39 0.000413 -0.31 0.07
63. D(N 2,C 1,N 0,C 13) -176.64 0.001883 -1.74 -178.38
64. D(H 20,N 2,C 1,N 0) 164.05 -0.003639 6.08 170.13
65. D(H 20,N 2,C 1,O 10) -12.99 -0.002188 4.66 -8.33
66. D(C 5,N 2,C 1,O 10) 166.82 -0.001621 4.11 170.93
67. D(C 5,N 2,C 1,N 0) -16.14 -0.003072 5.53 -10.61
68. D(O 11,C 3,N 0,C 13) 5.32 0.000789 -1.44 3.89
69. D(O 11,C 3,N 0,C 1) 171.76 -0.000080 1.34 173.10
70. D(C 4,C 3,N 0,C 1) -8.97 0.000352 1.15 -7.82
71. D(C 4,C 3,N 0,C 13) -175.40 0.001222 -1.63 -177.03
72. D(N 6,C 4,C 3,N 0) -179.15 -0.000095 -0.25 -179.40
73. D(C 5,C 4,C 3,O 11) -179.39 0.000536 -0.18 -179.57
74. D(C 5,C 4,C 3,N 0) 1.38 0.000094 0.02 1.40
75. D(N 6,C 4,C 3,O 11) 0.07 0.000347 -0.45 -0.38
76. D(N 8,C 5,C 4,N 6) 0.15 -0.000165 0.09 0.24
77. D(N 2,C 5,C 4,N 6) 178.43 -0.001091 1.74 180.17
78. D(N 2,C 5,C 4,C 3) -1.99 -0.001251 1.54 -0.46
79. D(N 8,C 5,N 2,H 20) 7.30 0.000883 -2.47 4.84
80. D(N 8,C 5,N 2,C 1) -172.50 0.000296 -1.92 -174.42
81. D(N 8,C 5,C 4,C 3) 179.73 -0.000326 -0.12 179.61
82. D(C 4,C 5,N 2,H 20) -170.69 0.001954 -4.43 -175.12
83. D(C 4,C 5,N 2,C 1) 9.50 0.001367 -3.88 5.62
84. D(C 12,N 6,C 4,C 5) 177.57 0.000400 -0.38 177.20
85. D(C 12,N 6,C 4,C 3) -1.96 0.000567 -0.15 -2.11
86. D(C 7,N 6,C 4,C 5) -0.02 -0.000009 -0.10 -0.13
87. D(C 7,N 6,C 4,C 3) -179.56 0.000157 0.13 -179.43
88. D(H 14,C 7,N 6,C 4) 179.93 0.000188 -0.01 179.92
89. D(N 8,C 7,N 6,C 12) -177.78 -0.000562 0.41 -177.37
90. D(N 8,C 7,N 6,C 4) -0.11 0.000186 0.08 -0.02
91. D(H 14,C 7,N 6,C 12) 2.26 -0.000560 0.32 2.57
92. D(C 5,N 8,C 7,H 14) -179.84 -0.000273 0.06 -179.79
93. D(C 5,N 8,C 7,N 6) 0.19 -0.000275 -0.03 0.16
94. D(C 7,N 8,C 5,C 4) -0.21 0.000261 -0.03 -0.24
95. D(C 7,N 8,C 5,N 2) -178.37 0.001116 -1.76 -180.13
96. D(H 19,C 12,N 6,C 4) -70.88 0.004486 -2.06 -72.94
97. D(H 18,C 12,N 6,C 7) -138.68 -0.000730 0.23 -138.45
98. D(H 18,C 12,N 6,C 4) 44.16 -0.001507 0.60 44.76
99. D(H 9,C 12,N 6,C 7) -18.40 -0.000756 0.45 -17.95
100. D(H 9,C 12,N 6,C 4) 164.45 -0.001533 0.82 165.27
101. D(H 17,C 13,N 0,C 1) 159.10 -0.000836 -0.03 159.07
102. D(H 16,C 13,N 0,C 3) 86.72 -0.001511 2.39 89.12
103. D(H 16,C 13,N 0,C 1) -80.87 0.000857 -0.65 -81.52
104. D(H 15,C 13,N 0,C 3) -153.00 -0.001003 2.09 -150.91
105. D(H 15,C 13,N 0,C 1) 39.41 0.001364 -0.95 38.45
----------------------------------------------------------------------------
Geometry step timings:
Preparation and reading OPT file: 0.000 s ( 0.677 %)
Internal coordinates : 0.000 s ( 0.825 %)
B/P matrices and projection : 0.001 s (26.755 %)
Hessian update/contruction : 0.000 s ( 8.820 %)
Making the step : 0.002 s (41.561 %)
Converting the step to Cartesian: 0.000 s ( 3.025 %)
Storing new data : 0.000 s ( 1.227 %)
Checking convergence : 0.000 s ( 1.396 %)
Final printing : 0.001 s (15.694 %)
Total time : 0.005 s
Time for energy+gradient : 38.639 s
Time for complete geometry iter : 38.672 s
*************************************************************
* GEOMETRY OPTIMIZATION CYCLE 3 *
*************************************************************
---------------------------------
CARTESIAN COORDINATES (ANGSTROEM)
---------------------------------
N 1.534158 0.667492 -0.205355
C 1.706785 -0.735967 -0.239302
N 0.532795 -1.488040 -0.286874
C 0.315967 1.373832 0.030803
C -0.805694 0.472260 0.065677
C -0.692321 -0.906701 -0.082935
N -2.154820 0.705461 0.253491
C -2.748958 -0.526326 0.203382
N -1.893302 -1.529212 -0.001038
H -3.888455 1.906218 0.358777
O 2.813219 -1.258308 -0.257537
O 0.285167 2.598523 0.163592
C -2.793764 1.972376 0.511657
C 2.758947 1.450591 -0.196691
H -3.831936 -0.662506 0.323464
H 3.499166 0.973678 -0.863264
H 3.190163 1.515175 0.824667
H 2.516754 2.470273 -0.545897
H -2.400701 2.755506 -0.154564
H -2.601221 2.339439 1.540351
H 0.612577 -2.488147 -0.468614
----------------------------
CARTESIAN COORDINATES (A.U.)
----------------------------
NO LB ZA FRAG MASS X Y Z
0 N 7.0000 0 14.007 2.899139 1.261376 -0.388065
1 C 6.0000 0 12.011 3.225357 -1.390776 -0.452216
2 N 7.0000 0 14.007 1.006837 -2.811989 -0.542112
3 C 6.0000 0 12.011 0.597092 2.596167 0.058210
4 C 6.0000 0 12.011 -1.522541 0.892443 0.124112
5 C 6.0000 0 12.011 -1.308297 -1.713417 -0.156725
6 N 7.0000 0 14.007 -4.072020 1.333127 0.479028
7 C 6.0000 0 12.011 -5.194778 -0.994612 0.384336
8 N 7.0000 0 14.007 -3.577821 -2.889793 -0.001961
9 H 1.0000 0 1.008 -7.348115 3.602229 0.677991
10 O 8.0000 0 15.999 5.316213 -2.377858 -0.486674
11 O 8.0000 0 15.999 0.538888 4.910498 0.309145
12 C 6.0000 0 12.011 -5.279449 3.727250 0.966892
13 C 6.0000 0 12.011 5.213654 2.741219 -0.371692
14 H 1.0000 0 1.008 -7.241309 -1.251955 0.611259
15 H 1.0000 0 1.008 6.612465 1.839985 -1.631333
16 H 1.0000 0 1.008 6.028535 2.863267 1.558395
17 H 1.0000 0 1.008 4.755976 4.668140 -1.031595
18 H 1.0000 0 1.008 -4.536667 5.207151 -0.292084
19 H 1.0000 0 1.008 -4.915596 4.420899 2.910841
20 H 1.0000 0 1.008 1.157602 -4.701917 -0.885551
--------------------------------
INTERNAL COORDINATES (ANGSTROEM)
--------------------------------
N 0 0 0 0.000000000000 0.00000000 0.00000000
C 1 0 0 1.414442570363 0.00000000 0.00000000
N 2 1 0 1.395037842238 115.66004375 0.00000000
C 1 2 3 1.427822365039 126.79495417 12.38141983
C 4 1 2 1.439504018863 111.03710852 352.35766315
C 3 2 1 1.371297100114 121.21299903 349.36207793
N 5 4 1 1.381954736891 131.16998662 180.49591965
C 7 5 4 1.368506233602 105.48422571 180.63956547
N 8 7 5 1.334060311400 113.81601342 0.00000000
H 7 5 4 2.111490532384 154.72690287 14.96128803
O 2 1 3 1.223669943940 122.29377601 178.35150679
O 4 1 2 1.232254150352 122.06023348 173.17705412
C 10 7 5 1.107293333686 39.57043629 331.59696026
C 1 2 3 1.453763174844 115.58229811 181.78737057
H 8 7 5 1.098091275401 122.39793027 179.90812261
H 14 1 2 1.104395506342 109.17585141 38.51294765
H 14 1 2 1.110536285375 111.34270609 278.54070662
H 14 1 2 1.104696679046 108.09682188 159.09573914
H 13 10 7 1.100745957489 108.17782974 122.10881557
H 13 10 7 1.109061554717 108.63079612 235.92791674
H 3 2 1 1.019611683748 117.97087986 169.99511180
---------------------------
INTERNAL COORDINATES (A.U.)
---------------------------
N 0 0 0 0.000000000000 0.00000000 0.00000000
C 1 0 0 2.672909090145 0.00000000 0.00000000
N 2 1 0 2.636239468286 115.66004375 0.00000000
C 1 2 3 2.698193237811 126.79495417 12.38141983
C 4 1 2 2.720268364329 111.03710852 352.35766315
C 3 2 1 2.591375967457 121.21299903 349.36207793
N 5 4 1 2.611515982200 131.16998662 180.49591965
C 7 5 4 2.586101994073 105.48422571 180.63956547
N 8 7 5 2.521008634680 113.81601342 0.00000000
H 7 5 4 3.990138840573 154.72690287 14.96128803
O 2 1 3 2.312401072358 122.29377601 178.35150679
O 4 1 2 2.328622871552 122.06023348 173.17705412
C 10 7 5 2.092481150584 39.57043629 331.59696026
C 1 2 3 2.747214264036 115.58229811 181.78737057
H 8 7 5 2.075091780555 122.39793027 179.90812261
H 14 1 2 2.087005050519 109.17585141 38.51294765
H 14 1 2 2.098609441140 111.34270609 278.54070662
H 14 1 2 2.087574184450 108.09682188 159.09573914
H 13 10 7 2.080108402676 108.17782974 122.10881557
H 13 10 7 2.095822604077 108.63079612 235.92791674
H 3 2 1 1.926786845230 117.97087986 169.99511180
------------------------------------------------------------------------------
___
/ \ - 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 ... 21
Number of basis functions ... 222
Number of shells ... 102
Maximum angular momentum ... 2
Integral batch strategy ... SHARK/LIBINT Hybrid
RI-J (if used) integral strategy ... SPLIT-RIJ (Revised 2003 algorithm where possible)
Printlevel ... 1
Contraction scheme used ... SEGMENTED contraction
Prescreening option ... SCHWARTZ
Thresh ... 2.500e-11
Tcut ... 2.500e-12
Tpresel ... 2.500e-12
Coulomb Range Separation ... NOT USED
Exchange Range Separation ... NOT USED
Multipole approximations ... NOT USED
Finite Nucleus Model ... NOT USED
CABS basis ... NOT available
Auxiliary Coulomb fitting basis ... AVAILABLE
# of basis functions in Aux-J ... 725
# of shells in Aux-J ... 235
Maximum angular momentum in Aux-J ... 4
Auxiliary J/K fitting basis ... NOT available
Auxiliary Correlation fitting basis ... NOT available
Auxiliary 'external' fitting basis ... NOT available
Checking pre-screening integrals ... done ( 0.0 sec) Dimension = 102
=> SHARK Basis and OBASIS are compatible. Storing Pre-screening
Shell pair information
Shell pair cut-off parameter TPreSel ... 2.5e-12
Total number of shell pairs ... 5253
Shell pairs after pre-screening ... 4575
Total number of primitive shell pairs ... 19499
Primitive shell pairs kept ... 11766
la=0 lb=0: 1339 shell pairs
la=1 lb=0: 1647 shell pairs
la=1 lb=1: 531 shell pairs
la=2 lb=0: 594 shell pairs
la=2 lb=1: 386 shell pairs
la=2 lb=2: 78 shell pairs
Checking whether 4 symmetric matrices of dimension 222 fit in memory
:Max Core in MB = 4096.00
MB in use = 9.63
MB left = 4086.37
MB needed = 0.76
Data fit in memory = YES
Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.0 sec)
Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 807.545508188582 Eh
Diagonalization of the overlap matrix:
Smallest eigenvalue ... 6.013e-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 ... 103879
Total number of batches ... 1634
Average number of points per batch ... 63
Average number of grid points per atom ... 4947
Grids setup in 1.1 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: 44.1 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: 15.9 MB
----------------------------------------D-I-I-S--------------------------------------------
Iteration Energy (Eh) Delta-E RMSDP MaxDP DIISErr Damp Time(sec)
-------------------------------------------------------------------------------------------
*** Starting incremental Fock matrix formation ***
1 -639.8830335103435800 0.00e+00 2.45e-04 6.92e-03 2.70e-02 0.700 1.7
2 -639.8842114966543022 -1.18e-03 2.17e-04 6.22e-03 2.09e-02 0.700 1.5
***Turning on AO-DIIS***
3 -639.8851042382217429 -8.93e-04 1.65e-04 4.69e-03 1.52e-02 0.700 1.4
4 -639.8857305970021798 -6.26e-04 3.99e-04 1.13e-02 1.08e-02 0.000 1.5
*** Initializing SOSCF ***
---------------------------------------S-O-S-C-F--------------------------------------
Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec)
--------------------------------------------------------------------------------------
5 -639.8871976088197471 -1.47e-03 2.15e-05 6.35e-04 3.32e-04 1.7
*** Restarting incremental Fock matrix formation ***
6 -639.8871984103117256 -8.01e-07 3.01e-05 1.21e-03 1.76e-04 2.1
7 -639.8871949969146726 3.41e-06 2.10e-05 8.89e-04 5.05e-04 1.8
8 -639.8871992465968788 -4.25e-06 1.04e-05 3.17e-04 6.08e-05 1.4
9 -639.8871989389871260 3.08e-07 7.50e-06 2.28e-04 1.37e-04 1.3
10 -639.8871993226051700 -3.84e-07 5.64e-06 2.24e-04 2.05e-05 1.3
11 -639.8871992311056829 9.15e-08 3.99e-06 1.54e-04 4.70e-05 1.5
12 -639.8871993408512253 -1.10e-07 1.91e-06 5.07e-05 7.02e-06 1.4
13 -639.8871993280116612 1.28e-08 1.26e-06 3.77e-05 1.64e-05 1.4
14 -639.8871993415890529 -1.36e-08 5.58e-07 1.95e-05 2.21e-06 1.4
*** Gradient check signals convergence ***
*****************************************************
* SUCCESS *
* SCF CONVERGED AFTER 14 CYCLES *
*****************************************************
**** ENERGY FILE WAS UPDATED (orca.en.tmp) ****
----------------
TOTAL SCF ENERGY
----------------
Total Energy : -639.88719934416065 Eh -17412.21591 eV
Components:
Nuclear Repulsion : 807.54550818858218 Eh 21974.43044 eV
Electronic Energy : -1447.43270753274282 Eh -39386.64635 eV
One Electron Energy: -2473.03376995965527 Eh -67294.67008 eV
Two Electron Energy: 1025.60106242691245 Eh 27908.02373 eV
Virial components:
Potential Energy : -1273.79706210923359 Eh -34661.78023 eV
Kinetic Energy : 633.90986276507306 Eh 17249.56432 eV
Virial Ratio : 2.00942931626433
DFT components:
N(Alpha) : 47.000021815309 electrons
N(Beta) : 47.000021815309 electrons
N(Total) : 94.000043630619 electrons
E(X) : -81.802392532593 Eh
E(C) : -3.210356427471 Eh
E(XC) : -85.012748960064 Eh
---------------
SCF CONVERGENCE
---------------
Last Energy change ... 1.3577e-08 Tolerance : 1.0000e-08
Last MAX-Density change ... 1.9512e-05 Tolerance : 1.0000e-07
Last RMS-Density change ... 5.5838e-07 Tolerance : 5.0000e-09
Last DIIS Error ... 3.3163e-04 Tolerance : 5.0000e-07
Last Orbital Gradient ... 2.2125e-06 Tolerance : 1.0000e-05
Last Orbital Rotation ... 8.2339e-06 Tolerance : 1.0000e-05
Total SCF time: 0 days 0 hours 0 min 23 sec
Finished LeanSCF after 23.1 sec
Maximum memory used throughout the entire LEANSCF-calculation: 24.6 MB
-------------------------------------------------------------------------------
DFT DISPERSION CORRECTION
DFTD4 V3.4.0
-------------------------------------------------------------------------------
------------------------- ----------------
Dispersion correction -0.025418547
------------------------- ----------------
------------------------- --------------------
FINAL SINGLE POINT ENERGY -639.912617891070
------------------------- --------------------
------------------------------------------------------------------------------
ORCA SCF GRADIENT CALCULATION
------------------------------------------------------------------------------
Nuc. rep. gradient (SHARK) ... done ( 0.0 sec)
HCore & Overlap gradient (SHARK) ... done ( 0.4 sec)
Split-RIJ-J gradient (SHARK) ... done ( 2.1 sec)
XC gradient ... done ( 9.2 sec)
Dispersion correction ... done ( 0.0 sec)
-------------------
DISPERSION GRADIENT
-------------------
1 N : 0.000332480 0.000126577 -0.000041965
2 C : 0.000334280 -0.000239475 -0.000044003
3 N : 0.000144684 -0.000393132 -0.000060779
4 C : 0.000172141 0.000346092 -0.000000134
5 C : -0.000395358 -0.000134345 0.000020832
6 C : -0.000648100 -0.000144176 0.000052670
7 N : -0.000330225 -0.000032756 0.000030039
8 C : 0.000208510 -0.000150245 -0.000044784
9 N : -0.000294652 -0.000383871 -0.000010524
10 H : -0.000078491 0.000074274 0.000011942
11 O : 0.000353427 -0.000278115 -0.000030071
12 O : 0.000135312 0.000519127 0.000018698
13 C : -0.000404094 0.000362312 0.000096927
14 C : 0.000420701 0.000259171 -0.000019680
15 H : -0.000083852 -0.000060508 0.000003169
16 H : 0.000092707 0.000029190 -0.000020711
17 H : 0.000103396 0.000055020 0.000031269
18 H : 0.000069310 0.000073508 -0.000012796
19 H : -0.000087325 0.000098903 -0.000001382
20 H : -0.000091496 0.000088066 0.000060648
21 H : 0.000046644 -0.000215617 -0.000039363
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 ... 0.0016865376
RMS gradient ... 0.0002124838
MAX gradient ... 0.0006480998
------------------
CARTESIAN GRADIENT
------------------
1 N : 0.002683183 0.001340900 -0.006085550
2 C : -0.002862100 0.003648180 0.002929560
3 N : 0.000852046 -0.004218522 -0.000344678
4 C : -0.000349061 -0.001614835 0.002705011
5 C : -0.004114847 -0.003222808 -0.001169746
6 C : -0.000600140 0.001950864 0.002642299
7 N : 0.006542214 0.005824944 -0.000484649
8 C : 0.002768235 0.001666060 -0.000294238
9 N : 0.001106613 0.000883772 0.000835185
10 H : -0.001230872 0.004048041 -0.000163617
11 O : -0.000393114 0.000047883 0.002209053
12 O : -0.000061307 0.000837631 0.000100636
13 C : 0.003553134 -0.010915402 -0.002788783
14 C : -0.003116894 -0.003307475 0.002016916
15 H : 0.000390035 -0.002251919 -0.000109701
16 H : -0.000049199 0.000535820 -0.000872401
17 H : -0.000258916 0.000170528 0.000541364
18 H : 0.000457382 0.000105910 -0.001124160
19 H : -0.002947065 -0.000262446 0.004208230
20 H : -0.000471421 0.003220110 -0.001576661
21 H : -0.001897906 0.001512764 -0.003174070
Difference to translation invariance:
: -0.0000000000 -0.0000000000 -0.0000000000
Difference to rotation invariance:
: -0.0000269068 0.0000158178 -0.0002978007
Norm of the Cartesian gradient ... 0.0220555340
RMS gradient ... 0.0027787361
MAX gradient ... 0.0109154019
-------
TIMINGS
-------
Total SCF gradient time .... 11.685 sec
Densities .... 0.001 sec ( 0.0%)
One electron gradient .... 0.378 sec ( 3.2%)
RI-J Coulomb gradient .... 2.122 sec ( 18.2%)
XC gradient .... 9.155 sec ( 78.3%)
Maximum memory used throughout the entire SCFGRAD-calculation: 35.6 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 .... 21
Number of internal coordinates .... 105
Current Energy .... -639.912617891 Eh
Current gradient norm .... 0.022055534 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 .... 0.957232620
Lowest eigenvalues of augmented Hessian:
-0.002432061 0.013548004 0.016658953 0.016814602 0.017119091
Length of the computed step .... 0.302245649
The final length of the internal step .... 0.302245649
Converting the step to Cartesian space:
Initial RMS(Int)= 0.0294961551
Transforming coordinates:
Iter 0: RMS(Cart)= 0.0396432605 RMS(Int)= 0.8670887809
Iter 5: RMS(Cart)= 0.0000000155 RMS(Int)= 0.0000000128
done
Storing new coordinates .... done
The predicted energy change is .... -0.001327118
Previously predicted energy change .... -0.004619766
Actually observed energy change .... -0.005116065
Ratio of predicted to observed change .... 1.107429529
New trust radius .... 0.675000000
.--------------------.
----------------------|Geometry convergence|-------------------------
Item value Tolerance Converged
---------------------------------------------------------------------
Energy change -0.0051160653 0.0000050000 NO
RMS gradient 0.0016252613 0.0001000000 NO
MAX gradient 0.0049614774 0.0003000000 NO
RMS step 0.0294961551 0.0020000000 NO
MAX step 0.1167977500 0.0040000000 NO
-------------------------------------------------------------------------
........................................................
Max(Bonds) 0.0086 Max(Angles) 1.92
Max(Dihed) 6.69 Max(Improp) 0.00
---------------------------------------------------------------------
The optimization has not yet converged - more geometry cycles are needed
---------------------------------------------------------------------------
Redundant Internal Coordinates
(Angstroem and degrees)
Definition Value dE/dq Step New-Value
----------------------------------------------------------------------------
1. B(C 1,N 0) 1.4144 -0.001950 0.0006 1.4151
2. B(N 2,C 1) 1.3950 -0.000750 -0.0026 1.3924
3. B(C 3,N 0) 1.4278 -0.001042 0.0001 1.4280
4. B(C 4,C 3) 1.4395 -0.001461 0.0004 1.4399
5. B(C 5,C 4) 1.3916 -0.001629 0.0011 1.3926
6. B(C 5,N 2) 1.3713 -0.002361 -0.0002 1.3711
7. B(N 6,C 4) 1.3820 -0.004961 0.0044 1.3864
8. B(C 7,N 6) 1.3685 0.000105 -0.0022 1.3663
9. B(N 8,C 7) 1.3341 -0.002595 0.0008 1.3348
10. B(N 8,C 5) 1.3552 -0.004043 0.0023 1.3575
11. B(O 10,C 1) 1.2237 -0.000408 0.0004 1.2240
12. B(O 11,C 3) 1.2323 0.000845 0.0003 1.2326
13. B(C 12,H 9) 1.1073 0.000999 0.0005 1.1078
14. B(C 12,N 6) 1.4422 -0.003013 0.0086 1.4508
15. B(C 13,N 0) 1.4538 -0.003838 0.0045 1.4583
16. B(H 14,C 7) 1.0981 -0.000118 0.0006 1.0987
17. B(H 15,C 13) 1.1044 0.000260 -0.0001 1.1043
18. B(H 16,C 13) 1.1105 0.000407 0.0002 1.1107
19. B(H 17,C 13) 1.1047 0.000356 -0.0002 1.1045
20. B(H 18,C 12) 1.1007 -0.003788 0.0039 1.1046
21. B(H 19,C 12) 1.1091 -0.000480 -0.0008 1.1082
22. B(H 20,N 2) 1.0196 -0.001067 0.0012 1.0208
23. A(C 1,N 0,C 3) 126.79 -0.000518 0.96 127.76
24. A(C 3,N 0,C 13) 116.83 0.000661 -0.20 116.63
25. A(C 1,N 0,C 13) 115.58 -0.000336 0.06 115.65
26. A(N 0,C 1,N 2) 115.66 0.001755 -0.50 115.16
27. A(N 0,C 1,O 10) 122.29 -0.000843 0.26 122.55
28. A(N 2,C 1,O 10) 122.02 -0.000922 0.28 122.30
29. A(C 1,N 2,C 5) 121.21 -0.002496 1.37 122.58
30. A(C 5,N 2,H 20) 120.81 -0.000249 -0.21 120.61
31. A(C 1,N 2,H 20) 117.97 0.002748 -1.16 116.81
32. A(C 4,C 3,O 11) 126.90 0.000357 -0.02 126.87
33. A(N 0,C 3,C 4) 111.04 -0.000814 -0.05 110.98
34. A(N 0,C 3,O 11) 122.06 0.000457 0.08 122.14
35. A(C 3,C 4,N 6) 131.17 -0.001269 0.20 131.37
36. A(C 3,C 4,C 5) 123.68 0.000314 -0.00 123.68
37. A(C 5,C 4,N 6) 105.15 0.000955 -0.20 104.95
38. A(N 2,C 5,C 4) 120.58 0.001470 -0.33 120.25
39. A(C 4,C 5,N 8) 112.12 0.000724 0.08 112.19
40. A(N 2,C 5,N 8) 127.30 -0.002195 0.27 127.57
41. A(C 7,N 6,C 12) 127.22 -0.001477 0.64 127.86
42. A(C 4,N 6,C 12) 127.23 0.003162 -0.72 126.52
43. A(C 4,N 6,C 7) 105.48 -0.001678 0.08 105.56
44. A(N 6,C 7,N 8) 113.82 0.001232 0.12 113.93
45. A(N 8,C 7,H 14) 123.79 -0.002984 0.64 124.43
46. A(N 6,C 7,H 14) 122.40 0.001753 -0.76 121.64
47. A(C 5,N 8,C 7) 103.44 -0.001233 -0.07 103.36
48. A(N 6,C 12,H 18) 111.00 0.002600 -0.54 110.46
49. A(N 6,C 12,H 9) 111.15 0.004771 -1.80 109.35
50. A(H 18,C 12,H 19) 105.30 -0.004545 1.92 107.22
51. A(H 9,C 12,H 19) 108.63 -0.002594 0.48 109.11
52. A(N 6,C 12,H 19) 112.33 0.002889 -0.93 111.40
53. A(H 9,C 12,H 18) 108.18 -0.003946 1.38 109.56
54. A(H 16,C 13,H 17) 108.79 0.000560 -0.19 108.60
55. A(H 15,C 13,H 17) 110.78 -0.001345 0.77 111.55
56. A(N 0,C 13,H 17) 108.10 0.000339 -0.22 107.88
57. A(H 15,C 13,H 16) 108.66 0.000522 -0.24 108.42
58. A(N 0,C 13,H 16) 111.34 -0.000074 -0.04 111.31
59. A(N 0,C 13,H 15) 109.18 -0.000028 -0.07 109.11
60. D(O 10,C 1,N 0,C 3) -169.27 0.001324 -4.63 -173.90
61. D(N 2,C 1,N 0,C 3) 12.38 0.001718 -5.42 6.96
62. D(O 10,C 1,N 0,C 13) 0.14 0.000115 -0.58 -0.44
63. D(N 2,C 1,N 0,C 13) -178.21 0.000509 -1.37 -179.59
64. D(H 20,N 2,C 1,N 0) 170.00 -0.001984 6.69 176.69
65. D(H 20,N 2,C 1,O 10) -8.36 -0.001592 5.90 -2.46
66. D(C 5,N 2,C 1,O 10) 171.01 -0.001313 4.82 175.82
67. D(C 5,N 2,C 1,N 0) -10.64 -0.001704 5.61 -5.03
68. D(O 11,C 3,N 0,C 13) 3.89 0.000673 -2.00 1.89
69. D(O 11,C 3,N 0,C 1) 173.18 -0.000643 2.14 175.31
70. D(C 4,C 3,N 0,C 1) -7.64 -0.000643 2.49 -5.15
71. D(C 4,C 3,N 0,C 13) -176.93 0.000673 -1.65 -178.58
72. D(N 6,C 4,C 3,N 0) -179.50 -0.000015 -0.30 -179.81
73. D(C 5,C 4,C 3,O 11) -179.51 0.000045 0.12 -179.39
74. D(C 5,C 4,C 3,N 0) 1.36 0.000044 -0.26 1.09
75. D(N 6,C 4,C 3,O 11) -0.37 -0.000014 0.08 -0.30
76. D(N 8,C 5,C 4,N 6) 0.19 0.000041 -0.04 0.15
77. D(N 2,C 5,C 4,N 6) -179.87 -0.000273 0.84 -179.03
78. D(N 2,C 5,C 4,C 3) -0.54 -0.000335 0.81 0.27
79. D(N 8,C 5,N 2,H 20) 4.74 0.000988 -3.48 1.26
80. D(N 8,C 5,N 2,C 1) -174.61 0.000682 -2.39 -177.00
81. D(N 8,C 5,C 4,C 3) 179.52 -0.000021 -0.07 179.45
82. D(C 4,C 5,N 2,H 20) -175.19 0.001352 -4.50 -179.69
83. D(C 4,C 5,N 2,C 1) 5.46 0.001046 -3.41 2.05
84. D(C 12,N 6,C 4,C 5) 177.23 0.000041 0.02 177.24
85. D(C 12,N 6,C 4,C 3) -2.03 0.000093 0.05 -1.98
86. D(C 7,N 6,C 4,C 5) -0.10 -0.000062 -0.01 -0.11
87. D(C 7,N 6,C 4,C 3) -179.36 -0.000010 0.02 -179.34
88. D(H 14,C 7,N 6,C 4) 179.91 0.000002 0.23 180.14
89. D(N 8,C 7,N 6,C 12) -177.34 -0.000195 0.08 -177.26
90. D(N 8,C 7,N 6,C 4) -0.01 0.000072 0.06 0.05
91. D(H 14,C 7,N 6,C 12) 2.58 -0.000265 0.25 2.83
92. D(C 5,N 8,C 7,H 14) -179.80 0.000018 -0.25 -180.04
93. D(C 5,N 8,C 7,N 6) 0.12 -0.000048 -0.08 0.04
94. D(C 7,N 8,C 5,C 4) -0.19 0.000006 0.08 -0.11
95. D(C 7,N 8,C 5,N 2) 179.87 0.000343 -0.86 179.01
96. D(H 19,C 12,N 6,C 4) -72.83 0.001618 -1.14 -73.97
97. D(H 18,C 12,N 6,C 7) -138.46 -0.000350 0.34 -138.12
98. D(H 18,C 12,N 6,C 4) 44.77 -0.000511 0.34 45.11
99. D(H 9,C 12,N 6,C 7) -18.01 -0.000381 0.45 -17.56
100. D(H 9,C 12,N 6,C 4) 165.22 -0.000542 0.45 165.67
101. D(H 17,C 13,N 0,C 1) 159.10 -0.000641 -0.25 158.85
102. D(H 16,C 13,N 0,C 3) 89.04 -0.000986 3.34 92.38
103. D(H 16,C 13,N 0,C 1) -81.46 0.000216 -0.65 -82.11
104. D(H 15,C 13,N 0,C 3) -150.98 -0.000402 2.97 -148.01
105. D(H 15,C 13,N 0,C 1) 38.51 0.000800 -1.02 37.49
----------------------------------------------------------------------------
Geometry step timings:
Preparation and reading OPT file: 0.000 s ( 0.455 %)
Internal coordinates : 0.000 s ( 0.595 %)
B/P matrices and projection : 0.003 s (58.155 %)
Hessian update/contruction : 0.000 s ( 7.980 %)
Making the step : 0.001 s (17.098 %)
Converting the step to Cartesian: 0.000 s ( 2.188 %)
Storing new data : 0.000 s ( 0.770 %)
Checking convergence : 0.000 s ( 0.963 %)
Final printing : 0.001 s (11.761 %)
Total time : 0.006 s
Time for energy+gradient : 36.318 s
Time for complete geometry iter : 36.350 s
*************************************************************
* GEOMETRY OPTIMIZATION CYCLE 4 *
*************************************************************
---------------------------------
CARTESIAN COORDINATES (ANGSTROEM)
---------------------------------
N 1.534991 0.661005 -0.178809
C 1.712795 -0.740173 -0.262855
N 0.535277 -1.482552 -0.260661
C 0.316835 1.372519 0.043478
C -0.807832 0.473146 0.068693
C -0.695885 -0.906962 -0.081091
N -2.162898 0.704463 0.248472
C -2.755264 -0.525633 0.192593
N -1.899307 -1.530484 -0.006346
H -3.885914 1.894145 0.345542
O 2.816797 -1.261674 -0.349404
O 0.288152 2.597075 0.181097
C -2.793469 1.985648 0.505166
C 2.759122 1.453343 -0.193469
H -3.841521 -0.647708 0.303543
H 3.480481 0.991003 -0.890171
H 3.223639 1.497382 0.814477
H 2.495105 2.479486 -0.505281
H -2.385195 2.758714 -0.170002
H -2.607666 2.325714 1.543444
H 0.626283 -2.492841 -0.374625
----------------------------
CARTESIAN COORDINATES (A.U.)
----------------------------
NO LB ZA FRAG MASS X Y Z
0 N 7.0000 0 14.007 2.900713 1.249119 -0.337901
1 C 6.0000 0 12.011 3.236713 -1.398724 -0.496725
2 N 7.0000 0 14.007 1.011527 -2.801616 -0.492579
3 C 6.0000 0 12.011 0.598732 2.593685 0.082162
4 C 6.0000 0 12.011 -1.526582 0.894117 0.129811
5 C 6.0000 0 12.011 -1.315032 -1.713910 -0.153240
6 N 7.0000 0 14.007 -4.087284 1.331242 0.469545
7 C 6.0000 0 12.011 -5.206695 -0.993303 0.363947
8 N 7.0000 0 14.007 -3.589170 -2.892196 -0.011992
9 H 1.0000 0 1.008 -7.343314 3.579416 0.652980
10 O 8.0000 0 15.999 5.322974 -2.384219 -0.660278
11 O 8.0000 0 15.999 0.544529 4.907760 0.342224
12 C 6.0000 0 12.011 -5.278891 3.752330 0.954626
13 C 6.0000 0 12.011 5.213986 2.746421 -0.365604
14 H 1.0000 0 1.008 -7.259423 -1.223990 0.573614
15 H 1.0000 0 1.008 6.577156 1.872724 -1.682179
16 H 1.0000 0 1.008 6.091796 2.829642 1.539139
17 H 1.0000 0 1.008 4.715065 4.685550 -0.954843
18 H 1.0000 0 1.008 -4.507366 5.213214 -0.321257
19 H 1.0000 0 1.008 -4.927775 4.394962 2.916686
20 H 1.0000 0 1.008 1.183504 -4.710787 -0.707939
--------------------------------
INTERNAL COORDINATES (ANGSTROEM)
--------------------------------
N 0 0 0 0.000000000000 0.00000000 0.00000000
C 1 0 0 1.414912520163 0.00000000 0.00000000
N 2 1 0 1.392005722958 114.94476697 0.00000000
C 1 2 3 1.428134166249 127.57570008 6.99629043
C 4 1 2 1.440272448542 110.95769878 355.02869797
C 3 2 1 1.370878500867 122.41070656 354.93035173
N 5 4 1 1.386373052881 131.40052915 180.14669205
C 7 5 4 1.366439646646 105.55813855 180.72109327
N 8 7 5 1.334902281115 113.93902448 0.06343055
H 7 5 4 2.096080163968 154.71046864 14.90573696
O 2 1 3 1.224040115004 122.64649241 179.04936440
O 4 1 2 1.232598613169 122.15343904 175.42536673
C 10 7 5 1.107831225386 40.79516445 332.19461530
C 1 2 3 1.458256283691 115.59369605 180.58758650
H 8 7 5 1.098711291333 121.63378448 180.12732089
H 14 1 2 1.104314353890 109.09917819 37.56742617
H 14 1 2 1.110707765898 111.31480977 277.96405718
H 14 1 2 1.104491158868 107.87732791 158.88479042
H 13 10 7 1.104613262583 109.52450276 121.10294956
H 13 10 7 1.108236454671 109.00578387 238.11755612
H 3 2 1 1.020762087315 116.88816907 176.56107403
---------------------------
INTERNAL COORDINATES (A.U.)
---------------------------
N 0 0 0 0.000000000000 0.00000000 0.00000000
C 1 0 0 2.673797166565 0.00000000 0.00000000
N 2 1 0 2.630509593242 114.94476697 0.00000000
C 1 2 3 2.698782456707 127.57570008 6.99629043
C 4 1 2 2.721720485976 110.95769878 355.02869797
C 3 2 1 2.590584929518 122.41070656 354.93035173
N 5 4 1 2.619865389394 131.40052915 180.14669205
C 7 5 4 2.582196710693 105.55813855 180.72109327
N 8 7 5 2.522599726855 113.93902448 0.06343055
H 7 5 4 3.961017464644 154.71046864 14.90573696
O 2 1 3 2.313100594292 122.64649241 179.04936440
O 4 1 2 2.329273811940 122.15343904 175.42536673
C 10 7 5 2.093497618586 40.79516445 332.19461530
C 1 2 3 2.755705009246 115.59369605 180.58758650
H 8 7 5 2.076263440866 121.63378448 180.12732089
H 14 1 2 2.086851694610 109.09917819 37.56742617
H 14 1 2 2.098933492366 111.31480977 277.96405718
H 14 1 2 2.087185807597 107.87732791 158.88479042
H 13 10 7 2.087416550179 109.52450276 121.10294956
H 13 10 7 2.094263390955 109.00578387 238.11755612
H 3 2 1 1.928960792916 116.88816907 176.56107403
------------------------------------------------------------------------------
___
/ \ - 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 ... 21
Number of basis functions ... 222
Number of shells ... 102
Maximum angular momentum ... 2
Integral batch strategy ... SHARK/LIBINT Hybrid
RI-J (if used) integral strategy ... SPLIT-RIJ (Revised 2003 algorithm where possible)
Printlevel ... 1
Contraction scheme used ... SEGMENTED contraction
Prescreening option ... SCHWARTZ
Thresh ... 2.500e-11
Tcut ... 2.500e-12
Tpresel ... 2.500e-12
Coulomb Range Separation ... NOT USED
Exchange Range Separation ... NOT USED
Multipole approximations ... NOT USED
Finite Nucleus Model ... NOT USED
CABS basis ... NOT available
Auxiliary Coulomb fitting basis ... AVAILABLE
# of basis functions in Aux-J ... 725
# of shells in Aux-J ... 235
Maximum angular momentum in Aux-J ... 4
Auxiliary J/K fitting basis ... NOT available
Auxiliary Correlation fitting basis ... NOT available
Auxiliary 'external' fitting basis ... NOT available
Checking pre-screening integrals ... done ( 0.0 sec) Dimension = 102
=> SHARK Basis and OBASIS are compatible. Storing Pre-screening
Shell pair information
Shell pair cut-off parameter TPreSel ... 2.5e-12
Total number of shell pairs ... 5253
Shell pairs after pre-screening ... 4575
Total number of primitive shell pairs ... 19499
Primitive shell pairs kept ... 11764
la=0 lb=0: 1339 shell pairs
la=1 lb=0: 1647 shell pairs
la=1 lb=1: 531 shell pairs
la=2 lb=0: 594 shell pairs
la=2 lb=1: 386 shell pairs
la=2 lb=2: 78 shell pairs
Checking whether 4 symmetric matrices of dimension 222 fit in memory
:Max Core in MB = 4096.00
MB in use = 9.63
MB left = 4086.37
MB needed = 0.76
Data fit in memory = YES
Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.0 sec)
Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 806.819913894697 Eh
Diagonalization of the overlap matrix:
Smallest eigenvalue ... 6.061e-04
Time for diagonalization ... 0.005 sec
Threshold for overlap eigenvalues ... 1.000e-07
Number of eigenvalues below threshold ... 0
Time for construction of square roots ... 0.001 sec
Total time needed ... 0.007 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 ... 103852
Total number of batches ... 1635
Average number of points per batch ... 63
Average number of grid points per atom ... 4945
Grids setup in 1.0 sec
Initializing property integral containers ... done ( 0.0 sec)
SHARK setup successfully completed in 1.2 seconds
Maximum memory used throughout the entire STARTUP-calculation: 44.1 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: 15.9 MB
----------------------------------------D-I-I-S--------------------------------------------
Iteration Energy (Eh) Delta-E RMSDP MaxDP DIISErr Damp Time(sec)
-------------------------------------------------------------------------------------------
*** Starting incremental Fock matrix formation ***
1 -639.8842494345867635 0.00e+00 2.16e-04 7.82e-03 3.41e-02 0.700 1.7
2 -639.8855179049342041 -1.27e-03 1.96e-04 7.26e-03 2.64e-02 0.700 1.4
***Turning on AO-DIIS***
3 -639.8864879066968570 -9.70e-04 1.50e-04 5.52e-03 1.92e-02 0.700 1.3
4 -639.8871718217490070 -6.84e-04 3.65e-04 1.34e-02 1.36e-02 0.000 1.4
*** Initializing SOSCF ***
---------------------------------------S-O-S-C-F--------------------------------------
Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec)
--------------------------------------------------------------------------------------
5 -639.8887701588362233 -1.60e-03 2.33e-05 6.61e-04 4.61e-04 1.7
*** Restarting incremental Fock matrix formation ***
6 -639.8887701098749403 4.90e-08 5.54e-05 1.94e-03 1.75e-04 2.1
7 -639.8887574392558690 1.27e-05 4.32e-05 1.57e-03 6.23e-04 1.6
8 -639.8887716906533569 -1.43e-05 8.25e-06 2.96e-04 5.07e-05 1.5
9 -639.8887713733065539 3.17e-07 6.15e-06 2.37e-04 1.54e-04 1.3
10 -639.8887717345703550 -3.61e-07 2.78e-06 1.08e-04 1.23e-05 1.4
11 -639.8887717129493922 2.16e-08 1.84e-06 7.27e-05 2.45e-05 1.5
12 -639.8887717422123842 -2.93e-08 9.00e-07 2.79e-05 4.27e-06 1.4
13 -639.8887717351999527 7.01e-09 6.51e-07 2.12e-05 1.07e-05 1.4
**** Energy Check signals convergence ****
*****************************************************
* SUCCESS *
* SCF CONVERGED AFTER 13 CYCLES *
*****************************************************
**** ENERGY FILE WAS UPDATED (orca.en.tmp) ****
----------------
TOTAL SCF ENERGY
----------------
Total Energy : -639.88877174203685 Eh -17412.25870 eV
Components:
Nuclear Repulsion : 806.81991389469658 Eh 21954.68601 eV
Electronic Energy : -1446.70868563673343 Eh -39366.94471 eV
One Electron Energy: -2471.59496388854950 Eh -67255.51817 eV
Two Electron Energy: 1024.88627825181607 Eh 27888.57346 eV
Virial components:
Potential Energy : -1273.75766206109620 Eh -34660.70810 eV
Kinetic Energy : 633.86889031905935 Eh 17248.44940 eV
Virial Ratio : 2.00949704507496
DFT components:
N(Alpha) : 47.000020463967 electrons
N(Beta) : 47.000020463967 electrons
N(Total) : 94.000040927933 electrons
E(X) : -81.792682811491 Eh
E(C) : -3.209690156215 Eh
E(XC) : -85.002372967705 Eh
---------------
SCF CONVERGENCE
---------------
Last Energy change ... -7.0124e-09 Tolerance : 1.0000e-08
Last MAX-Density change ... 2.1168e-05 Tolerance : 1.0000e-07
Last RMS-Density change ... 6.5108e-07 Tolerance : 5.0000e-09
Last DIIS Error ... 4.6105e-04 Tolerance : 5.0000e-07
Last Orbital Gradient ... 1.0694e-05 Tolerance : 1.0000e-05
Last Orbital Rotation ... 1.3723e-05 Tolerance : 1.0000e-05
Total SCF time: 0 days 0 hours 0 min 21 sec
Finished LeanSCF after 21.4 sec
Maximum memory used throughout the entire LEANSCF-calculation: 24.6 MB
-------------------------------------------------------------------------------
DFT DISPERSION CORRECTION
DFTD4 V3.4.0
-------------------------------------------------------------------------------
------------------------- ----------------
Dispersion correction -0.025394534
------------------------- ----------------
------------------------- --------------------
FINAL SINGLE POINT ENERGY -639.914166275832
------------------------- --------------------
------------------------------------------------------------------------------
ORCA SCF GRADIENT CALCULATION
------------------------------------------------------------------------------
Nuc. rep. gradient (SHARK) ... done ( 0.0 sec)
HCore & Overlap gradient (SHARK) ... done ( 0.4 sec)
Split-RIJ-J gradient (SHARK) ... done ( 2.2 sec)
XC gradient ... done ( 8.9 sec)
Dispersion correction ... done ( 0.0 sec)
-------------------
DISPERSION GRADIENT
-------------------
1 N : 0.000332076 0.000123603 -0.000034241
2 C : 0.000338383 -0.000240503 -0.000050715
3 N : 0.000144928 -0.000389956 -0.000059449
4 C : 0.000173406 0.000345842 0.000004876
5 C : -0.000376586 -0.000123368 0.000019956
6 C : -0.000617044 -0.000157381 0.000045980
7 N : -0.000336305 -0.000026501 0.000029120
8 C : 0.000161134 -0.000154878 -0.000039503
9 N : -0.000295746 -0.000386178 -0.000012224
10 H : -0.000077674 0.000074730 0.000011610
11 O : 0.000349920 -0.000277386 -0.000047499
12 O : 0.000137067 0.000518338 0.000023956
13 C : -0.000402768 0.000364205 0.000094114
14 C : 0.000419250 0.000260474 -0.000019058
15 H : -0.000085169 -0.000060304 0.000002364
16 H : 0.000092573 0.000029387 -0.000021560
17 H : 0.000103982 0.000054922 0.000031614
18 H : 0.000068491 0.000073684 -0.000011057
19 H : -0.000087415 0.000098585 -0.000000875
20 H : -0.000091520 0.000088557 0.000059772
21 H : 0.000049016 -0.000215872 -0.000027182
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 ... 0.0016666775
RMS gradient ... 0.0002099816
MAX gradient ... 0.0006170436
------------------
CARTESIAN GRADIENT
------------------
1 N : -0.001647353 -0.001830157 -0.003554232
2 C : -0.000304212 -0.000424054 0.001321677
3 N : 0.000400130 0.003148993 0.000824972
4 C : 0.000301621 -0.000036541 0.001020033
5 C : -0.000345865 -0.001883094 -0.000735114
6 C : -0.000723621 -0.000417985 -0.000171559
7 N : 0.000443450 0.000810374 0.000162666
8 C : 0.003479107 0.000902798 -0.000403472
9 N : -0.000236071 -0.000041221 0.000544087
10 H : -0.001244066 0.000659293 -0.000169736
11 O : 0.000816837 -0.000347095 0.000692124
12 O : -0.000075205 0.001236005 0.000468170
13 C : 0.002835951 -0.002252453 -0.000135761
14 C : -0.001319140 -0.001570446 0.001019495
15 H : -0.000091115 -0.000790117 0.000011076
16 H : -0.000038738 0.000025392 -0.000283196
17 H : 0.000170523 0.000435011 0.000418245
18 H : -0.000120509 0.000217814 -0.000388074
19 H : -0.001003625 0.000652015 0.001030642
20 H : -0.000525272 0.000895074 -0.000644414
21 H : -0.000772825 0.000610393 -0.001027630
Difference to translation invariance:
: -0.0000000000 -0.0000000000 0.0000000000
Difference to rotation invariance:
: 0.0000146030 0.0000678589 -0.0004025637
Norm of the Cartesian gradient ... 0.0090883591
RMS gradient ... 0.0011450256
MAX gradient ... 0.0035542321
-------
TIMINGS
-------
Total SCF gradient time .... 11.633 sec
Densities .... 0.001 sec ( 0.0%)
One electron gradient .... 0.437 sec ( 3.8%)
RI-J Coulomb gradient .... 2.227 sec ( 19.1%)
XC gradient .... 8.938 sec ( 76.8%)
Maximum memory used throughout the entire SCFGRAD-calculation: 35.6 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 .... 21
Number of internal coordinates .... 105
Current Energy .... -639.914166276 Eh
Current gradient norm .... 0.009088359 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 .... 0.985109473
Lowest eigenvalues of augmented Hessian:
-0.000517505 0.012321820 0.013926228 0.016879498 0.016998457
Length of the computed step .... 0.174527058
The final length of the internal step .... 0.174527058
Converting the step to Cartesian space:
Initial RMS(Int)= 0.0170320969
Transforming coordinates:
Iter 0: RMS(Cart)= 0.0265480495 RMS(Int)= 0.6105249841
done
Storing new coordinates .... done
The predicted energy change is .... -0.000266634
Previously predicted energy change .... -0.001327118
Actually observed energy change .... -0.001548385
Ratio of predicted to observed change .... 1.166727261
New trust radius .... 0.700000000
.--------------------.
----------------------|Geometry convergence|-------------------------
Item value Tolerance Converged
---------------------------------------------------------------------
Energy change -0.0015483848 0.0000050000 NO
RMS gradient 0.0007760092 0.0001000000 NO
MAX gradient 0.0021001071 0.0003000000 NO
RMS step 0.0170320969 0.0020000000 NO
MAX step 0.0632306893 0.0040000000 NO
-------------------------------------------------------------------------
........................................................
Max(Bonds) 0.0026 Max(Angles) 0.67
Max(Dihed) 3.62 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) 1.4149 -0.001401 0.0017 1.4166
2. B(N 2,C 1) 1.3920 -0.002100 0.0021 1.3941
3. B(C 3,N 0) 1.4281 -0.000410 0.0002 1.4284
4. B(C 4,C 3) 1.4403 -0.000915 0.0009 1.4412
5. B(C 5,C 4) 1.3927 -0.001033 0.0011 1.3938
6. B(C 5,N 2) 1.3709 -0.001921 0.0017 1.3726
7. B(N 6,C 4) 1.3864 -0.001516 0.0018 1.3882
8. B(C 7,N 6) 1.3664 -0.000645 0.0001 1.3665
9. B(N 8,C 7) 1.3349 -0.001454 0.0012 1.3361
10. B(N 8,C 5) 1.3574 -0.001669 0.0016 1.3590
11. B(O 10,C 1) 1.2240 0.000836 -0.0005 1.2235
12. B(O 11,C 3) 1.2326 0.001283 -0.0006 1.2320
13. B(C 12,H 9) 1.1078 0.001199 -0.0015 1.1063
14. B(C 12,N 6) 1.4508 -0.000062 0.0022 1.4530
15. B(C 13,N 0) 1.4583 -0.001586 0.0026 1.4609
16. B(H 14,C 7) 1.0987 0.000178 -0.0002 1.0985
17. B(H 15,C 13) 1.1043 0.000140 -0.0002 1.1042
18. B(H 16,C 13) 1.1107 0.000468 -0.0007 1.1101
19. B(H 17,C 13) 1.1045 0.000344 -0.0006 1.1039
20. B(H 18,C 12) 1.1046 -0.000547 -0.0000 1.1046
21. B(H 19,C 12) 1.1082 -0.000420 0.0003 1.1086
22. B(H 20,N 2) 1.0208 -0.000559 0.0008 1.0216
23. A(C 1,N 0,C 3) 127.58 0.001543 0.09 127.67
24. A(C 3,N 0,C 13) 116.54 -0.001113 0.26 116.80
25. A(C 1,N 0,C 13) 115.59 -0.000499 0.17 115.77
26. A(N 0,C 1,N 2) 114.94 -0.001498 0.22 115.16
27. A(N 0,C 1,O 10) 122.65 0.000671 -0.08 122.57
28. A(N 2,C 1,O 10) 122.40 0.000826 -0.10 122.30
29. A(C 1,N 2,C 5) 122.41 0.001163 0.13 122.54
30. A(C 5,N 2,H 20) 120.68 -0.001190 0.15 120.83
31. A(C 1,N 2,H 20) 116.89 0.000029 -0.29 116.60
32. A(C 4,C 3,O 11) 126.89 0.000517 -0.09 126.80
33. A(N 0,C 3,C 4) 110.96 -0.001232 0.17 111.13
34. A(N 0,C 3,O 11) 122.15 0.000716 -0.09 122.07
35. A(C 3,C 4,N 6) 131.40 -0.000345 0.07 131.47
36. A(C 3,C 4,C 5) 123.65 0.000015 0.01 123.66
37. A(C 5,C 4,N 6) 104.94 0.000328 -0.09 104.86
38. A(N 2,C 5,C 4) 120.16 -0.000061 -0.05 120.10
39. A(C 4,C 5,N 8) 112.21 0.000617 -0.06 112.15
40. A(N 2,C 5,N 8) 127.63 -0.000559 0.07 127.70
41. A(C 7,N 6,C 12) 127.86 0.000082 0.15 128.01
42. A(C 4,N 6,C 12) 126.52 0.001168 -0.32 126.20
43. A(C 4,N 6,C 7) 105.56 -0.001252 0.17 105.73
44. A(N 6,C 7,N 8) 113.94 0.001449 -0.17 113.77
45. A(N 8,C 7,H 14) 124.43 -0.001530 0.37 124.80
46. A(N 6,C 7,H 14) 121.63 0.000081 -0.21 121.42
47. A(C 5,N 8,C 7) 103.35 -0.001143 0.14 103.49
48. A(N 6,C 12,H 18) 110.44 0.001747 -0.49 109.95
49. A(N 6,C 12,H 9) 109.28 0.000462 -0.46 108.82
50. A(H 18,C 12,H 19) 107.21 -0.001429 0.67 107.89
51. A(H 9,C 12,H 19) 109.01 -0.000897 0.25 109.26
52. A(N 6,C 12,H 19) 111.34 0.001184 -0.45 110.89
53. A(H 9,C 12,H 18) 109.52 -0.001165 0.52 110.05
54. A(H 16,C 13,H 17) 108.62 0.000078 -0.03 108.59
55. A(H 15,C 13,H 17) 111.53 -0.000288 0.30 111.83
56. A(N 0,C 13,H 17) 107.88 -0.000289 0.03 107.91
57. A(H 15,C 13,H 16) 108.42 0.000136 -0.13 108.28
58. A(N 0,C 13,H 16) 111.31 0.000571 -0.17 111.14
59. A(N 0,C 13,H 15) 109.10 -0.000201 0.01 109.11
60. D(O 10,C 1,N 0,C 3) -173.95 0.000689 -2.94 -176.90
61. D(N 2,C 1,N 0,C 3) 7.00 0.000820 -3.62 3.37
62. D(O 10,C 1,N 0,C 13) -0.36 -0.000160 0.33 -0.03
63. D(N 2,C 1,N 0,C 13) -179.41 -0.000029 -0.35 -179.76
64. D(H 20,N 2,C 1,N 0) 176.56 -0.000629 3.43 179.99
65. D(H 20,N 2,C 1,O 10) -2.49 -0.000496 2.75 0.26
66. D(C 5,N 2,C 1,O 10) 175.88 -0.000432 2.23 178.11
67. D(C 5,N 2,C 1,N 0) -5.07 -0.000564 2.91 -2.16
68. D(O 11,C 3,N 0,C 13) 1.89 0.000138 -0.67 1.21
69. D(O 11,C 3,N 0,C 1) 175.43 -0.000681 2.62 178.05
70. D(C 4,C 3,N 0,C 1) -4.97 -0.000560 2.22 -2.75
71. D(C 4,C 3,N 0,C 13) -178.51 0.000259 -1.07 -179.58
72. D(N 6,C 4,C 3,N 0) -179.85 -0.000145 0.24 -179.61
73. D(C 5,C 4,C 3,O 11) -179.31 0.000093 -0.60 -179.91
74. D(C 5,C 4,C 3,N 0) 1.11 -0.000036 -0.17 0.94
75. D(N 6,C 4,C 3,O 11) -0.27 -0.000016 -0.19 -0.46
76. D(N 8,C 5,C 4,N 6) 0.12 0.000055 -0.20 -0.07
77. D(N 2,C 5,C 4,N 6) -179.04 0.000234 -0.69 -179.73
78. D(N 2,C 5,C 4,C 3) 0.21 0.000144 -0.37 -0.16
79. D(N 8,C 5,N 2,H 20) 1.19 0.000513 -2.25 -1.06
80. D(N 8,C 5,N 2,C 1) -177.11 0.000424 -1.72 -178.84
81. D(N 8,C 5,C 4,C 3) 179.38 -0.000035 0.13 179.50
82. D(C 4,C 5,N 2,H 20) -179.78 0.000315 -1.66 -181.44
83. D(C 4,C 5,N 2,C 1) 1.91 0.000227 -1.13 0.78
84. D(C 12,N 6,C 4,C 5) 177.25 -0.000139 0.40 177.65
85. D(C 12,N 6,C 4,C 3) -1.93 -0.000043 0.05 -1.88
86. D(C 7,N 6,C 4,C 5) -0.11 -0.000078 0.28 0.17
87. D(C 7,N 6,C 4,C 3) -179.28 0.000018 -0.08 -179.36
88. D(H 14,C 7,N 6,C 4) -179.87 -0.000042 0.14 -179.73
89. D(N 8,C 7,N 6,C 12) -177.24 0.000109 -0.37 -177.61
90. D(N 8,C 7,N 6,C 4) 0.06 0.000085 -0.26 -0.20
91. D(H 14,C 7,N 6,C 12) 2.82 -0.000017 0.03 2.86
92. D(C 5,N 8,C 7,H 14) 179.95 0.000080 -0.25 179.69
93. D(C 5,N 8,C 7,N 6) 0.01 -0.000051 0.14 0.15
94. D(C 7,N 8,C 5,C 4) -0.08 -0.000003 0.04 -0.05
95. D(C 7,N 8,C 5,N 2) 179.01 -0.000193 0.55 179.56
96. D(H 19,C 12,N 6,C 4) -73.89 -0.000080 -0.11 -74.00
97. D(H 18,C 12,N 6,C 7) -138.13 -0.000064 0.27 -137.86
98. D(H 18,C 12,N 6,C 4) 45.10 0.000033 0.13 45.23
99. D(H 9,C 12,N 6,C 7) -17.59 -0.000116 0.29 -17.30
100. D(H 9,C 12,N 6,C 4) 165.64 -0.000018 0.14 165.79
101. D(H 17,C 13,N 0,C 1) 158.88 -0.000288 -0.04 158.84
102. D(H 16,C 13,N 0,C 3) 92.29 -0.000617 2.83 95.12
103. D(H 16,C 13,N 0,C 1) -82.04 -0.000039 -0.17 -82.21
104. D(H 15,C 13,N 0,C 3) -148.11 -0.000224 2.56 -145.55
105. D(H 15,C 13,N 0,C 1) 37.57 0.000353 -0.44 37.13
----------------------------------------------------------------------------
Geometry step timings:
Preparation and reading OPT file: 0.000 s ( 0.743 %)
Internal coordinates : 0.000 s ( 1.761 %)
B/P matrices and projection : 0.001 s (34.415 %)
Hessian update/contruction : 0.000 s (11.307 %)
Making the step : 0.001 s (26.245 %)
Converting the step to Cartesian: 0.000 s ( 3.686 %)
Storing new data : 0.000 s ( 1.486 %)
Checking convergence : 0.000 s ( 1.761 %)
Final printing : 0.001 s (18.597 %)
Total time : 0.004 s
Time for energy+gradient : 34.484 s
Time for complete geometry iter : 34.518 s
*************************************************************
* GEOMETRY OPTIMIZATION CYCLE 5 *
*************************************************************
---------------------------------
CARTESIAN COORDINATES (ANGSTROEM)
---------------------------------
N 1.538430 0.661340 -0.154504
C 1.712377 -0.738827 -0.279411
N 0.535440 -1.485096 -0.250551
C 0.317376 1.370704 0.060550
C -0.808781 0.471346 0.081822
C -0.697325 -0.909988 -0.067787
N -2.167207 0.702503 0.249843
C -2.761942 -0.526664 0.194277
N -1.903613 -1.532111 0.000340
H -3.884360 1.892968 0.328279
O 2.812990 -1.257391 -0.408583
O 0.286212 2.595600 0.188639
C -2.794864 1.989973 0.494234
C 2.763007 1.457146 -0.189124
H -3.849711 -0.641659 0.295370
H 3.464594 1.009484 -0.914758
H 3.256013 1.476836 0.805251
H 2.489023 2.489870 -0.466704
H -2.374326 2.749835 -0.188303
H -2.612006 2.327887 1.534105
H 0.633201 -2.498138 -0.339194
----------------------------
CARTESIAN COORDINATES (A.U.)
----------------------------
NO LB ZA FRAG MASS X Y Z
0 N 7.0000 0 14.007 2.907210 1.249752 -0.291971
1 C 6.0000 0 12.011 3.235923 -1.396181 -0.528010
2 N 7.0000 0 14.007 1.011835 -2.806425 -0.473473
3 C 6.0000 0 12.011 0.599755 2.590255 0.114423
4 C 6.0000 0 12.011 -1.528374 0.890715 0.154620
5 C 6.0000 0 12.011 -1.317752 -1.719629 -0.128099
6 N 7.0000 0 14.007 -4.095428 1.327538 0.472135
7 C 6.0000 0 12.011 -5.219314 -0.995250 0.367131
8 N 7.0000 0 14.007 -3.597308 -2.895270 0.000643
9 H 1.0000 0 1.008 -7.340377 3.577191 0.620358
10 O 8.0000 0 15.999 5.315781 -2.376126 -0.772111
11 O 8.0000 0 15.999 0.540863 4.904973 0.356476
12 C 6.0000 0 12.011 -5.281528 3.760504 0.933967
13 C 6.0000 0 12.011 5.221327 2.753606 -0.357392
14 H 1.0000 0 1.008 -7.274899 -1.212560 0.558168
15 H 1.0000 0 1.008 6.547134 1.907649 -1.728642
16 H 1.0000 0 1.008 6.152972 2.790815 1.521704
17 H 1.0000 0 1.008 4.703571 4.705172 -0.881943
18 H 1.0000 0 1.008 -4.486826 5.196436 -0.355840
19 H 1.0000 0 1.008 -4.935976 4.399069 2.899038
20 H 1.0000 0 1.008 1.196576 -4.720796 -0.640984
--------------------------------
INTERNAL COORDINATES (ANGSTROEM)
--------------------------------
N 0 0 0 0.000000000000 0.00000000 0.00000000
C 1 0 0 1.416449174060 0.00000000 0.00000000
N 2 1 0 1.393890064128 115.06936012 0.00000000
C 1 2 3 1.428431174367 127.52787609 3.35116926
C 4 1 2 1.441363028289 111.11514475 357.28887567
C 3 2 1 1.372537989563 122.46560123 357.82715767
N 5 4 1 1.388159540656 131.48795144 180.41513262
C 7 5 4 1.366619291672 105.73402447 180.63697116
N 8 7 5 1.336137755871 113.77566324 359.79789138
H 7 5 4 2.090926244783 154.55507289 14.73795169
O 2 1 3 1.223497027831 122.59836985 179.72222221
O 4 1 2 1.231969632832 122.07499533 178.09898882
C 10 7 5 1.106323702464 41.13169432 332.55131784
C 1 2 3 1.460854342909 115.68729587 180.26540827
H 8 7 5 1.098491829720 121.42304878 180.26158430
H 14 1 2 1.104160394343 109.10784180 37.15739146
H 14 1 2 1.110055207523 111.14496820 277.82110890
H 14 1 2 1.103918964261 107.91038812 158.85350798
H 13 10 7 1.104580725512 110.03285806 120.51954603
H 13 10 7 1.108582355764 109.26110562 238.79430114
H 3 2 1 1.021600667393 116.63497358 179.97610617
---------------------------
INTERNAL COORDINATES (A.U.)
---------------------------
N 0 0 0 0.000000000000 0.00000000 0.00000000
C 1 0 0 2.676701021593 0.00000000 0.00000000
N 2 1 0 2.634070481997 115.06936012 0.00000000
C 1 2 3 2.699343720709 127.52787609 3.35116926
C 4 1 2 2.723781383026 111.11514475 357.28887567
C 3 2 1 2.593720908677 122.46560123 357.82715767
N 5 4 1 2.623241362030 131.48795144 180.41513262
C 7 5 4 2.582536190594 105.73402447 180.63697116
N 8 7 5 2.524934435788 113.77566324 359.79789138
H 7 5 4 3.951277968869 154.55507289 14.73795169
O 2 1 3 2.312074308267 122.59836985 179.72222221
O 4 1 2 2.328085211360 122.07499533 178.09898882
C 10 7 5 2.090648813122 41.13169432 332.55131784
C 1 2 3 2.760614629647 115.68729587 180.26540827
H 8 7 5 2.075848718522 121.42304878 180.26158430
H 14 1 2 2.086560753231 109.10784180 37.15739146
H 14 1 2 2.097700335751 111.14496820 277.82110890
H 14 1 2 2.086104516496 107.91038812 158.85350798
H 13 10 7 2.087355064027 110.03285806 120.51954603
H 13 10 7 2.094917049291 109.26110562 238.79430114
H 3 2 1 1.930545479604 116.63497358 179.97610617
------------------------------------------------------------------------------
___
/ \ - 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 ... 21
Number of basis functions ... 222
Number of shells ... 102
Maximum angular momentum ... 2
Integral batch strategy ... SHARK/LIBINT Hybrid
RI-J (if used) integral strategy ... SPLIT-RIJ (Revised 2003 algorithm where possible)
Printlevel ... 1
Contraction scheme used ... SEGMENTED contraction
Prescreening option ... SCHWARTZ
Thresh ... 2.500e-11
Tcut ... 2.500e-12
Tpresel ... 2.500e-12
Coulomb Range Separation ... NOT USED
Exchange Range Separation ... NOT USED
Multipole approximations ... NOT USED
Finite Nucleus Model ... NOT USED
CABS basis ... NOT available
Auxiliary Coulomb fitting basis ... AVAILABLE
# of basis functions in Aux-J ... 725
# of shells in Aux-J ... 235
Maximum angular momentum in Aux-J ... 4
Auxiliary J/K fitting basis ... NOT available
Auxiliary Correlation fitting basis ... NOT available
Auxiliary 'external' fitting basis ... NOT available
Checking pre-screening integrals ... done ( 0.0 sec) Dimension = 102
=> SHARK Basis and OBASIS are compatible. Storing Pre-screening
Shell pair information
Shell pair cut-off parameter TPreSel ... 2.5e-12
Total number of shell pairs ... 5253
Shell pairs after pre-screening ... 4571
Total number of primitive shell pairs ... 19499
Primitive shell pairs kept ... 11759
la=0 lb=0: 1338 shell pairs
la=1 lb=0: 1647 shell pairs
la=1 lb=1: 531 shell pairs
la=2 lb=0: 593 shell pairs
la=2 lb=1: 384 shell pairs
la=2 lb=2: 78 shell pairs
Checking whether 4 symmetric matrices of dimension 222 fit in memory
:Max Core in MB = 4096.00
MB in use = 9.62
MB left = 4086.38
MB needed = 0.76
Data fit in memory = YES
Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.0 sec)
Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 806.231803914643 Eh
Diagonalization of the overlap matrix:
Smallest eigenvalue ... 6.107e-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 ... 103846
Total number of batches ... 1634
Average number of points per batch ... 63
Average number of grid points per atom ... 4945
Grids setup in 1.1 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: 44.0 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: 15.9 MB
----------------------------------------D-I-I-S--------------------------------------------
Iteration Energy (Eh) Delta-E RMSDP MaxDP DIISErr Damp Time(sec)
-------------------------------------------------------------------------------------------
*** Starting incremental Fock matrix formation ***
1 -639.8871815517917412 0.00e+00 1.32e-04 4.86e-03 2.10e-02 0.700 1.7
2 -639.8877197126490728 -5.38e-04 1.22e-04 4.50e-03 1.62e-02 0.700 1.4
***Turning on AO-DIIS***
3 -639.8881317759011154 -4.12e-04 9.34e-05 3.40e-03 1.18e-02 0.700 1.3
4 -639.8884225970754187 -2.91e-04 2.28e-04 8.22e-03 8.38e-03 0.000 1.4
*** Initializing SOSCF ***
---------------------------------------S-O-S-C-F--------------------------------------
Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec)
--------------------------------------------------------------------------------------
5 -639.8891013539467849 -6.79e-04 1.22e-05 3.86e-04 2.61e-04 1.7
*** Restarting incremental Fock matrix formation ***
6 -639.8891014090389717 -5.51e-08 2.91e-05 1.10e-03 9.37e-05 2.1
7 -639.8890980595145948 3.35e-06 2.25e-05 8.69e-04 3.59e-04 1.6
8 -639.8891018357882103 -3.78e-06 4.12e-06 1.21e-04 2.47e-05 1.5
9 -639.8891017637755567 7.20e-08 3.02e-06 1.01e-04 7.06e-05 1.2
10 -639.8891018426878645 -7.89e-08 1.31e-06 5.06e-05 4.58e-06 1.4
11 -639.8891018378720901 4.82e-09 8.44e-07 3.03e-05 9.68e-06 1.4
**** Energy Check signals convergence ****
*****************************************************
* SUCCESS *
* SCF CONVERGED AFTER 11 CYCLES *
*****************************************************
**** ENERGY FILE WAS UPDATED (orca.en.tmp) ****
----------------
TOTAL SCF ENERGY
----------------
Total Energy : -639.88910184631652 Eh -17412.26768 eV
Components:
Nuclear Repulsion : 806.23180391464314 Eh 21938.68273 eV
Electronic Energy : -1446.12090576095966 Eh -39350.95041 eV
One Electron Energy: -2470.43869680918078 Eh -67224.05455 eV
Two Electron Energy: 1024.31779104822112 Eh 27873.10414 eV
Virial components:
Potential Energy : -1273.72782680658611 Eh -34659.89624 eV
Kinetic Energy : 633.83872496026970 Eh 17247.62856 eV
Virial Ratio : 2.00954560939208
DFT components:
N(Alpha) : 47.000017215232 electrons
N(Beta) : 47.000017215232 electrons
N(Total) : 94.000034430464 electrons
E(X) : -81.785956242729 Eh
E(C) : -3.209107246795 Eh
E(XC) : -84.995063489525 Eh
---------------
SCF CONVERGENCE
---------------
Last Energy change ... -4.8158e-09 Tolerance : 1.0000e-08
Last MAX-Density change ... 3.0297e-05 Tolerance : 1.0000e-07
Last RMS-Density change ... 8.4426e-07 Tolerance : 5.0000e-09
Last DIIS Error ... 2.6091e-04 Tolerance : 5.0000e-07
Last Orbital Gradient ... 9.6817e-06 Tolerance : 1.0000e-05
Last Orbital Rotation ... 1.7781e-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: 24.7 MB
-------------------------------------------------------------------------------
DFT DISPERSION CORRECTION
DFTD4 V3.4.0
-------------------------------------------------------------------------------
------------------------- ----------------
Dispersion correction -0.025375596
------------------------- ----------------
------------------------- --------------------
FINAL SINGLE POINT ENERGY -639.914477442015
------------------------- --------------------
------------------------------------------------------------------------------
ORCA SCF GRADIENT CALCULATION
------------------------------------------------------------------------------
Nuc. rep. gradient (SHARK) ... done ( 0.0 sec)
HCore & Overlap gradient (SHARK) ... done ( 0.4 sec)
Split-RIJ-J gradient (SHARK) ... done ( 2.5 sec)
XC gradient ... done ( 9.2 sec)
Dispersion correction ... done ( 0.0 sec)
-------------------
DISPERSION GRADIENT
-------------------
1 N : 0.000333811 0.000124142 -0.000028065
2 C : 0.000339979 -0.000240447 -0.000056378
3 N : 0.000145457 -0.000391265 -0.000059603
4 C : 0.000173658 0.000346288 0.000010414
5 C : -0.000351404 -0.000107737 0.000021234
6 C : -0.000560449 -0.000177072 0.000038502
7 N : -0.000342802 -0.000019181 0.000030372
8 C : 0.000085533 -0.000159218 -0.000029118
9 N : -0.000296204 -0.000387420 -0.000011252
10 H : -0.000077927 0.000074906 0.000010686
11 O : 0.000347952 -0.000276311 -0.000059469
12 O : 0.000136631 0.000517699 0.000026248
13 C : -0.000401592 0.000365458 0.000089971
14 C : 0.000418876 0.000260477 -0.000018872
15 H : -0.000087579 -0.000060332 0.000002180
16 H : 0.000092417 0.000029799 -0.000022322
17 H : 0.000104392 0.000054286 0.000031539
18 H : 0.000068063 0.000073540 -0.000009786
19 H : -0.000087164 0.000098772 -0.000001869
20 H : -0.000091729 0.000088915 0.000058498
21 H : 0.000050081 -0.000215301 -0.000022908
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 ... 0.0016384024
RMS gradient ... 0.0002064193
MAX gradient ... 0.0005604493
------------------
CARTESIAN GRADIENT
------------------
1 N : -0.001409116 -0.001185972 -0.001496842
2 C : 0.000902828 -0.001105087 -0.000344567
3 N : 0.000301360 0.002441525 0.000335541
4 C : 0.000280168 0.000633767 0.001803923
5 C : 0.000626323 -0.000364919 -0.000592947
6 C : -0.000127986 -0.000573259 -0.000525741
7 N : -0.001168846 -0.000106143 -0.000121947
8 C : 0.000809023 0.000368649 0.000329472
9 N : -0.000612245 -0.000437161 0.000193117
10 H : -0.000251993 -0.000250511 -0.000076967
11 O : 0.000261447 -0.000101449 0.000323934
12 O : 0.000116339 0.000173309 -0.000229330
13 C : 0.001274986 0.000537459 -0.000244389
14 C : -0.000074701 -0.000090923 0.000199775
15 H : -0.000068185 -0.000166575 -0.000062725
16 H : -0.000058615 -0.000117631 0.000067144
17 H : 0.000048923 0.000490992 0.000048453
18 H : 0.000089664 0.000077343 0.000068149
19 H : -0.000393138 -0.000058770 0.000304157
20 H : -0.000241047 0.000015672 0.000018567
21 H : -0.000305189 -0.000180316 0.000003222
Difference to translation invariance:
: -0.0000000000 -0.0000000000 0.0000000000
Difference to rotation invariance:
: -0.0000020667 0.0000804360 -0.0004556193
Norm of the Cartesian gradient ... 0.0050276026
RMS gradient ... 0.0006334184
MAX gradient ... 0.0024415248
-------
TIMINGS
-------
Total SCF gradient time .... 12.206 sec
Densities .... 0.001 sec ( 0.0%)
One electron gradient .... 0.435 sec ( 3.6%)
RI-J Coulomb gradient .... 2.491 sec ( 20.4%)
XC gradient .... 9.247 sec ( 75.8%)
Maximum memory used throughout the entire SCFGRAD-calculation: 35.6 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 .... 21
Number of internal coordinates .... 105
Current Energy .... -639.914477442 Eh
Current gradient norm .... 0.005027603 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 .... 0.995497324
Lowest eigenvalues of augmented Hessian:
-0.000118977 0.008858023 0.014105832 0.016914888 0.017159772
Length of the computed step .... 0.095218391
The final length of the internal step .... 0.095218391
Converting the step to Cartesian space:
Initial RMS(Int)= 0.0092923634
Transforming coordinates:
Iter 0: RMS(Cart)= 0.0111748776 RMS(Int)= 1.0601491404
done
Storing new coordinates .... done
The predicted energy change is .... -0.000060028
Previously predicted energy change .... -0.000266634
Actually observed energy change .... -0.000311166
Ratio of predicted to observed change .... 1.167015253
New trust radius .... 0.700000000
.--------------------.
----------------------|Geometry convergence|-------------------------
Item value Tolerance Converged
---------------------------------------------------------------------
Energy change -0.0003111662 0.0000050000 NO
RMS gradient 0.0003113003 0.0001000000 NO
MAX gradient 0.0012132222 0.0003000000 NO
RMS step 0.0092923634 0.0020000000 NO
MAX step 0.0372704365 0.0040000000 NO
-------------------------------------------------------------------------
........................................................
Max(Bonds) 0.0011 Max(Angles) 0.25
Max(Dihed) 2.14 Max(Improp) 0.00
---------------------------------------------------------------------
The optimization has not yet converged - more geometry cycles are needed
---------------------------------------------------------------------------
Redundant Internal Coordinates
(Angstroem and degrees)
Definition Value dE/dq Step New-Value
----------------------------------------------------------------------------
1. B(C 1,N 0) 1.4164 -0.000009 0.0003 1.4168
2. B(N 2,C 1) 1.3939 -0.000557 0.0011 1.3950
3. B(C 3,N 0) 1.4284 0.000134 -0.0001 1.4283
4. B(C 4,C 3) 1.4414 0.000051 0.0002 1.4415
5. B(C 5,C 4) 1.3939 -0.000119 0.0003 1.3942
6. B(C 5,N 2) 1.3725 -0.000262 0.0006 1.3731
7. B(N 6,C 4) 1.3882 0.000458 -0.0002 1.3879
8. B(C 7,N 6) 1.3666 -0.000169 0.0002 1.3669
9. B(N 8,C 7) 1.3361 -0.000102 0.0004 1.3365
10. B(N 8,C 5) 1.3590 0.000324 -0.0001 1.3589
11. B(O 10,C 1) 1.2235 0.000245 -0.0003 1.2232
12. B(O 11,C 3) 1.2320 0.000146 -0.0002 1.2318
13. B(C 12,H 9) 1.1063 0.000284 -0.0008 1.1056
14. B(C 12,N 6) 1.4530 0.000038 0.0004 1.4534
15. B(C 13,N 0) 1.4609 0.000196 0.0002 1.4610
16. B(H 14,C 7) 1.0985 0.000078 -0.0002 1.0983
17. B(H 15,C 13) 1.1042 -0.000037 0.0000 1.1042
18. B(H 16,C 13) 1.1101 0.000074 -0.0003 1.1098
19. B(H 17,C 13) 1.1039 0.000037 -0.0002 1.1037
20. B(H 18,C 12) 1.1046 -0.000381 0.0009 1.1055
21. B(H 19,C 12) 1.1086 -0.000020 0.0001 1.1087
22. B(H 20,N 2) 1.0216 0.000149 -0.0001 1.0215
23. A(C 1,N 0,C 3) 127.53 0.000871 -0.10 127.43
24. A(C 3,N 0,C 13) 116.72 -0.000933 0.25 116.97
25. A(C 1,N 0,C 13) 115.69 0.000049 0.05 115.74
26. A(N 0,C 1,N 2) 115.07 -0.001213 0.23 115.30
27. A(N 0,C 1,O 10) 122.60 0.000562 -0.13 122.47
28. A(N 2,C 1,O 10) 122.33 0.000651 -0.14 122.19
29. A(C 1,N 2,C 5) 122.47 0.001101 -0.20 122.27
30. A(C 5,N 2,H 20) 120.86 -0.000857 0.20 121.07
31. A(C 1,N 2,H 20) 116.63 -0.000244 -0.01 116.62
32. A(C 4,C 3,O 11) 126.80 0.000358 -0.07 126.73
33. A(N 0,C 3,C 4) 111.12 -0.000389 0.11 111.23
34. A(N 0,C 3,O 11) 122.07 0.000027 -0.02 122.05
35. A(C 3,C 4,N 6) 131.49 0.000126 -0.00 131.49
36. A(C 3,C 4,C 5) 123.66 -0.000083 0.02 123.68
37. A(C 5,C 4,N 6) 104.85 -0.000044 -0.01 104.84
38. A(N 2,C 5,C 4) 120.09 -0.000299 0.03 120.11
39. A(C 4,C 5,N 8) 112.17 0.000130 -0.03 112.14
40. A(N 2,C 5,N 8) 127.74 0.000168 -0.01 127.74
41. A(C 7,N 6,C 12) 128.01 0.000095 0.02 128.03
42. A(C 4,N 6,C 12) 126.20 0.000110 -0.08 126.12
43. A(C 4,N 6,C 7) 105.73 -0.000211 0.07 105.81
44. A(N 6,C 7,N 8) 113.78 0.000399 -0.10 113.68
45. A(N 8,C 7,H 14) 124.80 -0.000377 0.14 124.94
46. A(N 6,C 7,H 14) 121.42 -0.000023 -0.05 121.38
47. A(C 5,N 8,C 7) 103.47 -0.000274 0.07 103.55
48. A(N 6,C 12,H 18) 109.95 0.000609 -0.25 109.70
49. A(N 6,C 12,H 9) 108.81 -0.000588 0.04 108.86
50. A(H 18,C 12,H 19) 107.89 -0.000033 0.09 107.97
51. A(H 9,C 12,H 19) 109.26 -0.000123 0.11 109.37
52. A(N 6,C 12,H 19) 110.89 0.000206 -0.14 110.75
53. A(H 9,C 12,H 18) 110.03 -0.000067 0.12 110.16
54. A(H 16,C 13,H 17) 108.60 -0.000306 0.09 108.68
55. A(H 15,C 13,H 17) 111.82 -0.000015 0.08 111.90
56. A(N 0,C 13,H 17) 107.91 0.000065 0.00 107.91
57. A(H 15,C 13,H 16) 108.28 0.000003 -0.06 108.22
58. A(N 0,C 13,H 16) 111.14 0.000490 -0.15 111.00
59. A(N 0,C 13,H 15) 109.11 -0.000227 0.04 109.15
60. D(O 10,C 1,N 0,C 3) -176.93 0.000396 -2.14 -179.06
61. D(N 2,C 1,N 0,C 3) 3.35 0.000248 -1.75 1.60
62. D(O 10,C 1,N 0,C 13) -0.01 0.000066 -0.29 -0.30
63. D(N 2,C 1,N 0,C 13) -179.73 -0.000082 0.09 -179.64
64. D(H 20,N 2,C 1,N 0) 179.98 0.000042 0.76 180.73
65. D(H 20,N 2,C 1,O 10) 0.25 -0.000106 1.14 1.39
66. D(C 5,N 2,C 1,O 10) 178.10 -0.000116 1.00 179.10
67. D(C 5,N 2,C 1,N 0) -2.17 0.000032 0.61 -1.56
68. D(O 11,C 3,N 0,C 13) 1.21 0.000230 -1.14 0.07
69. D(O 11,C 3,N 0,C 1) 178.10 -0.000076 0.70 178.80
70. D(C 4,C 3,N 0,C 1) -2.71 -0.000386 1.93 -0.78
71. D(C 4,C 3,N 0,C 13) -179.60 -0.000080 0.09 -179.51
72. D(N 6,C 4,C 3,N 0) -179.58 0.000148 -0.64 -180.23
73. D(C 5,C 4,C 3,O 11) -179.88 -0.000106 0.29 -179.59
74. D(C 5,C 4,C 3,N 0) 0.98 0.000226 -1.03 -0.05
75. D(N 6,C 4,C 3,O 11) -0.44 -0.000184 0.68 0.23
76. D(N 8,C 5,C 4,N 6) -0.06 -0.000114 0.29 0.23
77. D(N 2,C 5,C 4,N 6) -179.71 0.000042 -0.26 -179.97
78. D(N 2,C 5,C 4,C 3) -0.14 -0.000018 0.04 -0.11
79. D(N 8,C 5,N 2,H 20) -1.05 0.000078 -0.66 -1.71
80. D(N 8,C 5,N 2,C 1) -178.81 0.000073 -0.51 -179.32
81. D(N 8,C 5,C 4,C 3) 179.50 -0.000174 0.59 180.09
82. D(C 4,C 5,N 2,H 20) 178.53 -0.000106 -0.01 178.52
83. D(C 4,C 5,N 2,C 1) 0.77 -0.000111 0.14 0.91
84. D(C 12,N 6,C 4,C 5) 177.63 -0.000006 -0.00 177.62
85. D(C 12,N 6,C 4,C 3) -1.89 0.000062 -0.34 -2.22
86. D(C 7,N 6,C 4,C 5) 0.15 0.000121 -0.29 -0.14
87. D(C 7,N 6,C 4,C 3) -179.36 0.000188 -0.62 -179.99
88. D(H 14,C 7,N 6,C 4) -179.74 -0.000037 0.09 -179.64
89. D(N 8,C 7,N 6,C 12) -177.62 0.000032 -0.09 -177.71
90. D(N 8,C 7,N 6,C 4) -0.20 -0.000098 0.18 -0.02
91. D(H 14,C 7,N 6,C 12) 2.85 0.000093 -0.18 2.67
92. D(C 5,N 8,C 7,H 14) 179.68 -0.000034 0.08 179.75
93. D(C 5,N 8,C 7,N 6) 0.16 0.000027 0.00 0.16
94. D(C 7,N 8,C 5,C 4) -0.05 0.000057 -0.19 -0.24
95. D(C 7,N 8,C 5,N 2) 179.56 -0.000116 0.41 179.96
96. D(H 19,C 12,N 6,C 4) -74.00 -0.000324 0.09 -73.91
97. D(H 18,C 12,N 6,C 7) -137.86 -0.000008 0.29 -137.58
98. D(H 18,C 12,N 6,C 4) 45.22 0.000154 -0.05 45.17
99. D(H 9,C 12,N 6,C 7) -17.29 -0.000085 0.31 -16.98
100. D(H 9,C 12,N 6,C 4) 165.79 0.000077 -0.02 165.77
101. D(H 17,C 13,N 0,C 1) 158.85 -0.000091 0.40 159.26
102. D(H 16,C 13,N 0,C 3) 95.08 -0.000376 2.08 97.16
103. D(H 16,C 13,N 0,C 1) -82.18 -0.000138 0.42 -81.76
104. D(H 15,C 13,N 0,C 3) -145.58 -0.000216 1.94 -143.64
105. D(H 15,C 13,N 0,C 1) 37.16 0.000023 0.28 37.44
----------------------------------------------------------------------------
Geometry step timings:
Preparation and reading OPT file: 0.000 s ( 0.544 %)
Internal coordinates : 0.000 s ( 0.643 %)
B/P matrices and projection : 0.004 s (58.691 %)
Hessian update/contruction : 0.000 s ( 7.470 %)
Making the step : 0.001 s (16.920 %)
Converting the step to Cartesian: 0.000 s ( 2.127 %)
Storing new data : 0.000 s ( 0.841 %)
Checking convergence : 0.000 s ( 1.072 %)
Final printing : 0.001 s (11.675 %)
Total time : 0.006 s
Time for energy+gradient : 31.980 s
Time for complete geometry iter : 32.016 s
*************************************************************
* GEOMETRY OPTIMIZATION CYCLE 6 *
*************************************************************
---------------------------------
CARTESIAN COORDINATES (ANGSTROEM)
---------------------------------
N 1.539603 0.663010 -0.143250
C 1.710749 -0.736708 -0.279824
N 0.535321 -1.487330 -0.246534
C 0.315093 1.371607 0.052832
C -0.809680 0.470587 0.084059
C -0.697406 -0.911590 -0.060511
N -2.168012 0.701170 0.251666
C -2.764067 -0.527554 0.194568
N -1.904272 -1.532832 0.003753
H -3.883968 1.894251 0.326654
O 2.809720 -1.252757 -0.429057
O 0.281765 2.596207 0.181133
C -2.795026 1.990214 0.491719
C 2.764736 1.457961 -0.184641
H -3.852057 -0.640526 0.293526
H 3.456961 1.018340 -0.924117
H 3.269607 1.462188 0.803660
H 2.488309 2.494360 -0.444862
H -2.370554 2.744800 -0.195719
H -2.608841 2.330466 1.530337
H 0.636545 -2.500248 -0.331599
----------------------------
CARTESIAN COORDINATES (A.U.)
----------------------------
NO LB ZA FRAG MASS X Y Z
0 N 7.0000 0 14.007 2.909429 1.252908 -0.270704
1 C 6.0000 0 12.011 3.232847 -1.392177 -0.528791
2 N 7.0000 0 14.007 1.011611 -2.810647 -0.465882
3 C 6.0000 0 12.011 0.595440 2.591961 0.099838
4 C 6.0000 0 12.011 -1.530074 0.889281 0.158849
5 C 6.0000 0 12.011 -1.317907 -1.722655 -0.114350
6 N 7.0000 0 14.007 -4.096949 1.325020 0.475580
7 C 6.0000 0 12.011 -5.223329 -0.996933 0.367680
8 N 7.0000 0 14.007 -3.598552 -2.896633 0.007092
9 H 1.0000 0 1.008 -7.339635 3.579616 0.617286
10 O 8.0000 0 15.999 5.309601 -2.367367 -0.810800
11 O 8.0000 0 15.999 0.532458 4.906120 0.342292
12 C 6.0000 0 12.011 -5.281834 3.760960 0.929213
13 C 6.0000 0 12.011 5.224594 2.755147 -0.348922
14 H 1.0000 0 1.008 -7.279332 -1.210419 0.554684
15 H 1.0000 0 1.008 6.532710 1.924384 -1.746328
16 H 1.0000 0 1.008 6.178661 2.763136 1.518698
17 H 1.0000 0 1.008 4.702223 4.713657 -0.840668
18 H 1.0000 0 1.008 -4.479699 5.186919 -0.369856
19 H 1.0000 0 1.008 -4.929995 4.403942 2.891918
20 H 1.0000 0 1.008 1.202896 -4.724784 -0.626631
--------------------------------
INTERNAL COORDINATES (ANGSTROEM)
--------------------------------
N 0 0 0 0.000000000000 0.00000000 0.00000000
C 1 0 0 1.416741169703 0.00000000 0.00000000
N 2 1 0 1.395052363099 115.30967092 0.00000000
C 1 2 3 1.428279318440 127.37002577 1.56789437
C 4 1 2 1.441501927336 111.21262012 359.21327837
C 3 2 1 1.373207946791 122.27714815 358.42559796
N 5 4 1 1.387921282201 131.48436516 179.81537490
C 7 5 4 1.366859860288 105.80643956 180.01521979
N 8 7 5 1.336503201351 113.67729056 0.00000000
H 7 5 4 2.091308198327 154.44010649 14.32407431
O 2 1 3 1.223238840190 122.48592179 179.34964129
O 4 1 2 1.231753536524 122.05514558 178.81496678
C 10 7 5 1.105553838625 41.12157326 332.60613330
C 1 2 3 1.461030764935 115.69221757 180.33663557
H 8 7 5 1.098306619072 121.37794283 180.36581355
H 14 1 2 1.104203740073 109.14908022 37.44580233
H 14 1 2 1.109798190896 110.99664125 278.24772364
H 14 1 2 1.103743170371 107.91317650 159.25960964
H 13 10 7 1.105507095871 110.15717989 120.31770019
H 13 10 7 1.108676866537 109.38538203 238.84836196
H 3 2 1 1.021510984456 116.61895227 180.73909274
---------------------------
INTERNAL COORDINATES (A.U.)
---------------------------
N 0 0 0 0.000000000000 0.00000000 0.00000000
C 1 0 0 2.677252813390 0.00000000 0.00000000
N 2 1 0 2.636266908737 115.30967092 0.00000000
C 1 2 3 2.699056754595 127.37002577 1.56789437
C 4 1 2 2.724043864184 111.21262012 359.21327837
C 3 2 1 2.594986944359 122.27714815 358.42559796
N 5 4 1 2.622791118801 131.48436516 179.81537490
C 7 5 4 2.582990799395 105.80643956 180.01521979
N 8 7 5 2.525625027662 113.67729056 0.00000000
H 7 5 4 3.951999756461 154.44010649 14.32407431
O 2 1 3 2.311586404335 122.48592179 179.34964129
O 4 1 2 2.327676848519 122.05514558 178.81496678
C 10 7 5 2.089193981306 41.12157326 332.60613330
C 1 2 3 2.760948018960 115.69221757 180.33663557
H 8 7 5 2.075498721119 121.37794283 180.36581355
H 14 1 2 2.086642664789 109.14908022 37.44580233
H 14 1 2 2.097214644714 110.99664125 278.24772364
H 14 1 2 2.085772314187 107.91317650 159.25960964
H 13 10 7 2.089105650303 110.15717989 120.31770019
H 13 10 7 2.095095648769 109.38538203 238.84836196
H 3 2 1 1.930376003413 116.61895227 180.73909274
------------------------------------------------------------------------------
___
/ \ - 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 ... 21
Number of basis functions ... 222
Number of shells ... 102
Maximum angular momentum ... 2
Integral batch strategy ... SHARK/LIBINT Hybrid
RI-J (if used) integral strategy ... SPLIT-RIJ (Revised 2003 algorithm where possible)
Printlevel ... 1
Contraction scheme used ... SEGMENTED contraction
Prescreening option ... SCHWARTZ
Thresh ... 2.500e-11
Tcut ... 2.500e-12
Tpresel ... 2.500e-12
Coulomb Range Separation ... NOT USED
Exchange Range Separation ... NOT USED
Multipole approximations ... NOT USED
Finite Nucleus Model ... NOT USED
CABS basis ... NOT available
Auxiliary Coulomb fitting basis ... AVAILABLE
# of basis functions in Aux-J ... 725
# of shells in Aux-J ... 235
Maximum angular momentum in Aux-J ... 4
Auxiliary J/K fitting basis ... NOT available
Auxiliary Correlation fitting basis ... NOT available
Auxiliary 'external' fitting basis ... NOT available
Checking pre-screening integrals ... done ( 0.0 sec) Dimension = 102
=> SHARK Basis and OBASIS are compatible. Storing Pre-screening
Shell pair information
Shell pair cut-off parameter TPreSel ... 2.5e-12
Total number of shell pairs ... 5253
Shell pairs after pre-screening ... 4572
Total number of primitive shell pairs ... 19499
Primitive shell pairs kept ... 11757
la=0 lb=0: 1338 shell pairs
la=1 lb=0: 1647 shell pairs
la=1 lb=1: 531 shell pairs
la=2 lb=0: 594 shell pairs
la=2 lb=1: 384 shell pairs
la=2 lb=2: 78 shell pairs
Checking whether 4 symmetric matrices of dimension 222 fit in memory
:Max Core in MB = 4096.00
MB in use = 9.62
MB left = 4086.38
MB needed = 0.76
Data fit in memory = YES
Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.0 sec)
Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 806.166377653092 Eh
Diagonalization of the overlap matrix:
Smallest eigenvalue ... 6.141e-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 ... 103864
Total number of batches ... 1635
Average number of points per batch ... 63
Average number of grid points per atom ... 4946
Grids setup in 1.1 sec
Initializing property integral containers ... done ( 0.0 sec)
SHARK setup successfully completed in 1.2 seconds
Maximum memory used throughout the entire STARTUP-calculation: 44.1 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: 15.9 MB
----------------------------------------D-I-I-S--------------------------------------------
Iteration Energy (Eh) Delta-E RMSDP MaxDP DIISErr Damp Time(sec)
-------------------------------------------------------------------------------------------
*** Starting incremental Fock matrix formation ***
1 -639.8887378793414200 0.00e+00 1.03e-04 2.51e-03 8.24e-03 0.700 1.7
2 -639.8888552552595002 -1.17e-04 9.26e-05 2.14e-03 6.38e-03 0.700 1.4
***Turning on AO-DIIS***
3 -639.8889450927578082 -8.98e-05 7.09e-05 1.67e-03 4.63e-03 0.700 1.3
*** Initializing SOSCF ***
---------------------------------------S-O-S-C-F--------------------------------------
Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec)
--------------------------------------------------------------------------------------
4 -639.8890085188514831 -6.34e-05 1.72e-04 4.03e-03 3.29e-03 1.4
*** Restarting incremental Fock matrix formation ***
5 -639.8891565385341664 -1.48e-04 8.42e-06 1.87e-04 5.47e-05 2.1
6 -639.8891565737325209 -3.52e-08 6.04e-06 2.33e-04 7.61e-05 1.5
7 -639.8891565899451734 -1.62e-08 5.15e-06 8.47e-05 5.04e-05 1.5
8 -639.8891566465593996 -5.66e-08 2.85e-06 1.07e-04 1.54e-05 1.4
9 -639.8891566344590274 1.21e-08 2.45e-06 8.19e-05 2.40e-05 1.4
10 -639.8891566549394838 -2.05e-08 1.25e-06 4.67e-05 7.65e-06 1.1
11 -639.8891566582695987 -3.33e-09 8.27e-07 2.95e-05 1.09e-05 1.1
**** Energy Check signals convergence ****
*****************************************************
* SUCCESS *
* SCF CONVERGED AFTER 11 CYCLES *
*****************************************************
**** ENERGY FILE WAS UPDATED (orca.en.tmp) ****
----------------
TOTAL SCF ENERGY
----------------
Total Energy : -639.88915665953630 Eh -17412.26918 eV
Components:
Nuclear Repulsion : 806.16637765309213 Eh 21936.90239 eV
Electronic Energy : -1446.05553431262842 Eh -39349.17156 eV
One Electron Energy: -2470.31455198613594 Eh -67220.67639 eV
Two Electron Energy: 1024.25901767350751 Eh 27871.50483 eV
Virial components:
Potential Energy : -1273.72253294166899 Eh -34659.75219 eV
Kinetic Energy : 633.83337628213269 Eh 17247.48301 eV
Virial Ratio : 2.00955421504138
DFT components:
N(Alpha) : 47.000015833420 electrons
N(Beta) : 47.000015833420 electrons
N(Total) : 94.000031666840 electrons
E(X) : -81.784881565400 Eh
E(C) : -3.209030568622 Eh
E(XC) : -84.993912134023 Eh
---------------
SCF CONVERGENCE
---------------
Last Energy change ... 3.3301e-09 Tolerance : 1.0000e-08
Last MAX-Density change ... 2.9538e-05 Tolerance : 1.0000e-07
Last RMS-Density change ... 8.2668e-07 Tolerance : 5.0000e-09
Last DIIS Error ... 3.2893e-03 Tolerance : 5.0000e-07
Last Orbital Gradient ... 1.0877e-05 Tolerance : 1.0000e-05
Last Orbital Rotation ... 1.8255e-05 Tolerance : 1.0000e-05
Total SCF time: 0 days 0 hours 0 min 17 sec
Finished LeanSCF after 17.5 sec
Maximum memory used throughout the entire LEANSCF-calculation: 24.7 MB
-------------------------------------------------------------------------------
DFT DISPERSION CORRECTION
DFTD4 V3.4.0
-------------------------------------------------------------------------------
------------------------- ----------------
Dispersion correction -0.025374362
------------------------- ----------------
------------------------- --------------------
FINAL SINGLE POINT ENERGY -639.914531021228
------------------------- --------------------
------------------------------------------------------------------------------
ORCA SCF GRADIENT CALCULATION
------------------------------------------------------------------------------
Nuc. rep. gradient (SHARK) ... done ( 0.0 sec)
HCore & Overlap gradient (SHARK) ... done ( 0.4 sec)
Split-RIJ-J gradient (SHARK) ... done ( 2.5 sec)
XC gradient ... done ( 9.4 sec)
Dispersion correction ... done ( 0.0 sec)
-------------------
DISPERSION GRADIENT
-------------------
1 N : 0.000334916 0.000124907 -0.000025293
2 C : 0.000340063 -0.000240032 -0.000056864
3 N : 0.000145541 -0.000392370 -0.000058789
4 C : 0.000172685 0.000346928 0.000008274
5 C : -0.000345578 -0.000103990 0.000021527
6 C : -0.000545955 -0.000181902 0.000037052
7 N : -0.000343990 -0.000017947 0.000031353
8 C : 0.000066601 -0.000160434 -0.000025894
9 N : -0.000296101 -0.000387495 -0.000010418
10 H : -0.000078158 0.000074921 0.000010598
11 O : 0.000347543 -0.000275464 -0.000063513
12 O : 0.000135373 0.000517987 0.000024151
13 C : -0.000400733 0.000365917 0.000089117
14 C : 0.000419263 0.000259859 -0.000018005
15 H : -0.000088283 -0.000060335 0.000002136
16 H : 0.000092476 0.000029944 -0.000022430
17 H : 0.000104569 0.000053741 0.000031715
18 H : 0.000067926 0.000073416 -0.000008999
19 H : -0.000086990 0.000098607 -0.000001889
20 H : -0.000091763 0.000089030 0.000058357
21 H : 0.000050595 -0.000215288 -0.000022186
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 ... 0.0016321609
RMS gradient ... 0.0002056329
MAX gradient ... 0.0005459552
------------------
CARTESIAN GRADIENT
------------------
1 N : -0.000302556 -0.000370169 -0.000063489
2 C : 0.000996264 -0.000703555 0.000841598
3 N : 0.000165186 0.000619770 -0.000493381
4 C : -0.000212620 0.000822495 -0.001284154
5 C : 0.000323328 0.000216642 -0.000303091
6 C : 0.000088125 -0.000318159 0.000343051
7 N : -0.000625359 -0.000253802 0.000411060
8 C : -0.000327440 0.000140825 0.000079122
9 N : -0.000295291 -0.000236939 -0.000168881
10 H : 0.000169612 -0.000237526 -0.000022986
11 O : -0.000344471 0.000178255 -0.000447741
12 O : 0.000261132 -0.000460618 0.000743419
13 C : 0.000039096 0.000450237 0.000168851
14 C : 0.000163827 0.000242027 -0.000181825
15 H : -0.000001064 0.000023525 -0.000101179
16 H : -0.000075925 -0.000185634 0.000183346
17 H : -0.000077697 0.000388510 -0.000026977
18 H : 0.000176158 0.000023867 0.000124992
19 H : 0.000101893 0.000010421 -0.000249573
20 H : -0.000069345 -0.000156935 0.000159246
21 H : -0.000152854 -0.000193239 0.000288592
Difference to translation invariance:
: -0.0000000000 -0.0000000000 -0.0000000000
Difference to rotation invariance:
: -0.0000277056 0.0000791974 -0.0004615558
Norm of the Cartesian gradient ... 0.0030059352
RMS gradient ... 0.0003787122
MAX gradient ... 0.0012841542
-------
TIMINGS
-------
Total SCF gradient time .... 12.315 sec
Densities .... 0.001 sec ( 0.0%)
One electron gradient .... 0.436 sec ( 3.5%)
RI-J Coulomb gradient .... 2.480 sec ( 20.1%)
XC gradient .... 9.367 sec ( 76.1%)
Maximum memory used throughout the entire SCFGRAD-calculation: 35.6 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 .... 21
Number of internal coordinates .... 105
Current Energy .... -639.914531021 Eh
Current gradient norm .... 0.003005935 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 .... 0.997221493
Lowest eigenvalues of augmented Hessian:
-0.000071279 0.005908640 0.014722338 0.016882899 0.017331451
Length of the computed step .... 0.074701147
The final length of the internal step .... 0.074701147
Converting the step to Cartesian space:
Initial RMS(Int)= 0.0072900855
Transforming coordinates:
Iter 0: RMS(Cart)= 0.0137166213 RMS(Int)= 1.4989917853
done
Storing new coordinates .... done
The predicted energy change is .... -0.000035839
Previously predicted energy change .... -0.000060028
Actually observed energy change .... -0.000053579
Ratio of predicted to observed change .... 0.892568928
New trust radius .... 0.700000000
.--------------------.
----------------------|Geometry convergence|-------------------------
Item value Tolerance Converged
---------------------------------------------------------------------
Energy change -0.0000535792 0.0000050000 NO
RMS gradient 0.0002046060 0.0001000000 NO
MAX gradient 0.0005090734 0.0003000000 NO
RMS step 0.0072900855 0.0020000000 NO
MAX step 0.0329232500 0.0040000000 NO
-------------------------------------------------------------------------
........................................................
Max(Bonds) 0.0006 Max(Angles) 0.23
Max(Dihed) 1.89 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) 1.4167 0.000334 -0.0002 1.4166
2. B(N 2,C 1) 1.3951 0.000222 0.0005 1.3956
3. B(C 3,N 0) 1.4283 0.000192 -0.0003 1.4280
4. B(C 4,C 3) 1.4415 0.000252 -0.0002 1.4413
5. B(C 5,C 4) 1.3942 0.000168 0.0001 1.3943
6. B(C 5,N 2) 1.3732 0.000271 0.0002 1.3734
7. B(N 6,C 4) 1.3879 0.000509 -0.0006 1.3873
8. B(C 7,N 6) 1.3669 0.000027 0.0001 1.3670
9. B(N 8,C 7) 1.3365 0.000244 0.0000 1.3365
10. B(N 8,C 5) 1.3589 0.000497 -0.0004 1.3585
11. B(O 10,C 1) 1.2232 -0.000330 0.0000 1.2233
12. B(O 11,C 3) 1.2318 -0.000387 0.0001 1.2318
13. B(C 12,H 9) 1.1056 -0.000140 -0.0003 1.1053
14. B(C 12,N 6) 1.4534 -0.000046 0.0001 1.4535
15. B(C 13,N 0) 1.4610 0.000414 -0.0004 1.4606
16. B(H 14,C 7) 1.0983 -0.000012 -0.0001 1.0982
17. B(H 15,C 13) 1.1042 -0.000099 0.0002 1.1044
18. B(H 16,C 13) 1.1098 -0.000058 -0.0001 1.1097
19. B(H 17,C 13) 1.1037 -0.000047 -0.0000 1.1037
20. B(H 18,C 12) 1.1055 0.000198 0.0005 1.1060
21. B(H 19,C 12) 1.1087 0.000087 -0.0000 1.1086
22. B(H 20,N 2) 1.0215 0.000152 -0.0002 1.0213
23. A(C 1,N 0,C 3) 127.37 0.000165 -0.10 127.27
24. A(C 3,N 0,C 13) 116.93 -0.000362 0.18 117.11
25. A(C 1,N 0,C 13) 115.69 0.000196 -0.01 115.68
26. A(N 0,C 1,N 2) 115.31 -0.000380 0.23 115.54
27. A(N 0,C 1,O 10) 122.49 0.000190 -0.08 122.40
28. A(N 2,C 1,O 10) 122.20 0.000188 -0.09 122.11
29. A(C 1,N 2,C 5) 122.28 0.000348 -0.14 122.14
30. A(C 5,N 2,H 20) 121.06 -0.000361 0.15 121.21
31. A(C 1,N 2,H 20) 116.62 0.000007 -0.01 116.61
32. A(C 4,C 3,O 11) 126.73 0.000166 -0.07 126.66
33. A(N 0,C 3,C 4) 111.21 0.000048 0.04 111.26
34. A(N 0,C 3,O 11) 122.06 -0.000217 0.01 122.06
35. A(C 3,C 4,N 6) 131.48 0.000162 -0.03 131.45
36. A(C 3,C 4,C 5) 123.68 -0.000058 0.02 123.70
37. A(C 5,C 4,N 6) 104.83 -0.000104 0.01 104.84
38. A(N 2,C 5,C 4) 120.13 -0.000126 0.07 120.20
39. A(C 4,C 5,N 8) 112.13 -0.000048 -0.02 112.11
40. A(N 2,C 5,N 8) 127.73 0.000174 -0.04 127.69
41. A(C 7,N 6,C 12) 128.03 0.000026 -0.01 128.02
42. A(C 4,N 6,C 12) 126.12 -0.000185 -0.01 126.11
43. A(C 4,N 6,C 7) 105.81 0.000160 0.02 105.83
44. A(N 6,C 7,N 8) 113.68 -0.000082 -0.05 113.63
45. A(N 8,C 7,H 14) 124.94 0.000049 0.06 125.01
46. A(N 6,C 7,H 14) 121.38 0.000034 -0.01 121.36
47. A(C 5,N 8,C 7) 103.55 0.000073 0.04 103.58
48. A(N 6,C 12,H 18) 109.70 -0.000088 -0.11 109.58
49. A(N 6,C 12,H 9) 108.86 -0.000398 0.13 108.99
50. A(H 18,C 12,H 19) 107.97 0.000277 -0.06 107.92
51. A(H 9,C 12,H 19) 109.39 0.000104 0.05 109.44
52. A(N 6,C 12,H 19) 110.76 -0.000068 -0.05 110.72
53. A(H 9,C 12,H 18) 110.16 0.000182 0.02 110.18
54. A(H 16,C 13,H 17) 108.68 -0.000316 0.12 108.80
55. A(H 15,C 13,H 17) 111.90 0.000061 0.01 111.91
56. A(N 0,C 13,H 17) 107.91 0.000246 -0.03 107.88
57. A(H 15,C 13,H 16) 108.22 0.000026 -0.04 108.18
58. A(N 0,C 13,H 16) 111.00 0.000242 -0.12 110.88
59. A(N 0,C 13,H 15) 109.15 -0.000254 0.06 109.21
60. D(O 10,C 1,N 0,C 3) -179.08 -0.000226 -0.46 -179.54
61. D(N 2,C 1,N 0,C 3) 1.57 0.000067 -1.08 0.49
62. D(O 10,C 1,N 0,C 13) -0.31 -0.000285 0.66 0.35
63. D(N 2,C 1,N 0,C 13) -179.66 0.000009 0.05 -179.61
64. D(H 20,N 2,C 1,N 0) -179.26 0.000014 0.29 -178.97
65. D(H 20,N 2,C 1,O 10) 1.39 0.000307 -0.33 1.06
66. D(C 5,N 2,C 1,O 10) 179.07 0.000142 0.04 179.11
67. D(C 5,N 2,C 1,N 0) -1.57 -0.000150 0.65 -0.92
68. D(O 11,C 3,N 0,C 13) 0.06 -0.000403 0.52 0.58
69. D(O 11,C 3,N 0,C 1) 178.81 -0.000457 1.64 180.46
70. D(C 4,C 3,N 0,C 1) -0.79 0.000062 0.84 0.05
71. D(C 4,C 3,N 0,C 13) -179.54 0.000115 -0.29 -179.83
72. D(N 6,C 4,C 3,N 0) 179.82 -0.000271 0.34 180.16
73. D(C 5,C 4,C 3,O 11) -179.59 0.000417 -1.09 -180.68
74. D(C 5,C 4,C 3,N 0) -0.01 -0.000133 -0.22 -0.23
75. D(N 6,C 4,C 3,O 11) 0.24 0.000279 -0.53 -0.29
76. D(N 8,C 5,C 4,N 6) 0.24 0.000193 -0.26 -0.02
77. D(N 2,C 5,C 4,N 6) -179.94 0.000173 -0.52 -180.46
78. D(N 2,C 5,C 4,C 3) -0.08 0.000066 -0.08 -0.16
79. D(N 8,C 5,N 2,H 20) -1.70 -0.000092 -0.06 -1.77
80. D(N 8,C 5,N 2,C 1) -179.29 0.000070 -0.42 -179.71
81. D(N 8,C 5,C 4,C 3) -179.89 0.000086 0.17 -179.72
82. D(C 4,C 5,N 2,H 20) 178.52 -0.000068 0.23 178.75
83. D(C 4,C 5,N 2,C 1) 0.93 0.000094 -0.13 0.80
84. D(C 12,N 6,C 4,C 5) 177.62 -0.000123 0.25 177.87
85. D(C 12,N 6,C 4,C 3) -2.23 -0.000004 -0.23 -2.46
86. D(C 7,N 6,C 4,C 5) -0.13 -0.000171 0.25 0.11
87. D(C 7,N 6,C 4,C 3) -179.98 -0.000052 -0.24 -180.22
88. D(H 14,C 7,N 6,C 4) -179.63 0.000114 -0.21 -179.85
89. D(N 8,C 7,N 6,C 12) -177.71 0.000060 -0.15 -177.86
90. D(N 8,C 7,N 6,C 4) -0.01 0.000104 -0.13 -0.14
91. D(H 14,C 7,N 6,C 12) 2.67 0.000071 -0.23 2.44
92. D(C 5,N 8,C 7,H 14) 179.76 0.000003 0.04 179.81
93. D(C 5,N 8,C 7,N 6) 0.16 0.000014 -0.04 0.12
94. D(C 7,N 8,C 5,C 4) -0.25 -0.000130 0.19 -0.06
95. D(C 7,N 8,C 5,N 2) 179.96 -0.000108 0.47 180.42
96. D(H 19,C 12,N 6,C 4) -73.92 -0.000217 0.23 -73.69
97. D(H 18,C 12,N 6,C 7) -137.57 0.000088 0.08 -137.49
98. D(H 18,C 12,N 6,C 4) 45.17 0.000028 0.06 45.23
99. D(H 9,C 12,N 6,C 7) -16.97 0.000012 0.12 -16.85
100. D(H 9,C 12,N 6,C 4) 165.77 -0.000048 0.10 165.87
101. D(H 17,C 13,N 0,C 1) 159.26 -0.000092 0.83 160.09
102. D(H 16,C 13,N 0,C 3) 97.15 -0.000230 1.89 99.04
103. D(H 16,C 13,N 0,C 1) -81.75 -0.000184 0.87 -80.88
104. D(H 15,C 13,N 0,C 3) -143.65 -0.000211 1.81 -141.84
105. D(H 15,C 13,N 0,C 1) 37.45 -0.000165 0.80 38.24
----------------------------------------------------------------------------
Geometry step timings:
Preparation and reading OPT file: 0.000 s ( 0.568 %)
Internal coordinates : 0.000 s ( 0.647 %)
B/P matrices and projection : 0.004 s (59.277 %)
Hessian update/contruction : 0.000 s ( 6.695 %)
Making the step : 0.001 s (17.038 %)
Converting the step to Cartesian: 0.000 s ( 2.179 %)
Storing new data : 0.000 s ( 0.916 %)
Checking convergence : 0.000 s ( 0.979 %)
Final printing : 0.001 s (11.669 %)
Total time : 0.006 s
Time for energy+gradient : 31.330 s
Time for complete geometry iter : 31.366 s
*************************************************************
* GEOMETRY OPTIMIZATION CYCLE 7 *
*************************************************************
---------------------------------
CARTESIAN COORDINATES (ANGSTROEM)
---------------------------------
N 1.540287 0.664081 -0.133186
C 1.708859 -0.734455 -0.282690
N 0.535392 -1.488686 -0.243554
C 0.314741 1.371048 0.060414
C -0.809247 0.469361 0.092937
C -0.696692 -0.912702 -0.052929
N -2.167804 0.700401 0.253090
C -2.764209 -0.528348 0.196299
N -1.903350 -1.533538 0.009577
H -3.884121 1.896183 0.318498
O 2.807750 -1.249374 -0.436632
O 0.277602 2.597286 0.171455
C -2.795708 1.990348 0.486266
C 2.765438 1.457779 -0.182521
H -3.852336 -0.640606 0.293591
H 3.443515 1.032554 -0.943444
H 3.288237 1.439523 0.796177
H 2.485202 2.499336 -0.416654
H -2.366931 2.741366 -0.203171
H -2.610672 2.334803 1.523660
H 0.638573 -2.500746 -0.333393
----------------------------
CARTESIAN COORDINATES (A.U.)
----------------------------
NO LB ZA FRAG MASS X Y Z
0 N 7.0000 0 14.007 2.910721 1.254932 -0.251684
1 C 6.0000 0 12.011 3.229275 -1.387918 -0.534207
2 N 7.0000 0 14.007 1.011745 -2.813208 -0.460251
3 C 6.0000 0 12.011 0.594774 2.590905 0.114167
4 C 6.0000 0 12.011 -1.529255 0.886964 0.175626
5 C 6.0000 0 12.011 -1.316558 -1.724756 -0.100021
6 N 7.0000 0 14.007 -4.096557 1.323566 0.478271
7 C 6.0000 0 12.011 -5.223597 -0.998434 0.370952
8 N 7.0000 0 14.007 -3.596810 -2.897968 0.018098
9 H 1.0000 0 1.008 -7.339925 3.583266 0.601875
10 O 8.0000 0 15.999 5.305879 -2.360974 -0.825115
11 O 8.0000 0 15.999 0.524591 4.908160 0.324002
12 C 6.0000 0 12.011 -5.283123 3.761214 0.918909
13 C 6.0000 0 12.011 5.225921 2.754803 -0.344915
14 H 1.0000 0 1.008 -7.279860 -1.210570 0.554807
15 H 1.0000 0 1.008 6.507301 1.951245 -1.782851
16 H 1.0000 0 1.008 6.213868 2.720305 1.504557
17 H 1.0000 0 1.008 4.696351 4.723061 -0.787362
18 H 1.0000 0 1.008 -4.472851 5.180431 -0.383938
19 H 1.0000 0 1.008 -4.933455 4.412139 2.879301
20 H 1.0000 0 1.008 1.206728 -4.725726 -0.630021
--------------------------------
INTERNAL COORDINATES (ANGSTROEM)
--------------------------------
N 0 0 0 0.000000000000 0.00000000 0.00000000
C 1 0 0 1.416570193232 0.00000000 0.00000000
N 2 1 0 1.395499727933 115.50355840 0.00000000
C 1 2 3 1.428021713142 127.24321332 0.50006014
C 4 1 2 1.441334411643 111.26025662 0.05625554
C 3 2 1 1.373363895408 122.11427962 359.07618507
N 5 4 1 1.387337824666 131.45787415 180.15005610
C 7 5 4 1.367021576708 105.82759881 179.76664804
N 8 7 5 1.336543980736 113.62874155 359.85243420
H 7 5 4 2.092824514665 154.40150973 13.92284714
O 2 1 3 1.223275096132 122.39529688 179.96223010
O 4 1 2 1.231815994848 122.06773193 180.46702603
C 10 7 5 1.105285171448 41.04846633 332.84825037
C 1 2 3 1.460611276440 115.66456414 180.39132012
H 8 7 5 1.098220535802 121.36369303 180.15575965
H 14 1 2 1.104358421658 109.21179231 38.24772148
H 14 1 2 1.109730845603 110.88116872 279.12777379
H 14 1 2 1.103717674847 107.87796171 160.08742657
H 13 10 7 1.105984011997 110.18201326 120.27548104
H 13 10 7 1.108636877379 109.44243256 238.78562829
H 3 2 1 1.021266018913 116.62684474 181.03069626
---------------------------
INTERNAL COORDINATES (A.U.)
---------------------------
N 0 0 0 0.000000000000 0.00000000 0.00000000
C 1 0 0 2.676929714685 0.00000000 0.00000000
N 2 1 0 2.637112305756 115.50355840 0.00000000
C 1 2 3 2.698569951132 127.24321332 0.50006014
C 4 1 2 2.723727305401 111.26025662 0.05625554
C 3 2 1 2.595281644536 122.11427962 359.07618507
N 5 4 1 2.621688543849 131.45787415 180.15005610
C 7 5 4 2.583296399139 105.82759881 179.76664804
N 8 7 5 2.525702089532 113.62874155 359.85243420
H 7 5 4 3.954865179074 154.40150973 13.92284714
O 2 1 3 2.311654918136 122.39529688 179.96223010
O 4 1 2 2.327794877646 122.06773193 180.46702603
C 10 7 5 2.088686273921 41.04846633 332.84825037
C 1 2 3 2.760155300589 115.66456414 180.39132012
H 8 7 5 2.075336047314 121.36369303 180.15575965
H 14 1 2 2.086934970624 109.21179231 38.24772148
H 14 1 2 2.097087380555 110.88116872 279.12777379
H 14 1 2 2.085724134628 107.87796171 160.08742657
H 13 10 7 2.090006891170 110.18201326 120.27548104
H 13 10 7 2.095020080212 109.44243256 238.78562829
H 3 2 1 1.929913085626 116.62684474 181.03069626
------------------------------------------------------------------------------
___
/ \ - 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 ... 21
Number of basis functions ... 222
Number of shells ... 102
Maximum angular momentum ... 2
Integral batch strategy ... SHARK/LIBINT Hybrid
RI-J (if used) integral strategy ... SPLIT-RIJ (Revised 2003 algorithm where possible)
Printlevel ... 1
Contraction scheme used ... SEGMENTED contraction
Prescreening option ... SCHWARTZ
Thresh ... 2.500e-11
Tcut ... 2.500e-12
Tpresel ... 2.500e-12
Coulomb Range Separation ... NOT USED
Exchange Range Separation ... NOT USED
Multipole approximations ... NOT USED
Finite Nucleus Model ... NOT USED
CABS basis ... NOT available
Auxiliary Coulomb fitting basis ... AVAILABLE
# of basis functions in Aux-J ... 725
# of shells in Aux-J ... 235
Maximum angular momentum in Aux-J ... 4
Auxiliary J/K fitting basis ... NOT available
Auxiliary Correlation fitting basis ... NOT available
Auxiliary 'external' fitting basis ... NOT available
Checking pre-screening integrals ... done ( 0.0 sec) Dimension = 102
=> SHARK Basis and OBASIS are compatible. Storing Pre-screening
Shell pair information
Shell pair cut-off parameter TPreSel ... 2.5e-12
Total number of shell pairs ... 5253
Shell pairs after pre-screening ... 4573
Total number of primitive shell pairs ... 19499
Primitive shell pairs kept ... 11756
la=0 lb=0: 1338 shell pairs
la=1 lb=0: 1647 shell pairs
la=1 lb=1: 531 shell pairs
la=2 lb=0: 594 shell pairs
la=2 lb=1: 384 shell pairs
la=2 lb=2: 79 shell pairs
Checking whether 4 symmetric matrices of dimension 222 fit in memory
:Max Core in MB = 4096.00
MB in use = 9.62
MB left = 4086.38
MB needed = 0.76
Data fit in memory = YES
Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.0 sec)
Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 806.242898263666 Eh
Diagonalization of the overlap matrix:
Smallest eigenvalue ... 6.152e-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 ... 0.009 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 ... 103865
Total number of batches ... 1634
Average number of points per batch ... 63
Average number of grid points per atom ... 4946
Grids setup in 1.1 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: 44.1 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: 15.9 MB
----------------------------------------D-I-I-S--------------------------------------------
Iteration Energy (Eh) Delta-E RMSDP MaxDP DIISErr Damp Time(sec)
-------------------------------------------------------------------------------------------
*** Starting incremental Fock matrix formation ***
1 -639.8887950690590287 0.00e+00 7.06e-05 2.03e-03 7.12e-03 0.700 1.7
2 -639.8889059228484939 -1.11e-04 6.68e-05 1.89e-03 5.52e-03 0.700 1.4
***Turning on AO-DIIS***
3 -639.8889908444394905 -8.49e-05 5.15e-05 1.47e-03 4.02e-03 0.700 1.5
*** Initializing SOSCF ***
---------------------------------------S-O-S-C-F--------------------------------------
Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec)
--------------------------------------------------------------------------------------
4 -639.8890508709408778 -6.00e-05 1.26e-04 3.58e-03 2.86e-03 1.3
*** Restarting incremental Fock matrix formation ***
5 -639.8891911295173713 -1.40e-04 1.02e-05 3.41e-04 4.42e-05 1.9
6 -639.8891909415045802 1.88e-07 6.88e-06 2.88e-04 1.43e-04 1.5
7 -639.8891912405177891 -2.99e-07 4.30e-06 1.00e-04 1.89e-05 1.5
8 -639.8891912306022505 9.92e-09 2.53e-06 9.82e-05 2.44e-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 : -639.88919125252448 Eh -17412.27012 eV
Components:
Nuclear Repulsion : 806.24289826366601 Eh 21938.98462 eV
Electronic Energy : -1446.13208951619049 Eh -39351.25473 eV
One Electron Energy: -2470.46786890850899 Eh -67224.84836 eV
Two Electron Energy: 1024.33577939231850 Eh 27873.59362 eV
Virial components:
Potential Energy : -1273.72431615093365 Eh -34659.80071 eV
Kinetic Energy : 633.83512489840905 Eh 17247.53060 eV
Virial Ratio : 2.00955148447333
DFT components:
N(Alpha) : 47.000016805072 electrons
N(Beta) : 47.000016805072 electrons
N(Total) : 94.000033610143 electrons
E(X) : -81.785427917699 Eh
E(C) : -3.209101054228 Eh
E(XC) : -84.994528971927 Eh
---------------
SCF CONVERGENCE
---------------
Last Energy change ... -9.9155e-09 Tolerance : 1.0000e-08
Last MAX-Density change ... 9.8187e-05 Tolerance : 1.0000e-07
Last RMS-Density change ... 2.5256e-06 Tolerance : 5.0000e-09
Last DIIS Error ... 2.8597e-03 Tolerance : 5.0000e-07
Last Orbital Gradient ... 2.4357e-05 Tolerance : 1.0000e-05
Last Orbital Rotation ... 5.4464e-05 Tolerance : 1.0000e-05
Total SCF time: 0 days 0 hours 0 min 13 sec
Finished LeanSCF after 13.7 sec
Maximum memory used throughout the entire LEANSCF-calculation: 24.7 MB
-------------------------------------------------------------------------------
DFT DISPERSION CORRECTION
DFTD4 V3.4.0
-------------------------------------------------------------------------------
------------------------- ----------------
Dispersion correction -0.025377789
------------------------- ----------------
------------------------- --------------------
FINAL SINGLE POINT ENERGY -639.914569041160
------------------------- --------------------
------------------------------------------------------------------------------
ORCA SCF GRADIENT CALCULATION
------------------------------------------------------------------------------
Nuc. rep. gradient (SHARK) ... done ( 0.0 sec)
HCore & Overlap gradient (SHARK) ... done ( 0.4 sec)
Split-RIJ-J gradient (SHARK) ... done ( 2.5 sec)
XC gradient ... done ( 9.4 sec)
Dispersion correction ... done ( 0.0 sec)
-------------------
DISPERSION GRADIENT
-------------------
1 N : 0.000335617 0.000125346 -0.000023027
2 C : 0.000339567 -0.000239361 -0.000058359
3 N : 0.000145440 -0.000393030 -0.000057634
4 C : 0.000172255 0.000346954 0.000010223
5 C : -0.000345532 -0.000104207 0.000022980
6 C : -0.000545103 -0.000182011 0.000037474
7 N : -0.000343678 -0.000018404 0.000031861
8 C : 0.000065953 -0.000160759 -0.000024303
9 N : -0.000295823 -0.000387372 -0.000009236
10 H : -0.000078344 0.000074958 0.000010126
11 O : 0.000347351 -0.000274845 -0.000065443
12 O : 0.000134354 0.000518505 0.000021830
13 C : -0.000400512 0.000366211 0.000087222
14 C : 0.000419639 0.000259346 -0.000018099
15 H : -0.000088400 -0.000060337 0.000002066
16 H : 0.000092738 0.000030502 -0.000023143
17 H : 0.000104724 0.000052848 0.000031315
18 H : 0.000067673 0.000073310 -0.000008290
19 H : -0.000086847 0.000098520 -0.000002337
20 H : -0.000091938 0.000089177 0.000057894
21 H : 0.000050865 -0.000215353 -0.000023122
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 ... 0.0016317672
RMS gradient ... 0.0002055833
MAX gradient ... 0.0005451032
------------------
CARTESIAN GRADIENT
------------------
1 N : 0.000522732 0.000220626 0.000461555
2 C : 0.000345739 0.000098278 -0.000741090
3 N : 0.000095096 -0.000773983 -0.000487132
4 C : -0.000093795 0.000199742 0.000656253
5 C : -0.000154147 0.000378245 -0.000347335
6 C : 0.000066056 0.000041515 0.000246497
7 N : 0.000075972 -0.000165777 0.000050129
8 C : -0.000654117 -0.000019131 0.000027988
9 N : 0.000153565 -0.000003670 0.000094873
10 H : 0.000264564 -0.000049510 0.000002492
11 O : -0.000485497 0.000100583 0.000116642
12 O : 0.000181648 -0.000480807 -0.000228268
13 C : -0.000624876 0.000074208 0.000308975
14 C : 0.000041268 0.000290408 -0.000474839
15 H : 0.000035597 0.000085455 -0.000055574
16 H : -0.000112644 -0.000272248 0.000180836
17 H : -0.000193444 0.000352484 0.000044408
18 H : 0.000240987 0.000038637 0.000171373
19 H : 0.000314757 0.000108269 -0.000436946
20 H : 0.000051268 -0.000179318 0.000114373
21 H : -0.000070730 -0.000044004 0.000294790
Difference to translation invariance:
: 0.0000000000 -0.0000000000 0.0000000000
Difference to rotation invariance:
: -0.0000745978 0.0000968271 -0.0004626790
Norm of the Cartesian gradient ... 0.0023807760
RMS gradient ... 0.0002999496
MAX gradient ... 0.0007739829
-------
TIMINGS
-------
Total SCF gradient time .... 12.327 sec
Densities .... 0.001 sec ( 0.0%)
One electron gradient .... 0.423 sec ( 3.4%)
RI-J Coulomb gradient .... 2.480 sec ( 20.1%)
XC gradient .... 9.393 sec ( 76.2%)
Maximum memory used throughout the entire SCFGRAD-calculation: 35.6 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 .... 21
Number of internal coordinates .... 105
Current Energy .... -639.914569041 Eh
Current gradient norm .... 0.002380776 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 .... 0.998226211
Lowest eigenvalues of augmented Hessian:
-0.000035489 0.004568514 0.013651103 0.016948931 0.017288395
Length of the computed step .... 0.059640929
The final length of the internal step .... 0.059640929
Converting the step to Cartesian space:
Initial RMS(Int)= 0.0058203586
Transforming coordinates:
Iter 0: RMS(Cart)= 0.0101053776 RMS(Int)= 0.6129038658
done
Storing new coordinates .... done
The predicted energy change is .... -0.000017808
Previously predicted energy change .... -0.000035839
Actually observed energy change .... -0.000038020
Ratio of predicted to observed change .... 1.060867014
New trust radius .... 0.700000000
.--------------------.
----------------------|Geometry convergence|-------------------------
Item value Tolerance Converged
---------------------------------------------------------------------
Energy change -0.0000380199 0.0000050000 NO
RMS gradient 0.0001865449 0.0001000000 NO
MAX gradient 0.0005038873 0.0003000000 NO
RMS step 0.0058203586 0.0020000000 NO
MAX step 0.0262623523 0.0040000000 NO
-------------------------------------------------------------------------
........................................................
Max(Bonds) 0.0007 Max(Angles) 0.13
Max(Dihed) 1.50 Max(Improp) 0.00
---------------------------------------------------------------------
The optimization has not yet converged - more geometry cycles are needed
---------------------------------------------------------------------------
Redundant Internal Coordinates
(Angstroem and degrees)
Definition Value dE/dq Step New-Value
----------------------------------------------------------------------------
1. B(C 1,N 0) 1.4166 0.000384 -0.0005 1.4161
2. B(N 2,C 1) 1.3955 0.000482 -0.0003 1.3952
3. B(C 3,N 0) 1.4280 0.000019 -0.0001 1.4279
4. B(C 4,C 3) 1.4413 0.000183 -0.0002 1.4411
5. B(C 5,C 4) 1.3943 0.000176 -0.0001 1.3942
6. B(C 5,N 2) 1.3734 0.000345 -0.0002 1.3731
7. B(N 6,C 4) 1.3873 0.000135 -0.0003 1.3870
8. B(C 7,N 6) 1.3670 0.000079 0.0000 1.3670
9. B(N 8,C 7) 1.3365 0.000259 -0.0002 1.3364
10. B(N 8,C 5) 1.3584 0.000187 -0.0003 1.3581
11. B(O 10,C 1) 1.2233 -0.000493 0.0003 1.2236
12. B(O 11,C 3) 1.2318 -0.000504 0.0003 1.2321
13. B(C 12,H 9) 1.1053 -0.000254 0.0002 1.1055
14. B(C 12,N 6) 1.4535 -0.000056 -0.0000 1.4535
15. B(C 13,N 0) 1.4606 0.000210 -0.0004 1.4602
16. B(H 14,C 7) 1.0982 -0.000050 0.0000 1.0983
17. B(H 15,C 13) 1.1044 -0.000092 0.0002 1.1046
18. B(H 16,C 13) 1.1097 -0.000057 0.0000 1.1098
19. B(H 17,C 13) 1.1037 -0.000057 0.0001 1.1038
20. B(H 18,C 12) 1.1060 0.000465 -0.0007 1.1053
21. B(H 19,C 12) 1.1086 0.000058 -0.0001 1.1086
22. B(H 20,N 2) 1.0213 0.000010 -0.0001 1.0212
23. A(C 1,N 0,C 3) 127.24 -0.000296 -0.03 127.21
24. A(C 3,N 0,C 13) 117.09 -0.000048 0.07 117.16
25. A(C 1,N 0,C 13) 115.66 0.000344 -0.07 115.59
26. A(N 0,C 1,N 2) 115.50 0.000246 0.03 115.54
27. A(N 0,C 1,O 10) 122.40 0.000001 -0.04 122.35
28. A(N 2,C 1,O 10) 122.10 -0.000247 -0.01 122.09
29. A(C 1,N 2,C 5) 122.11 -0.000251 -0.05 122.07
30. A(C 5,N 2,H 20) 121.23 0.000031 0.08 121.30
31. A(C 1,N 2,H 20) 116.63 0.000218 -0.02 116.61
32. A(C 4,C 3,O 11) 126.67 0.000079 -0.03 126.64
33. A(N 0,C 3,C 4) 111.26 0.000264 -0.01 111.25
34. A(N 0,C 3,O 11) 122.07 -0.000344 0.05 122.12
35. A(C 3,C 4,N 6) 131.46 0.000087 -0.02 131.43
36. A(C 3,C 4,C 5) 123.70 -0.000034 0.01 123.71
37. A(C 5,C 4,N 6) 104.84 -0.000052 0.01 104.86
38. A(N 2,C 5,C 4) 120.18 0.000073 0.01 120.18
39. A(C 4,C 5,N 8) 112.12 -0.000102 0.00 112.12
40. A(N 2,C 5,N 8) 127.71 0.000028 -0.01 127.70
41. A(C 7,N 6,C 12) 128.02 -0.000019 -0.01 128.01
42. A(C 4,N 6,C 12) 126.11 -0.000214 0.03 126.14
43. A(C 4,N 6,C 7) 105.83 0.000233 -0.02 105.81
44. A(N 6,C 7,N 8) 113.63 -0.000271 0.01 113.64
45. A(N 8,C 7,H 14) 125.01 0.000208 -0.01 125.00
46. A(N 6,C 7,H 14) 121.36 0.000063 -0.01 121.36
47. A(C 5,N 8,C 7) 103.58 0.000192 -0.01 103.57
48. A(N 6,C 12,H 18) 109.58 -0.000360 0.03 109.61
49. A(N 6,C 12,H 9) 108.99 -0.000024 0.07 109.07
50. A(H 18,C 12,H 19) 107.92 0.000294 -0.10 107.82
51. A(H 9,C 12,H 19) 109.44 0.000132 -0.00 109.44
52. A(N 6,C 12,H 19) 110.72 -0.000203 0.02 110.74
53. A(H 9,C 12,H 18) 110.18 0.000165 -0.02 110.16
54. A(H 16,C 13,H 17) 108.80 -0.000345 0.13 108.93
55. A(H 15,C 13,H 17) 111.91 0.000130 -0.05 111.86
56. A(N 0,C 13,H 17) 107.88 0.000406 -0.09 107.79
57. A(H 15,C 13,H 16) 108.18 0.000136 -0.04 108.14
58. A(N 0,C 13,H 16) 110.88 0.000014 -0.04 110.84
59. A(N 0,C 13,H 15) 109.21 -0.000343 0.09 109.30
60. D(O 10,C 1,N 0,C 3) -179.54 0.000024 -0.21 -179.75
61. D(N 2,C 1,N 0,C 3) 0.50 -0.000118 -0.09 0.41
62. D(O 10,C 1,N 0,C 13) 0.35 0.000122 -0.02 0.33
63. D(N 2,C 1,N 0,C 13) -179.61 -0.000019 0.11 -179.50
64. D(H 20,N 2,C 1,N 0) -178.97 0.000201 -0.53 -179.50
65. D(H 20,N 2,C 1,O 10) 1.07 0.000060 -0.40 0.67
66. D(C 5,N 2,C 1,O 10) 179.11 -0.000031 0.08 179.19
67. D(C 5,N 2,C 1,N 0) -0.92 0.000110 -0.05 -0.97
68. D(O 11,C 3,N 0,C 13) 0.58 0.000050 0.15 0.73
69. D(O 11,C 3,N 0,C 1) -179.53 0.000150 0.34 -179.19
70. D(C 4,C 3,N 0,C 1) 0.06 0.000008 0.29 0.35
71. D(C 4,C 3,N 0,C 13) -179.83 -0.000092 0.10 -179.73
72. D(N 6,C 4,C 3,N 0) -179.85 0.000064 0.05 -179.80
73. D(C 5,C 4,C 3,O 11) 179.33 -0.000031 -0.44 178.89
74. D(C 5,C 4,C 3,N 0) -0.24 0.000121 -0.39 -0.63
75. D(N 6,C 4,C 3,O 11) -0.28 -0.000087 0.00 -0.28
76. D(N 8,C 5,C 4,N 6) -0.03 -0.000044 -0.06 -0.09
77. D(N 2,C 5,C 4,N 6) 179.54 -0.000091 -0.04 179.49
78. D(N 2,C 5,C 4,C 3) -0.16 -0.000135 0.30 0.13
79. D(N 8,C 5,N 2,H 20) -1.76 -0.000143 0.46 -1.31
80. D(N 8,C 5,N 2,C 1) -179.72 -0.000050 -0.03 -179.75
81. D(N 8,C 5,C 4,C 3) -179.73 -0.000088 0.28 -179.45
82. D(C 4,C 5,N 2,H 20) 178.75 -0.000087 0.43 179.18
83. D(C 4,C 5,N 2,C 1) 0.79 0.000005 -0.06 0.74
84. D(C 12,N 6,C 4,C 5) 177.87 0.000020 0.10 177.97
85. D(C 12,N 6,C 4,C 3) -2.46 0.000069 -0.28 -2.74
86. D(C 7,N 6,C 4,C 5) 0.10 0.000005 0.14 0.24
87. D(C 7,N 6,C 4,C 3) 179.77 0.000053 -0.24 179.53
88. D(H 14,C 7,N 6,C 4) -179.84 0.000030 -0.17 -180.02
89. D(N 8,C 7,N 6,C 12) -177.86 0.000027 -0.14 -178.00
90. D(N 8,C 7,N 6,C 4) -0.15 0.000037 -0.18 -0.33
91. D(H 14,C 7,N 6,C 12) 2.44 0.000020 -0.13 2.31
92. D(C 5,N 8,C 7,H 14) 179.81 -0.000056 0.14 179.95
93. D(C 5,N 8,C 7,N 6) 0.13 -0.000063 0.14 0.27
94. D(C 7,N 8,C 5,C 4) -0.06 0.000065 -0.05 -0.11
95. D(C 7,N 8,C 5,N 2) -179.58 0.000116 -0.07 -179.65
96. D(H 19,C 12,N 6,C 4) -73.69 -0.000022 0.17 -73.53
97. D(H 18,C 12,N 6,C 7) -137.49 0.000012 0.03 -137.47
98. D(H 18,C 12,N 6,C 4) 45.23 -0.000011 0.07 45.30
99. D(H 9,C 12,N 6,C 7) -16.85 -0.000021 0.06 -16.78
100. D(H 9,C 12,N 6,C 4) 165.87 -0.000044 0.11 165.99
101. D(H 17,C 13,N 0,C 1) 160.09 -0.000079 1.25 161.34
102. D(H 16,C 13,N 0,C 3) 99.03 -0.000153 1.50 100.54
103. D(H 16,C 13,N 0,C 1) -80.87 -0.000241 1.33 -79.54
104. D(H 15,C 13,N 0,C 3) -141.85 -0.000192 1.49 -140.36
105. D(H 15,C 13,N 0,C 1) 38.25 -0.000280 1.32 39.56
----------------------------------------------------------------------------
Geometry step timings:
Preparation and reading OPT file: 0.000 s ( 0.860 %)
Internal coordinates : 0.000 s ( 1.017 %)
B/P matrices and projection : 0.001 s (32.516 %)
Hessian update/contruction : 0.000 s (10.248 %)
Making the step : 0.001 s (29.022 %)
Converting the step to Cartesian: 0.000 s ( 4.381 %)
Storing new data : 0.000 s ( 1.591 %)
Checking convergence : 0.000 s ( 1.669 %)
Final printing : 0.001 s (18.696 %)
Total time : 0.004 s
Time for energy+gradient : 27.627 s
Time for complete geometry iter : 27.669 s
*************************************************************
* GEOMETRY OPTIMIZATION CYCLE 8 *
*************************************************************
---------------------------------
CARTESIAN COORDINATES (ANGSTROEM)
---------------------------------
N 1.540085 0.664458 -0.130596
C 1.708613 -0.733789 -0.278287
N 0.535889 -1.488624 -0.240121
C 0.314063 1.371556 0.058800
C -0.808936 0.469196 0.095548
C -0.696156 -0.912657 -0.050865
N -2.167456 0.700459 0.253083
C -2.763351 -0.528618 0.197497
N -1.902551 -1.533505 0.010120
H -3.885017 1.896458 0.316405
O 2.808056 -1.248186 -0.432383
O 0.274907 2.598646 0.162691
C -2.796314 1.990365 0.483763
C 2.765708 1.456590 -0.181650
H -3.851365 -0.641247 0.296086
H 3.434326 1.044991 -0.958559
H 3.300698 1.419207 0.789932
H 2.482885 2.502041 -0.394676
H -2.368152 2.740449 -0.206024
H -2.610982 2.337729 1.520059
H 0.639576 -2.499904 -0.337032
----------------------------
CARTESIAN COORDINATES (A.U.)
----------------------------
NO LB ZA FRAG MASS X Y Z
0 N 7.0000 0 14.007 2.910338 1.255643 -0.246790
1 C 6.0000 0 12.011 3.228811 -1.386660 -0.525886
2 N 7.0000 0 14.007 1.012683 -2.813092 -0.453762
3 C 6.0000 0 12.011 0.593492 2.591865 0.111116
4 C 6.0000 0 12.011 -1.528667 0.886652 0.180560
5 C 6.0000 0 12.011 -1.315545 -1.724671 -0.096122
6 N 7.0000 0 14.007 -4.095898 1.323677 0.478258
7 C 6.0000 0 12.011 -5.221976 -0.998943 0.373215
8 N 7.0000 0 14.007 -3.595300 -2.897905 0.019125
9 H 1.0000 0 1.008 -7.341619 3.583786 0.597918
10 O 8.0000 0 15.999 5.306457 -2.358730 -0.817085
11 O 8.0000 0 15.999 0.519499 4.910730 0.307441
12 C 6.0000 0 12.011 -5.284267 3.761244 0.914179
13 C 6.0000 0 12.011 5.226431 2.752556 -0.343269
14 H 1.0000 0 1.008 -7.278024 -1.211782 0.559522
15 H 1.0000 0 1.008 6.489936 1.974748 -1.811415
16 H 1.0000 0 1.008 6.237414 2.681913 1.492755
17 H 1.0000 0 1.008 4.691973 4.728172 -0.745829
18 H 1.0000 0 1.008 -4.475159 5.178697 -0.389330
19 H 1.0000 0 1.008 -4.934040 4.417667 2.872495
20 H 1.0000 0 1.008 1.208623 -4.724133 -0.636899
--------------------------------
INTERNAL COORDINATES (ANGSTROEM)
--------------------------------
N 0 0 0 0.000000000000 0.00000000 0.00000000
C 1 0 0 1.416089172652 0.00000000 0.00000000
N 2 1 0 1.395175661873 115.55186832 0.00000000
C 1 2 3 1.427931354486 127.22642129 0.41352596
C 4 1 2 1.441086123484 111.24728078 0.34682532
C 3 2 1 1.373132197980 122.07455284 359.02602035
N 5 4 1 1.387039011043 131.43302391 180.19729347
C 7 5 4 1.367044619636 105.80799666 179.52700652
N 8 7 5 1.336369807533 113.63989467 359.66991930
H 7 5 4 2.093905360326 154.43153154 13.51782939
O 2 1 3 1.223570402967 122.35620029 179.83652939
O 4 1 2 1.232103047312 122.11671217 180.80440188
C 10 7 5 1.105487726879 40.99946002 333.05394300
C 1 2 3 1.460216842550 115.60115574 180.49485166
H 8 7 5 1.098262213944 121.35805173 179.97974694
H 14 1 2 1.104559623326 109.30047463 39.56368799
H 14 1 2 1.109767016684 110.83891585 280.46182485
H 14 1 2 1.103782917891 107.78761904 161.34160452
H 13 10 7 1.105329738813 110.16043953 120.34224360
H 13 10 7 1.108566390720 109.43757844 238.71508161
H 3 2 1 1.021189921109 116.60515469 180.51056224
---------------------------
INTERNAL COORDINATES (A.U.)
---------------------------
N 0 0 0 0.000000000000 0.00000000 0.00000000
C 1 0 0 2.676020717523 0.00000000 0.00000000
N 2 1 0 2.636499909653 115.55186832 0.00000000
C 1 2 3 2.698399198018 127.22642129 0.41352596
C 4 1 2 2.723258108780 111.24728078 0.34682532
C 3 2 1 2.594843799851 122.07455284 359.02602035
N 5 4 1 2.621123867936 131.43302391 180.19729347
C 7 5 4 2.583339943963 105.80799666 179.52700652
N 8 7 5 2.525372949878 113.63989467 359.66991930
H 7 5 4 3.956907681365 154.43153154 13.51782939
O 2 1 3 2.312212967179 122.35620029 179.83652939
O 4 1 2 2.328337328189 122.11671217 180.80440188
C 10 7 5 2.089069048213 40.99946002 333.05394300
C 1 2 3 2.759409928558 115.60115574 180.49485166
H 8 7 5 2.075414807589 121.35805173 179.97974694
H 14 1 2 2.087315186674 109.30047463 39.56368799
H 14 1 2 2.097155733991 110.83891585 280.46182485
H 14 1 2 2.085847426115 107.78761904 161.34160452
H 13 10 7 2.088770494035 110.16043953 120.34224360
H 13 10 7 2.094886879730 109.43757844 238.71508161
H 3 2 1 1.929769281616 116.60515469 180.51056224
------------------------------------------------------------------------------
___
/ \ - 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 ... 21
Number of basis functions ... 222
Number of shells ... 102
Maximum angular momentum ... 2
Integral batch strategy ... SHARK/LIBINT Hybrid
RI-J (if used) integral strategy ... SPLIT-RIJ (Revised 2003 algorithm where possible)
Printlevel ... 1
Contraction scheme used ... SEGMENTED contraction
Prescreening option ... SCHWARTZ
Thresh ... 2.500e-11
Tcut ... 2.500e-12
Tpresel ... 2.500e-12
Coulomb Range Separation ... NOT USED
Exchange Range Separation ... NOT USED
Multipole approximations ... NOT USED
Finite Nucleus Model ... NOT USED
CABS basis ... NOT available
Auxiliary Coulomb fitting basis ... AVAILABLE
# of basis functions in Aux-J ... 725
# of shells in Aux-J ... 235
Maximum angular momentum in Aux-J ... 4
Auxiliary J/K fitting basis ... NOT available
Auxiliary Correlation fitting basis ... NOT available
Auxiliary 'external' fitting basis ... NOT available
Checking pre-screening integrals ... done ( 0.0 sec) Dimension = 102
=> SHARK Basis and OBASIS are compatible. Storing Pre-screening
Shell pair information
Shell pair cut-off parameter TPreSel ... 2.5e-12
Total number of shell pairs ... 5253
Shell pairs after pre-screening ... 4572
Total number of primitive shell pairs ... 19499
Primitive shell pairs kept ... 11755
la=0 lb=0: 1338 shell pairs
la=1 lb=0: 1646 shell pairs
la=1 lb=1: 531 shell pairs
la=2 lb=0: 594 shell pairs
la=2 lb=1: 384 shell pairs
la=2 lb=2: 79 shell pairs
Checking whether 4 symmetric matrices of dimension 222 fit in memory
:Max Core in MB = 4096.00
MB in use = 9.62
MB left = 4086.38
MB needed = 0.76
Data fit in memory = YES
Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.0 sec)
Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 806.335985770806 Eh
Diagonalization of the overlap matrix:
Smallest eigenvalue ... 6.168e-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 ... 103865
Total number of batches ... 1635
Average number of points per batch ... 63
Average number of grid points per atom ... 4946
Grids setup in 1.1 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: 44.1 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: 15.9 MB
----------------------------------------D-I-I-S--------------------------------------------
Iteration Energy (Eh) Delta-E RMSDP MaxDP DIISErr Damp Time(sec)
-------------------------------------------------------------------------------------------
*** Starting incremental Fock matrix formation ***
1 -639.8890772012061916 0.00e+00 4.72e-05 1.61e-03 5.15e-03 0.700 1.7
2 -639.8891168679763268 -3.97e-05 4.41e-05 1.48e-03 3.99e-03 0.700 1.3
***Turning on AO-DIIS***
*** Initializing SOSCF ***
---------------------------------------S-O-S-C-F--------------------------------------
Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec)
--------------------------------------------------------------------------------------
3 -639.8891473279372804 -3.05e-05 1.15e-04 3.73e-03 2.90e-03 1.3
*** Restarting incremental Fock matrix formation ***
4 -639.8892189849434544 -7.17e-05 2.38e-05 1.09e-03 1.27e-04 1.8
5 -639.8892168644972571 2.12e-06 1.67e-05 8.52e-04 4.13e-04 1.3
6 -639.8892194327995639 -2.57e-06 4.89e-06 1.94e-04 1.64e-05 1.4
7 -639.8892193587828388 7.40e-08 3.61e-06 1.62e-04 5.30e-05 1.2
8 -639.8892194398181346 -8.10e-08 1.66e-06 5.26e-05 9.02e-06 1.4
9 -639.8892194340862716 5.73e-09 1.09e-06 3.82e-05 1.46e-05 1.4
**** Energy Check signals convergence ****
*****************************************************
* SUCCESS *
* SCF CONVERGED AFTER 9 CYCLES *
*****************************************************
**** ENERGY FILE WAS UPDATED (orca.en.tmp) ****
----------------
TOTAL SCF ENERGY
----------------
Total Energy : -639.88921943711694 Eh -17412.27088 eV
Components:
Nuclear Repulsion : 806.33598577080602 Eh 21941.51766 eV
Electronic Energy : -1446.22520520792295 Eh -39353.78854 eV
One Electron Energy: -2470.65142196057650 Eh -67229.84309 eV
Two Electron Energy: 1024.42621675265354 Eh 27876.05455 eV
Virial components:
Potential Energy : -1273.72841199665322 Eh -34659.91217 eV
Kinetic Energy : 633.83919255953629 Eh 17247.64128 eV
Virial Ratio : 2.00954505014616
DFT components:
N(Alpha) : 47.000020035311 electrons
N(Beta) : 47.000020035311 electrons
N(Total) : 94.000040070622 electrons
E(X) : -81.786405708939 Eh
E(C) : -3.209197486743 Eh
E(XC) : -84.995603195682 Eh
---------------
SCF CONVERGENCE
---------------
Last Energy change ... -5.7319e-09 Tolerance : 1.0000e-08
Last MAX-Density change ... 3.8186e-05 Tolerance : 1.0000e-07
Last RMS-Density change ... 1.0912e-06 Tolerance : 5.0000e-09
Last DIIS Error ... 2.8962e-03 Tolerance : 5.0000e-07
Last Orbital Gradient ... 1.4598e-05 Tolerance : 1.0000e-05
Last Orbital Rotation ... 3.2407e-05 Tolerance : 1.0000e-05
Total SCF time: 0 days 0 hours 0 min 14 sec
Finished LeanSCF after 14.4 sec
Maximum memory used throughout the entire LEANSCF-calculation: 24.7 MB
-------------------------------------------------------------------------------
DFT DISPERSION CORRECTION
DFTD4 V3.4.0
-------------------------------------------------------------------------------
------------------------- ----------------
Dispersion correction -0.025381317
------------------------- ----------------
------------------------- --------------------
FINAL SINGLE POINT ENERGY -639.914600753786
------------------------- --------------------
------------------------------------------------------------------------------
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 ( 2.3 sec)
XC gradient ... done ( 9.5 sec)
Dispersion correction ... done ( 0.0 sec)
-------------------
DISPERSION GRADIENT
-------------------
1 N : 0.000335641 0.000125327 -0.000022586
2 C : 0.000339294 -0.000238989 -0.000057447
3 N : 0.000145372 -0.000393152 -0.000055918
4 C : 0.000171814 0.000347080 0.000009546
5 C : -0.000348178 -0.000106075 0.000023394
6 C : -0.000551383 -0.000179794 0.000038531
7 N : -0.000342805 -0.000019399 0.000031882
8 C : 0.000074477 -0.000160543 -0.000024573
9 N : -0.000295690 -0.000387261 -0.000009142
10 H : -0.000078388 0.000074944 0.000010011
11 O : 0.000347374 -0.000274580 -0.000064667
12 O : 0.000133825 0.000519046 0.000019667
13 C : -0.000400730 0.000366062 0.000086898
14 C : 0.000419976 0.000258897 -0.000018123
15 H : -0.000088147 -0.000060351 0.000002133
16 H : 0.000093059 0.000031117 -0.000023765
17 H : 0.000104784 0.000052011 0.000030919
18 H : 0.000067477 0.000073228 -0.000007768
19 H : -0.000086731 0.000098565 -0.000002602
20 H : -0.000091991 0.000089239 0.000057816
21 H : 0.000050951 -0.000215371 -0.000024205
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 ... 0.0016343143
RMS gradient ... 0.0002059043
MAX gradient ... 0.0005513828
------------------
CARTESIAN GRADIENT
------------------
1 N : 0.000628413 0.000220761 0.000372984
2 C : -0.000213898 0.000401528 -0.000369937
3 N : 0.000039074 -0.000825307 -0.000415211
4 C : -0.000055277 -0.000262808 0.000697012
5 C : -0.000306510 0.000208736 -0.000143715
6 C : 0.000011111 0.000179744 0.000211092
7 N : 0.000388642 -0.000076697 -0.000190031
8 C : -0.000318364 -0.000129117 0.000262513
9 N : 0.000267462 0.000159960 -0.000143278
10 H : 0.000104842 0.000074669 -0.000009021
11 O : -0.000214081 -0.000075007 -0.000007691
12 O : 0.000102853 -0.000131996 -0.000284406
13 C : -0.000445290 0.000119196 0.000012382
14 C : -0.000102818 0.000142618 -0.000519961
15 H : 0.000020227 0.000069420 0.000015509
16 H : -0.000105330 -0.000294516 0.000158081
17 H : -0.000191373 0.000318711 0.000146579
18 H : 0.000188829 0.000065126 0.000121551
19 H : 0.000124062 -0.000097881 -0.000073836
20 H : 0.000081254 -0.000095449 0.000010090
21 H : -0.000003828 0.000028309 0.000149294
Difference to translation invariance:
: -0.0000000000 -0.0000000000 0.0000000000
Difference to rotation invariance:
: -0.0001005585 0.0001075801 -0.0004676998
Norm of the Cartesian gradient ... 0.0020433667
RMS gradient ... 0.0002574400
MAX gradient ... 0.0008253070
-------
TIMINGS
-------
Total SCF gradient time .... 12.368 sec
Densities .... 0.001 sec ( 0.0%)
One electron gradient .... 0.453 sec ( 3.7%)
RI-J Coulomb gradient .... 2.337 sec ( 18.9%)
XC gradient .... 9.546 sec ( 77.2%)
Maximum memory used throughout the entire SCFGRAD-calculation: 35.6 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 .... 21
Number of internal coordinates .... 105
Current Energy .... -639.914600754 Eh
Current gradient norm .... 0.002043367 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 .... 0.923026349
Lowest eigenvalues of augmented Hessian:
-0.000210738 0.001095443 0.009408113 0.017153365 0.017286140
Length of the computed step .... 0.416820973
The final length of the internal step .... 0.416820973
Converting the step to Cartesian space:
Initial RMS(Int)= 0.0406775618
Transforming coordinates:
Iter 0: RMS(Cart)= 0.0723360864 RMS(Int)= 1.3666291841
Iter 5: RMS(Cart)= 0.0000033085 RMS(Int)= 0.0000022912
done
Storing new coordinates .... done
The predicted energy change is .... -0.000123676
Previously predicted energy change .... -0.000017808
Actually observed energy change .... -0.000031713
Ratio of predicted to observed change .... 1.780836759
New trust radius .... 0.466666667
.--------------------.
----------------------|Geometry convergence|-------------------------
Item value Tolerance Converged
---------------------------------------------------------------------
Energy change -0.0000317126 0.0000050000 NO
RMS gradient 0.0001386517 0.0001000000 NO
MAX gradient 0.0003515420 0.0003000000 NO
RMS step 0.0406775618 0.0020000000 NO
MAX step 0.1881741553 0.0040000000 NO
-------------------------------------------------------------------------
........................................................
Max(Bonds) 0.0027 Max(Angles) 0.89
Max(Dihed) 10.78 Max(Improp) 0.00
---------------------------------------------------------------------
The optimization has not yet converged - more geometry cycles are needed
---------------------------------------------------------------------------
Redundant Internal Coordinates
(Angstroem and degrees)
Definition Value dE/dq Step New-Value
----------------------------------------------------------------------------
1. B(C 1,N 0) 1.4161 0.000167 -0.0027 1.4134
2. B(N 2,C 1) 1.3952 0.000224 -0.0016 1.3936
3. B(C 3,N 0) 1.4279 -0.000095 -0.0002 1.4277
4. B(C 4,C 3) 1.4411 0.000006 -0.0012 1.4399
5. B(C 5,C 4) 1.3942 0.000033 -0.0005 1.3936
6. B(C 5,N 2) 1.3731 0.000141 -0.0011 1.3720
7. B(N 6,C 4) 1.3870 -0.000152 -0.0011 1.3859
8. B(C 7,N 6) 1.3670 0.000045 0.0001 1.3672
9. B(N 8,C 7) 1.3364 0.000082 -0.0008 1.3355
10. B(N 8,C 5) 1.3581 -0.000123 -0.0011 1.3570
11. B(O 10,C 1) 1.2236 -0.000159 0.0015 1.2251
12. B(O 11,C 3) 1.2321 -0.000158 0.0015 1.2336
13. B(C 12,H 9) 1.1055 -0.000106 0.0009 1.1064
14. B(C 12,N 6) 1.4535 0.000039 -0.0001 1.4534
15. B(C 13,N 0) 1.4602 -0.000043 -0.0016 1.4586
16. B(H 14,C 7) 1.0983 -0.000027 0.0002 1.0985
17. B(H 15,C 13) 1.1046 -0.000069 0.0013 1.1059
18. B(H 16,C 13) 1.1098 0.000026 -0.0001 1.1096
19. B(H 17,C 13) 1.1038 -0.000006 0.0002 1.1040
20. B(H 18,C 12) 1.1053 0.000024 -0.0022 1.1032
21. B(H 19,C 12) 1.1086 -0.000009 -0.0002 1.1083
22. B(H 20,N 2) 1.0212 -0.000043 -0.0003 1.0209
23. A(C 1,N 0,C 3) 127.23 -0.000304 -0.07 127.15
24. A(C 3,N 0,C 13) 117.17 0.000005 0.47 117.64
25. A(C 1,N 0,C 13) 115.60 0.000299 -0.49 115.11
26. A(N 0,C 1,N 2) 115.55 0.000337 0.30 115.85
27. A(N 0,C 1,O 10) 122.36 0.000010 -0.24 122.12
28. A(N 2,C 1,O 10) 122.09 -0.000347 0.04 122.13
29. A(C 1,N 2,C 5) 122.07 -0.000339 -0.14 121.93
30. A(C 5,N 2,H 20) 121.30 0.000160 0.41 121.71
31. A(C 1,N 2,H 20) 116.61 0.000178 -0.19 116.41
32. A(C 4,C 3,O 11) 126.63 0.000037 -0.24 126.40
33. A(N 0,C 3,C 4) 111.25 0.000208 -0.08 111.17
34. A(N 0,C 3,O 11) 122.12 -0.000247 0.32 122.43
35. A(C 3,C 4,N 6) 131.43 0.000026 -0.15 131.29
36. A(C 3,C 4,C 5) 123.71 -0.000038 0.07 123.78
37. A(C 5,C 4,N 6) 104.86 0.000012 0.05 104.91
38. A(N 2,C 5,C 4) 120.19 0.000137 0.03 120.21
39. A(C 4,C 5,N 8) 112.12 -0.000053 0.01 112.13
40. A(N 2,C 5,N 8) 127.69 -0.000084 -0.03 127.66
41. A(C 7,N 6,C 12) 128.01 -0.000009 -0.04 127.96
42. A(C 4,N 6,C 12) 126.14 -0.000095 0.14 126.28
43. A(C 4,N 6,C 7) 105.81 0.000102 -0.09 105.72
44. A(N 6,C 7,N 8) 113.64 -0.000183 0.07 113.70
45. A(N 8,C 7,H 14) 125.00 0.000156 -0.01 124.99
46. A(N 6,C 7,H 14) 121.36 0.000026 -0.05 121.31
47. A(C 5,N 8,C 7) 103.57 0.000121 -0.04 103.54
48. A(N 6,C 12,H 18) 109.61 -0.000266 0.14 109.75
49. A(N 6,C 12,H 9) 109.07 0.000175 0.31 109.38
50. A(H 18,C 12,H 19) 107.82 0.000128 -0.48 107.33
51. A(H 9,C 12,H 19) 109.44 0.000071 -0.02 109.42
52. A(N 6,C 12,H 19) 110.74 -0.000164 0.12 110.86
53. A(H 9,C 12,H 18) 110.16 0.000054 -0.06 110.10
54. A(H 16,C 13,H 17) 108.93 -0.000278 0.89 109.82
55. A(H 15,C 13,H 17) 111.86 0.000144 -0.34 111.52
56. A(N 0,C 13,H 17) 107.79 0.000352 -0.63 107.16
57. A(H 15,C 13,H 16) 108.14 0.000173 -0.31 107.83
58. A(N 0,C 13,H 16) 110.84 -0.000049 -0.25 110.59
59. A(N 0,C 13,H 15) 109.30 -0.000345 0.63 109.94
60. D(O 10,C 1,N 0,C 3) -179.75 -0.000035 -0.82 -180.57
61. D(N 2,C 1,N 0,C 3) 0.41 -0.000055 -1.25 -0.84
62. D(O 10,C 1,N 0,C 13) 0.33 0.000071 0.35 0.68
63. D(N 2,C 1,N 0,C 13) -179.51 0.000051 -0.08 -179.59
64. D(H 20,N 2,C 1,N 0) -179.49 0.000086 -2.43 -181.92
65. D(H 20,N 2,C 1,O 10) 0.67 0.000065 -2.86 -2.18
66. D(C 5,N 2,C 1,O 10) 179.19 0.000011 0.04 179.23
67. D(C 5,N 2,C 1,N 0) -0.97 0.000031 0.47 -0.51
68. D(O 11,C 3,N 0,C 13) 0.72 0.000080 0.54 1.26
69. D(O 11,C 3,N 0,C 1) -179.20 0.000187 1.72 -177.48
70. D(C 4,C 3,N 0,C 1) 0.35 0.000007 2.05 2.40
71. D(C 4,C 3,N 0,C 13) -179.74 -0.000100 0.88 -178.86
72. D(N 6,C 4,C 3,N 0) -179.80 0.000079 0.11 -179.69
73. D(C 5,C 4,C 3,O 11) 178.89 -0.000118 -1.95 176.94
74. D(C 5,C 4,C 3,N 0) -0.63 0.000073 -2.31 -2.94
75. D(N 6,C 4,C 3,O 11) -0.29 -0.000113 0.48 0.19
76. D(N 8,C 5,C 4,N 6) -0.09 -0.000052 -0.23 -0.32
77. D(N 2,C 5,C 4,N 6) 179.50 -0.000107 0.01 179.50
78. D(N 2,C 5,C 4,C 3) 0.14 -0.000104 1.89 2.02
79. D(N 8,C 5,N 2,H 20) -1.30 -0.000080 2.50 1.20
80. D(N 8,C 5,N 2,C 1) -179.75 -0.000023 -0.52 -180.27
81. D(N 8,C 5,C 4,C 3) -179.45 -0.000048 1.65 -177.80
82. D(C 4,C 5,N 2,H 20) 179.19 -0.000016 2.22 181.40
83. D(C 4,C 5,N 2,C 1) 0.74 0.000041 -0.81 -0.07
84. D(C 12,N 6,C 4,C 5) 177.97 0.000072 0.18 178.15
85. D(C 12,N 6,C 4,C 3) -2.74 0.000067 -1.90 -4.64
86. D(C 7,N 6,C 4,C 5) 0.24 0.000090 0.13 0.37
87. D(C 7,N 6,C 4,C 3) 179.53 0.000086 -1.95 177.58
88. D(H 14,C 7,N 6,C 4) 179.98 -0.000025 -0.77 179.21
89. D(N 8,C 7,N 6,C 12) -178.00 -0.000084 -0.10 -178.10
90. D(N 8,C 7,N 6,C 4) -0.33 -0.000105 -0.06 -0.39
91. D(H 14,C 7,N 6,C 12) 2.31 -0.000004 -0.81 1.50
92. D(C 5,N 8,C 7,H 14) 179.95 -0.000013 0.59 180.54
93. D(C 5,N 8,C 7,N 6) 0.27 0.000071 -0.09 0.18
94. D(C 7,N 8,C 5,C 4) -0.10 -0.000009 0.22 0.12
95. D(C 7,N 8,C 5,N 2) -179.65 0.000050 -0.03 -179.68
96. D(H 19,C 12,N 6,C 4) -73.53 0.000077 0.85 -72.67
97. D(H 18,C 12,N 6,C 7) -137.47 -0.000053 0.46 -137.00
98. D(H 18,C 12,N 6,C 4) 45.30 -0.000032 0.42 45.72
99. D(H 9,C 12,N 6,C 7) -16.79 -0.000042 0.66 -16.13
100. D(H 9,C 12,N 6,C 4) 165.98 -0.000021 0.61 166.60
101. D(H 17,C 13,N 0,C 1) 161.34 -0.000109 9.22 170.56
102. D(H 16,C 13,N 0,C 3) 100.53 -0.000164 10.78 111.32
103. D(H 16,C 13,N 0,C 1) -79.54 -0.000259 9.77 -69.76
104. D(H 15,C 13,N 0,C 3) -140.36 -0.000198 10.64 -129.72
105. D(H 15,C 13,N 0,C 1) 39.56 -0.000293 9.64 49.20
----------------------------------------------------------------------------
Geometry step timings:
Preparation and reading OPT file: 0.000 s ( 1.015 %)
Internal coordinates : 0.000 s ( 1.042 %)
B/P matrices and projection : 0.001 s (33.289 %)
Hessian update/contruction : 0.000 s (10.419 %)
Making the step : 0.001 s (27.972 %)
Converting the step to Cartesian: 0.000 s ( 4.221 %)
Storing new data : 0.000 s ( 1.363 %)
Checking convergence : 0.000 s ( 1.603 %)
Final printing : 0.001 s (19.076 %)
Total time : 0.004 s
Time for energy+gradient : 28.363 s
Time for complete geometry iter : 28.396 s
*************************************************************
* GEOMETRY OPTIMIZATION CYCLE 9 *
*************************************************************
---------------------------------
CARTESIAN COORDINATES (ANGSTROEM)
---------------------------------
N 1.538332 0.667348 -0.119925
C 1.707359 -0.729218 -0.256456
N 0.539659 -1.488570 -0.211592
C 0.309122 1.375398 0.041124
C -0.807649 0.468853 0.107767
C -0.693114 -0.912773 -0.034970
N -2.166378 0.700925 0.251979
C -2.760198 -0.529293 0.196570
N -1.898201 -1.534154 0.020910
H -3.890085 1.896466 0.305361
O 2.811371 -1.240366 -0.400241
O 0.258089 2.606121 0.107598
C -2.800097 1.990531 0.470261
C 2.768184 1.449338 -0.178248
H -3.848038 -0.643037 0.298052
H 3.365595 1.147541 -1.058619
H 3.385141 1.274330 0.727297
H 2.475824 2.512550 -0.232251
H -2.375039 2.736728 -0.222194
H -2.613266 2.352499 1.501037
H 0.647917 -2.495601 -0.339670
----------------------------
CARTESIAN COORDINATES (A.U.)
----------------------------
NO LB ZA FRAG MASS X Y Z
0 N 7.0000 0 14.007 2.907026 1.261106 -0.226626
1 C 6.0000 0 12.011 3.226442 -1.378022 -0.484631
2 N 7.0000 0 14.007 1.019808 -2.812989 -0.399852
3 C 6.0000 0 12.011 0.584156 2.599125 0.077714
4 C 6.0000 0 12.011 -1.526236 0.886003 0.203650
5 C 6.0000 0 12.011 -1.309795 -1.724892 -0.066083
6 N 7.0000 0 14.007 -4.093862 1.324556 0.476171
7 C 6.0000 0 12.011 -5.216019 -1.000219 0.371464
8 N 7.0000 0 14.007 -3.587080 -2.899132 0.039514
9 H 1.0000 0 1.008 -7.351195 3.583801 0.577049
10 O 8.0000 0 15.999 5.312721 -2.343952 -0.756345
11 O 8.0000 0 15.999 0.487717 4.924855 0.203330
12 C 6.0000 0 12.011 -5.291416 3.761559 0.888665
13 C 6.0000 0 12.011 5.231110 2.738851 -0.336839
14 H 1.0000 0 1.008 -7.271737 -1.215163 0.563237
15 H 1.0000 0 1.008 6.360053 2.168539 -2.000500
16 H 1.0000 0 1.008 6.396989 2.408135 1.374391
17 H 1.0000 0 1.008 4.678629 4.748031 -0.438891
18 H 1.0000 0 1.008 -4.488173 5.171667 -0.419887
19 H 1.0000 0 1.008 -4.938357 4.445579 2.836548
20 H 1.0000 0 1.008 1.224385 -4.716003 -0.641883
--------------------------------
INTERNAL COORDINATES (ANGSTROEM)
--------------------------------
N 0 0 0 0.000000000000 0.00000000 0.00000000
C 1 0 0 1.413367575651 0.00000000 0.00000000
N 2 1 0 1.393610899166 115.79091530 0.00000000
C 1 2 3 1.427665112732 127.15106650 359.18626060
C 4 1 2 1.439945890676 111.14580001 2.40587218
C 3 2 1 1.372030254164 121.89246554 359.49458408
N 5 4 1 1.385929023550 131.27996940 180.30072619
C 7 5 4 1.367160903488 105.71947898 177.59873839
N 8 7 5 1.335530654870 113.70513028 359.63310893
H 7 5 4 2.098411795247 154.60347405 10.96416771
O 2 1 3 1.225066276659 122.09965494 180.25864102
O 4 1 2 1.233573177489 122.44581877 182.51372577
C 10 7 5 1.106397013830 40.79773602 334.16841955
C 1 2 3 1.458576377003 115.15431325 180.41052066
H 8 7 5 1.098467250031 121.30369492 179.23314957
H 14 1 2 1.105908980880 109.93856730 49.19100301
H 14 1 2 1.109627623516 110.58676344 290.22677435
H 14 1 2 1.103997738710 107.15687020 170.55646273
H 13 10 7 1.103167840354 110.09311375 120.66702315
H 13 10 7 1.108343046007 109.41730785 238.39643826
H 3 2 1 1.020899491234 116.39704654 178.07822545
---------------------------
INTERNAL COORDINATES (A.U.)
---------------------------
N 0 0 0 0.000000000000 0.00000000 0.00000000
C 1 0 0 2.670877644544 0.00000000 0.00000000
N 2 1 0 2.633542936671 115.79091530 0.00000000
C 1 2 3 2.697896074017 127.15106650 359.18626060
C 4 1 2 2.721103381042 111.14580001 2.40587218
C 3 2 1 2.592761427824 121.89246554 359.49458408
N 5 4 1 2.619026295563 131.27996940 180.30072619
C 7 5 4 2.583559688597 105.71947898 177.59873839
N 8 7 5 2.523787181160 113.70513028 359.63310893
H 7 5 4 3.965423609206 154.60347405 10.96416771
O 2 1 3 2.315039758787 122.09965494 180.25864102
O 4 1 2 2.331115471606 122.44581877 182.51372577
C 10 7 5 2.090787351528 40.79773602 334.16841955
C 1 2 3 2.756309897943 115.15431325 180.41052066
H 8 7 5 2.075802269641 121.30369492 179.23314957
H 14 1 2 2.089865102907 109.93856730 49.19100301
H 14 1 2 2.096892319079 110.58676344 290.22677435
H 14 1 2 2.086253378630 107.15687020 170.55646273
H 13 10 7 2.084685098019 110.09311375 120.66702315
H 13 10 7 2.094464819390 109.41730785 238.39643826
H 3 2 1 1.929220448691 116.39704654 178.07822545
------------------------------------------------------------------------------
___
/ \ - 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 ... 21
Number of basis functions ... 222
Number of shells ... 102
Maximum angular momentum ... 2
Integral batch strategy ... SHARK/LIBINT Hybrid
RI-J (if used) integral strategy ... SPLIT-RIJ (Revised 2003 algorithm where possible)
Printlevel ... 1
Contraction scheme used ... SEGMENTED contraction
Prescreening option ... SCHWARTZ
Thresh ... 2.500e-11
Tcut ... 2.500e-12
Tpresel ... 2.500e-12
Coulomb Range Separation ... NOT USED
Exchange Range Separation ... NOT USED
Multipole approximations ... NOT USED
Finite Nucleus Model ... NOT USED
CABS basis ... NOT available
Auxiliary Coulomb fitting basis ... AVAILABLE
# of basis functions in Aux-J ... 725
# of shells in Aux-J ... 235
Maximum angular momentum in Aux-J ... 4
Auxiliary J/K fitting basis ... NOT available
Auxiliary Correlation fitting basis ... NOT available
Auxiliary 'external' fitting basis ... NOT available
Checking pre-screening integrals ... done ( 0.0 sec) Dimension = 102
=> SHARK Basis and OBASIS are compatible. Storing Pre-screening
Shell pair information
Shell pair cut-off parameter TPreSel ... 2.5e-12
Total number of shell pairs ... 5253
Shell pairs after pre-screening ... 4575
Total number of primitive shell pairs ... 19499
Primitive shell pairs kept ... 11764
la=0 lb=0: 1339 shell pairs
la=1 lb=0: 1646 shell pairs
la=1 lb=1: 531 shell pairs
la=2 lb=0: 596 shell pairs
la=2 lb=1: 384 shell pairs
la=2 lb=2: 79 shell pairs
Checking whether 4 symmetric matrices of dimension 222 fit in memory
:Max Core in MB = 4096.00
MB in use = 9.63
MB left = 4086.37
MB needed = 0.76
Data fit in memory = YES
Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.0 sec)
Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 806.763421187077 Eh
Diagonalization of the overlap matrix:
Smallest eigenvalue ... 6.312e-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 ... 103842
Total number of batches ... 1634
Average number of points per batch ... 63
Average number of grid points per atom ... 4945
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: 44.1 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: 15.9 MB
----------------------------------------D-I-I-S--------------------------------------------
Iteration Energy (Eh) Delta-E RMSDP MaxDP DIISErr Damp Time(sec)
-------------------------------------------------------------------------------------------
*** Starting incremental Fock matrix formation ***
1 -639.8826890414625268 0.00e+00 3.13e-04 1.21e-02 3.86e-02 0.700 2.0
2 -639.8845341423352693 -1.85e-03 2.94e-04 1.11e-02 2.99e-02 0.700 1.6
***Turning on AO-DIIS***
3 -639.8859513940294619 -1.42e-03 2.30e-04 8.42e-03 2.17e-02 0.700 1.6
4 -639.8869551508032600 -1.00e-03 5.68e-04 2.02e-02 1.54e-02 0.000 1.6
*** Initializing SOSCF ***
---------------------------------------S-O-S-C-F--------------------------------------
Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec)
--------------------------------------------------------------------------------------
5 -639.8893045686070309 -2.35e-03 2.79e-05 1.03e-03 6.89e-04 1.6
*** Restarting incremental Fock matrix formation ***
6 -639.8893040800137442 4.89e-07 6.58e-05 2.97e-03 3.72e-04 2.0
7 -639.8892826383560077 2.14e-05 5.15e-05 2.23e-03 1.25e-03 1.3
8 -639.8893065762592869 -2.39e-05 1.27e-05 5.04e-04 5.07e-05 1.4
9 -639.8893060066536691 5.70e-07 9.52e-06 3.89e-04 1.47e-04 1.5
10 -639.8893066550310778 -6.48e-07 2.66e-06 9.15e-05 1.62e-05 1.5
11 -639.8893066356902182 1.93e-08 1.80e-06 6.42e-05 2.91e-05 1.5
12 -639.8893066599200665 -2.42e-08 8.85e-07 2.53e-05 4.41e-06 1.5
13 -639.8893066595189794 4.01e-10 6.38e-07 1.75e-05 1.00e-05 1.4
**** Energy Check signals convergence ****
*****************************************************
* SUCCESS *
* SCF CONVERGED AFTER 13 CYCLES *
*****************************************************
**** ENERGY FILE WAS UPDATED (orca.en.tmp) ****
----------------
TOTAL SCF ENERGY
----------------
Total Energy : -639.88930665818316 Eh -17412.27326 eV
Components:
Nuclear Repulsion : 806.76342118707748 Eh 21953.14877 eV
Electronic Energy : -1446.65272784526064 Eh -39365.42202 eV
One Electron Energy: -2471.49037825208779 Eh -67252.67225 eV
Two Electron Energy: 1024.83765040682715 Eh 27887.25023 eV
Virial components:
Potential Energy : -1273.74384954118432 Eh -34660.33224 eV
Kinetic Energy : 633.85454288300105 Eh 17248.05899 eV
Virial Ratio : 2.00952073917106
DFT components:
N(Alpha) : 47.000043064317 electrons
N(Beta) : 47.000043064317 electrons
N(Total) : 94.000086128633 electrons
E(X) : -81.789981693882 Eh
E(C) : -3.209585590322 Eh
E(XC) : -84.999567284204 Eh
---------------
SCF CONVERGENCE
---------------
Last Energy change ... -4.0109e-10 Tolerance : 1.0000e-08
Last MAX-Density change ... 1.7542e-05 Tolerance : 1.0000e-07
Last RMS-Density change ... 6.3840e-07 Tolerance : 5.0000e-09
Last DIIS Error ... 6.8859e-04 Tolerance : 5.0000e-07
Last Orbital Gradient ... 1.0022e-05 Tolerance : 1.0000e-05
Last Orbital Rotation ... 1.9972e-05 Tolerance : 1.0000e-05
Total SCF time: 0 days 0 hours 0 min 21 sec
Finished LeanSCF after 21.5 sec
Maximum memory used throughout the entire LEANSCF-calculation: 24.8 MB
-------------------------------------------------------------------------------
DFT DISPERSION CORRECTION
DFTD4 V3.4.0
-------------------------------------------------------------------------------
------------------------- ----------------
Dispersion correction -0.025398749
------------------------- ----------------
------------------------- --------------------
FINAL SINGLE POINT ENERGY -639.914705407366
------------------------- --------------------
------------------------------------------------------------------------------
ORCA SCF GRADIENT CALCULATION
------------------------------------------------------------------------------
Nuc. rep. gradient (SHARK) ... done ( 0.0 sec)
HCore & Overlap gradient (SHARK) ... done ( 0.4 sec)
Split-RIJ-J gradient (SHARK) ... done ( 2.5 sec)
XC gradient ... done ( 9.4 sec)
Dispersion correction ... done ( 0.0 sec)
-------------------
DISPERSION GRADIENT
-------------------
1 N : 0.000335600 0.000125276 -0.000021108
2 C : 0.000338029 -0.000236556 -0.000052939
3 N : 0.000145216 -0.000394226 -0.000043981
4 C : 0.000168863 0.000348190 0.000003224
5 C : -0.000359662 -0.000114254 0.000024582
6 C : -0.000580032 -0.000169705 0.000041729
7 N : -0.000338730 -0.000023919 0.000032627
8 C : 0.000113215 -0.000159870 -0.000024517
9 N : -0.000294901 -0.000387335 -0.000006676
10 H : -0.000078615 0.000074804 0.000009543
11 O : 0.000347773 -0.000272645 -0.000057718
12 O : 0.000130494 0.000521974 0.000006839
13 C : -0.000401678 0.000365460 0.000085283
14 C : 0.000422033 0.000255838 -0.000018449
15 H : -0.000087027 -0.000060363 0.000001999
16 H : 0.000095282 0.000036249 -0.000028493
17 H : 0.000104006 0.000045546 0.000026986
18 H : 0.000066741 0.000072788 -0.000004213
19 H : -0.000086065 0.000098511 -0.000003606
20 H : -0.000092253 0.000089586 0.000057565
21 H : 0.000051711 -0.000215349 -0.000028677
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 ... 0.0016465522
RMS gradient ... 0.0002074461
MAX gradient ... 0.0005800324
------------------
CARTESIAN GRADIENT
------------------
1 N : 0.000914588 0.000006760 0.000659193
2 C : -0.003095295 0.002033025 -0.000936978
3 N : -0.000361967 -0.000819745 0.000701342
4 C : 0.000101176 -0.002325197 -0.000233460
5 C : -0.000755345 -0.000457374 0.000761747
6 C : -0.000115907 0.000754582 -0.000268979
7 N : 0.001743235 0.000214400 -0.000046739
8 C : 0.001053236 -0.000528647 -0.000567369
9 N : 0.000717465 0.000693274 0.000128648
10 H : -0.000602816 0.000569104 -0.000067750
11 O : 0.001348553 -0.000926538 0.000355447
12 O : -0.000625067 0.001630269 -0.000254599
13 C : 0.000194306 -0.000008154 -0.000815563
14 C : -0.000430864 -0.000654205 -0.000963712
15 H : -0.000060151 0.000040111 0.000290892
16 H : -0.000027594 -0.000447588 0.000156093
17 H : 0.000172474 0.000135258 0.000566207
18 H : -0.000332644 -0.000007583 0.000223714
19 H : -0.000510218 -0.000704961 0.001311067
20 H : 0.000212362 0.000403722 -0.000444712
21 H : 0.000460474 0.000399487 -0.000554489
Difference to translation invariance:
: 0.0000000000 -0.0000000000 0.0000000000
Difference to rotation invariance:
: -0.0002098001 0.0002305908 -0.0003920713
Norm of the Cartesian gradient ... 0.0066116359
RMS gradient ... 0.0008329878
MAX gradient ... 0.0030952949
-------
TIMINGS
-------
Total SCF gradient time .... 12.289 sec
Densities .... 0.001 sec ( 0.0%)
One electron gradient .... 0.371 sec ( 3.0%)
RI-J Coulomb gradient .... 2.458 sec ( 20.0%)
XC gradient .... 9.431 sec ( 76.7%)
Maximum memory used throughout the entire SCFGRAD-calculation: 35.7 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 .... 21
Number of internal coordinates .... 105
Current Energy .... -639.914705407 Eh
Current gradient norm .... 0.006611636 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 .... 0.996420494
Lowest eigenvalues of augmented Hessian:
-0.000078090 0.000963547 0.009212650 0.017182690 0.018845708
Length of the computed step .... 0.084838877
The final length of the internal step .... 0.084838877
Converting the step to Cartesian space:
Initial RMS(Int)= 0.0082794266
Transforming coordinates:
Iter 0: RMS(Cart)= 0.0159128857 RMS(Int)= 0.6117186382
done
Storing new coordinates .... done
The predicted energy change is .... -0.000039326
Previously predicted energy change .... -0.000123676
Actually observed energy change .... -0.000104654
Ratio of predicted to observed change .... 0.846191519
New trust radius .... 0.700000000
.--------------------.
----------------------|Geometry convergence|-------------------------
Item value Tolerance Converged
---------------------------------------------------------------------
Energy change -0.0001046536 0.0000050000 NO
RMS gradient 0.0005001906 0.0001000000 NO
MAX gradient 0.0016393377 0.0003000000 NO
RMS step 0.0082794266 0.0020000000 NO
MAX step 0.0371324961 0.0040000000 NO
-------------------------------------------------------------------------
........................................................
Max(Bonds) 0.0011 Max(Angles) 0.17
Max(Dihed) 2.13 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) 1.4134 -0.001108 0.0003 1.4137
2. B(N 2,C 1) 1.3936 -0.001050 0.0003 1.3939
3. B(C 3,N 0) 1.4277 -0.000264 -0.0000 1.4276
4. B(C 4,C 3) 1.4399 -0.000879 0.0004 1.4404
5. B(C 5,C 4) 1.3937 -0.000599 0.0003 1.3940
6. B(C 5,N 2) 1.3720 -0.000869 0.0003 1.3723
7. B(N 6,C 4) 1.3859 -0.001335 0.0006 1.3865
8. B(C 7,N 6) 1.3672 -0.000067 -0.0001 1.3671
9. B(N 8,C 7) 1.3355 -0.000718 0.0002 1.3357
10. B(N 8,C 5) 1.3570 -0.001327 0.0005 1.3575
11. B(O 10,C 1) 1.2251 0.001561 -0.0004 1.2247
12. B(O 11,C 3) 1.2336 0.001639 -0.0003 1.2332
13. B(C 12,H 9) 1.1064 0.000558 -0.0002 1.1062
14. B(C 12,N 6) 1.4534 0.000527 -0.0001 1.4533
15. B(C 13,N 0) 1.4586 -0.001039 0.0005 1.4591
16. B(H 14,C 7) 1.0985 0.000081 -0.0000 1.0984
17. B(H 15,C 13) 1.1059 -0.000022 0.0003 1.1062
18. B(H 16,C 13) 1.1096 0.000540 -0.0006 1.1091
19. B(H 17,C 13) 1.1040 0.000073 0.0000 1.1040
20. B(H 18,C 12) 1.1032 -0.001500 0.0011 1.1043
21. B(H 19,C 12) 1.1083 -0.000247 0.0001 1.1085
22. B(H 20,N 2) 1.0209 -0.000276 0.0001 1.0210
23. A(C 1,N 0,C 3) 127.15 -0.000323 0.00 127.15
24. A(C 3,N 0,C 13) 117.68 0.000658 -0.03 117.65
25. A(C 1,N 0,C 13) 115.15 -0.000338 -0.05 115.11
26. A(N 0,C 1,N 2) 115.79 0.000734 -0.11 115.68
27. A(N 0,C 1,O 10) 122.10 -0.000080 -0.02 122.08
28. A(N 2,C 1,O 10) 122.11 -0.000656 0.07 122.18
29. A(C 1,N 2,C 5) 121.89 -0.000601 0.06 121.95
30. A(C 5,N 2,H 20) 121.69 0.000835 -0.05 121.65
31. A(C 1,N 2,H 20) 116.40 -0.000237 -0.02 116.38
32. A(C 4,C 3,O 11) 126.41 -0.000529 0.03 126.44
33. A(N 0,C 3,C 4) 111.15 -0.000162 -0.04 111.11
34. A(N 0,C 3,O 11) 122.45 0.000690 -0.00 122.44
35. A(C 3,C 4,N 6) 131.28 -0.000324 0.01 131.29
36. A(C 3,C 4,C 5) 123.75 0.000021 0.00 123.76
37. A(C 5,C 4,N 6) 104.91 0.000296 -0.02 104.88
38. A(N 2,C 5,C 4) 120.20 0.000318 -0.04 120.16
39. A(C 4,C 5,N 8) 112.13 0.000167 0.00 112.14
40. A(N 2,C 5,N 8) 127.67 -0.000484 0.04 127.70
41. A(C 7,N 6,C 12) 127.96 0.000084 0.01 127.97
42. A(C 4,N 6,C 12) 126.28 0.000404 -0.02 126.25
43. A(C 4,N 6,C 7) 105.72 -0.000485 0.01 105.73
44. A(N 6,C 7,N 8) 113.71 0.000254 0.01 113.72
45. A(N 8,C 7,H 14) 124.99 -0.000055 -0.00 124.99
46. A(N 6,C 7,H 14) 121.30 -0.000200 -0.01 121.30
47. A(C 5,N 8,C 7) 103.54 -0.000232 -0.01 103.53
48. A(N 6,C 12,H 18) 109.75 0.000090 0.03 109.78
49. A(N 6,C 12,H 9) 109.37 0.000979 -0.13 109.25
50. A(H 18,C 12,H 19) 107.33 -0.000744 0.12 107.45
51. A(H 9,C 12,H 19) 109.42 -0.000161 -0.02 109.40
52. A(N 6,C 12,H 19) 110.85 0.000184 -0.02 110.84
53. A(H 9,C 12,H 18) 110.09 -0.000388 0.04 110.13
54. A(H 16,C 13,H 17) 109.82 -0.000033 0.17 109.99
55. A(H 15,C 13,H 17) 111.53 0.000543 -0.14 111.39
56. A(N 0,C 13,H 17) 107.16 -0.000430 -0.04 107.12
57. A(H 15,C 13,H 16) 107.83 0.000119 -0.06 107.77
58. A(N 0,C 13,H 16) 110.59 0.000057 -0.04 110.54
59. A(N 0,C 13,H 15) 109.94 -0.000253 0.11 110.05
60. D(O 10,C 1,N 0,C 3) 179.44 0.000112 -0.47 178.98
61. D(N 2,C 1,N 0,C 3) -0.81 -0.000167 0.34 -0.47
62. D(O 10,C 1,N 0,C 13) 0.67 0.000262 -0.64 0.03
63. D(N 2,C 1,N 0,C 13) -179.59 -0.000017 0.17 -179.42
64. D(H 20,N 2,C 1,N 0) 178.08 -0.000135 -0.16 177.92
65. D(H 20,N 2,C 1,O 10) -2.18 -0.000413 0.65 -1.53
66. D(C 5,N 2,C 1,O 10) 179.24 -0.000294 0.87 180.11
67. D(C 5,N 2,C 1,N 0) -0.51 -0.000017 0.06 -0.44
68. D(O 11,C 3,N 0,C 13) 1.26 0.000124 -0.09 1.17
69. D(O 11,C 3,N 0,C 1) -177.49 0.000288 -0.25 -177.73
70. D(C 4,C 3,N 0,C 1) 2.41 0.000289 -0.52 1.89
71. D(C 4,C 3,N 0,C 13) -178.85 0.000125 -0.36 -179.21
72. D(N 6,C 4,C 3,N 0) -179.70 -0.000094 0.42 -179.28
73. D(C 5,C 4,C 3,O 11) 176.93 -0.000253 0.05 176.98
74. D(C 5,C 4,C 3,N 0) -2.95 -0.000256 0.35 -2.61
75. D(N 6,C 4,C 3,O 11) 0.19 -0.000091 0.12 0.31
76. D(N 8,C 5,C 4,N 6) -0.33 -0.000050 0.01 -0.32
77. D(N 2,C 5,C 4,N 6) 179.48 -0.000026 -0.01 179.48
78. D(N 2,C 5,C 4,C 3) 2.01 0.000116 0.05 2.06
79. D(N 8,C 5,N 2,H 20) 1.19 0.000212 -0.04 1.15
80. D(N 8,C 5,N 2,C 1) 179.70 0.000071 -0.28 179.42
81. D(N 8,C 5,C 4,C 3) -177.80 0.000092 0.06 -177.73
82. D(C 4,C 5,N 2,H 20) -178.59 0.000182 -0.02 -178.61
83. D(C 4,C 5,N 2,C 1) -0.08 0.000041 -0.26 -0.34
84. D(C 12,N 6,C 4,C 5) 178.17 0.000088 0.02 178.19
85. D(C 12,N 6,C 4,C 3) -4.63 -0.000054 -0.04 -4.67
86. D(C 7,N 6,C 4,C 5) 0.40 0.000024 0.11 0.51
87. D(C 7,N 6,C 4,C 3) 177.60 -0.000118 0.06 177.66
88. D(H 14,C 7,N 6,C 4) 179.23 -0.000141 0.10 179.33
89. D(N 8,C 7,N 6,C 12) -178.09 -0.000070 -0.11 -178.20
90. D(N 8,C 7,N 6,C 4) -0.37 0.000005 -0.20 -0.57
91. D(H 14,C 7,N 6,C 12) 1.51 -0.000216 0.19 1.70
92. D(C 5,N 8,C 7,H 14) -179.42 0.000120 -0.08 -179.50
93. D(C 5,N 8,C 7,N 6) 0.16 -0.000033 0.20 0.37
94. D(C 7,N 8,C 5,C 4) 0.11 0.000049 -0.13 -0.02
95. D(C 7,N 8,C 5,N 2) -179.68 0.000021 -0.12 -179.80
96. D(H 19,C 12,N 6,C 4) -72.67 0.000497 0.01 -72.65
97. D(H 18,C 12,N 6,C 7) -137.00 -0.000182 0.06 -136.94
98. D(H 18,C 12,N 6,C 4) 45.72 -0.000251 0.17 45.89
99. D(H 9,C 12,N 6,C 7) -16.13 0.000011 0.05 -16.08
100. D(H 9,C 12,N 6,C 4) 166.60 -0.000058 0.15 166.75
101. D(H 17,C 13,N 0,C 1) 170.56 -0.000026 1.97 172.53
102. D(H 16,C 13,N 0,C 3) 111.33 -0.000149 1.95 113.28
103. D(H 16,C 13,N 0,C 1) -69.77 -0.000295 2.13 -67.65
104. D(H 15,C 13,N 0,C 3) -129.71 -0.000126 1.92 -127.79
105. D(H 15,C 13,N 0,C 1) 49.19 -0.000272 2.10 51.29
----------------------------------------------------------------------------
Geometry step timings:
Preparation and reading OPT file: 0.000 s ( 1.242 %)
Internal coordinates : 0.000 s ( 1.407 %)
B/P matrices and projection : 0.001 s (34.189 %)
Hessian update/contruction : 0.000 s (11.313 %)
Making the step : 0.001 s (27.566 %)
Converting the step to Cartesian: 0.000 s ( 3.146 %)
Storing new data : 0.000 s ( 1.187 %)
Checking convergence : 0.000 s ( 1.435 %)
Final printing : 0.001 s (18.515 %)
Total time : 0.004 s
Time for energy+gradient : 35.400 s
Time for complete geometry iter : 35.430 s
*************************************************************
* GEOMETRY OPTIMIZATION CYCLE 10 *
*************************************************************
---------------------------------
CARTESIAN COORDINATES (ANGSTROEM)
---------------------------------
N 1.538763 0.666979 -0.117041
C 1.708975 -0.730242 -0.248885
N 0.540579 -1.489024 -0.202378
C 0.310127 1.375288 0.047602
C -0.807398 0.468768 0.111448
C -0.693071 -0.913240 -0.030326
N -2.167200 0.701201 0.250465
C -2.761022 -0.528973 0.195834
N -1.899107 -1.534244 0.021055
H -3.890285 1.894543 0.298734
O 2.811876 -1.239489 -0.404454
O 0.259747 2.605714 0.114070
C -2.801013 1.991249 0.465429
C 2.768609 1.449503 -0.180893
H -3.849340 -0.642026 0.292415
H 3.348094 1.172565 -1.081546
H 3.404114 1.248678 0.705586
H 2.475821 2.513786 -0.201968
H -2.375045 2.737147 -0.228573
H -2.617253 2.353780 1.496679
H 0.648554 -2.496349 -0.329461
----------------------------
CARTESIAN COORDINATES (A.U.)
----------------------------
NO LB ZA FRAG MASS X Y Z
0 N 7.0000 0 14.007 2.907841 1.260408 -0.221175
1 C 6.0000 0 12.011 3.229495 -1.379958 -0.470324
2 N 7.0000 0 14.007 1.021547 -2.813847 -0.382440
3 C 6.0000 0 12.011 0.586056 2.598918 0.089954
4 C 6.0000 0 12.011 -1.525762 0.885844 0.210605
5 C 6.0000 0 12.011 -1.309715 -1.725773 -0.057308
6 N 7.0000 0 14.007 -4.095415 1.325078 0.473311
7 C 6.0000 0 12.011 -5.217575 -0.999614 0.370073
8 N 7.0000 0 14.007 -3.588793 -2.899301 0.039788
9 H 1.0000 0 1.008 -7.351574 3.580167 0.564525
10 O 8.0000 0 15.999 5.313676 -2.342296 -0.764307
11 O 8.0000 0 15.999 0.490851 4.924087 0.215561
12 C 6.0000 0 12.011 -5.293148 3.762915 0.879532
13 C 6.0000 0 12.011 5.231912 2.739164 -0.341838
14 H 1.0000 0 1.008 -7.274199 -1.213252 0.552584
15 H 1.0000 0 1.008 6.326982 2.215827 -2.043826
16 H 1.0000 0 1.008 6.432844 2.359660 1.333365
17 H 1.0000 0 1.008 4.678623 4.750368 -0.381663
18 H 1.0000 0 1.008 -4.488184 5.172457 -0.431941
19 H 1.0000 0 1.008 -4.945891 4.447999 2.828313
20 H 1.0000 0 1.008 1.225589 -4.717415 -0.622591
--------------------------------
INTERNAL COORDINATES (ANGSTROEM)
--------------------------------
N 0 0 0 0.000000000000 0.00000000 0.00000000
C 1 0 0 1.413712826891 0.00000000 0.00000000
N 2 1 0 1.393936790427 115.71933871 0.00000000
C 1 2 3 1.427709589434 127.20692496 359.53993629
C 4 1 2 1.440388199382 111.13376161 1.87405688
C 3 2 1 1.372232673229 121.95998934 359.57362759
N 5 4 1 1.386510998586 131.28800435 180.69110558
C 7 5 4 1.367090442546 105.73242044 177.65296667
N 8 7 5 1.335669821339 113.71489656 359.42548168
H 7 5 4 2.096524428444 154.65852307 10.80633455
O 2 1 3 1.224714443600 122.08859519 179.45123329
O 4 1 2 1.233249733251 122.43553062 182.24782334
C 10 7 5 1.106188524109 40.88038977 334.41163801
C 1 2 3 1.459088613237 115.11830079 180.58353025
H 8 7 5 1.098428937991 121.29678651 179.32011111
H 14 1 2 1.106198170667 110.05448336 51.28211287
H 14 1 2 1.109073467285 110.54163858 292.34605421
H 14 1 2 1.104023593382 107.11595230 172.52536698
H 13 10 7 1.104287537812 110.13219961 120.64319553
H 13 10 7 1.108455252407 109.39234573 238.52075031
H 3 2 1 1.021034970614 116.37489930 177.92306819
---------------------------
INTERNAL COORDINATES (A.U.)
---------------------------
N 0 0 0 0.000000000000 0.00000000 0.00000000
C 1 0 0 2.671530074835 0.00000000 0.00000000
N 2 1 0 2.634158781904 115.71933871 0.00000000
C 1 2 3 2.697980122804 127.20692496 359.53993629
C 4 1 2 2.721939223364 111.13376161 1.87405688
C 3 2 1 2.593143944421 121.95998934 359.57362759
N 5 4 1 2.620126068997 131.28800435 180.69110558
C 7 5 4 2.583426536713 105.73242044 177.65296667
N 8 7 5 2.524050167675 113.71489656 359.42548168
H 7 5 4 3.961857002835 154.65852307 10.80633455
O 2 1 3 2.314374890662 122.08859519 179.45123329
O 4 1 2 2.330504250575 122.43553062 182.24782334
C 10 7 5 2.090393363052 40.88038977 334.41163801
C 1 2 3 2.757277884141 115.11830079 180.58353025
H 8 7 5 2.075729870378 121.29678651 179.32011111
H 14 1 2 2.090411592405 110.05448336 51.28211287
H 14 1 2 2.095845115567 110.54163858 292.34605421
H 14 1 2 2.086302236879 107.11595230 172.52536698
H 13 10 7 2.086801019566 110.13219961 120.64319553
H 13 10 7 2.094676858755 109.39234573 238.52075031
H 3 2 1 1.929476467617 116.37489930 177.92306819
------------------------------------------------------------------------------
___
/ \ - 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 ... 21
Number of basis functions ... 222
Number of shells ... 102
Maximum angular momentum ... 2
Integral batch strategy ... SHARK/LIBINT Hybrid
RI-J (if used) integral strategy ... SPLIT-RIJ (Revised 2003 algorithm where possible)
Printlevel ... 1
Contraction scheme used ... SEGMENTED contraction
Prescreening option ... SCHWARTZ
Thresh ... 2.500e-11
Tcut ... 2.500e-12
Tpresel ... 2.500e-12
Coulomb Range Separation ... NOT USED
Exchange Range Separation ... NOT USED
Multipole approximations ... NOT USED
Finite Nucleus Model ... NOT USED
CABS basis ... NOT available
Auxiliary Coulomb fitting basis ... AVAILABLE
# of basis functions in Aux-J ... 725
# of shells in Aux-J ... 235
Maximum angular momentum in Aux-J ... 4
Auxiliary J/K fitting basis ... NOT available
Auxiliary Correlation fitting basis ... NOT available
Auxiliary 'external' fitting basis ... NOT available
Checking pre-screening integrals ... done ( 0.0 sec) Dimension = 102
=> SHARK Basis and OBASIS are compatible. Storing Pre-screening
Shell pair information
Shell pair cut-off parameter TPreSel ... 2.5e-12
Total number of shell pairs ... 5253
Shell pairs after pre-screening ... 4574
Total number of primitive shell pairs ... 19499
Primitive shell pairs kept ... 11762
la=0 lb=0: 1339 shell pairs
la=1 lb=0: 1646 shell pairs
la=1 lb=1: 530 shell pairs
la=2 lb=0: 596 shell pairs
la=2 lb=1: 384 shell pairs
la=2 lb=2: 79 shell pairs
Checking whether 4 symmetric matrices of dimension 222 fit in memory
:Max Core in MB = 4096.00
MB in use = 9.63
MB left = 4086.37
MB needed = 0.76
Data fit in memory = YES
Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.0 sec)
Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 806.651323848687 Eh
Diagonalization of the overlap matrix:
Smallest eigenvalue ... 6.326e-04
Time for diagonalization ... 0.005 sec
Threshold for overlap eigenvalues ... 1.000e-07
Number of eigenvalues below threshold ... 0
Time for construction of square roots ... 0.002 sec
Total time needed ... 0.007 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 ... 103835
Total number of batches ... 1635
Average number of points per batch ... 63
Average number of grid points per atom ... 4945
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: 44.0 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: 15.9 MB
----------------------------------------D-I-I-S--------------------------------------------
Iteration Energy (Eh) Delta-E RMSDP MaxDP DIISErr Damp Time(sec)
-------------------------------------------------------------------------------------------
*** Starting incremental Fock matrix formation ***
1 -639.8890400066096618 0.00e+00 6.14e-05 2.50e-03 7.60e-03 0.700 1.7
2 -639.8891312695781153 -9.13e-05 5.78e-05 2.29e-03 5.88e-03 0.700 1.3
***Turning on AO-DIIS***
3 -639.8892011502053947 -6.99e-05 4.51e-05 1.74e-03 4.27e-03 0.700 1.3
*** Initializing SOSCF ***
---------------------------------------S-O-S-C-F--------------------------------------
Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec)
--------------------------------------------------------------------------------------
4 -639.8892506010309944 -4.95e-05 1.11e-04 4.18e-03 3.03e-03 1.3
*** Restarting incremental Fock matrix formation ***
5 -639.8893662680910666 -1.16e-04 1.07e-05 3.25e-04 3.41e-05 1.7
6 -639.8893659410538248 3.27e-07 7.65e-06 2.78e-04 1.28e-04 1.5
7 -639.8893663572486048 -4.16e-07 2.35e-06 4.40e-05 1.14e-05 1.5
8 -639.8893663517252435 5.52e-09 1.34e-06 3.71e-05 2.58e-05 1.5
**** Energy Check signals convergence ****
*****************************************************
* SUCCESS *
* SCF CONVERGED AFTER 8 CYCLES *
*****************************************************
**** ENERGY FILE WAS UPDATED (orca.en.tmp) ****
----------------
TOTAL SCF ENERGY
----------------
Total Energy : -639.88936636068468 Eh -17412.27488 eV
Components:
Nuclear Repulsion : 806.65132384868696 Eh 21950.09844 eV
Electronic Energy : -1446.54069020937163 Eh -39362.37332 eV
One Electron Energy: -2471.26913126830823 Eh -67246.65182 eV
Two Electron Energy: 1024.72844105893660 Eh 27884.27849 eV
Virial components:
Potential Energy : -1273.73840812515709 Eh -34660.18417 eV
Kinetic Energy : 633.84904176447242 Eh 17247.90929 eV
Virial Ratio : 2.00952959490070
DFT components:
N(Alpha) : 47.000042607723 electrons
N(Beta) : 47.000042607723 electrons
N(Total) : 94.000085215446 electrons
E(X) : -81.788606749208 Eh
E(C) : -3.209466648158 Eh
E(XC) : -84.998073397367 Eh
---------------
SCF CONVERGENCE
---------------
Last Energy change ... -5.5234e-09 Tolerance : 1.0000e-08
Last MAX-Density change ... 3.7117e-05 Tolerance : 1.0000e-07
Last RMS-Density change ... 1.3398e-06 Tolerance : 5.0000e-09
Last DIIS Error ... 3.0339e-03 Tolerance : 5.0000e-07
Last Orbital Gradient ... 2.5773e-05 Tolerance : 1.0000e-05
Last Orbital Rotation ... 6.3638e-05 Tolerance : 1.0000e-05
Total SCF time: 0 days 0 hours 0 min 13 sec
Finished LeanSCF after 13.4 sec
Maximum memory used throughout the entire LEANSCF-calculation: 24.8 MB
-------------------------------------------------------------------------------
DFT DISPERSION CORRECTION
DFTD4 V3.4.0
-------------------------------------------------------------------------------
------------------------- ----------------
Dispersion correction -0.025394802
------------------------- ----------------
------------------------- --------------------
FINAL SINGLE POINT ENERGY -639.914761162200
------------------------- --------------------
------------------------------------------------------------------------------
ORCA SCF GRADIENT CALCULATION
------------------------------------------------------------------------------
Nuc. rep. gradient (SHARK) ... done ( 0.0 sec)
HCore & Overlap gradient (SHARK) ... done ( 0.4 sec)
Split-RIJ-J gradient (SHARK) ... done ( 2.2 sec)
XC gradient ... done ( 9.5 sec)
Dispersion correction ... done ( 0.0 sec)
-------------------
DISPERSION GRADIENT
-------------------
1 N : 0.000335549 0.000125153 -0.000020893
2 C : 0.000338633 -0.000236673 -0.000051560
3 N : 0.000145542 -0.000394398 -0.000042016
4 C : 0.000169201 0.000348347 0.000005209
5 C : -0.000356219 -0.000112043 0.000024759
6 C : -0.000573066 -0.000172437 0.000040475
7 N : -0.000339898 -0.000022634 0.000032047
8 C : 0.000103758 -0.000160306 -0.000023071
9 N : -0.000295091 -0.000387705 -0.000007224
10 H : -0.000078594 0.000074808 0.000009215
11 O : 0.000347516 -0.000272437 -0.000058510
12 O : 0.000131154 0.000521816 0.000008863
13 C : -0.000401839 0.000365727 0.000083562
14 C : 0.000421716 0.000255843 -0.000019760
15 H : -0.000087276 -0.000060341 0.000001798
16 H : 0.000095560 0.000037520 -0.000029895
17 H : 0.000103723 0.000044306 0.000025697
18 H : 0.000066580 0.000072696 -0.000003713
19 H : -0.000086280 0.000098387 -0.000003885
20 H : -0.000092351 0.000089646 0.000057050
21 H : 0.000051680 -0.000215276 -0.000028148
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 ... 0.0016432305
RMS gradient ... 0.0002070276
MAX gradient ... 0.0005730663
------------------
CARTESIAN GRADIENT
------------------
1 N : 0.000400246 0.000009171 -0.000066055
2 C : -0.002126948 0.001266288 0.001005264
3 N : -0.000478515 -0.000377640 0.000335325
4 C : 0.000265005 -0.001736211 0.000168856
5 C : -0.000439395 -0.000339265 0.000739129
6 C : -0.000078085 0.000488829 -0.000343169
7 N : 0.001050139 0.000201955 -0.000340030
8 C : 0.000896865 -0.000508109 0.000043835
9 N : 0.000341381 0.000483324 -0.000288701
10 H : -0.000426834 0.000362713 -0.000018152
11 O : 0.001058600 -0.000638436 -0.000519078
12 O : -0.000463836 0.001230189 -0.000369583
13 C : 0.000046350 -0.000166501 -0.000559236
14 C : -0.000216099 -0.000474890 -0.000813158
15 H : -0.000037241 0.000061894 0.000248089
16 H : 0.000040225 -0.000371345 0.000172602
17 H : 0.000122530 0.000112975 0.000377361
18 H : -0.000328684 0.000036425 0.000223759
19 H : -0.000246505 -0.000233804 0.000780782
20 H : 0.000154690 0.000288438 -0.000296965
21 H : 0.000466110 0.000304002 -0.000480877
Difference to translation invariance:
: 0.0000000000 0.0000000000 0.0000000000
Difference to rotation invariance:
: -0.0002144773 0.0002235180 -0.0003784731
Norm of the Cartesian gradient ... 0.0047068161
RMS gradient ... 0.0005930031
MAX gradient ... 0.0021269475
-------
TIMINGS
-------
Total SCF gradient time .... 12.199 sec
Densities .... 0.001 sec ( 0.0%)
One electron gradient .... 0.445 sec ( 3.6%)
RI-J Coulomb gradient .... 2.219 sec ( 18.2%)
XC gradient .... 9.499 sec ( 77.9%)
Maximum memory used throughout the entire SCFGRAD-calculation: 35.6 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 .... 21
Number of internal coordinates .... 105
Current Energy .... -639.914761162 Eh
Current gradient norm .... 0.004706816 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 .... 0.987550336
Lowest eigenvalues of augmented Hessian:
-0.000132242 0.000871615 0.008427191 0.012750921 0.017336265
Length of the computed step .... 0.159286379
The final length of the internal step .... 0.159286379
Converting the step to Cartesian space:
Initial RMS(Int)= 0.0155447589
Transforming coordinates:
Iter 0: RMS(Cart)= 0.0299603147 RMS(Int)= 0.6129507327
Iter 5: RMS(Cart)= 0.0000000150 RMS(Int)= 0.0000000112
done
Storing new coordinates .... done
The predicted energy change is .... -0.000067798
Previously predicted energy change .... -0.000039326
Actually observed energy change .... -0.000055755
Ratio of predicted to observed change .... 1.417767280
New trust radius .... 0.700000000
.--------------------.
----------------------|Geometry convergence|-------------------------
Item value Tolerance Converged
---------------------------------------------------------------------
Energy change -0.0000557548 0.0000050000 NO
RMS gradient 0.0003618850 0.0001000000 NO
MAX gradient 0.0012851895 0.0003000000 NO
RMS step 0.0155447589 0.0020000000 NO
MAX step 0.0715826241 0.0040000000 NO
-------------------------------------------------------------------------
........................................................
Max(Bonds) 0.0015 Max(Angles) 0.38
Max(Dihed) 4.10 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 -0.000848 0.0014 1.4151
2. B(N 2,C 1) 1.3939 -0.000767 0.0010 1.3949
3. B(C 3,N 0) 1.4277 -0.000302 0.0003 1.4280
4. B(C 4,C 3) 1.4404 -0.000583 0.0011 1.4414
5. B(C 5,C 4) 1.3940 -0.000391 0.0005 1.3945
6. B(C 5,N 2) 1.3722 -0.000634 0.0006 1.3729
7. B(N 6,C 4) 1.3865 -0.000875 0.0014 1.3879
8. B(C 7,N 6) 1.3671 -0.000015 -0.0002 1.3669
9. B(N 8,C 7) 1.3357 -0.000541 0.0005 1.3361
10. B(N 8,C 5) 1.3575 -0.000856 0.0012 1.3587
11. B(O 10,C 1) 1.2247 0.001285 -0.0011 1.2236
12. B(O 11,C 3) 1.2332 0.001227 -0.0010 1.2323
13. B(C 12,H 9) 1.1062 0.000393 -0.0005 1.1056
14. B(C 12,N 6) 1.4533 0.000406 -0.0004 1.4529
15. B(C 13,N 0) 1.4591 -0.000690 0.0012 1.4603
16. B(H 14,C 7) 1.0984 0.000051 -0.0001 1.0984
17. B(H 15,C 13) 1.1062 -0.000032 0.0006 1.1068
18. B(H 16,C 13) 1.1091 0.000354 -0.0013 1.1078
19. B(H 17,C 13) 1.1040 0.000121 -0.0001 1.1040
20. B(H 18,C 12) 1.1043 -0.000747 0.0015 1.1057
21. B(H 19,C 12) 1.1085 -0.000158 0.0003 1.1087
22. B(H 20,N 2) 1.0210 -0.000191 0.0004 1.0214
23. A(C 1,N 0,C 3) 127.21 -0.000178 0.16 127.37
24. A(C 3,N 0,C 13) 117.67 0.000395 -0.12 117.55
25. A(C 1,N 0,C 13) 115.12 -0.000219 -0.05 115.07
26. A(N 0,C 1,N 2) 115.72 0.000461 -0.11 115.61
27. A(N 0,C 1,O 10) 122.09 -0.000066 0.03 122.12
28. A(N 2,C 1,O 10) 122.19 -0.000399 0.20 122.39
29. A(C 1,N 2,C 5) 121.96 -0.000330 0.17 122.13
30. A(C 5,N 2,H 20) 121.64 0.000684 -0.22 121.43
31. A(C 1,N 2,H 20) 116.37 -0.000358 0.03 116.40
32. A(C 4,C 3,O 11) 126.43 -0.000381 0.09 126.52
33. A(N 0,C 3,C 4) 111.13 -0.000104 0.00 111.14
34. A(N 0,C 3,O 11) 122.44 0.000484 -0.07 122.36
35. A(C 3,C 4,N 6) 131.29 -0.000211 0.03 131.31
36. A(C 3,C 4,C 5) 123.77 0.000008 0.02 123.79
37. A(C 5,C 4,N 6) 104.88 0.000194 -0.05 104.83
38. A(N 2,C 5,C 4) 120.16 0.000136 -0.06 120.11
39. A(C 4,C 5,N 8) 112.14 0.000140 0.00 112.14
40. A(N 2,C 5,N 8) 127.70 -0.000277 0.06 127.76
41. A(C 7,N 6,C 12) 127.97 0.000081 -0.00 127.97
42. A(C 4,N 6,C 12) 126.25 0.000295 -0.05 126.20
43. A(C 4,N 6,C 7) 105.73 -0.000376 0.05 105.78
44. A(N 6,C 7,N 8) 113.71 0.000250 -0.00 113.71
45. A(N 8,C 7,H 14) 124.99 -0.000037 -0.02 124.97
46. A(N 6,C 7,H 14) 121.30 -0.000213 0.03 121.32
47. A(C 5,N 8,C 7) 103.53 -0.000211 0.00 103.53
48. A(N 6,C 12,H 18) 109.78 0.000183 0.05 109.83
49. A(N 6,C 12,H 9) 109.24 0.000627 -0.30 108.94
50. A(H 18,C 12,H 19) 107.45 -0.000552 0.30 107.74
51. A(H 9,C 12,H 19) 109.39 -0.000127 -0.06 109.33
52. A(N 6,C 12,H 19) 110.83 0.000103 -0.03 110.80
53. A(H 9,C 12,H 18) 110.13 -0.000258 0.05 110.18
54. A(H 16,C 13,H 17) 109.99 -0.000026 0.33 110.31
55. A(H 15,C 13,H 17) 111.39 0.000478 -0.38 111.01
56. A(N 0,C 13,H 17) 107.12 -0.000433 0.02 107.14
57. A(H 15,C 13,H 16) 107.77 0.000034 -0.08 107.70
58. A(N 0,C 13,H 16) 110.54 0.000056 -0.08 110.46
59. A(N 0,C 13,H 15) 110.05 -0.000106 0.19 110.24
60. D(O 10,C 1,N 0,C 3) 178.99 -0.000271 0.56 179.56
61. D(N 2,C 1,N 0,C 3) -0.46 0.000131 0.22 -0.24
62. D(O 10,C 1,N 0,C 13) 0.03 -0.000167 -0.12 -0.09
63. D(N 2,C 1,N 0,C 13) -179.42 0.000235 -0.47 -179.88
64. D(H 20,N 2,C 1,N 0) 177.92 -0.000351 0.71 178.63
65. D(H 20,N 2,C 1,O 10) -1.53 0.000050 0.37 -1.15
66. D(C 5,N 2,C 1,O 10) -179.88 0.000204 0.22 -179.66
67. D(C 5,N 2,C 1,N 0) -0.43 -0.000197 0.55 0.12
68. D(O 11,C 3,N 0,C 13) 1.18 0.000129 -0.65 0.53
69. D(O 11,C 3,N 0,C 1) -177.75 0.000242 -1.35 -179.10
70. D(C 4,C 3,N 0,C 1) 1.87 0.000054 -0.91 0.96
71. D(C 4,C 3,N 0,C 13) -179.19 -0.000059 -0.21 -179.41
72. D(N 6,C 4,C 3,N 0) -179.31 0.000047 0.33 -178.98
73. D(C 5,C 4,C 3,O 11) 176.98 -0.000383 1.38 178.36
74. D(C 5,C 4,C 3,N 0) -2.63 -0.000190 0.90 -1.73
75. D(N 6,C 4,C 3,O 11) 0.30 -0.000146 0.81 1.11
76. D(N 8,C 5,C 4,N 6) -0.32 -0.000035 0.13 -0.19
77. D(N 2,C 5,C 4,N 6) 179.47 -0.000054 0.15 179.61
78. D(N 2,C 5,C 4,C 3) 2.05 0.000140 -0.30 1.75
79. D(N 8,C 5,N 2,H 20) 1.15 0.000234 -0.61 0.54
80. D(N 8,C 5,N 2,C 1) 179.41 0.000053 -0.47 178.94
81. D(N 8,C 5,C 4,C 3) -177.74 0.000159 -0.31 -178.05
82. D(C 4,C 5,N 2,H 20) -178.60 0.000255 -0.63 -179.24
83. D(C 4,C 5,N 2,C 1) -0.34 0.000074 -0.49 -0.83
84. D(C 12,N 6,C 4,C 5) 178.19 0.000124 -0.15 178.04
85. D(C 12,N 6,C 4,C 3) -4.67 -0.000082 0.35 -4.32
86. D(C 7,N 6,C 4,C 5) 0.51 0.000136 0.01 0.52
87. D(C 7,N 6,C 4,C 3) 177.65 -0.000070 0.51 178.16
88. D(H 14,C 7,N 6,C 4) 179.32 -0.000146 0.37 179.69
89. D(N 8,C 7,N 6,C 12) -178.20 -0.000202 -0.01 -178.21
90. D(N 8,C 7,N 6,C 4) -0.57 -0.000208 -0.17 -0.75
91. D(H 14,C 7,N 6,C 12) 1.69 -0.000140 0.54 2.23
92. D(C 5,N 8,C 7,H 14) -179.52 0.000118 -0.33 -179.85
93. D(C 5,N 8,C 7,N 6) 0.37 0.000182 0.25 0.62
94. D(C 7,N 8,C 5,C 4) -0.02 -0.000086 -0.22 -0.24
95. D(C 7,N 8,C 5,N 2) -179.78 -0.000066 -0.24 -180.03
96. D(H 19,C 12,N 6,C 4) -72.65 0.000336 -0.04 -72.69
97. D(H 18,C 12,N 6,C 7) -136.94 -0.000189 0.14 -136.80
98. D(H 18,C 12,N 6,C 4) 45.89 -0.000167 0.34 46.23
99. D(H 9,C 12,N 6,C 7) -16.09 -0.000001 0.04 -16.04
100. D(H 9,C 12,N 6,C 4) 166.75 0.000022 0.24 166.99
101. D(H 17,C 13,N 0,C 1) 172.53 0.000023 3.73 176.26
102. D(H 16,C 13,N 0,C 3) 113.28 -0.000141 3.49 116.78
103. D(H 16,C 13,N 0,C 1) -67.65 -0.000240 4.10 -63.55
104. D(H 15,C 13,N 0,C 3) -127.78 -0.000131 3.46 -124.32
105. D(H 15,C 13,N 0,C 1) 51.28 -0.000230 4.07 55.35
----------------------------------------------------------------------------
Geometry step timings:
Preparation and reading OPT file: 0.000 s ( 0.807 %)
Internal coordinates : 0.000 s ( 0.876 %)
B/P matrices and projection : 0.001 s (29.958 %)
Hessian update/contruction : 0.001 s (13.676 %)
Making the step : 0.001 s (30.304 %)
Converting the step to Cartesian: 0.000 s ( 4.313 %)
Storing new data : 0.000 s ( 1.430 %)
Checking convergence : 0.000 s ( 1.545 %)
Final printing : 0.001 s (17.066 %)
Total time : 0.004 s
Time for energy+gradient : 27.218 s
Time for complete geometry iter : 27.254 s
*************************************************************
* GEOMETRY OPTIMIZATION CYCLE 11 *
*************************************************************
---------------------------------
CARTESIAN COORDINATES (ANGSTROEM)
---------------------------------
N 1.539089 0.666663 -0.121118
C 1.711601 -0.732079 -0.247435
N 0.541766 -1.489708 -0.190814
C 0.311657 1.375874 0.050964
C -0.807755 0.469555 0.108981
C -0.693514 -0.913727 -0.025852
N -2.169222 0.702024 0.245658
C -2.762990 -0.528226 0.197105
N -1.901008 -1.534523 0.024793
H -3.890961 1.889371 0.291752
O 2.814280 -1.240021 -0.400305
O 0.265757 2.604424 0.135297
C -2.802527 1.992541 0.456442
C 2.769529 1.450580 -0.184670
H -3.851850 -0.640643 0.287276
H 3.318809 1.225991 -1.118948
H 3.433669 1.198328 0.665334
H 2.479747 2.514972 -0.141907
H -2.379648 2.736663 -0.243654
H -2.620211 2.356940 1.487565
H 0.648310 -2.499381 -0.302672
----------------------------
CARTESIAN COORDINATES (A.U.)
----------------------------
NO LB ZA FRAG MASS X Y Z
0 N 7.0000 0 14.007 2.908456 1.259811 -0.228880
1 C 6.0000 0 12.011 3.234457 -1.383428 -0.467585
2 N 7.0000 0 14.007 1.023789 -2.815140 -0.360586
3 C 6.0000 0 12.011 0.588946 2.600025 0.096309
4 C 6.0000 0 12.011 -1.526436 0.887330 0.205945
5 C 6.0000 0 12.011 -1.310551 -1.726694 -0.048853
6 N 7.0000 0 14.007 -4.099236 1.326633 0.464226
7 C 6.0000 0 12.011 -5.221295 -0.998203 0.372475
8 N 7.0000 0 14.007 -3.592384 -2.899829 0.046852
9 H 1.0000 0 1.008 -7.352851 3.570394 0.551331
10 O 8.0000 0 15.999 5.318218 -2.343301 -0.756468
11 O 8.0000 0 15.999 0.502208 4.921647 0.255674
12 C 6.0000 0 12.011 -5.296008 3.765357 0.862550
13 C 6.0000 0 12.011 5.233651 2.741198 -0.348976
14 H 1.0000 0 1.008 -7.278942 -1.210640 0.542873
15 H 1.0000 0 1.008 6.271639 2.316788 -2.114506
16 H 1.0000 0 1.008 6.488695 2.264511 1.257299
17 H 1.0000 0 1.008 4.686043 4.752608 -0.268165
18 H 1.0000 0 1.008 -4.496883 5.171544 -0.460440
19 H 1.0000 0 1.008 -4.951482 4.453971 2.811090
20 H 1.0000 0 1.008 1.225129 -4.723145 -0.571967
--------------------------------
INTERNAL COORDINATES (ANGSTROEM)
--------------------------------
N 0 0 0 0.000000000000 0.00000000 0.00000000
C 1 0 0 1.414989292045 0.00000000 0.00000000
N 2 1 0 1.394891720845 115.53347461 0.00000000
C 1 2 3 1.427999003214 127.33652332 359.75967041
C 4 1 2 1.441479403029 111.10554856 0.98039690
C 3 2 1 1.372910197722 122.11316538 0.11202397
N 5 4 1 1.387917309953 131.33224453 181.03151557
C 7 5 4 1.366906627499 105.77512087 178.17149650
N 8 7 5 1.336166282706 113.71447114 359.25592735
H 7 5 4 2.091961422393 154.76639326 10.99398206
O 2 1 3 1.223632145028 122.09761301 179.77762091
O 4 1 2 1.232296001268 122.37098986 180.90731797
C 10 7 5 1.105647445268 41.06460416 334.77857705
C 1 2 3 1.460324511061 115.08962599 180.12832200
H 8 7 5 1.098354948344 121.32117998 179.69116665
H 14 1 2 1.106807842320 110.24034452 55.34797532
H 14 1 2 1.107800205773 110.45742026 296.44559425
H 14 1 2 1.103962217203 107.14025307 176.25815075
H 13 10 7 1.105747907906 110.17990732 120.54361869
H 13 10 7 1.108710626005 109.33419379 238.77667167
H 3 2 1 1.021422076756 116.42157178 178.60430912
---------------------------
INTERNAL COORDINATES (A.U.)
---------------------------
N 0 0 0 0.000000000000 0.00000000 0.00000000
C 1 0 0 2.673942244397 0.00000000 0.00000000
N 2 1 0 2.635963338871 115.53347461 0.00000000
C 1 2 3 2.698527035587 127.33652332 359.75967041
C 4 1 2 2.724001299412 111.10554856 0.98039690
C 3 2 1 2.594424280161 122.11316538 0.11202397
N 5 4 1 2.622783612339 131.33224453 181.03151557
C 7 5 4 2.583079176614 105.77512087 178.17149650
N 8 7 5 2.524988343693 113.71447114 359.25592735
H 7 5 4 3.953234171050 154.76639326 10.99398206
O 2 1 3 2.312329642766 122.09761301 179.77762091
O 4 1 2 2.328701958323 122.37098986 180.90731797
C 10 7 5 2.089370872226 41.06460416 334.77857705
C 1 2 3 2.759613392559 115.08962599 180.12832200
H 8 7 5 2.075590050207 121.32117998 179.69116665
H 14 1 2 2.091563704862 110.24034452 55.34797532
H 14 1 2 2.093439000013 110.45742026 296.44559425
H 14 1 2 2.086186252711 107.14025307 176.25815075
H 13 10 7 2.089560719099 110.17990732 120.54361869
H 13 10 7 2.095159444918 109.33419379 238.77667167
H 3 2 1 1.930207992210 116.42157178 178.60430912
------------------------------------------------------------------------------
___
/ \ - 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 ... 21
Number of basis functions ... 222
Number of shells ... 102
Maximum angular momentum ... 2
Integral batch strategy ... SHARK/LIBINT Hybrid
RI-J (if used) integral strategy ... SPLIT-RIJ (Revised 2003 algorithm where possible)
Printlevel ... 1
Contraction scheme used ... SEGMENTED contraction
Prescreening option ... SCHWARTZ
Thresh ... 2.500e-11
Tcut ... 2.500e-12
Tpresel ... 2.500e-12
Coulomb Range Separation ... NOT USED
Exchange Range Separation ... NOT USED
Multipole approximations ... NOT USED
Finite Nucleus Model ... NOT USED
CABS basis ... NOT available
Auxiliary Coulomb fitting basis ... AVAILABLE
# of basis functions in Aux-J ... 725
# of shells in Aux-J ... 235
Maximum angular momentum in Aux-J ... 4
Auxiliary J/K fitting basis ... NOT available
Auxiliary Correlation fitting basis ... NOT available
Auxiliary 'external' fitting basis ... NOT available
Checking pre-screening integrals ... done ( 0.0 sec) Dimension = 102
=> SHARK Basis and OBASIS are compatible. Storing Pre-screening
Shell pair information
Shell pair cut-off parameter TPreSel ... 2.5e-12
Total number of shell pairs ... 5253
Shell pairs after pre-screening ... 4572
Total number of primitive shell pairs ... 19499
Primitive shell pairs kept ... 11755
la=0 lb=0: 1338 shell pairs
la=1 lb=0: 1646 shell pairs
la=1 lb=1: 530 shell pairs
la=2 lb=0: 595 shell pairs
la=2 lb=1: 384 shell pairs
la=2 lb=2: 79 shell pairs
Checking whether 4 symmetric matrices of dimension 222 fit in memory
:Max Core in MB = 4096.00
MB in use = 9.62
MB left = 4086.38
MB needed = 0.76
Data fit in memory = YES
Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.0 sec)
Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 806.343491937908 Eh
Diagonalization of the overlap matrix:
Smallest eigenvalue ... 6.333e-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 ... 103838
Total number of batches ... 1635
Average number of points per batch ... 63
Average number of grid points per atom ... 4945
Grids setup in 1.1 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: 44.0 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: 15.9 MB
----------------------------------------D-I-I-S--------------------------------------------
Iteration Energy (Eh) Delta-E RMSDP MaxDP DIISErr Damp Time(sec)
-------------------------------------------------------------------------------------------
*** Starting incremental Fock matrix formation ***
1 -639.8883568260055199 0.00e+00 1.02e-04 4.87e-03 1.60e-02 0.700 1.9
2 -639.8886637121943295 -3.07e-04 9.56e-05 4.46e-03 1.24e-02 0.700 1.4
***Turning on AO-DIIS***
3 -639.8888988859837355 -2.35e-04 7.50e-05 3.38e-03 8.98e-03 0.700 1.3
4 -639.8890652494558253 -1.66e-04 1.85e-04 8.12e-03 6.38e-03 0.000 1.6
*** Initializing SOSCF ***
---------------------------------------S-O-S-C-F--------------------------------------
Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec)
--------------------------------------------------------------------------------------
5 -639.8894546460226138 -3.89e-04 1.40e-05 4.46e-04 2.94e-04 1.6
*** Restarting incremental Fock matrix formation ***
6 -639.8894543678038644 2.78e-07 3.68e-05 1.25e-03 1.61e-04 2.1
7 -639.8894479179621158 6.45e-06 2.92e-05 9.56e-04 5.59e-04 1.5
8 -639.8894550472889478 -7.13e-06 4.84e-06 1.17e-04 2.62e-05 1.5
9 -639.8894549629458197 8.43e-08 3.53e-06 9.50e-05 7.29e-05 1.4
10 -639.8894550604331926 -9.75e-08 1.49e-06 5.04e-05 7.75e-06 1.3
11 -639.8894550500899641 1.03e-08 9.93e-07 3.10e-05 1.46e-05 1.3
12 -639.8894550578891085 -7.80e-09 3.28e-07 9.28e-06 1.72e-06 1.3
**** Energy Check signals convergence ****
*****************************************************
* SUCCESS *
* SCF CONVERGED AFTER 12 CYCLES *
*****************************************************
**** ENERGY FILE WAS UPDATED (orca.en.tmp) ****
----------------
TOTAL SCF ENERGY
----------------
Total Energy : -639.88945505537890 Eh -17412.27730 eV
Components:
Nuclear Repulsion : 806.34349193790763 Eh 21941.72191 eV
Electronic Energy : -1446.23294699328653 Eh -39353.99921 eV
One Electron Energy: -2470.66080464231709 Eh -67230.09841 eV
Two Electron Energy: 1024.42785764903056 Eh 27876.09920 eV
Virial components:
Potential Energy : -1273.72547902635461 Eh -34659.83236 eV
Kinetic Energy : 633.83602397097570 Eh 17247.55506 eV
Virial Ratio : 2.00955046866298
DFT components:
N(Alpha) : 47.000052167953 electrons
N(Beta) : 47.000052167953 electrons
N(Total) : 94.000104335907 electrons
E(X) : -81.785504980829 Eh
E(C) : -3.209161286367 Eh
E(XC) : -84.994666267196 Eh
---------------
SCF CONVERGENCE
---------------
Last Energy change ... 7.7991e-09 Tolerance : 1.0000e-08
Last MAX-Density change ... 9.2764e-06 Tolerance : 1.0000e-07
Last RMS-Density change ... 3.2770e-07 Tolerance : 5.0000e-09
Last DIIS Error ... 2.9375e-04 Tolerance : 5.0000e-07
Last Orbital Gradient ... 1.7206e-06 Tolerance : 1.0000e-05
Last Orbital Rotation ... 6.7506e-06 Tolerance : 1.0000e-05
Total SCF time: 0 days 0 hours 0 min 19 sec
Finished LeanSCF after 19.8 sec
Maximum memory used throughout the entire LEANSCF-calculation: 24.9 MB
-------------------------------------------------------------------------------
DFT DISPERSION CORRECTION
DFTD4 V3.4.0
-------------------------------------------------------------------------------
------------------------- ----------------
Dispersion correction -0.025383464
------------------------- ----------------
------------------------- --------------------
FINAL SINGLE POINT ENERGY -639.914838519626
------------------------- --------------------
------------------------------------------------------------------------------
ORCA SCF GRADIENT CALCULATION
------------------------------------------------------------------------------
Nuc. rep. gradient (SHARK) ... done ( 0.0 sec)
HCore & Overlap gradient (SHARK) ... done ( 0.4 sec)
Split-RIJ-J gradient (SHARK) ... done ( 2.4 sec)
XC gradient ... done ( 9.9 sec)
Dispersion correction ... done ( 0.0 sec)
-------------------
DISPERSION GRADIENT
-------------------
1 N : 0.000335241 0.000125054 -0.000022341
2 C : 0.000339865 -0.000237022 -0.000051563
3 N : 0.000146215 -0.000394535 -0.000041054
4 C : 0.000169929 0.000348934 0.000006662
5 C : -0.000347152 -0.000106036 0.000024258
6 C : -0.000552375 -0.000180288 0.000037522
7 N : -0.000343122 -0.000019068 0.000030926
8 C : 0.000076403 -0.000161017 -0.000020636
9 N : -0.000295339 -0.000388495 -0.000006947
10 H : -0.000078524 0.000074769 0.000008817
11 O : 0.000347284 -0.000272584 -0.000057008
12 O : 0.000133226 0.000521040 0.000015402
13 C : -0.000402212 0.000366117 0.000080642
14 C : 0.000420923 0.000256133 -0.000021565
15 H : -0.000087953 -0.000060345 0.000001843
16 H : 0.000096052 0.000040347 -0.000032319
17 H : 0.000103105 0.000041727 0.000023392
18 H : 0.000066317 0.000072468 -0.000002468
19 H : -0.000086925 0.000098260 -0.000004479
20 H : -0.000092397 0.000089781 0.000056154
21 H : 0.000051439 -0.000215239 -0.000025237
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 ... 0.0016341851
RMS gradient ... 0.0002058880
MAX gradient ... 0.0005523747
------------------
CARTESIAN GRADIENT
------------------
1 N : -0.000477314 0.000004474 0.000017602
2 C : -0.000000832 -0.000261270 0.000247486
3 N : -0.000394866 0.000393000 0.000647912
4 C : 0.000303475 -0.000025627 -0.000760154
5 C : 0.000304275 -0.000086356 0.000841409
6 C : 0.000048436 -0.000129091 -0.000159132
7 N : -0.000532548 0.000233357 -0.000558866
8 C : 0.000190744 -0.000199873 0.000908475
9 N : -0.000403007 -0.000047093 -0.000850237
10 H : 0.000037822 -0.000086696 0.000081324
11 O : 0.000280043 -0.000071703 -0.000217523
12 O : 0.000114500 0.000040908 0.000232623
13 C : -0.000014019 -0.000236581 -0.000236567
14 C : 0.000242295 0.000040960 -0.000169603
15 H : -0.000004494 0.000060993 0.000074959
16 H : 0.000106651 -0.000177411 0.000138476
17 H : -0.000044563 0.000133505 -0.000086894
18 H : -0.000186251 0.000110878 0.000111394
19 H : 0.000105964 0.000280688 -0.000047936
20 H : -0.000015476 0.000040902 0.000056994
21 H : 0.000339165 -0.000017963 -0.000271743
Difference to translation invariance:
: -0.0000000000 -0.0000000000 0.0000000000
Difference to rotation invariance:
: -0.0001785701 0.0001657111 -0.0003570387
Norm of the Cartesian gradient ... 0.0024314150
RMS gradient ... 0.0003063295
MAX gradient ... 0.0009084750
-------
TIMINGS
-------
Total SCF gradient time .... 12.727 sec
Densities .... 0.001 sec ( 0.0%)
One electron gradient .... 0.429 sec ( 3.4%)
RI-J Coulomb gradient .... 2.356 sec ( 18.5%)
XC gradient .... 9.905 sec ( 77.8%)
Maximum memory used throughout the entire SCFGRAD-calculation: 35.6 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 .... 21
Number of internal coordinates .... 105
Current Energy .... -639.914838520 Eh
Current gradient norm .... 0.002431415 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 .... 0.982453082
Lowest eigenvalues of augmented Hessian:
-0.000057889 0.000709869 0.008059903 0.011405030 0.017320938
Length of the computed step .... 0.189841020
The final length of the internal step .... 0.189841020
Converting the step to Cartesian space:
Initial RMS(Int)= 0.0185265865
Transforming coordinates:
Iter 0: RMS(Cart)= 0.0359621209 RMS(Int)= 0.8614707292
Iter 5: RMS(Cart)= 0.0000000551 RMS(Int)= 0.0000000408
done
Storing new coordinates .... done
The predicted energy change is .... -0.000029988
Previously predicted energy change .... -0.000067798
Actually observed energy change .... -0.000077357
Ratio of predicted to observed change .... 1.140990275
New trust radius .... 0.700000000
.--------------------.
----------------------|Geometry convergence|-------------------------
Item value Tolerance Converged
---------------------------------------------------------------------
Energy change -0.0000773574 0.0000050000 NO
RMS gradient 0.0001502401 0.0001000000 NO
MAX gradient 0.0004626156 0.0003000000 NO
RMS step 0.0185265865 0.0020000000 NO
MAX step 0.0862771165 0.0040000000 NO
-------------------------------------------------------------------------
........................................................
Max(Bonds) 0.0007 Max(Angles) 0.42
Max(Dihed) 4.94 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) 1.4150 0.000027 0.0001 1.4151
2. B(N 2,C 1) 1.3949 0.000026 0.0002 1.3951
3. B(C 3,N 0) 1.4280 -0.000323 0.0005 1.4285
4. B(C 4,C 3) 1.4415 0.000178 0.0002 1.4416
5. B(C 5,C 4) 1.3945 0.000107 0.0001 1.3946
6. B(C 5,N 2) 1.3729 0.000084 0.0001 1.3730
7. B(N 6,C 4) 1.3879 0.000303 0.0001 1.3880
8. B(C 7,N 6) 1.3669 0.000071 -0.0001 1.3668
9. B(N 8,C 7) 1.3362 0.000015 0.0001 1.3363
10. B(N 8,C 5) 1.3587 0.000291 0.0000 1.3587
11. B(O 10,C 1) 1.2236 0.000310 -0.0004 1.2232
12. B(O 11,C 3) 1.2323 0.000053 -0.0002 1.2321
13. B(C 12,H 9) 1.1056 -0.000039 -0.0001 1.1056
14. B(C 12,N 6) 1.4529 -0.000081 -0.0002 1.4527
15. B(C 13,N 0) 1.4603 0.000162 0.0000 1.4604
16. B(H 14,C 7) 1.0984 0.000003 -0.0000 1.0983
17. B(H 15,C 13) 1.1068 -0.000032 0.0007 1.1075
18. B(H 16,C 13) 1.1078 -0.000122 -0.0006 1.1072
19. B(H 17,C 13) 1.1040 0.000164 -0.0002 1.1037
20. B(H 18,C 12) 1.1057 0.000257 -0.0002 1.1055
21. B(H 19,C 12) 1.1087 0.000063 -0.0000 1.1087
22. B(H 20,N 2) 1.0214 0.000082 0.0000 1.0214
23. A(C 1,N 0,C 3) 127.34 0.000108 -0.00 127.33
24. A(C 3,N 0,C 13) 117.57 -0.000272 0.13 117.70
25. A(C 1,N 0,C 13) 115.09 0.000164 -0.14 114.95
26. A(N 0,C 1,N 2) 115.53 -0.000164 -0.02 115.51
27. A(N 0,C 1,O 10) 122.10 0.000023 -0.07 122.02
28. A(N 2,C 1,O 10) 122.37 0.000141 0.06 122.43
29. A(C 1,N 2,C 5) 122.11 0.000225 -0.04 122.07
30. A(C 5,N 2,H 20) 121.45 0.000234 -0.03 121.42
31. A(C 1,N 2,H 20) 116.42 -0.000463 0.08 116.50
32. A(C 4,C 3,O 11) 126.52 0.000071 -0.01 126.51
33. A(N 0,C 3,C 4) 111.11 0.000068 -0.05 111.06
34. A(N 0,C 3,O 11) 122.37 -0.000139 0.06 122.43
35. A(C 3,C 4,N 6) 131.33 0.000057 -0.01 131.32
36. A(C 3,C 4,C 5) 123.79 -0.000029 0.02 123.81
37. A(C 5,C 4,N 6) 104.83 -0.000033 -0.01 104.82
38. A(N 2,C 5,C 4) 120.10 -0.000212 -0.00 120.09
39. A(C 4,C 5,N 8) 112.14 0.000005 -0.00 112.14
40. A(N 2,C 5,N 8) 127.77 0.000206 0.00 127.77
41. A(C 7,N 6,C 12) 127.97 -0.000008 -0.01 127.96
42. A(C 4,N 6,C 12) 126.20 0.000043 -0.00 126.20
43. A(C 4,N 6,C 7) 105.78 -0.000040 0.02 105.79
44. A(N 6,C 7,N 8) 113.71 0.000109 -0.01 113.70
45. A(N 8,C 7,H 14) 124.96 0.000010 -0.01 124.95
46. A(N 6,C 7,H 14) 121.32 -0.000122 0.02 121.34
47. A(C 5,N 8,C 7) 103.53 -0.000046 0.01 103.54
48. A(N 6,C 12,H 18) 109.83 0.000231 -0.01 109.81
49. A(N 6,C 12,H 9) 108.94 -0.000159 -0.04 108.90
50. A(H 18,C 12,H 19) 107.74 -0.000070 0.06 107.81
51. A(H 9,C 12,H 19) 109.33 -0.000050 0.00 109.34
52. A(N 6,C 12,H 19) 110.80 -0.000002 0.01 110.81
53. A(H 9,C 12,H 18) 110.18 0.000052 -0.01 110.17
54. A(H 16,C 13,H 17) 110.32 -0.000027 0.42 110.73
55. A(H 15,C 13,H 17) 111.01 0.000203 -0.34 110.67
56. A(N 0,C 13,H 17) 107.14 -0.000240 -0.08 107.06
57. A(H 15,C 13,H 16) 107.70 -0.000100 -0.09 107.60
58. A(N 0,C 13,H 16) 110.46 0.000117 -0.15 110.31
59. A(N 0,C 13,H 15) 110.24 0.000052 0.24 110.48
60. D(O 10,C 1,N 0,C 3) 179.54 -0.000128 -0.20 179.34
61. D(N 2,C 1,N 0,C 3) -0.24 0.000037 -0.09 -0.33
62. D(O 10,C 1,N 0,C 13) -0.09 -0.000125 -0.09 -0.19
63. D(N 2,C 1,N 0,C 13) -179.87 0.000040 0.02 -179.85
64. D(H 20,N 2,C 1,N 0) 178.60 -0.000184 0.17 178.77
65. D(H 20,N 2,C 1,O 10) -1.17 -0.000019 0.28 -0.89
66. D(C 5,N 2,C 1,O 10) -179.66 0.000122 0.40 -179.27
67. D(C 5,N 2,C 1,N 0) 0.11 -0.000043 0.29 0.40
68. D(O 11,C 3,N 0,C 13) 0.53 -0.000121 0.02 0.55
69. D(O 11,C 3,N 0,C 1) -179.09 -0.000120 0.12 -178.97
70. D(C 4,C 3,N 0,C 1) 0.98 0.000061 -0.19 0.79
71. D(C 4,C 3,N 0,C 13) -179.40 0.000059 -0.29 -179.69
72. D(N 6,C 4,C 3,N 0) -178.97 0.000009 0.19 -178.78
73. D(C 5,C 4,C 3,O 11) 178.36 0.000027 0.00 178.36
74. D(C 5,C 4,C 3,N 0) -1.71 -0.000163 0.34 -1.37
75. D(N 6,C 4,C 3,O 11) 1.11 0.000199 -0.15 0.96
76. D(N 8,C 5,C 4,N 6) -0.19 0.000047 -0.02 -0.22
77. D(N 2,C 5,C 4,N 6) 179.62 0.000033 -0.06 179.56
78. D(N 2,C 5,C 4,C 3) 1.75 0.000164 -0.18 1.58
79. D(N 8,C 5,N 2,H 20) 0.52 0.000089 -0.07 0.45
80. D(N 8,C 5,N 2,C 1) 178.93 -0.000069 -0.21 178.72
81. D(N 8,C 5,C 4,C 3) -178.06 0.000178 -0.14 -178.20
82. D(C 4,C 5,N 2,H 20) -179.26 0.000106 -0.03 -179.30
83. D(C 4,C 5,N 2,C 1) -0.84 -0.000052 -0.18 -1.02
84. D(C 12,N 6,C 4,C 5) 178.05 0.000082 -0.22 177.83
85. D(C 12,N 6,C 4,C 3) -4.31 -0.000066 -0.09 -4.40
86. D(C 7,N 6,C 4,C 5) 0.53 0.000188 -0.33 0.20
87. D(C 7,N 6,C 4,C 3) 178.17 0.000040 -0.20 177.97
88. D(H 14,C 7,N 6,C 4) 179.69 -0.000072 0.14 179.83
89. D(N 8,C 7,N 6,C 12) -178.20 -0.000276 0.47 -177.73
90. D(N 8,C 7,N 6,C 4) -0.74 -0.000383 0.58 -0.17
91. D(H 14,C 7,N 6,C 12) 2.23 0.000036 0.04 2.27
92. D(C 5,N 8,C 7,H 14) -179.84 0.000075 -0.17 -180.01
93. D(C 5,N 8,C 7,N 6) 0.61 0.000401 -0.58 0.03
94. D(C 7,N 8,C 5,C 4) -0.24 -0.000265 0.38 0.14
95. D(C 7,N 8,C 5,N 2) 179.97 -0.000249 0.41 180.38
96. D(H 19,C 12,N 6,C 4) -72.69 -0.000049 0.17 -72.51
97. D(H 18,C 12,N 6,C 7) -136.80 -0.000121 0.37 -136.43
98. D(H 18,C 12,N 6,C 4) 46.23 0.000009 0.25 46.48
99. D(H 9,C 12,N 6,C 7) -16.04 -0.000014 0.31 -15.73
100. D(H 9,C 12,N 6,C 4) 166.99 0.000116 0.18 167.17
101. D(H 17,C 13,N 0,C 1) 176.26 0.000012 4.48 180.74
102. D(H 16,C 13,N 0,C 3) 116.78 -0.000099 4.94 121.72
103. D(H 16,C 13,N 0,C 1) -63.55 -0.000100 4.86 -58.69
104. D(H 15,C 13,N 0,C 3) -124.32 -0.000116 4.89 -119.43
105. D(H 15,C 13,N 0,C 1) 55.35 -0.000117 4.81 60.16
----------------------------------------------------------------------------
Geometry step timings:
Preparation and reading OPT file: 0.000 s ( 0.811 %)
Internal coordinates : 0.000 s ( 0.904 %)
B/P matrices and projection : 0.001 s (31.711 %)
Hessian update/contruction : 0.001 s (14.604 %)
Making the step : 0.001 s (27.051 %)
Converting the step to Cartesian: 0.000 s ( 3.802 %)
Storing new data : 0.000 s ( 1.344 %)
Checking convergence : 0.000 s ( 1.762 %)
Final printing : 0.001 s (17.988 %)
Total time : 0.004 s
Time for energy+gradient : 34.190 s
Time for complete geometry iter : 34.232 s
*************************************************************
* GEOMETRY OPTIMIZATION CYCLE 12 *
*************************************************************
---------------------------------
CARTESIAN COORDINATES (ANGSTROEM)
---------------------------------
N 1.539167 0.667651 -0.117104
C 1.712555 -0.731488 -0.238671
N 0.543404 -1.490206 -0.176535
C 0.311200 1.377194 0.053499
C -0.807794 0.470123 0.110787
C -0.692486 -0.913887 -0.016585
N -2.169898 0.702384 0.242564
C -2.763642 -0.527663 0.191595
N -1.899822 -1.535031 0.034654
H -3.892260 1.887644 0.284136
O 2.815355 -1.237377 -0.394076
O 0.263542 2.605874 0.131474
C -2.804172 1.992916 0.449173
C 2.770742 1.449306 -0.187035
H -3.853004 -0.640101 0.275221
H 3.277270 1.288287 -1.158683
H 3.470773 1.135892 0.611528
H 2.488809 2.509483 -0.065583
H -2.382166 2.734629 -0.253638
H -2.622918 2.360550 1.479306
H 0.649870 -2.500562 -0.282237
----------------------------
CARTESIAN COORDINATES (A.U.)
----------------------------
NO LB ZA FRAG MASS X Y Z
0 N 7.0000 0 14.007 2.908604 1.261677 -0.221294
1 C 6.0000 0 12.011 3.236259 -1.382312 -0.451024
2 N 7.0000 0 14.007 1.026885 -2.816082 -0.333603
3 C 6.0000 0 12.011 0.588082 2.602520 0.101098
4 C 6.0000 0 12.011 -1.526509 0.888403 0.209357
5 C 6.0000 0 12.011 -1.308608 -1.726996 -0.031342
6 N 7.0000 0 14.007 -4.100513 1.327313 0.458379
7 C 6.0000 0 12.011 -5.222526 -0.997138 0.362062
8 N 7.0000 0 14.007 -3.590142 -2.900788 0.065487
9 H 1.0000 0 1.008 -7.355305 3.567129 0.536939
10 O 8.0000 0 15.999 5.320250 -2.338304 -0.744695
11 O 8.0000 0 15.999 0.498023 4.924389 0.248451
12 C 6.0000 0 12.011 -5.299116 3.766065 0.848813
13 C 6.0000 0 12.011 5.235943 2.738791 -0.353445
14 H 1.0000 0 1.008 -7.281123 -1.209615 0.520093
15 H 1.0000 0 1.008 6.193144 2.434509 -2.189593
16 H 1.0000 0 1.008 6.558810 2.146524 1.155621
17 H 1.0000 0 1.008 4.703168 4.742236 -0.123934
18 H 1.0000 0 1.008 -4.501641 5.167699 -0.479306
19 H 1.0000 0 1.008 -4.956597 4.460793 2.795483
20 H 1.0000 0 1.008 1.228076 -4.725377 -0.533350
--------------------------------
INTERNAL COORDINATES (ANGSTROEM)
--------------------------------
N 0 0 0 0.000000000000 0.00000000 0.00000000
C 1 0 0 1.415073032546 0.00000000 0.00000000
N 2 1 0 1.395143980273 115.54354038 0.00000000
C 1 2 3 1.428447081367 127.35293897 359.66834718
C 4 1 2 1.441599029685 111.06812597 0.77877968
C 3 2 1 1.373008065421 122.08936606 0.39968519
N 5 4 1 1.388034068174 131.31531358 181.22258421
C 7 5 4 1.366800448415 105.79283963 177.97933367
N 8 7 5 1.336266123034 113.70341927 359.84502020
H 7 5 4 2.091195610358 154.81890087 10.72744873
O 2 1 3 1.223210112626 122.02571448 179.67090605
O 4 1 2 1.232073833248 122.42302350 181.02734950
C 10 7 5 1.105556462045 41.09033559 335.10285670
C 1 2 3 1.460359704818 114.94664446 180.13615650
H 8 7 5 1.098338123406 121.34188752 179.84716710
H 14 1 2 1.107518529557 110.48104728 60.15229488
H 14 1 2 1.107237787870 110.31252715 301.30304247
H 14 1 2 1.103726896336 107.06405785 180.73871621
H 13 10 7 1.105517959970 110.16222269 120.48583296
H 13 10 7 1.108685155780 109.34036690 238.78848875
H 3 2 1 1.021433482143 116.48560994 178.76781131
---------------------------
INTERNAL COORDINATES (A.U.)
---------------------------
N 0 0 0 0.000000000000 0.00000000 0.00000000
C 1 0 0 2.674100491009 0.00000000 0.00000000
N 2 1 0 2.636440040105 115.54354038 0.00000000
C 1 2 3 2.699373780583 127.35293897 359.66834718
C 4 1 2 2.724227361031 111.06812597 0.77877968
C 3 2 1 2.594609223311 122.08936606 0.39968519
N 5 4 1 2.623004253400 131.31531358 181.22258421
C 7 5 4 2.582878527226 105.79283963 177.97933367
N 8 7 5 2.525177014571 113.70341927 359.84502020
H 7 5 4 3.951786996035 154.81890087 10.72744873
O 2 1 3 2.311532117105 122.02571448 179.67090605
O 4 1 2 2.328282121609 122.42302350 181.02734950
C 10 7 5 2.089198938852 41.09033559 335.10285670
C 1 2 3 2.759679899120 114.94664446 180.13615650
H 8 7 5 2.075558255682 121.34188752 179.84716710
H 14 1 2 2.092906709105 110.48104728 60.15229488
H 14 1 2 2.092376184203 110.31252715 301.30304247
H 14 1 2 2.085741560717 107.06405785 180.73871621
H 13 10 7 2.089126180474 110.16222269 120.48583296
H 13 10 7 2.095111313168 109.34036690 238.78848875
H 3 2 1 1.930229545268 116.48560994 178.76781131
------------------------------------------------------------------------------
___
/ \ - 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 ... 21
Number of basis functions ... 222
Number of shells ... 102
Maximum angular momentum ... 2
Integral batch strategy ... SHARK/LIBINT Hybrid
RI-J (if used) integral strategy ... SPLIT-RIJ (Revised 2003 algorithm where possible)
Printlevel ... 1
Contraction scheme used ... SEGMENTED contraction
Prescreening option ... SCHWARTZ
Thresh ... 2.500e-11
Tcut ... 2.500e-12
Tpresel ... 2.500e-12
Coulomb Range Separation ... NOT USED
Exchange Range Separation ... NOT USED
Multipole approximations ... NOT USED
Finite Nucleus Model ... NOT USED
CABS basis ... NOT available
Auxiliary Coulomb fitting basis ... AVAILABLE
# of basis functions in Aux-J ... 725
# of shells in Aux-J ... 235
Maximum angular momentum in Aux-J ... 4
Auxiliary J/K fitting basis ... NOT available
Auxiliary Correlation fitting basis ... NOT available
Auxiliary 'external' fitting basis ... NOT available
Checking pre-screening integrals ... done ( 0.0 sec) Dimension = 102
=> SHARK Basis and OBASIS are compatible. Storing Pre-screening
Shell pair information
Shell pair cut-off parameter TPreSel ... 2.5e-12
Total number of shell pairs ... 5253
Shell pairs after pre-screening ... 4572
Total number of primitive shell pairs ... 19499
Primitive shell pairs kept ... 11758
la=0 lb=0: 1338 shell pairs
la=1 lb=0: 1646 shell pairs
la=1 lb=1: 530 shell pairs
la=2 lb=0: 595 shell pairs
la=2 lb=1: 384 shell pairs
la=2 lb=2: 79 shell pairs
Checking whether 4 symmetric matrices of dimension 222 fit in memory
:Max Core in MB = 4096.00
MB in use = 9.62
MB left = 4086.38
MB needed = 0.76
Data fit in memory = YES
Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.0 sec)
Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 806.329861259279 Eh
Diagonalization of the overlap matrix:
Smallest eigenvalue ... 6.343e-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 ... 103850
Total number of batches ... 1636
Average number of points per batch ... 63
Average number of grid points per atom ... 4945
Grids setup in 1.1 sec
Initializing property integral containers ... done ( 0.0 sec)
SHARK setup successfully completed in 1.6 seconds
Maximum memory used throughout the entire STARTUP-calculation: 44.1 MB
Occupation numbers will be reassigned to an Aufbau configuration
**** ENERGY FILE WAS UPDATED (orca.en.tmp) ****
Finished Guess after 1.1 sec
Maximum memory used throughout the entire GUESS-calculation: 15.9 MB
----------------------------------------D-I-I-S--------------------------------------------
Iteration Energy (Eh) Delta-E RMSDP MaxDP DIISErr Damp Time(sec)
-------------------------------------------------------------------------------------------
*** Starting incremental Fock matrix formation ***
1 -639.8880551483979389 0.00e+00 1.16e-04 5.97e-03 1.90e-02 0.700 3.7
2 -639.8884514780748987 -3.96e-04 1.11e-04 5.46e-03 1.47e-02 0.700 3.3
***Turning on AO-DIIS***
3 -639.8887558224097347 -3.04e-04 8.73e-05 4.14e-03 1.07e-02 0.700 1.3
4 -639.8889715599319743 -2.16e-04 2.16e-04 9.95e-03 7.58e-03 0.000 1.3
*** Initializing SOSCF ***
---------------------------------------S-O-S-C-F--------------------------------------
Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec)
--------------------------------------------------------------------------------------
5 -639.8894761279940440 -5.05e-04 7.51e-06 2.13e-04 1.19e-04 1.3
*** Restarting incremental Fock matrix formation ***
6 -639.8894762592086636 -1.31e-07 1.03e-05 3.50e-04 3.75e-05 2.3
7 -639.8894759169201052 3.42e-07 7.38e-06 2.80e-04 1.37e-04 1.3
8 -639.8894763353576991 -4.18e-07 1.40e-06 3.23e-05 8.28e-06 1.4
9 -639.8894763334470781 1.91e-09 8.41e-07 2.42e-05 2.01e-05 1.4
**** Energy Check signals convergence ****
*****************************************************
* SUCCESS *
* SCF CONVERGED AFTER 9 CYCLES *
*****************************************************
**** ENERGY FILE WAS UPDATED (orca.en.tmp) ****
----------------
TOTAL SCF ENERGY
----------------
Total Energy : -639.88947633890314 Eh -17412.27787 eV
Components:
Nuclear Repulsion : 806.32986125927926 Eh 21941.35100 eV
Electronic Energy : -1446.21933759818239 Eh -39353.62888 eV
One Electron Energy: -2470.63413623070801 Eh -67229.37272 eV
Two Electron Energy: 1024.41479863252562 Eh 27875.74385 eV
Virial components:
Potential Energy : -1273.72558281360648 Eh -34659.83518 eV
Kinetic Energy : 633.83610647470334 Eh 17247.55731 eV
Virial Ratio : 2.00955037083303
DFT components:
N(Alpha) : 47.000061014549 electrons
N(Beta) : 47.000061014549 electrons
N(Total) : 94.000122029099 electrons
E(X) : -81.785510328729 Eh
E(C) : -3.209140943620 Eh
E(XC) : -84.994651272348 Eh
---------------
SCF CONVERGENCE
---------------
Last Energy change ... -1.9106e-09 Tolerance : 1.0000e-08
Last MAX-Density change ... 2.4172e-05 Tolerance : 1.0000e-07
Last RMS-Density change ... 8.4095e-07 Tolerance : 5.0000e-09
Last DIIS Error ... 1.1857e-04 Tolerance : 5.0000e-07
Last Orbital Gradient ... 2.0105e-05 Tolerance : 1.0000e-05
Last Orbital Rotation ... 4.1909e-05 Tolerance : 1.0000e-05
Total SCF time: 0 days 0 hours 0 min 19 sec
Finished LeanSCF after 19.4 sec
Maximum memory used throughout the entire LEANSCF-calculation: 24.9 MB
-------------------------------------------------------------------------------
DFT DISPERSION CORRECTION
DFTD4 V3.4.0
-------------------------------------------------------------------------------
------------------------- ----------------
Dispersion correction -0.025383406
------------------------- ----------------
------------------------- --------------------
FINAL SINGLE POINT ENERGY -639.914859744462
------------------------- --------------------
------------------------------------------------------------------------------
ORCA SCF GRADIENT CALCULATION
------------------------------------------------------------------------------
Nuc. rep. gradient (SHARK) ... done ( 0.0 sec)
HCore & Overlap gradient (SHARK) ... done ( 0.4 sec)
Split-RIJ-J gradient (SHARK) ... done ( 2.1 sec)
XC gradient ... done ( 8.7 sec)
Dispersion correction ... done ( 0.0 sec)
-------------------
DISPERSION GRADIENT
-------------------
1 N : 0.000335263 0.000125188 -0.000022166
2 C : 0.000340265 -0.000236588 -0.000049864
3 N : 0.000146536 -0.000394925 -0.000038140
4 C : 0.000169506 0.000349416 0.000007308
5 C : -0.000345623 -0.000104971 0.000023906
6 C : -0.000549093 -0.000181505 0.000035874
7 N : -0.000343431 -0.000018695 0.000030445
8 C : 0.000072090 -0.000161220 -0.000019224
9 N : -0.000295031 -0.000388841 -0.000005229
10 H : -0.000078603 0.000074698 0.000008515
11 O : 0.000347617 -0.000271907 -0.000055206
12 O : 0.000132765 0.000521224 0.000015517
13 C : -0.000402528 0.000366057 0.000078642
14 C : 0.000421321 0.000255227 -0.000022998
15 H : -0.000088105 -0.000060337 0.000001376
16 H : 0.000096724 0.000043495 -0.000034989
17 H : 0.000101833 0.000038487 0.000020346
18 H : 0.000066537 0.000072433 -0.000000996
19 H : -0.000086893 0.000098222 -0.000005017
20 H : -0.000092569 0.000089943 0.000055755
21 H : 0.000051420 -0.000215401 -0.000023857
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 ... 0.0016326067
RMS gradient ... 0.0002056891
MAX gradient ... 0.0005490929
------------------
CARTESIAN GRADIENT
------------------
1 N : -0.000514099 0.000152894 -0.000297963
2 C : 0.000695105 -0.000517179 0.000519893
3 N : -0.000455638 0.000328038 0.000395483
4 C : 0.000213865 0.000314310 -0.000073598
5 C : 0.000331534 0.000050822 0.000316645
6 C : 0.000046283 -0.000188784 -0.000425532
7 N : -0.000591619 0.000175311 0.000108490
8 C : -0.000115330 0.000054259 -0.000390954
9 N : -0.000292037 -0.000167212 0.000316129
10 H : 0.000121204 -0.000134264 0.000056258
11 O : -0.000159208 0.000393815 -0.000280819
12 O : -0.000115670 -0.000146046 -0.000029406
13 C : 0.000088704 -0.000147179 -0.000020641
14 C : 0.000426773 -0.000057747 -0.000183061
15 H : -0.000004115 0.000043004 -0.000016227
16 H : 0.000192603 -0.000118579 0.000135630
17 H : 0.000106792 0.000008198 -0.000164577
18 H : -0.000248879 -0.000122165 0.000156222
19 H : 0.000055188 0.000076725 -0.000035437
20 H : -0.000051367 0.000052418 0.000080560
21 H : 0.000269911 -0.000050640 -0.000167095
Difference to translation invariance:
: 0.0000000000 -0.0000000000 0.0000000000
Difference to rotation invariance:
: -0.0000948091 0.0000945140 -0.0003510070
Norm of the Cartesian gradient ... 0.0020351831
RMS gradient ... 0.0002564090
MAX gradient ... 0.0006951051
-------
TIMINGS
-------
Total SCF gradient time .... 11.215 sec
Densities .... 0.001 sec ( 0.0%)
One electron gradient .... 0.418 sec ( 3.7%)
RI-J Coulomb gradient .... 2.089 sec ( 18.6%)
XC gradient .... 8.673 sec ( 77.3%)
Maximum memory used throughout the entire SCFGRAD-calculation: 35.6 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 .... 21
Number of internal coordinates .... 105
Current Energy .... -639.914859744 Eh
Current gradient norm .... 0.002035183 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 .... 0.998231809
Lowest eigenvalues of augmented Hessian:
-0.000018966 0.000987723 0.007640786 0.010336077 0.017300620
Length of the computed step .... 0.059546481
The final length of the internal step .... 0.059546481
Converting the step to Cartesian space:
Initial RMS(Int)= 0.0058111415
Transforming coordinates:
Iter 0: RMS(Cart)= 0.0100732067 RMS(Int)= 0.8655756710
done
Storing new coordinates .... done
The predicted energy change is .... -0.000009517
Previously predicted energy change .... -0.000029988
Actually observed energy change .... -0.000021225
Ratio of predicted to observed change .... 0.707784618
New trust radius .... 0.700000000
.--------------------.
----------------------|Geometry convergence|-------------------------
Item value Tolerance Converged
---------------------------------------------------------------------
Energy change -0.0000212248 0.0000050000 NO
RMS gradient 0.0001530857 0.0001000000 NO
MAX gradient 0.0004439116 0.0003000000 NO
RMS step 0.0058111415 0.0020000000 NO
MAX step 0.0241181558 0.0040000000 NO
-------------------------------------------------------------------------
........................................................
Max(Bonds) 0.0003 Max(Angles) 0.14
Max(Dihed) 1.38 Max(Improp) 0.00
---------------------------------------------------------------------
The optimization has not yet converged - more geometry cycles are needed
---------------------------------------------------------------------------
Redundant Internal Coordinates
(Angstroem and degrees)
Definition Value dE/dq Step New-Value
----------------------------------------------------------------------------
1. B(C 1,N 0) 1.4151 -0.000091 0.0003 1.4154
2. B(N 2,C 1) 1.3951 0.000227 -0.0001 1.3951
3. B(C 3,N 0) 1.4284 0.000110 0.0001 1.4285
4. B(C 4,C 3) 1.4416 0.000240 -0.0001 1.4415
5. B(C 5,C 4) 1.3946 0.000191 -0.0001 1.3945
6. B(C 5,N 2) 1.3730 0.000145 -0.0000 1.3730
7. B(N 6,C 4) 1.3880 0.000410 -0.0003 1.3878
8. B(C 7,N 6) 1.3668 0.000024 0.0000 1.3668
9. B(N 8,C 7) 1.3363 0.000100 0.0000 1.3363
10. B(N 8,C 5) 1.3587 0.000372 -0.0002 1.3585
11. B(O 10,C 1) 1.2232 -0.000270 -0.0000 1.2232
12. B(O 11,C 3) 1.2321 -0.000142 -0.0001 1.2320
13. B(C 12,H 9) 1.1056 -0.000113 0.0000 1.1056
14. B(C 12,N 6) 1.4527 -0.000225 0.0001 1.4529
15. B(C 13,N 0) 1.4604 0.000254 -0.0001 1.4602
16. B(H 14,C 7) 1.0983 -0.000002 -0.0000 1.0983
17. B(H 15,C 13) 1.1075 -0.000016 -0.0002 1.1073
18. B(H 16,C 13) 1.1072 -0.000054 0.0002 1.1074
19. B(H 17,C 13) 1.1037 -0.000033 -0.0000 1.1037
20. B(H 18,C 12) 1.1055 0.000092 0.0001 1.1056
21. B(H 19,C 12) 1.1087 0.000083 -0.0001 1.1086
22. B(H 20,N 2) 1.0214 0.000095 -0.0001 1.0213
23. A(C 1,N 0,C 3) 127.35 0.000095 -0.01 127.35
24. A(C 3,N 0,C 13) 117.70 0.000319 -0.08 117.62
25. A(C 1,N 0,C 13) 114.95 -0.000414 0.10 115.05
26. A(N 0,C 1,N 2) 115.54 -0.000100 -0.00 115.54
27. A(N 0,C 1,O 10) 122.03 -0.000283 0.06 122.09
28. A(N 2,C 1,O 10) 122.43 0.000382 -0.05 122.38
29. A(C 1,N 2,C 5) 122.09 0.000181 -0.03 122.06
30. A(C 5,N 2,H 20) 121.40 0.000176 -0.07 121.34
31. A(C 1,N 2,H 20) 116.49 -0.000361 0.09 116.58
32. A(C 4,C 3,O 11) 126.51 -0.000129 0.03 126.54
33. A(N 0,C 3,C 4) 111.07 -0.000023 0.02 111.08
34. A(N 0,C 3,O 11) 122.42 0.000152 -0.05 122.38
35. A(C 3,C 4,N 6) 131.32 0.000031 0.02 131.33
36. A(C 3,C 4,C 5) 123.82 0.000045 -0.01 123.81
37. A(C 5,C 4,N 6) 104.82 -0.000079 0.01 104.83
38. A(N 2,C 5,C 4) 120.11 -0.000198 0.02 120.13
39. A(C 4,C 5,N 8) 112.13 -0.000035 -0.00 112.13
40. A(N 2,C 5,N 8) 127.76 0.000234 -0.02 127.74
41. A(C 7,N 6,C 12) 127.96 -0.000054 0.01 127.96
42. A(C 4,N 6,C 12) 126.20 -0.000000 -0.01 126.19
43. A(C 4,N 6,C 7) 105.79 0.000055 0.01 105.80
44. A(N 6,C 7,N 8) 113.70 0.000037 -0.02 113.69
45. A(N 8,C 7,H 14) 124.95 0.000020 -0.01 124.95
46. A(N 6,C 7,H 14) 121.34 -0.000057 0.02 121.36
47. A(C 5,N 8,C 7) 103.55 0.000022 0.01 103.55
48. A(N 6,C 12,H 18) 109.81 0.000061 -0.03 109.78
49. A(N 6,C 12,H 9) 108.90 -0.000241 0.03 108.92
50. A(H 18,C 12,H 19) 107.81 -0.000009 0.03 107.83
51. A(H 9,C 12,H 19) 109.34 -0.000008 0.02 109.36
52. A(N 6,C 12,H 19) 110.81 0.000102 -0.01 110.80
53. A(H 9,C 12,H 18) 110.16 0.000101 -0.03 110.14
54. A(H 16,C 13,H 17) 110.73 0.000057 -0.12 110.61
55. A(H 15,C 13,H 17) 110.67 0.000244 -0.01 110.67
56. A(N 0,C 13,H 17) 107.06 -0.000444 0.14 107.20
57. A(H 15,C 13,H 16) 107.60 -0.000240 0.09 107.69
58. A(N 0,C 13,H 16) 110.31 0.000177 0.02 110.33
59. A(N 0,C 13,H 15) 110.48 0.000218 -0.11 110.37
60. D(O 10,C 1,N 0,C 3) 179.34 -0.000137 0.31 179.65
61. D(N 2,C 1,N 0,C 3) -0.33 0.000093 0.04 -0.29
62. D(O 10,C 1,N 0,C 13) -0.19 -0.000168 0.26 0.07
63. D(N 2,C 1,N 0,C 13) -179.86 0.000062 -0.01 -179.87
64. D(H 20,N 2,C 1,N 0) 178.77 -0.000140 0.57 179.34
65. D(H 20,N 2,C 1,O 10) -0.90 0.000093 0.30 -0.60
66. D(C 5,N 2,C 1,O 10) -179.27 0.000237 -0.46 -179.73
67. D(C 5,N 2,C 1,N 0) 0.40 0.000004 -0.19 0.21
68. D(O 11,C 3,N 0,C 13) 0.55 0.000011 -0.08 0.47
69. D(O 11,C 3,N 0,C 1) -178.97 -0.000017 -0.12 -179.09
70. D(C 4,C 3,N 0,C 1) 0.78 -0.000088 -0.07 0.71
71. D(C 4,C 3,N 0,C 13) -179.70 -0.000060 -0.03 -179.73
72. D(N 6,C 4,C 3,N 0) -178.78 0.000092 -0.30 -179.08
73. D(C 5,C 4,C 3,O 11) 178.36 -0.000082 0.32 178.68
74. D(C 5,C 4,C 3,N 0) -1.38 -0.000008 0.26 -1.12
75. D(N 6,C 4,C 3,O 11) 0.96 0.000019 -0.24 0.72
76. D(N 8,C 5,C 4,N 6) -0.22 -0.000017 0.07 -0.15
77. D(N 2,C 5,C 4,N 6) 179.56 0.000014 -0.01 179.54
78. D(N 2,C 5,C 4,C 3) 1.58 0.000091 -0.45 1.13
79. D(N 8,C 5,N 2,H 20) 0.44 0.000106 -0.49 -0.05
80. D(N 8,C 5,N 2,C 1) 178.73 -0.000053 0.30 179.02
81. D(N 8,C 5,C 4,C 3) -178.20 0.000060 -0.36 -178.56
82. D(C 4,C 5,N 2,H 20) -179.30 0.000071 -0.39 -179.69
83. D(C 4,C 5,N 2,C 1) -1.01 -0.000089 0.39 -0.62
84. D(C 12,N 6,C 4,C 5) 177.84 -0.000045 -0.02 177.82
85. D(C 12,N 6,C 4,C 3) -4.40 -0.000129 0.47 -3.93
86. D(C 7,N 6,C 4,C 5) 0.22 -0.000070 -0.02 0.20
87. D(C 7,N 6,C 4,C 3) 177.98 -0.000155 0.47 178.44
88. D(H 14,C 7,N 6,C 4) 179.85 0.000022 0.08 179.92
89. D(N 8,C 7,N 6,C 12) -177.72 0.000114 -0.04 -177.76
90. D(N 8,C 7,N 6,C 4) -0.15 0.000142 -0.04 -0.20
91. D(H 14,C 7,N 6,C 12) 2.28 -0.000006 0.08 2.36
92. D(C 5,N 8,C 7,H 14) -179.98 -0.000023 -0.03 -180.01
93. D(C 5,N 8,C 7,N 6) 0.02 -0.000148 0.09 0.11
94. D(C 7,N 8,C 5,C 4) 0.13 0.000098 -0.10 0.03
95. D(C 7,N 8,C 5,N 2) -179.63 0.000065 -0.01 -179.64
96. D(H 19,C 12,N 6,C 4) -72.52 -0.000094 -0.06 -72.58
97. D(H 18,C 12,N 6,C 7) -136.43 0.000031 -0.05 -136.48
98. D(H 18,C 12,N 6,C 4) 46.47 -0.000003 -0.05 46.42
99. D(H 9,C 12,N 6,C 7) -15.73 0.000041 -0.09 -15.82
100. D(H 9,C 12,N 6,C 4) 167.18 0.000007 -0.09 167.08
101. D(H 17,C 13,N 0,C 1) -179.26 0.000125 -1.30 -180.56
102. D(H 16,C 13,N 0,C 3) 121.72 -0.000002 -1.38 120.34
103. D(H 16,C 13,N 0,C 1) -58.70 0.000025 -1.35 -60.05
104. D(H 15,C 13,N 0,C 3) -119.43 -0.000051 -1.34 -120.77
105. D(H 15,C 13,N 0,C 1) 60.15 -0.000024 -1.30 58.85
----------------------------------------------------------------------------
Geometry step timings:
Preparation and reading OPT file: 0.000 s ( 0.886 %)
Internal coordinates : 0.000 s ( 1.016 %)
B/P matrices and projection : 0.001 s (32.482 %)
Hessian update/contruction : 0.000 s (11.071 %)
Making the step : 0.001 s (29.643 %)
Converting the step to Cartesian: 0.000 s ( 3.308 %)
Storing new data : 0.000 s ( 1.302 %)
Checking convergence : 0.000 s ( 1.719 %)
Final printing : 0.001 s (18.573 %)
Total time : 0.004 s
Time for energy+gradient : 33.532 s
Time for complete geometry iter : 33.565 s
*************************************************************
* GEOMETRY OPTIMIZATION CYCLE 13 *
*************************************************************
---------------------------------
CARTESIAN COORDINATES (ANGSTROEM)
---------------------------------
N 1.539211 0.667311 -0.118970
C 1.712062 -0.731940 -0.243945
N 0.542505 -1.490203 -0.184874
C 0.311311 1.376741 0.052875
C -0.808161 0.470259 0.105936
C -0.692731 -0.913664 -0.020743
N -2.169567 0.702175 0.242453
C -2.763257 -0.528007 0.194250
N -1.899595 -1.535001 0.033778
H -3.891829 1.888264 0.288151
O 2.814753 -1.239381 -0.394775
O 0.265100 2.605074 0.135891
C -2.803265 1.992869 0.450685
C 2.769857 1.450484 -0.185306
H -3.852338 -0.640913 0.280625
H 3.288006 1.273284 -1.147771
H 3.459770 1.152590 0.628114
H 2.486673 2.512512 -0.085171
H -2.382770 2.734082 -0.253692
H -2.619091 2.360332 1.480270
H 0.647883 -2.501253 -0.283988
----------------------------
CARTESIAN COORDINATES (A.U.)
----------------------------
NO LB ZA FRAG MASS X Y Z
0 N 7.0000 0 14.007 2.908687 1.261034 -0.224821
1 C 6.0000 0 12.011 3.235329 -1.383167 -0.460990
2 N 7.0000 0 14.007 1.025186 -2.816076 -0.349360
3 C 6.0000 0 12.011 0.588292 2.601664 0.099919
4 C 6.0000 0 12.011 -1.527203 0.888661 0.200190
5 C 6.0000 0 12.011 -1.309071 -1.726575 -0.039198
6 N 7.0000 0 14.007 -4.099888 1.326918 0.458169
7 C 6.0000 0 12.011 -5.221798 -0.997788 0.367080
8 N 7.0000 0 14.007 -3.589715 -2.900732 0.063831
9 H 1.0000 0 1.008 -7.354491 3.568303 0.544527
10 O 8.0000 0 15.999 5.319112 -2.342090 -0.746017
11 O 8.0000 0 15.999 0.500965 4.922877 0.256797
12 C 6.0000 0 12.011 -5.297403 3.765977 0.851672
13 C 6.0000 0 12.011 5.234272 2.741017 -0.350178
14 H 1.0000 0 1.008 -7.279864 -1.211150 0.530304
15 H 1.0000 0 1.008 6.213431 2.406158 -2.168973
16 H 1.0000 0 1.008 6.538017 2.178080 1.186963
17 H 1.0000 0 1.008 4.699131 4.747959 -0.160950
18 H 1.0000 0 1.008 -4.502782 5.166666 -0.479409
19 H 1.0000 0 1.008 -4.949364 4.460382 2.797304
20 H 1.0000 0 1.008 1.224321 -4.726684 -0.536659
--------------------------------
INTERNAL COORDINATES (ANGSTROEM)
--------------------------------
N 0 0 0 0.000000000000 0.00000000 0.00000000
C 1 0 0 1.415414873433 0.00000000 0.00000000
N 2 1 0 1.395104046710 115.54337028 0.00000000
C 1 2 3 1.428482197239 127.34087431 359.70108389
C 4 1 2 1.441437896193 111.08131134 0.71320144
C 3 2 1 1.373005495963 122.07599483 0.20526248
N 5 4 1 1.387749537286 131.33183097 180.92876890
C 7 5 4 1.366798057002 105.79747577 178.44416357
N 8 7 5 1.336301178157 113.68752769 359.80083043
H 7 5 4 2.091669996400 154.77940763 11.27065166
O 2 1 3 1.223181192572 122.07940133 179.93873573
O 4 1 2 1.232002136295 122.37796030 180.91027021
C 10 7 5 1.105591221409 41.07530048 334.95600320
C 1 2 3 1.460222923535 115.04192368 180.13098727
H 8 7 5 1.098319897456 121.36325105 179.92017791
H 14 1 2 1.107346515268 110.36578089 58.84780860
H 14 1 2 1.107416648504 110.32854859 299.95457531
H 14 1 2 1.103686564079 107.20141060 179.44340230
H 13 10 7 1.105603722020 110.13566198 120.44526310
H 13 10 7 1.108599575830 109.35789101 238.77768762
H 3 2 1 1.021347375479 116.57915735 179.32968809
---------------------------
INTERNAL COORDINATES (A.U.)
---------------------------
N 0 0 0 0.000000000000 0.00000000 0.00000000
C 1 0 0 2.674746476667 0.00000000 0.00000000
N 2 1 0 2.636364576608 115.54337028 0.00000000
C 1 2 3 2.699440139963 127.34087431 359.70108389
C 4 1 2 2.723922862861 111.08131134 0.71320144
C 3 2 1 2.594604367739 122.07599483 0.20526248
N 5 4 1 2.622466567946 131.33183097 180.92876890
C 7 5 4 2.582874008109 105.79747577 178.44416357
N 8 7 5 2.525243259154 113.68752769 359.80083043
H 7 5 4 3.952683455737 154.77940763 11.27065166
O 2 1 3 2.311477466125 122.07940133 179.93873573
O 4 1 2 2.328146634004 122.37796030 180.91027021
C 10 7 5 2.089264624531 41.07530048 334.95600320
C 1 2 3 2.759421419956 115.04192368 180.13098727
H 8 7 5 2.075523813628 121.36325105 179.92017791
H 14 1 2 2.092581649208 110.36578089 58.84780860
H 14 1 2 2.092714181817 110.32854859 299.95457531
H 14 1 2 2.085665343798 107.20141060 179.44340230
H 13 10 7 2.089288247262 110.13566198 120.44526310
H 13 10 7 2.094949590500 109.35789101 238.77768762
H 3 2 1 1.930066827255 116.57915735 179.32968809
------------------------------------------------------------------------------
___
/ \ - 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 ... 21
Number of basis functions ... 222
Number of shells ... 102
Maximum angular momentum ... 2
Integral batch strategy ... SHARK/LIBINT Hybrid
RI-J (if used) integral strategy ... SPLIT-RIJ (Revised 2003 algorithm where possible)
Printlevel ... 1
Contraction scheme used ... SEGMENTED contraction
Prescreening option ... SCHWARTZ
Thresh ... 2.500e-11
Tcut ... 2.500e-12
Tpresel ... 2.500e-12
Coulomb Range Separation ... NOT USED
Exchange Range Separation ... NOT USED
Multipole approximations ... NOT USED
Finite Nucleus Model ... NOT USED
CABS basis ... NOT available
Auxiliary Coulomb fitting basis ... AVAILABLE
# of basis functions in Aux-J ... 725
# of shells in Aux-J ... 235
Maximum angular momentum in Aux-J ... 4
Auxiliary J/K fitting basis ... NOT available
Auxiliary Correlation fitting basis ... NOT available
Auxiliary 'external' fitting basis ... NOT available
Checking pre-screening integrals ... done ( 0.0 sec) Dimension = 102
=> SHARK Basis and OBASIS are compatible. Storing Pre-screening
Shell pair information
Shell pair cut-off parameter TPreSel ... 2.5e-12
Total number of shell pairs ... 5253
Shell pairs after pre-screening ... 4572
Total number of primitive shell pairs ... 19499
Primitive shell pairs kept ... 11757
la=0 lb=0: 1338 shell pairs
la=1 lb=0: 1646 shell pairs
la=1 lb=1: 530 shell pairs
la=2 lb=0: 595 shell pairs
la=2 lb=1: 384 shell pairs
la=2 lb=2: 79 shell pairs
Checking whether 4 symmetric matrices of dimension 222 fit in memory
:Max Core in MB = 4096.00
MB in use = 9.62
MB left = 4086.38
MB needed = 0.76
Data fit in memory = YES
Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.0 sec)
Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 806.344157266432 Eh
Diagonalization of the overlap matrix:
Smallest eigenvalue ... 6.318e-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 ... 103844
Total number of batches ... 1635
Average number of points per batch ... 63
Average number of grid points per atom ... 4945
Grids setup in 1.1 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: 44.1 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: 15.9 MB
----------------------------------------D-I-I-S--------------------------------------------
Iteration Energy (Eh) Delta-E RMSDP MaxDP DIISErr Damp Time(sec)
-------------------------------------------------------------------------------------------
*** Starting incremental Fock matrix formation ***
1 -639.8893355141148049 0.00e+00 4.82e-05 1.59e-03 4.82e-03 0.700 1.9
2 -639.8893776743046828 -4.22e-05 4.46e-05 1.46e-03 3.73e-03 0.700 1.4
***Turning on AO-DIIS***
*** Initializing SOSCF ***
---------------------------------------S-O-S-C-F--------------------------------------
Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec)
--------------------------------------------------------------------------------------
3 -639.8894100619874052 -3.24e-05 1.15e-04 3.68e-03 2.71e-03 1.4
*** Restarting incremental Fock matrix formation ***
4 -639.8894865028140657 -7.64e-05 1.20e-05 2.44e-04 4.28e-05 1.9
5 -639.8894865181331397 -1.53e-08 8.33e-06 2.27e-04 8.62e-05 1.4
6 -639.8894866227382181 -1.05e-07 6.33e-06 1.41e-04 3.52e-05 1.4
7 -639.8894866666186090 -4.39e-08 3.58e-06 1.48e-04 3.75e-05 1.3
8 -639.8894866726501505 -6.03e-09 3.53e-06 7.08e-05 2.58e-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 : -639.88948669587637 Eh -17412.27816 eV
Components:
Nuclear Repulsion : 806.34415726643249 Eh 21941.74002 eV
Electronic Energy : -1446.23364396230886 Eh -39354.01817 eV
One Electron Energy: -2470.66392473894712 Eh -67230.18331 eV
Two Electron Energy: 1024.43028077663826 Eh 27876.16514 eV
Virial components:
Potential Energy : -1273.72679164376405 Eh -34659.86807 eV
Kinetic Energy : 633.83730494788756 Eh 17247.58992 eV
Virial Ratio : 2.00954847829363
DFT components:
N(Alpha) : 47.000060602426 electrons
N(Beta) : 47.000060602426 electrons
N(Total) : 94.000121204852 electrons
E(X) : -81.785853920574 Eh
E(C) : -3.209156795326 Eh
E(XC) : -84.995010715900 Eh
---------------
SCF CONVERGENCE
---------------
Last Energy change ... 6.0315e-09 Tolerance : 1.0000e-08
Last MAX-Density change ... 7.0807e-05 Tolerance : 1.0000e-07
Last RMS-Density change ... 3.5258e-06 Tolerance : 5.0000e-09
Last DIIS Error ... 2.7101e-03 Tolerance : 5.0000e-07
Last Orbital Gradient ... 2.5780e-05 Tolerance : 1.0000e-05
Last Orbital Rotation ... 7.7765e-05 Tolerance : 1.0000e-05
Total SCF time: 0 days 0 hours 0 min 13 sec
Finished LeanSCF after 13.5 sec
Maximum memory used throughout the entire LEANSCF-calculation: 25.0 MB
-------------------------------------------------------------------------------
DFT DISPERSION CORRECTION
DFTD4 V3.4.0
-------------------------------------------------------------------------------
------------------------- ----------------
Dispersion correction -0.025383936
------------------------- ----------------
------------------------- --------------------
FINAL SINGLE POINT ENERGY -639.914870631821
------------------------- --------------------
------------------------------------------------------------------------------
ORCA SCF GRADIENT CALCULATION
------------------------------------------------------------------------------
Nuc. rep. gradient (SHARK) ... done ( 0.0 sec)
HCore & Overlap gradient (SHARK) ... done ( 0.4 sec)
Split-RIJ-J gradient (SHARK) ... done ( 2.2 sec)
XC gradient ... done ( 8.8 sec)
Dispersion correction ... done ( 0.0 sec)
-------------------
DISPERSION GRADIENT
-------------------
1 N : 0.000335306 0.000125223 -0.000022355
2 C : 0.000340027 -0.000236873 -0.000050761
3 N : 0.000146465 -0.000394682 -0.000041287
4 C : 0.000169724 0.000349232 0.000007287
5 C : -0.000346538 -0.000105472 0.000023663
6 C : -0.000550491 -0.000180860 0.000036601
7 N : -0.000343166 -0.000019059 0.000030328
8 C : 0.000073893 -0.000161022 -0.000020107
9 N : -0.000294983 -0.000388572 -0.000005229
10 H : -0.000078573 0.000074725 0.000008665
11 O : 0.000347468 -0.000272468 -0.000055403
12 O : 0.000133207 0.000521004 0.000016525
13 C : -0.000402382 0.000366110 0.000079015
14 C : 0.000421164 0.000255850 -0.000022252
15 H : -0.000088066 -0.000060369 0.000001682
16 H : 0.000096618 0.000042790 -0.000034232
17 H : 0.000102197 0.000039391 0.000021278
18 H : 0.000066422 0.000072400 -0.000001269
19 H : -0.000087027 0.000098242 -0.000004951
20 H : -0.000092517 0.000089952 0.000055855
21 H : 0.000051251 -0.000215541 -0.000023054
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 ... 0.0016333226
RMS gradient ... 0.0002057793
MAX gradient ... 0.0005504910
------------------
CARTESIAN GRADIENT
------------------
1 N : -0.000222110 0.000128675 -0.000026267
2 C : 0.000507334 -0.000427304 -0.000157399
3 N : -0.000182870 0.000065412 0.000275990
4 C : 0.000091990 0.000340779 -0.000027474
5 C : 0.000161483 0.000015962 0.000134904
6 C : -0.000007802 -0.000103016 -0.000135686
7 N : -0.000313022 0.000091457 0.000022507
8 C : -0.000141674 0.000091706 -0.000179299
9 N : -0.000120487 -0.000092187 0.000147517
10 H : 0.000096332 -0.000085142 0.000032314
11 O : -0.000260403 0.000136637 -0.000002443
12 O : 0.000079811 -0.000267265 -0.000017040
13 C : 0.000026954 -0.000119687 0.000094144
14 C : 0.000109757 0.000225518 -0.000051557
15 H : 0.000001712 0.000016921 -0.000031703
16 H : 0.000039556 -0.000067374 0.000068422
17 H : -0.000003025 0.000018484 -0.000064818
18 H : -0.000012646 -0.000013896 0.000038046
19 H : 0.000080317 0.000071496 -0.000119899
20 H : -0.000050741 -0.000003200 0.000058949
21 H : 0.000119533 -0.000023975 -0.000059207
Difference to translation invariance:
: 0.0000000000 -0.0000000000 -0.0000000000
Difference to rotation invariance:
: -0.0001201734 0.0001133802 -0.0003452433
Norm of the Cartesian gradient ... 0.0011818926
RMS gradient ... 0.0001489045
MAX gradient ... 0.0005073340
-------
TIMINGS
-------
Total SCF gradient time .... 11.377 sec
Densities .... 0.001 sec ( 0.0%)
One electron gradient .... 0.357 sec ( 3.1%)
RI-J Coulomb gradient .... 2.237 sec ( 19.7%)
XC gradient .... 8.753 sec ( 76.9%)
Maximum memory used throughout the entire SCFGRAD-calculation: 35.6 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 .... 21
Number of internal coordinates .... 105
Current Energy .... -639.914870632 Eh
Current gradient norm .... 0.001181893 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 .... 0.999631814
Lowest eigenvalues of augmented Hessian:
-0.000007046 0.001235932 0.007512464 0.009852459 0.015693974
Length of the computed step .... 0.027143654
The final length of the internal step .... 0.027143654
Converting the step to Cartesian space:
Initial RMS(Int)= 0.0026489494
Transforming coordinates:
Iter 0: RMS(Cart)= 0.0054301685 RMS(Int)= 0.8667020480
done
Storing new coordinates .... done
The predicted energy change is .... -0.000003526
Previously predicted energy change .... -0.000009517
Actually observed energy change .... -0.000010887
Ratio of predicted to observed change .... 1.144019997
New trust radius .... 0.700000000
.--------------------.
----------------------|Geometry convergence|-------------------------
Item value Tolerance Converged
---------------------------------------------------------------------
Energy change -0.0000108874 0.0000050000 NO
RMS gradient 0.0000865264 0.0001000000 YES
MAX gradient 0.0002907133 0.0003000000 YES
RMS step 0.0026489494 0.0020000000 NO
MAX step 0.0105347558 0.0040000000 NO
-------------------------------------------------------------------------
........................................................
Max(Bonds) 0.0003 Max(Angles) 0.07
Max(Dihed) 0.60 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) 1.4154 0.000267 -0.0003 1.4151
2. B(N 2,C 1) 1.3951 0.000179 -0.0002 1.3949
3. B(C 3,N 0) 1.4285 -0.000069 0.0002 1.4286
4. B(C 4,C 3) 1.4414 0.000161 -0.0002 1.4412
5. B(C 5,C 4) 1.3945 0.000109 -0.0001 1.3943
6. B(C 5,N 2) 1.3730 0.000127 -0.0001 1.3729
7. B(N 6,C 4) 1.3877 0.000207 -0.0003 1.3875
8. B(C 7,N 6) 1.3668 -0.000010 0.0000 1.3668
9. B(N 8,C 7) 1.3363 0.000092 -0.0001 1.3362
10. B(N 8,C 5) 1.3585 0.000200 -0.0002 1.3583
11. B(O 10,C 1) 1.2232 -0.000291 0.0002 1.2234
12. B(O 11,C 3) 1.2320 -0.000270 0.0001 1.2322
13. B(C 12,H 9) 1.1056 -0.000090 0.0001 1.1057
14. B(C 12,N 6) 1.4529 -0.000186 0.0002 1.4530
15. B(C 13,N 0) 1.4602 0.000204 -0.0003 1.4599
16. B(H 14,C 7) 1.0983 -0.000007 0.0000 1.0983
17. B(H 15,C 13) 1.1073 -0.000033 0.0001 1.1075
18. B(H 16,C 13) 1.1074 -0.000054 0.0001 1.1075
19. B(H 17,C 13) 1.1037 -0.000003 -0.0000 1.1037
20. B(H 18,C 12) 1.1056 0.000152 -0.0001 1.1055
21. B(H 19,C 12) 1.1086 0.000044 -0.0001 1.1085
22. B(H 20,N 2) 1.0213 0.000041 -0.0001 1.0213
23. A(C 1,N 0,C 3) 127.34 0.000006 -0.01 127.33
24. A(C 3,N 0,C 13) 117.62 -0.000119 0.03 117.64
25. A(C 1,N 0,C 13) 115.04 0.000113 -0.02 115.02
26. A(N 0,C 1,N 2) 115.54 -0.000082 0.02 115.57
27. A(N 0,C 1,O 10) 122.08 0.000020 -0.00 122.08
28. A(N 2,C 1,O 10) 122.38 0.000062 -0.02 122.36
29. A(C 1,N 2,C 5) 122.08 0.000090 -0.04 122.03
30. A(C 5,N 2,H 20) 121.34 0.000074 -0.02 121.32
31. A(C 1,N 2,H 20) 116.58 -0.000166 0.07 116.65
32. A(C 4,C 3,O 11) 126.54 0.000057 -0.01 126.53
33. A(N 0,C 3,C 4) 111.08 0.000042 -0.01 111.08
34. A(N 0,C 3,O 11) 122.38 -0.000099 0.02 122.39
35. A(C 3,C 4,N 6) 131.33 0.000010 -0.00 131.33
36. A(C 3,C 4,C 5) 123.81 0.000038 -0.01 123.81
37. A(C 5,C 4,N 6) 104.83 -0.000050 0.01 104.84
38. A(N 2,C 5,C 4) 120.14 -0.000096 0.02 120.16
39. A(C 4,C 5,N 8) 112.13 -0.000028 0.00 112.13
40. A(N 2,C 5,N 8) 127.73 0.000124 -0.02 127.71
41. A(C 7,N 6,C 12) 127.96 -0.000043 0.00 127.97
42. A(C 4,N 6,C 12) 126.19 -0.000023 0.00 126.19
43. A(C 4,N 6,C 7) 105.80 0.000067 -0.01 105.79
44. A(N 6,C 7,N 8) 113.69 -0.000017 -0.01 113.68
45. A(N 8,C 7,H 14) 124.95 0.000018 -0.00 124.94
46. A(N 6,C 7,H 14) 121.36 -0.000001 0.01 121.37
47. A(C 5,N 8,C 7) 103.55 0.000028 0.00 103.55
48. A(N 6,C 12,H 18) 109.78 -0.000022 -0.01 109.77
49. A(N 6,C 12,H 9) 108.92 -0.000155 0.05 108.98
50. A(H 18,C 12,H 19) 107.84 0.000058 -0.03 107.81
51. A(H 9,C 12,H 19) 109.36 -0.000005 0.02 109.37
52. A(N 6,C 12,H 19) 110.80 0.000049 -0.01 110.79
53. A(H 9,C 12,H 18) 110.14 0.000079 -0.03 110.11
54. A(H 16,C 13,H 17) 110.61 -0.000016 0.04 110.65
55. A(H 15,C 13,H 17) 110.66 0.000057 -0.07 110.60
56. A(N 0,C 13,H 17) 107.20 -0.000021 0.01 107.21
57. A(H 15,C 13,H 16) 107.69 -0.000061 0.03 107.72
58. A(N 0,C 13,H 16) 110.33 0.000028 -0.02 110.31
59. A(N 0,C 13,H 15) 110.37 0.000014 0.01 110.38
60. D(O 10,C 1,N 0,C 3) 179.64 -0.000011 0.07 179.71
61. D(N 2,C 1,N 0,C 3) -0.30 -0.000006 -0.07 -0.37
62. D(O 10,C 1,N 0,C 13) 0.07 -0.000015 0.17 0.24
63. D(N 2,C 1,N 0,C 13) -179.87 -0.000010 0.02 -179.84
64. D(H 20,N 2,C 1,N 0) 179.33 -0.000023 0.22 179.55
65. D(H 20,N 2,C 1,O 10) -0.61 -0.000018 0.08 -0.53
66. D(C 5,N 2,C 1,O 10) -179.73 0.000069 -0.33 -180.06
67. D(C 5,N 2,C 1,N 0) 0.21 0.000064 -0.19 0.02
68. D(O 11,C 3,N 0,C 13) 0.47 0.000002 -0.02 0.46
69. D(O 11,C 3,N 0,C 1) -179.09 -0.000004 0.08 -179.01
70. D(C 4,C 3,N 0,C 1) 0.71 -0.000035 0.20 0.91
71. D(C 4,C 3,N 0,C 13) -179.73 -0.000030 0.10 -179.62
72. D(N 6,C 4,C 3,N 0) -179.07 0.000061 -0.28 -179.35
73. D(C 5,C 4,C 3,O 11) 178.68 -0.000011 0.05 178.73
74. D(C 5,C 4,C 3,N 0) -1.11 0.000022 -0.08 -1.19
75. D(N 6,C 4,C 3,O 11) 0.72 0.000028 -0.15 0.57
76. D(N 8,C 5,C 4,N 6) -0.15 -0.000004 0.01 -0.13
77. D(N 2,C 5,C 4,N 6) 179.55 -0.000000 -0.01 179.54
78. D(N 2,C 5,C 4,C 3) 1.14 0.000029 -0.17 0.97
79. D(N 8,C 5,N 2,H 20) -0.05 0.000020 -0.14 -0.19
80. D(N 8,C 5,N 2,C 1) 179.03 -0.000073 0.28 179.31
81. D(N 8,C 5,C 4,C 3) -178.56 0.000026 -0.15 -178.71
82. D(C 4,C 5,N 2,H 20) -179.70 0.000017 -0.11 -179.81
83. D(C 4,C 5,N 2,C 1) -0.62 -0.000077 0.30 -0.31
84. D(C 12,N 6,C 4,C 5) 177.82 -0.000037 0.08 177.90
85. D(C 12,N 6,C 4,C 3) -3.93 -0.000069 0.26 -3.67
86. D(C 7,N 6,C 4,C 5) 0.20 -0.000046 0.11 0.31
87. D(C 7,N 6,C 4,C 3) 178.44 -0.000078 0.29 178.73
88. D(H 14,C 7,N 6,C 4) 179.92 0.000025 -0.05 179.87
89. D(N 8,C 7,N 6,C 12) -177.77 0.000075 -0.17 -177.94
90. D(N 8,C 7,N 6,C 4) -0.20 0.000085 -0.19 -0.39
91. D(H 14,C 7,N 6,C 12) 2.35 0.000015 -0.02 2.33
92. D(C 5,N 8,C 7,H 14) 179.98 -0.000022 0.06 180.04
93. D(C 5,N 8,C 7,N 6) 0.11 -0.000085 0.20 0.31
94. D(C 7,N 8,C 5,C 4) 0.03 0.000053 -0.13 -0.10
95. D(C 7,N 8,C 5,N 2) -179.64 0.000050 -0.11 -179.75
96. D(H 19,C 12,N 6,C 4) -72.58 -0.000079 0.09 -72.48
97. D(H 18,C 12,N 6,C 7) -136.48 0.000023 0.02 -136.46
98. D(H 18,C 12,N 6,C 4) 46.42 0.000010 0.05 46.47
99. D(H 9,C 12,N 6,C 7) -15.82 0.000011 0.02 -15.80
100. D(H 9,C 12,N 6,C 4) 167.09 -0.000003 0.05 167.13
101. D(H 17,C 13,N 0,C 1) 179.44 0.000020 0.45 179.89
102. D(H 16,C 13,N 0,C 3) 120.34 0.000000 0.58 120.92
103. D(H 16,C 13,N 0,C 1) -60.05 0.000005 0.49 -59.55
104. D(H 15,C 13,N 0,C 3) -120.77 -0.000049 0.60 -120.16
105. D(H 15,C 13,N 0,C 1) 58.85 -0.000044 0.52 59.37
----------------------------------------------------------------------------
Geometry step timings:
Preparation and reading OPT file: 0.000 s ( 0.867 %)
Internal coordinates : 0.000 s ( 1.030 %)
B/P matrices and projection : 0.001 s (33.460 %)
Hessian update/contruction : 0.000 s (10.648 %)
Making the step : 0.001 s (28.664 %)
Converting the step to Cartesian: 0.000 s ( 3.522 %)
Storing new data : 0.000 s ( 1.246 %)
Checking convergence : 0.000 s ( 1.788 %)
Final printing : 0.001 s (18.748 %)
Total time : 0.004 s
Time for energy+gradient : 26.560 s
Time for complete geometry iter : 26.591 s
*************************************************************
* GEOMETRY OPTIMIZATION CYCLE 14 *
*************************************************************
---------------------------------
CARTESIAN COORDINATES (ANGSTROEM)
---------------------------------
N 1.539013 0.667521 -0.118950
C 1.711628 -0.731355 -0.245016
N 0.542276 -1.489808 -0.188978
C 0.310614 1.377101 0.049866
C -0.808492 0.470561 0.102823
C -0.692563 -0.913286 -0.022717
N -2.169412 0.702051 0.241941
C -2.762407 -0.528689 0.198571
N -1.898793 -1.535083 0.034602
H -3.892658 1.888208 0.289918
O 2.814924 -1.239106 -0.391788
O 0.263944 2.605569 0.132827
C -2.803436 1.993021 0.448657
C 2.769929 1.449855 -0.182682
H -3.851107 -0.642325 0.288745
H 3.284908 1.280568 -1.148396
H 3.461843 1.144403 0.626292
H 2.488217 2.511386 -0.073758
H -2.385630 2.732480 -0.259038
H -2.615592 2.363607 1.476371
H 0.647321 -2.501062 -0.285500
----------------------------
CARTESIAN COORDINATES (A.U.)
----------------------------
NO LB ZA FRAG MASS X Y Z
0 N 7.0000 0 14.007 2.908313 1.261433 -0.224783
1 C 6.0000 0 12.011 3.234508 -1.382061 -0.463012
2 N 7.0000 0 14.007 1.024753 -2.815329 -0.357117
3 C 6.0000 0 12.011 0.586976 2.602344 0.094232
4 C 6.0000 0 12.011 -1.527829 0.889232 0.194307
5 C 6.0000 0 12.011 -1.308755 -1.725861 -0.042928
6 N 7.0000 0 14.007 -4.099595 1.326683 0.457203
7 C 6.0000 0 12.011 -5.220193 -0.999078 0.375245
8 N 7.0000 0 14.007 -3.588198 -2.900887 0.065389
9 H 1.0000 0 1.008 -7.356058 3.568197 0.547866
10 O 8.0000 0 15.999 5.319436 -2.341572 -0.740371
11 O 8.0000 0 15.999 0.498781 4.923812 0.251006
12 C 6.0000 0 12.011 -5.297726 3.766264 0.847838
13 C 6.0000 0 12.011 5.234408 2.739830 -0.345218
14 H 1.0000 0 1.008 -7.277538 -1.213819 0.545649
15 H 1.0000 0 1.008 6.207577 2.419923 -2.170153
16 H 1.0000 0 1.008 6.541935 2.162608 1.183521
17 H 1.0000 0 1.008 4.702049 4.745831 -0.139383
18 H 1.0000 0 1.008 -4.508187 5.163640 -0.489511
19 H 1.0000 0 1.008 -4.942753 4.466570 2.789937
20 H 1.0000 0 1.008 1.223260 -4.726323 -0.539517
--------------------------------
INTERNAL COORDINATES (ANGSTROEM)
--------------------------------
N 0 0 0 0.000000000000 0.00000000 0.00000000
C 1 0 0 1.415112546671 0.00000000 0.00000000
N 2 1 0 1.394910680148 115.57270699 0.00000000
C 1 2 3 1.428623739700 127.32963641 359.62500290
C 4 1 2 1.441186198693 111.07567261 0.90942723
C 3 2 1 1.372897630281 122.04169448 0.00000000
N 5 4 1 1.387459869271 131.33035756 180.64959862
C 7 5 4 1.366837662985 105.79124961 178.72662474
N 8 7 5 1.336242511758 113.68193533 359.60164828
H 7 5 4 2.092570024467 154.77320759 11.45795667
O 2 1 3 1.223362733833 122.07166531 180.08115360
O 4 1 2 1.232150368344 122.39330231 180.98975084
C 10 7 5 1.105707260715 41.04400429 335.05923590
C 1 2 3 1.459884625168 115.02424034 180.15008554
H 8 7 5 1.098322181049 121.37249488 179.86540321
H 14 1 2 1.107458881129 110.37901221 59.36657774
H 14 1 2 1.107467820680 110.30937516 300.44502001
H 14 1 2 1.103663364418 107.21170002 179.89312766
H 13 10 7 1.105528842009 110.10816469 120.45496168
H 13 10 7 1.108519714565 109.37295416 238.74659958
H 3 2 1 1.021267033801 116.63950206 179.54334952
---------------------------
INTERNAL COORDINATES (A.U.)
---------------------------
N 0 0 0 0.000000000000 0.00000000 0.00000000
C 1 0 0 2.674175161883 0.00000000 0.00000000
N 2 1 0 2.635999166761 115.57270699 0.00000000
C 1 2 3 2.699707616451 127.32963641 359.62500290
C 4 1 2 2.723447223517 111.07567261 0.90942723
C 3 2 1 2.594400531141 122.04169448 0.00000000
N 5 4 1 2.621919174728 131.33035756 180.64959862
C 7 5 4 2.582948852571 105.79124961 178.72662474
N 8 7 5 2.525132395726 113.68193533 359.60164828
H 7 5 4 3.954384262296 154.77320759 11.45795667
O 2 1 3 2.311820529389 122.07166531 180.08115360
O 4 1 2 2.328426751980 122.39330231 180.98975084
C 10 7 5 2.089483907040 41.04400429 335.05923590
C 1 2 3 2.758782128690 115.02424034 180.15008554
H 8 7 5 2.075528128994 121.37249488 179.86540321
H 14 1 2 2.092793989912 110.37901221 59.36657774
H 14 1 2 2.092810883215 110.30937516 300.44502001
H 14 1 2 2.085621502792 107.21170002 179.89312766
H 13 10 7 2.089146744548 110.10816469 120.45496168
H 13 10 7 2.094798674581 109.37295416 238.74659958
H 3 2 1 1.929915003486 116.63950206 179.54334952
------------------------------------------------------------------------------
___
/ \ - 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 ... 21
Number of basis functions ... 222
Number of shells ... 102
Maximum angular momentum ... 2
Integral batch strategy ... SHARK/LIBINT Hybrid
RI-J (if used) integral strategy ... SPLIT-RIJ (Revised 2003 algorithm where possible)
Printlevel ... 1
Contraction scheme used ... SEGMENTED contraction
Prescreening option ... SCHWARTZ
Thresh ... 2.500e-11
Tcut ... 2.500e-12
Tpresel ... 2.500e-12
Coulomb Range Separation ... NOT USED
Exchange Range Separation ... NOT USED
Multipole approximations ... NOT USED
Finite Nucleus Model ... NOT USED
CABS basis ... NOT available
Auxiliary Coulomb fitting basis ... AVAILABLE
# of basis functions in Aux-J ... 725
# of shells in Aux-J ... 235
Maximum angular momentum in Aux-J ... 4
Auxiliary J/K fitting basis ... NOT available
Auxiliary Correlation fitting basis ... NOT available
Auxiliary 'external' fitting basis ... NOT available
Checking pre-screening integrals ... done ( 0.0 sec) Dimension = 102
=> SHARK Basis and OBASIS are compatible. Storing Pre-screening
Shell pair information
Shell pair cut-off parameter TPreSel ... 2.5e-12
Total number of shell pairs ... 5253
Shell pairs after pre-screening ... 4572
Total number of primitive shell pairs ... 19499
Primitive shell pairs kept ... 11757
la=0 lb=0: 1338 shell pairs
la=1 lb=0: 1646 shell pairs
la=1 lb=1: 530 shell pairs
la=2 lb=0: 595 shell pairs
la=2 lb=1: 384 shell pairs
la=2 lb=2: 79 shell pairs
Checking whether 4 symmetric matrices of dimension 222 fit in memory
:Max Core in MB = 4096.00
MB in use = 9.62
MB left = 4086.38
MB needed = 0.76
Data fit in memory = YES
Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.0 sec)
Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 806.399269168321 Eh
Diagonalization of the overlap matrix:
Smallest eigenvalue ... 6.311e-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 ... 103847
Total number of batches ... 1635
Average number of points per batch ... 63
Average number of grid points per atom ... 4945
Grids setup in 1.0 sec
Initializing property integral containers ... done ( 0.0 sec)
SHARK setup successfully completed in 1.2 seconds
Maximum memory used throughout the entire STARTUP-calculation: 44.1 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: 15.9 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 -639.8894374001013148 0.00e+00 7.45e-05 2.24e-03 2.10e-04 1.7
*** Restarting incremental Fock matrix formation ***
2 -639.8894836552035486 -4.63e-05 3.34e-05 6.55e-04 1.81e-04 1.7
3 -639.8894867863148193 -3.13e-06 2.62e-05 9.30e-04 1.66e-04 1.4
4 -639.8894847015853884 2.08e-06 2.06e-05 6.25e-04 3.32e-04 1.5
5 -639.8894873353215189 -2.63e-06 6.17e-06 2.12e-04 2.44e-05 1.4
6 -639.8894872053729159 1.30e-07 4.53e-06 1.71e-04 8.24e-05 1.4
7 -639.8894873584470133 -1.53e-07 2.48e-06 8.42e-05 1.29e-05 1.4
8 -639.8894873454435128 1.30e-08 1.59e-06 5.81e-05 2.06e-05 1.4
9 -639.8894873623089552 -1.69e-08 5.23e-07 1.31e-05 2.03e-06 1.5
*** Gradient check signals convergence ***
*****************************************************
* SUCCESS *
* SCF CONVERGED AFTER 9 CYCLES *
*****************************************************
**** ENERGY FILE WAS UPDATED (orca.en.tmp) ****
----------------
TOTAL SCF ENERGY
----------------
Total Energy : -639.88948735975123 Eh -17412.27817 eV
Components:
Nuclear Repulsion : 806.39926916832133 Eh 21943.23969 eV
Electronic Energy : -1446.28875652807255 Eh -39355.51786 eV
One Electron Energy: -2470.77354932964363 Eh -67233.16635 eV
Two Electron Energy: 1024.48479280157107 Eh 27877.64848 eV
Virial components:
Potential Energy : -1273.72915605904336 Eh -34659.93241 eV
Kinetic Energy : 633.83966869929202 Eh 17247.65424 eV
Virial Ratio : 2.00954471447468
DFT components:
N(Alpha) : 47.000061584046 electrons
N(Beta) : 47.000061584046 electrons
N(Total) : 94.000123168092 electrons
E(X) : -81.786407316224 Eh
E(C) : -3.209200966182 Eh
E(XC) : -84.995608282406 Eh
---------------
SCF CONVERGENCE
---------------
Last Energy change ... 1.6865e-08 Tolerance : 1.0000e-08
Last MAX-Density change ... 1.3127e-05 Tolerance : 1.0000e-07
Last RMS-Density change ... 5.2284e-07 Tolerance : 5.0000e-09
Last DIIS Error ... 2.4820e-03 Tolerance : 5.0000e-07
Last Orbital Gradient ... 2.0282e-06 Tolerance : 1.0000e-05
Last Orbital Rotation ... 8.5428e-06 Tolerance : 1.0000e-05
Total SCF time: 0 days 0 hours 0 min 15 sec
Finished LeanSCF after 15.1 sec
Maximum memory used throughout the entire LEANSCF-calculation: 25.0 MB
-------------------------------------------------------------------------------
DFT DISPERSION CORRECTION
DFTD4 V3.4.0
-------------------------------------------------------------------------------
------------------------- ----------------
Dispersion correction -0.025386324
------------------------- ----------------
------------------------- --------------------
FINAL SINGLE POINT ENERGY -639.914873683721
------------------------- --------------------
------------------------------------------------------------------------------
ORCA SCF GRADIENT CALCULATION
------------------------------------------------------------------------------
Nuc. rep. gradient (SHARK) ... done ( 0.0 sec)
HCore & Overlap gradient (SHARK) ... done ( 0.4 sec)
Split-RIJ-J gradient (SHARK) ... done ( 2.5 sec)
XC gradient ... done ( 9.8 sec)
Dispersion correction ... done ( 0.0 sec)
-------------------
DISPERSION GRADIENT
-------------------
1 N : 0.000335302 0.000125239 -0.000022322
2 C : 0.000339859 -0.000236671 -0.000050725
3 N : 0.000146320 -0.000394529 -0.000042906
4 C : 0.000169470 0.000349224 0.000006491
5 C : -0.000348093 -0.000106501 0.000023694
6 C : -0.000553828 -0.000179649 0.000037838
7 N : -0.000342610 -0.000019706 0.000030259
8 C : 0.000078419 -0.000160849 -0.000020745
9 N : -0.000294836 -0.000388449 -0.000004892
10 H : -0.000078578 0.000074725 0.000008677
11 O : 0.000347627 -0.000272381 -0.000054576
12 O : 0.000132962 0.000521110 0.000016022
13 C : -0.000402392 0.000366121 0.000078735
14 C : 0.000421446 0.000255627 -0.000021449
15 H : -0.000087919 -0.000060430 0.000002110
16 H : 0.000096780 0.000043139 -0.000034271
17 H : 0.000102020 0.000038972 0.000021180
18 H : 0.000066507 0.000072413 -0.000000918
19 H : -0.000087131 0.000098224 -0.000005162
20 H : -0.000092512 0.000090038 0.000055756
21 H : 0.000051188 -0.000215668 -0.000022798
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 ... 0.0016347043
RMS gradient ... 0.0002059534
MAX gradient ... 0.0005538282
------------------
CARTESIAN GRADIENT
------------------
1 N : 0.000041246 0.000052647 0.000140838
2 C : 0.000087056 -0.000053111 -0.000417125
3 N : -0.000059506 -0.000089990 0.000212828
4 C : -0.000032702 0.000063382 -0.000160509
5 C : 0.000022482 -0.000036465 0.000197850
6 C : -0.000037805 0.000007498 0.000045546
7 N : 0.000006053 0.000041762 -0.000235140
8 C : -0.000001300 0.000015585 0.000272047
9 N : 0.000018042 0.000045865 -0.000214358
10 H : 0.000000812 0.000006957 0.000011325
11 O : -0.000104509 0.000024729 0.000150246
12 O : -0.000011369 -0.000044827 0.000045845
13 C : -0.000007021 -0.000087443 0.000045459
14 C : -0.000031935 0.000090951 -0.000051412
15 H : 0.000004612 -0.000002102 0.000001514
16 H : -0.000003957 -0.000048708 0.000019980
17 H : 0.000029763 -0.000007399 0.000013263
18 H : 0.000014456 -0.000041044 0.000022207
19 H : 0.000049988 0.000056832 -0.000073037
20 H : -0.000025096 -0.000013657 0.000013334
21 H : 0.000040690 0.000018540 -0.000040700
Difference to translation invariance:
: -0.0000000000 -0.0000000000 -0.0000000000
Difference to rotation invariance:
: -0.0000929903 0.0001039556 -0.0003476456
Norm of the Cartesian gradient ... 0.0007765204
RMS gradient ... 0.0000978324
MAX gradient ... 0.0004171254
-------
TIMINGS
-------
Total SCF gradient time .... 12.784 sec
Densities .... 0.001 sec ( 0.0%)
One electron gradient .... 0.434 sec ( 3.4%)
RI-J Coulomb gradient .... 2.537 sec ( 19.8%)
XC gradient .... 9.762 sec ( 76.4%)
Maximum memory used throughout the entire SCFGRAD-calculation: 35.6 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 .... 21
Number of internal coordinates .... 105
Current Energy .... -639.914873684 Eh
Current gradient norm .... 0.000776520 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 .... 0.999907238
Lowest eigenvalues of augmented Hessian:
-0.000002522 0.001276598 0.006207897 0.009535153 0.014602788
Length of the computed step .... 0.013621667
The final length of the internal step .... 0.013621667
Converting the step to Cartesian space:
Initial RMS(Int)= 0.0013293385
Transforming coordinates:
Iter 0: RMS(Cart)= 0.0012569404 RMS(Int)= 0.0013291437
done
Storing new coordinates .... done
The predicted energy change is .... -0.000001261
Previously predicted energy change .... -0.000003526
Actually observed energy change .... -0.000003052
Ratio of predicted to observed change .... 0.865608031
New trust radius .... 0.700000000
.--------------------.
----------------------|Geometry convergence|-------------------------
Item value Tolerance Converged
---------------------------------------------------------------------
Energy change -0.0000030519 0.0000050000 YES
RMS gradient 0.0000362632 0.0001000000 YES
MAX gradient 0.0001221212 0.0003000000 YES
RMS step 0.0013293385 0.0020000000 YES
MAX step 0.0044016044 0.0040000000 NO
-------------------------------------------------------------------------
........................................................
Max(Bonds) 0.0002 Max(Angles) 0.04
Max(Dihed) 0.25 Max(Improp) 0.00
---------------------------------------------------------------------
The optimization has not yet converged - more geometry cycles are needed
---------------------------------------------------------------------------
Redundant Internal Coordinates
(Angstroem and degrees)
Definition Value dE/dq Step New-Value
----------------------------------------------------------------------------
1. B(C 1,N 0) 1.4151 0.000070 -0.0001 1.4150
2. B(N 2,C 1) 1.3949 0.000034 -0.0001 1.3948
3. B(C 3,N 0) 1.4286 0.000016 0.0001 1.4287
4. B(C 4,C 3) 1.4412 -0.000003 -0.0000 1.4412
5. B(C 5,C 4) 1.3944 -0.000006 -0.0000 1.3943
6. B(C 5,N 2) 1.3729 0.000005 -0.0000 1.3729
7. B(N 6,C 4) 1.3875 -0.000027 -0.0000 1.3874
8. B(C 7,N 6) 1.3668 -0.000025 0.0000 1.3669
9. B(N 8,C 7) 1.3362 0.000003 0.0000 1.3362
10. B(N 8,C 5) 1.3583 -0.000037 -0.0000 1.3583
11. B(O 10,C 1) 1.2234 -0.000122 0.0001 1.2234
12. B(O 11,C 3) 1.2322 -0.000041 0.0000 1.2322
13. B(C 12,H 9) 1.1057 -0.000001 0.0000 1.1057
14. B(C 12,N 6) 1.4530 -0.000050 0.0001 1.4531
15. B(C 13,N 0) 1.4599 0.000007 -0.0001 1.4598
16. B(H 14,C 7) 1.0983 -0.000005 0.0000 1.0983
17. B(H 15,C 13) 1.1075 -0.000014 0.0000 1.1075
18. B(H 16,C 13) 1.1075 0.000030 -0.0000 1.1074
19. B(H 17,C 13) 1.1037 -0.000037 0.0000 1.1037
20. B(H 18,C 12) 1.1055 0.000101 -0.0002 1.1053
21. B(H 19,C 12) 1.1085 0.000002 -0.0000 1.1085
22. B(H 20,N 2) 1.0213 -0.000011 0.0000 1.0213
23. A(C 1,N 0,C 3) 127.33 -0.000033 0.01 127.34
24. A(C 3,N 0,C 13) 117.64 0.000030 -0.02 117.63
25. A(C 1,N 0,C 13) 115.02 0.000003 0.01 115.04
26. A(N 0,C 1,N 2) 115.57 0.000022 -0.02 115.56
27. A(N 0,C 1,O 10) 122.07 0.000004 0.01 122.08
28. A(N 2,C 1,O 10) 122.36 -0.000026 0.00 122.36
29. A(C 1,N 2,C 5) 122.04 -0.000021 -0.00 122.04
30. A(C 5,N 2,H 20) 121.32 0.000058 -0.04 121.28
31. A(C 1,N 2,H 20) 116.64 -0.000038 0.04 116.68
32. A(C 4,C 3,O 11) 126.53 -0.000021 0.01 126.54
33. A(N 0,C 3,C 4) 111.08 -0.000005 -0.00 111.07
34. A(N 0,C 3,O 11) 122.39 0.000026 -0.01 122.38
35. A(C 3,C 4,N 6) 131.33 -0.000034 0.01 131.34
36. A(C 3,C 4,C 5) 123.81 0.000038 -0.01 123.80
37. A(C 5,C 4,N 6) 104.84 -0.000004 0.00 104.84
38. A(N 2,C 5,C 4) 120.16 -0.000002 0.01 120.17
39. A(C 4,C 5,N 8) 112.13 -0.000002 0.00 112.13
40. A(N 2,C 5,N 8) 127.71 0.000004 -0.01 127.70
41. A(C 7,N 6,C 12) 127.97 -0.000019 0.00 127.97
42. A(C 4,N 6,C 12) 126.19 0.000005 0.00 126.19
43. A(C 4,N 6,C 7) 105.79 0.000012 -0.00 105.79
44. A(N 6,C 7,N 8) 113.68 -0.000016 0.00 113.68
45. A(N 8,C 7,H 14) 124.94 0.000001 -0.01 124.94
46. A(N 6,C 7,H 14) 121.37 0.000015 0.01 121.38
47. A(C 5,N 8,C 7) 103.55 0.000008 -0.00 103.55
48. A(N 6,C 12,H 18) 109.77 -0.000015 0.00 109.78
49. A(N 6,C 12,H 9) 108.98 0.000001 0.01 108.98
50. A(H 18,C 12,H 19) 107.81 0.000035 -0.00 107.80
51. A(H 9,C 12,H 19) 109.37 -0.000028 0.01 109.38
52. A(N 6,C 12,H 19) 110.79 -0.000001 0.00 110.79
53. A(H 9,C 12,H 18) 110.11 0.000009 -0.02 110.09
54. A(H 16,C 13,H 17) 110.65 -0.000018 -0.00 110.65
55. A(H 15,C 13,H 17) 110.60 0.000041 -0.04 110.55
56. A(N 0,C 13,H 17) 107.21 0.000012 0.02 107.23
57. A(H 15,C 13,H 16) 107.72 -0.000009 0.03 107.74
58. A(N 0,C 13,H 16) 110.31 0.000011 0.00 110.31
59. A(N 0,C 13,H 15) 110.38 -0.000037 -0.01 110.37
60. D(O 10,C 1,N 0,C 3) 179.71 0.000049 0.07 179.77
61. D(N 2,C 1,N 0,C 3) -0.37 -0.000066 0.20 -0.18
62. D(O 10,C 1,N 0,C 13) 0.23 0.000064 -0.05 0.19
63. D(N 2,C 1,N 0,C 13) -179.85 -0.000051 0.09 -179.76
64. D(H 20,N 2,C 1,N 0) 179.54 0.000021 0.12 179.66
65. D(H 20,N 2,C 1,O 10) -0.54 -0.000095 0.25 -0.29
66. D(C 5,N 2,C 1,O 10) 179.93 -0.000061 -0.07 179.86
67. D(C 5,N 2,C 1,N 0) 0.02 0.000055 -0.20 -0.19
68. D(O 11,C 3,N 0,C 13) 0.45 -0.000011 0.01 0.46
69. D(O 11,C 3,N 0,C 1) -179.01 0.000004 -0.10 -179.11
70. D(C 4,C 3,N 0,C 1) 0.91 0.000047 -0.16 0.75
71. D(C 4,C 3,N 0,C 13) -179.63 0.000031 -0.04 -179.67
72. D(N 6,C 4,C 3,N 0) -179.35 0.000013 -0.14 -179.49
73. D(C 5,C 4,C 3,O 11) 178.73 0.000027 0.07 178.80
74. D(C 5,C 4,C 3,N 0) -1.18 -0.000018 0.13 -1.05
75. D(N 6,C 4,C 3,O 11) 0.57 0.000058 -0.19 0.37
76. D(N 8,C 5,C 4,N 6) -0.13 -0.000000 0.02 -0.11
77. D(N 2,C 5,C 4,N 6) 179.55 -0.000012 0.05 179.59
78. D(N 2,C 5,C 4,C 3) 0.97 0.000012 -0.16 0.81
79. D(N 8,C 5,N 2,H 20) -0.19 -0.000010 -0.11 -0.30
80. D(N 8,C 5,N 2,C 1) 179.31 -0.000046 0.22 179.54
81. D(N 8,C 5,C 4,C 3) -178.71 0.000025 -0.19 -178.90
82. D(C 4,C 5,N 2,H 20) -179.82 0.000005 -0.14 -179.96
83. D(C 4,C 5,N 2,C 1) -0.31 -0.000031 0.19 -0.12
84. D(C 12,N 6,C 4,C 5) 177.90 0.000017 -0.04 177.86
85. D(C 12,N 6,C 4,C 3) -3.68 -0.000009 0.19 -3.48
86. D(C 7,N 6,C 4,C 5) 0.30 0.000056 -0.09 0.22
87. D(C 7,N 6,C 4,C 3) 178.73 0.000030 0.14 178.87
88. D(H 14,C 7,N 6,C 4) 179.87 -0.000015 0.03 179.90
89. D(N 8,C 7,N 6,C 12) -177.94 -0.000059 0.08 -177.86
90. D(N 8,C 7,N 6,C 4) -0.40 -0.000098 0.13 -0.27
91. D(H 14,C 7,N 6,C 12) 2.33 0.000024 -0.01 2.31
92. D(C 5,N 8,C 7,H 14) -179.97 0.000009 -0.03 -179.99
93. D(C 5,N 8,C 7,N 6) 0.31 0.000095 -0.11 0.19
94. D(C 7,N 8,C 5,C 4) -0.10 -0.000056 0.06 -0.04
95. D(C 7,N 8,C 5,N 2) -179.75 -0.000042 0.03 -179.72
96. D(H 19,C 12,N 6,C 4) -72.48 -0.000018 0.00 -72.48
97. D(H 18,C 12,N 6,C 7) -136.46 -0.000032 0.05 -136.41
98. D(H 18,C 12,N 6,C 4) 46.47 0.000014 -0.00 46.47
99. D(H 9,C 12,N 6,C 7) -15.80 -0.000029 0.04 -15.76
100. D(H 9,C 12,N 6,C 4) 167.13 0.000018 -0.02 167.12
101. D(H 17,C 13,N 0,C 1) 179.89 0.000009 -0.01 179.89
102. D(H 16,C 13,N 0,C 3) 120.92 0.000016 -0.09 120.83
103. D(H 16,C 13,N 0,C 1) -59.55 0.000002 0.01 -59.55
104. D(H 15,C 13,N 0,C 3) -120.16 -0.000012 -0.06 -120.22
105. D(H 15,C 13,N 0,C 1) 59.37 -0.000026 0.03 59.40
----------------------------------------------------------------------------
Geometry step timings:
Preparation and reading OPT file: 0.000 s ( 1.128 %)
Internal coordinates : 0.000 s ( 1.053 %)
B/P matrices and projection : 0.001 s (32.256 %)
Hessian update/contruction : 0.000 s (11.103 %)
Making the step : 0.001 s (30.326 %)
Converting the step to Cartesian: 0.000 s ( 3.083 %)
Storing new data : 0.000 s ( 1.404 %)
Checking convergence : 0.000 s ( 1.554 %)
Final printing : 0.001 s (18.070 %)
Total time : 0.004 s
Time for energy+gradient : 29.407 s
Time for complete geometry iter : 29.441 s
*************************************************************
* GEOMETRY OPTIMIZATION CYCLE 15 *
*************************************************************
---------------------------------
CARTESIAN COORDINATES (ANGSTROEM)
---------------------------------
N 1.538994 0.667358 -0.119558
C 1.711798 -0.731549 -0.244339
N 0.542174 -1.489637 -0.190887
C 0.310657 1.377089 0.049505
C -0.808672 0.470790 0.100602
C -0.692560 -0.913076 -0.024111
N -2.169404 0.702076 0.241639
C -2.762326 -0.528715 0.198177
N -1.898561 -1.535127 0.035126
H -3.892828 1.888204 0.291687
O 2.815176 -1.239497 -0.390307
O 0.264380 2.605544 0.133079
C -2.803382 1.993018 0.449110
C 2.769769 1.449840 -0.182500
H -3.850947 -0.642627 0.289044
H 3.285478 1.280329 -1.147827
H 3.460878 1.145088 0.627374
H 2.488126 2.511556 -0.074831
H -2.386807 2.732388 -0.259084
H -2.614134 2.363774 1.476479
H 0.646715 -2.501211 -0.284586
----------------------------
CARTESIAN COORDINATES (A.U.)
----------------------------
NO LB ZA FRAG MASS X Y Z
0 N 7.0000 0 14.007 2.908276 1.261124 -0.225932
1 C 6.0000 0 12.011 3.234830 -1.382427 -0.461733
2 N 7.0000 0 14.007 1.024561 -2.815006 -0.360724
3 C 6.0000 0 12.011 0.587057 2.602322 0.093551
4 C 6.0000 0 12.011 -1.528168 0.889665 0.190110
5 C 6.0000 0 12.011 -1.308748 -1.725463 -0.045563
6 N 7.0000 0 14.007 -4.099579 1.326732 0.456631
7 C 6.0000 0 12.011 -5.220040 -0.999127 0.374500
8 N 7.0000 0 14.007 -3.587760 -2.900970 0.066379
9 H 1.0000 0 1.008 -7.356379 3.568188 0.551208
10 O 8.0000 0 15.999 5.319911 -2.342311 -0.737574
11 O 8.0000 0 15.999 0.499607 4.923764 0.251483
12 C 6.0000 0 12.011 -5.297624 3.766259 0.848696
13 C 6.0000 0 12.011 5.234105 2.739800 -0.344875
14 H 1.0000 0 1.008 -7.277234 -1.214389 0.546214
15 H 1.0000 0 1.008 6.208654 2.419471 -2.169079
16 H 1.0000 0 1.008 6.540111 2.163903 1.185565
17 H 1.0000 0 1.008 4.701878 4.746153 -0.141411
18 H 1.0000 0 1.008 -4.510411 5.163466 -0.489598
19 H 1.0000 0 1.008 -4.939998 4.466885 2.790141
20 H 1.0000 0 1.008 1.222115 -4.726603 -0.537789
--------------------------------
INTERNAL COORDINATES (ANGSTROEM)
--------------------------------
N 0 0 0 0.000000000000 0.00000000 0.00000000
C 1 0 0 1.415052004010 0.00000000 0.00000000
N 2 1 0 1.394838635725 115.56365380 0.00000000
C 1 2 3 1.428674686717 127.33956747 359.82148770
C 4 1 2 1.441140530748 111.07368380 0.75208502
C 3 2 1 1.372881957136 122.04363615 359.81255377
N 5 4 1 1.387434795243 131.33942264 180.51652108
C 7 5 4 1.366855466128 105.78919535 178.87053791
N 8 7 5 1.336241501628 113.68241962 359.73065325
H 7 5 4 2.092748390920 154.76754827 11.66373655
O 2 1 3 1.223421625145 122.08029983 179.94921206
O 4 1 2 1.232163268932 122.38445394 180.88692142
C 10 7 5 1.105740435317 41.03957045 335.03260022
C 1 2 3 1.459811076430 115.03291065 180.23716346
H 8 7 5 1.098329044133 121.37989821 179.90361089
H 14 1 2 1.107495499027 110.37330735 59.40195289
H 14 1 2 1.107429397956 110.31104248 300.45152597
H 14 1 2 1.103701316863 107.23403316 179.88764645
H 13 10 7 1.105324450282 110.09126723 120.45420753
H 13 10 7 1.108494863665 109.38192816 238.73528945
H 3 2 1 1.021268678470 116.67851021 179.66194230
---------------------------
INTERNAL COORDINATES (A.U.)
---------------------------
N 0 0 0 0.000000000000 0.00000000 0.00000000
C 1 0 0 2.674060752835 0.00000000 0.00000000
N 2 1 0 2.635863022533 115.56365380 0.00000000
C 1 2 3 2.699803892361 127.33956747 359.82148770
C 4 1 2 2.723360923609 111.07368380 0.75208502
C 3 2 1 2.594370913188 122.04363615 359.81255377
N 5 4 1 2.621871791683 131.33942264 180.51652108
C 7 5 4 2.582982495635 105.78919535 178.87053791
N 8 7 5 2.525130486857 113.68241962 359.73065325
H 7 5 4 3.954721326044 154.76754827 11.66373655
O 2 1 3 2.311931817841 122.08029983 179.94921206
O 4 1 2 2.328451130558 122.38445394 180.88692142
C 10 7 5 2.089546597953 41.03957045 335.03260022
C 1 2 3 2.758643141717 115.03291065 180.23716346
H 8 7 5 2.075541098344 121.37989821 179.90361089
H 14 1 2 2.092863187712 110.37330735 59.40195289
H 14 1 2 2.092738274791 110.31104248 300.45152597
H 14 1 2 2.085693222520 107.23403316 179.88764645
H 13 10 7 2.088760500160 110.09126723 120.45420753
H 13 10 7 2.094751713184 109.38192816 238.73528945
H 3 2 1 1.929918111459 116.67851021 179.66194230
------------------------------------------------------------------------------
___
/ \ - 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 ... 21
Number of basis functions ... 222
Number of shells ... 102
Maximum angular momentum ... 2
Integral batch strategy ... SHARK/LIBINT Hybrid
RI-J (if used) integral strategy ... SPLIT-RIJ (Revised 2003 algorithm where possible)
Printlevel ... 1
Contraction scheme used ... SEGMENTED contraction
Prescreening option ... SCHWARTZ
Thresh ... 2.500e-11
Tcut ... 2.500e-12
Tpresel ... 2.500e-12
Coulomb Range Separation ... NOT USED
Exchange Range Separation ... NOT USED
Multipole approximations ... NOT USED
Finite Nucleus Model ... NOT USED
CABS basis ... NOT available
Auxiliary Coulomb fitting basis ... AVAILABLE
# of basis functions in Aux-J ... 725
# of shells in Aux-J ... 235
Maximum angular momentum in Aux-J ... 4
Auxiliary J/K fitting basis ... NOT available
Auxiliary Correlation fitting basis ... NOT available
Auxiliary 'external' fitting basis ... NOT available
Checking pre-screening integrals ... done ( 0.0 sec) Dimension = 102
=> SHARK Basis and OBASIS are compatible. Storing Pre-screening
Shell pair information
Shell pair cut-off parameter TPreSel ... 2.5e-12
Total number of shell pairs ... 5253
Shell pairs after pre-screening ... 4572
Total number of primitive shell pairs ... 19499
Primitive shell pairs kept ... 11757
la=0 lb=0: 1338 shell pairs
la=1 lb=0: 1646 shell pairs
la=1 lb=1: 530 shell pairs
la=2 lb=0: 595 shell pairs
la=2 lb=1: 384 shell pairs
la=2 lb=2: 79 shell pairs
Checking whether 4 symmetric matrices of dimension 222 fit in memory
:Max Core in MB = 4096.00
MB in use = 9.62
MB left = 4086.38
MB needed = 0.76
Data fit in memory = YES
Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.0 sec)
Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 806.401415328407 Eh
Diagonalization of the overlap matrix:
Smallest eigenvalue ... 6.304e-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 ... 103846
Total number of batches ... 1635
Average number of points per batch ... 63
Average number of grid points per atom ... 4945
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: 44.1 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: 15.9 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 -639.8894815909981162 0.00e+00 5.92e-05 1.82e-03 5.67e-05 2.1
*** Restarting incremental Fock matrix formation ***
2 -639.8894881711404423 -6.58e-06 1.87e-05 5.09e-04 5.30e-05 2.1
3 -639.8894886121689751 -4.41e-07 8.59e-06 2.62e-04 3.40e-05 1.5
4 -639.8894884287254854 1.83e-07 6.84e-06 1.95e-04 8.56e-05 1.5
5 -639.8894886538593028 -2.25e-07 1.93e-06 5.66e-05 7.00e-06 1.5
6 -639.8894886407441618 1.31e-08 1.24e-06 3.64e-05 2.32e-05 1.5
7 -639.8894886538706714 -1.31e-08 9.45e-07 3.61e-05 4.92e-06 1.2
8 -639.8894886501651627 3.71e-09 5.42e-07 1.44e-05 6.01e-06 1.2
**** Energy Check signals convergence ****
*****************************************************
* SUCCESS *
* SCF CONVERGED AFTER 8 CYCLES *
*****************************************************
**** ENERGY FILE WAS UPDATED (orca.en.tmp) ****
----------------
TOTAL SCF ENERGY
----------------
Total Energy : -639.88948865416398 Eh -17412.27821 eV
Components:
Nuclear Repulsion : 806.40141532840687 Eh 21943.29809 eV
Electronic Energy : -1446.29090398257085 Eh -39355.57630 eV
One Electron Energy: -2470.77780721205909 Eh -67233.28221 eV
Two Electron Energy: 1024.48690322948823 Eh 27877.70591 eV
Virial components:
Potential Energy : -1273.72942051945847 Eh -34659.93961 eV
Kinetic Energy : 633.83993186529460 Eh 17247.66140 eV
Virial Ratio : 2.00954429736080
DFT components:
N(Alpha) : 47.000061724351 electrons
N(Beta) : 47.000061724351 electrons
N(Total) : 94.000123448703 electrons
E(X) : -81.786495308606 Eh
E(C) : -3.209205730614 Eh
E(XC) : -84.995701039220 Eh
---------------
SCF CONVERGENCE
---------------
Last Energy change ... -3.7055e-09 Tolerance : 1.0000e-08
Last MAX-Density change ... 1.4427e-05 Tolerance : 1.0000e-07
Last RMS-Density change ... 5.4248e-07 Tolerance : 5.0000e-09
Last DIIS Error ... 7.9156e-04 Tolerance : 5.0000e-07
Last Orbital Gradient ... 6.0120e-06 Tolerance : 1.0000e-05
Last Orbital Rotation ... 1.3178e-05 Tolerance : 1.0000e-05
Total SCF time: 0 days 0 hours 0 min 14 sec
Finished LeanSCF after 14.2 sec
Maximum memory used throughout the entire LEANSCF-calculation: 25.0 MB
-------------------------------------------------------------------------------
DFT DISPERSION CORRECTION
DFTD4 V3.4.0
-------------------------------------------------------------------------------
------------------------- ----------------
Dispersion correction -0.025386360
------------------------- ----------------
------------------------- --------------------
FINAL SINGLE POINT ENERGY -639.914875014509
------------------------- --------------------
------------------------------------------------------------------------------
ORCA SCF GRADIENT CALCULATION
------------------------------------------------------------------------------
Nuc. rep. gradient (SHARK) ... done ( 0.0 sec)
HCore & Overlap gradient (SHARK) ... done ( 0.4 sec)
Split-RIJ-J gradient (SHARK) ... done ( 2.3 sec)
XC gradient ... done ( 8.7 sec)
Dispersion correction ... done ( 0.0 sec)
-------------------
DISPERSION GRADIENT
-------------------
1 N : 0.000335245 0.000125195 -0.000022488
2 C : 0.000339885 -0.000236718 -0.000050382
3 N : 0.000146306 -0.000394416 -0.000043842
4 C : 0.000169522 0.000349189 0.000006410
5 C : -0.000348285 -0.000106580 0.000023391
6 C : -0.000554112 -0.000179537 0.000037808
7 N : -0.000342587 -0.000019737 0.000030197
8 C : 0.000078790 -0.000160780 -0.000021103
9 N : -0.000294807 -0.000388437 -0.000004762
10 H : -0.000078557 0.000074718 0.000008761
11 O : 0.000347651 -0.000272459 -0.000054232
12 O : 0.000133103 0.000521089 0.000016117
13 C : -0.000402421 0.000366095 0.000078942
14 C : 0.000421414 0.000255704 -0.000021321
15 H : -0.000087903 -0.000060441 0.000002151
16 H : 0.000096808 0.000043152 -0.000034245
17 H : 0.000102030 0.000038977 0.000021240
18 H : 0.000066486 0.000072411 -0.000000918
19 H : -0.000087168 0.000098251 -0.000005164
20 H : -0.000092505 0.000090045 0.000055822
21 H : 0.000051107 -0.000215722 -0.000022381
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 ... 0.0016348447
RMS gradient ... 0.0002059711
MAX gradient ... 0.0005541121
------------------
CARTESIAN GRADIENT
------------------
1 N : 0.000059545 -0.000017223 0.000025035
2 C : 0.000014268 -0.000010671 -0.000102513
3 N : 0.000028225 -0.000034583 0.000034535
4 C : -0.000048647 0.000029884 -0.000019701
5 C : -0.000000510 -0.000047272 0.000022409
6 C : -0.000037547 0.000021968 -0.000000293
7 N : 0.000068030 0.000009148 -0.000068328
8 C : -0.000013283 0.000040466 0.000022671
9 N : 0.000049996 0.000018417 0.000015195
10 H : -0.000019757 0.000025779 -0.000011131
11 O : -0.000042988 -0.000023887 0.000036403
12 O : 0.000024014 -0.000012546 0.000003310
13 C : 0.000040011 0.000003495 0.000034488
14 C : -0.000087773 0.000041366 0.000029437
15 H : 0.000000061 -0.000017207 -0.000005009
16 H : -0.000023068 -0.000001542 -0.000018661
17 H : -0.000007487 -0.000006219 0.000018898
18 H : 0.000050629 0.000002129 -0.000022014
19 H : -0.000010547 -0.000029053 0.000011648
20 H : -0.000019889 0.000000290 -0.000002378
21 H : -0.000023282 0.000007259 -0.000004000
Difference to translation invariance:
: -0.0000000000 -0.0000000000 -0.0000000000
Difference to rotation invariance:
: -0.0000939407 0.0001015769 -0.0003410760
Norm of the Cartesian gradient ... 0.0002590352
RMS gradient ... 0.0000326354
MAX gradient ... 0.0001025132
-------
TIMINGS
-------
Total SCF gradient time .... 11.459 sec
Densities .... 0.001 sec ( 0.0%)
One electron gradient .... 0.403 sec ( 3.5%)
RI-J Coulomb gradient .... 2.260 sec ( 19.7%)
XC gradient .... 8.710 sec ( 76.0%)
Maximum memory used throughout the entire SCFGRAD-calculation: 35.6 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 .... 21
Number of internal coordinates .... 105
Current Energy .... -639.914875015 Eh
Current gradient norm .... 0.000259035 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 .... 0.999975822
Lowest eigenvalues of augmented Hessian:
-0.000000264 0.001290896 0.006080239 0.009525558 0.014470355
Length of the computed step .... 0.006953949
The final length of the internal step .... 0.006953949
Converting the step to Cartesian space:
Initial RMS(Int)= 0.0006786359
Transforming coordinates:
Iter 0: RMS(Cart)= 0.0012321676 RMS(Int)= 0.6128977743
done
Storing new coordinates .... done
The predicted energy change is .... -0.000000132
Previously predicted energy change .... -0.000001261
Actually observed energy change .... -0.000001331
Ratio of predicted to observed change .... 1.055065077
New trust radius .... 0.700000000
.--------------------.
----------------------|Geometry convergence|-------------------------
Item value Tolerance Converged
---------------------------------------------------------------------
Energy change -0.0000013308 0.0000050000 YES
RMS gradient 0.0000204187 0.0001000000 YES
MAX gradient 0.0000806336 0.0003000000 YES
RMS step 0.0006786359 0.0020000000 YES
MAX step 0.0030115388 0.0040000000 YES
-------------------------------------------------------------------------
........................................................
Max(Bonds) 0.0001 Max(Angles) 0.02
Max(Dihed) 0.17 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) 1.4151 0.000049 -0.0001 1.4150
2. B(N 2,C 1) 1.3948 -0.000012 -0.0000 1.3948
3. B(C 3,N 0) 1.4287 -0.000004 -0.0000 1.4287
4. B(C 4,C 3) 1.4411 -0.000026 0.0000 1.4412
5. B(C 5,C 4) 1.3943 -0.000029 0.0000 1.3943
6. B(C 5,N 2) 1.3729 -0.000010 0.0000 1.3729
7. B(N 6,C 4) 1.3874 -0.000038 0.0000 1.3875
8. B(C 7,N 6) 1.3669 -0.000011 0.0000 1.3669
9. B(N 8,C 7) 1.3362 -0.000001 -0.0000 1.3362
10. B(N 8,C 5) 1.3583 -0.000053 0.0000 1.3583
11. B(O 10,C 1) 1.2234 -0.000033 0.0000 1.2234
12. B(O 11,C 3) 1.2322 -0.000013 0.0000 1.2322
13. B(C 12,H 9) 1.1057 0.000021 -0.0000 1.1057
14. B(C 12,N 6) 1.4531 0.000002 0.0000 1.4531
15. B(C 13,N 0) 1.4598 -0.000035 0.0000 1.4598
16. B(H 14,C 7) 1.0983 0.000000 0.0000 1.0983
17. B(H 15,C 13) 1.1075 0.000003 0.0000 1.1075
18. B(H 16,C 13) 1.1074 0.000011 -0.0000 1.1074
19. B(H 17,C 13) 1.1037 -0.000010 0.0000 1.1037
20. B(H 18,C 12) 1.1053 -0.000033 0.0000 1.1054
21. B(H 19,C 12) 1.1085 -0.000007 0.0000 1.1085
22. B(H 20,N 2) 1.0213 -0.000010 0.0000 1.0213
23. A(C 1,N 0,C 3) 127.34 -0.000002 0.00 127.34
24. A(C 3,N 0,C 13) 117.63 -0.000052 0.01 117.63
25. A(C 1,N 0,C 13) 115.03 0.000054 -0.01 115.02
26. A(N 0,C 1,N 2) 115.56 -0.000007 -0.00 115.56
27. A(N 0,C 1,O 10) 122.08 0.000044 -0.01 122.08
28. A(N 2,C 1,O 10) 122.36 -0.000037 0.01 122.36
29. A(C 1,N 2,C 5) 122.04 -0.000012 0.00 122.04
30. A(C 5,N 2,H 20) 121.28 -0.000012 0.00 121.28
31. A(C 1,N 2,H 20) 116.68 0.000024 -0.00 116.68
32. A(C 4,C 3,O 11) 126.54 0.000030 -0.00 126.54
33. A(N 0,C 3,C 4) 111.07 -0.000011 0.00 111.07
34. A(N 0,C 3,O 11) 122.38 -0.000019 0.00 122.39
35. A(C 3,C 4,N 6) 131.34 -0.000022 0.00 131.34
36. A(C 3,C 4,C 5) 123.80 0.000014 -0.00 123.80
37. A(C 5,C 4,N 6) 104.85 0.000008 -0.00 104.84
38. A(N 2,C 5,C 4) 120.17 0.000017 -0.00 120.17
39. A(C 4,C 5,N 8) 112.13 0.000004 0.00 112.13
40. A(N 2,C 5,N 8) 127.70 -0.000021 0.00 127.70
41. A(C 7,N 6,C 12) 127.97 -0.000012 0.00 127.97
42. A(C 4,N 6,C 12) 126.19 0.000015 -0.00 126.19
43. A(C 4,N 6,C 7) 105.79 -0.000003 -0.00 105.79
44. A(N 6,C 7,N 8) 113.68 -0.000013 0.00 113.68
45. A(N 8,C 7,H 14) 124.94 -0.000016 0.00 124.94
46. A(N 6,C 7,H 14) 121.38 0.000029 -0.01 121.37
47. A(C 5,N 8,C 7) 103.55 0.000004 -0.00 103.55
48. A(N 6,C 12,H 18) 109.78 -0.000020 0.00 109.78
49. A(N 6,C 12,H 9) 108.99 0.000027 -0.00 108.98
50. A(H 18,C 12,H 19) 107.80 0.000013 -0.00 107.80
51. A(H 9,C 12,H 19) 109.38 -0.000022 0.00 109.39
52. A(N 6,C 12,H 19) 110.79 0.000016 -0.00 110.79
53. A(H 9,C 12,H 18) 110.09 -0.000014 0.00 110.10
54. A(H 16,C 13,H 17) 110.65 -0.000015 0.01 110.66
55. A(H 15,C 13,H 17) 110.55 -0.000031 -0.01 110.55
56. A(N 0,C 13,H 17) 107.23 0.000081 -0.02 107.22
57. A(H 15,C 13,H 16) 107.74 0.000027 -0.01 107.74
58. A(N 0,C 13,H 16) 110.31 -0.000023 -0.00 110.31
59. A(N 0,C 13,H 15) 110.37 -0.000042 0.02 110.39
60. D(O 10,C 1,N 0,C 3) 179.77 0.000014 -0.01 179.76
61. D(N 2,C 1,N 0,C 3) -0.18 -0.000015 0.02 -0.15
62. D(O 10,C 1,N 0,C 13) 0.19 0.000016 -0.02 0.17
63. D(N 2,C 1,N 0,C 13) -179.76 -0.000013 0.02 -179.74
64. D(H 20,N 2,C 1,N 0) 179.66 0.000008 0.00 179.67
65. D(H 20,N 2,C 1,O 10) -0.29 -0.000021 0.04 -0.24
66. D(C 5,N 2,C 1,O 10) 179.86 -0.000015 0.02 179.88
67. D(C 5,N 2,C 1,N 0) -0.19 0.000014 -0.02 -0.21
68. D(O 11,C 3,N 0,C 13) 0.46 -0.000000 0.00 0.47
69. D(O 11,C 3,N 0,C 1) -179.11 0.000002 -0.00 -179.11
70. D(C 4,C 3,N 0,C 1) 0.75 0.000008 -0.02 0.74
71. D(C 4,C 3,N 0,C 13) -179.67 0.000006 -0.01 -179.68
72. D(N 6,C 4,C 3,N 0) -179.48 0.000004 -0.02 -179.50
73. D(C 5,C 4,C 3,O 11) 178.81 0.000007 -0.01 178.80
74. D(C 5,C 4,C 3,N 0) -1.05 0.000001 0.01 -1.05
75. D(N 6,C 4,C 3,O 11) 0.37 0.000010 -0.03 0.34
76. D(N 8,C 5,C 4,N 6) -0.12 -0.000006 0.01 -0.10
77. D(N 2,C 5,C 4,N 6) 179.59 -0.000004 0.01 179.61
78. D(N 2,C 5,C 4,C 3) 0.81 -0.000001 -0.01 0.80
79. D(N 8,C 5,N 2,H 20) -0.30 0.000002 -0.01 -0.32
80. D(N 8,C 5,N 2,C 1) 179.54 -0.000004 0.01 179.55
81. D(N 8,C 5,C 4,C 3) -178.90 -0.000003 -0.00 -178.90
82. D(C 4,C 5,N 2,H 20) -179.96 -0.000001 -0.01 -179.97
83. D(C 4,C 5,N 2,C 1) -0.12 -0.000006 0.01 -0.10
84. D(C 12,N 6,C 4,C 5) 177.86 -0.000007 0.01 177.88
85. D(C 12,N 6,C 4,C 3) -3.48 -0.000010 0.03 -3.45
86. D(C 7,N 6,C 4,C 5) 0.22 0.000003 -0.01 0.21
87. D(C 7,N 6,C 4,C 3) 178.87 0.000001 0.01 178.88
88. D(H 14,C 7,N 6,C 4) 179.90 -0.000001 0.00 179.91
89. D(N 8,C 7,N 6,C 12) -177.86 0.000010 -0.02 -177.88
90. D(N 8,C 7,N 6,C 4) -0.27 0.000001 0.01 -0.26
91. D(H 14,C 7,N 6,C 12) 2.31 0.000008 -0.02 2.29
92. D(C 5,N 8,C 7,H 14) -179.99 -0.000002 0.01 -179.98
93. D(C 5,N 8,C 7,N 6) 0.19 -0.000004 0.00 0.19
94. D(C 7,N 8,C 5,C 4) -0.04 0.000006 -0.01 -0.05
95. D(C 7,N 8,C 5,N 2) -179.72 0.000004 -0.01 -179.73
96. D(H 19,C 12,N 6,C 4) -72.48 -0.000010 0.02 -72.46
97. D(H 18,C 12,N 6,C 7) -136.41 -0.000009 0.05 -136.36
98. D(H 18,C 12,N 6,C 4) 46.47 0.000003 0.02 46.49
99. D(H 9,C 12,N 6,C 7) -15.76 -0.000022 0.05 -15.71
100. D(H 9,C 12,N 6,C 4) 167.12 -0.000010 0.02 167.14
101. D(H 17,C 13,N 0,C 1) 179.89 -0.000016 0.16 180.05
102. D(H 16,C 13,N 0,C 3) 120.82 0.000004 0.17 120.99
103. D(H 16,C 13,N 0,C 1) -59.55 0.000002 0.17 -59.38
104. D(H 15,C 13,N 0,C 3) -120.23 -0.000002 0.17 -120.06
105. D(H 15,C 13,N 0,C 1) 59.40 -0.000004 0.17 59.57
----------------------------------------------------------------------------
Geometry step timings:
Preparation and reading OPT file: 0.000 s ( 0.820 %)
Internal coordinates : 0.000 s ( 1.006 %)
B/P matrices and projection : 0.001 s (32.469 %)
Hessian update/contruction : 0.000 s (10.770 %)
Making the step : 0.001 s (29.399 %)
Converting the step to Cartesian: 0.000 s ( 3.070 %)
Storing new data : 0.000 s ( 1.191 %)
Checking convergence : 0.000 s ( 1.667 %)
Final printing : 0.001 s (19.608 %)
Total time : 0.004 s
*******************************************************
*** FINAL ENERGY EVALUATION AT THE STATIONARY POINT ***
*** (AFTER 15 CYCLES) ***
*******************************************************
---------------------------------
CARTESIAN COORDINATES (ANGSTROEM)
---------------------------------
N 1.538990 0.667376 -0.119400
C 1.711847 -0.731498 -0.243810
N 0.542209 -1.489587 -0.190685
C 0.310643 1.377121 0.049491
C -0.808729 0.470830 0.100473
C -0.692575 -0.913073 -0.024079
N -2.169485 0.702061 0.241681
C -2.762371 -0.528753 0.198159
N -1.898613 -1.535162 0.035083
H -3.892971 1.887964 0.292015
O 2.815294 -1.239313 -0.389898
O 0.264285 2.605599 0.132768
C -2.803488 1.993055 0.448835
C 2.769896 1.449709 -0.182485
H -3.850994 -0.642611 0.289064
H 3.284288 1.282443 -1.148930
H 3.462121 1.142963 0.625625
H 2.488362 2.511199 -0.072104
H -2.387319 2.732216 -0.259876
H -2.613699 2.364268 1.475943
H 0.646834 -2.501191 -0.284080
----------------------------
CARTESIAN COORDINATES (A.U.)
----------------------------
NO LB ZA FRAG MASS X Y Z
0 N 7.0000 0 14.007 2.908270 1.261157 -0.225633
1 C 6.0000 0 12.011 3.234923 -1.382331 -0.460734
2 N 7.0000 0 14.007 1.024627 -2.814912 -0.360343
3 C 6.0000 0 12.011 0.587030 2.602382 0.093524
4 C 6.0000 0 12.011 -1.528276 0.889741 0.189866
5 C 6.0000 0 12.011 -1.308777 -1.725458 -0.045503
6 N 7.0000 0 14.007 -4.099732 1.326703 0.456710
7 C 6.0000 0 12.011 -5.220124 -0.999197 0.374466
8 N 7.0000 0 14.007 -3.587858 -2.901035 0.066298
9 H 1.0000 0 1.008 -7.356649 3.567734 0.551829
10 O 8.0000 0 15.999 5.320135 -2.341963 -0.736801
11 O 8.0000 0 15.999 0.499427 4.923869 0.250896
12 C 6.0000 0 12.011 -5.297824 3.766329 0.848175
13 C 6.0000 0 12.011 5.234345 2.739552 -0.344847
14 H 1.0000 0 1.008 -7.277324 -1.214358 0.546252
15 H 1.0000 0 1.008 6.206405 2.423466 -2.171163
16 H 1.0000 0 1.008 6.542460 2.159887 1.182260
17 H 1.0000 0 1.008 4.702322 4.745479 -0.136257
18 H 1.0000 0 1.008 -4.511379 5.163139 -0.491094
19 H 1.0000 0 1.008 -4.939176 4.467819 2.789129
20 H 1.0000 0 1.008 1.222338 -4.726567 -0.536833
--------------------------------
INTERNAL COORDINATES (ANGSTROEM)
--------------------------------
N 0 0 0 0.000000000000 0.00000000 0.00000000
C 1 0 0 1.414992898655 0.00000000 0.00000000
N 2 1 0 1.394838747228 115.56391885 0.00000000
C 1 2 3 1.428670663845 127.34076775 359.84620150
C 4 1 2 1.441164648319 111.07423980 0.73614948
C 3 2 1 1.372886712359 122.04521271 359.78947685
N 5 4 1 1.387466653942 131.34236838 180.49734818
C 7 5 4 1.366861226154 105.78910276 178.87867684
N 8 7 5 1.336237569496 113.68463164 359.73844975
H 7 5 4 2.092678505241 154.77144586 11.67444056
O 2 1 3 1.223442955586 122.07443307 179.91104444
O 4 1 2 1.232169993105 122.38706490 180.88570403
C 10 7 5 1.105717034726 41.04311415 335.07221620
C 1 2 3 1.459847199221 115.02369076 180.25730515
H 8 7 5 1.098329661498 121.37486094 179.90820596
H 14 1 2 1.107516567795 110.38890381 59.57422313
H 14 1 2 1.107388812211 110.30920527 300.62163014
H 14 1 2 1.103724413628 107.21744000 180.05125389
H 13 10 7 1.105361805539 110.09610367 120.45923130
H 13 10 7 1.108499373954 109.38651060 238.74132976
H 3 2 1 1.021279598486 116.67694529 179.66530145
---------------------------
INTERNAL COORDINATES (A.U.)
---------------------------
N 0 0 0 0.000000000000 0.00000000 0.00000000
C 1 0 0 2.673949059901 0.00000000 0.00000000
N 2 1 0 2.635863233244 115.56391885 0.00000000
C 1 2 3 2.699796290235 127.34076775 359.84620150
C 4 1 2 2.723406499211 111.07423980 0.73614948
C 3 2 1 2.594379899258 122.04521271 359.78947685
N 5 4 1 2.621931995899 131.34236838 180.49734818
C 7 5 4 2.582993380507 105.78910276 178.87867684
N 8 7 5 2.525123056204 113.68463164 359.73844975
H 7 5 4 3.954589261249 154.77144586 11.67444056
O 2 1 3 2.311972126533 122.07443307 179.91104444
O 4 1 2 2.328463837404 122.38706490 180.88570403
C 10 7 5 2.089502377244 41.04311415 335.07221620
C 1 2 3 2.758711403899 115.02369076 180.25730515
H 8 7 5 2.075542264993 121.37486094 179.90820596
H 14 1 2 2.092903001912 110.38890381 59.57422313
H 14 1 2 2.092661578847 110.30920527 300.62163014
H 14 1 2 2.085736869080 107.21744000 180.05125389
H 13 10 7 2.088831091366 110.09610367 120.45923130
H 13 10 7 2.094760236396 109.38651060 238.74132976
H 3 2 1 1.929938747299 116.67694529 179.66530145
---------------------
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 H : 4s1p contracted to 2s1p pattern {31/1}
Group 4 Type O : 7s4p1d contracted to 3s2p1d pattern {511/31/1}
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 9H basis set group => 3
Atom 10O basis set group => 4
Atom 11O basis set group => 4
Atom 12C basis set group => 2
Atom 13C basis set group => 2
Atom 14H basis set group => 3
Atom 15H basis set group => 3
Atom 16H basis set group => 3
Atom 17H basis set group => 3
Atom 18H basis set group => 3
Atom 19H basis set group => 3
Atom 20H basis set group => 3
---------------------------------
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 H : 5s2p1d contracted to 3s1p1d pattern {311/2/1}
Group 4 Type O : 12s5p4d2f1g contracted to 6s4p3d1f1g pattern {711111/2111/211/2/1}
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 9H basis set group => 3
Atom 10O basis set group => 4
Atom 11O basis set group => 4
Atom 12C basis set group => 2
Atom 13C basis set group => 2
Atom 14H basis set group => 3
Atom 15H basis set group => 3
Atom 16H basis set group => 3
Atom 17H basis set group => 3
Atom 18H basis set group => 3
Atom 19H basis set group => 3
Atom 20H basis set group => 3
------------------------------------------------------------------------------
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 ... 21
Number of basis functions ... 222
Number of shells ... 102
Maximum angular momentum ... 2
Integral batch strategy ... SHARK/LIBINT Hybrid
RI-J (if used) integral strategy ... SPLIT-RIJ (Revised 2003 algorithm where possible)
Printlevel ... 1
Contraction scheme used ... SEGMENTED contraction
Prescreening option ... SCHWARTZ
Thresh ... 2.500e-11
Tcut ... 2.500e-12
Tpresel ... 2.500e-12
Coulomb Range Separation ... NOT USED
Exchange Range Separation ... NOT USED
Multipole approximations ... NOT USED
Finite Nucleus Model ... NOT USED
CABS basis ... NOT available
Auxiliary Coulomb fitting basis ... AVAILABLE
# of basis functions in Aux-J ... 725
# of shells in Aux-J ... 235
Maximum angular momentum in Aux-J ... 4
Auxiliary J/K fitting basis ... NOT available
Auxiliary Correlation fitting basis ... NOT available
Auxiliary 'external' fitting basis ... NOT available
Checking pre-screening integrals ... done ( 0.0 sec) Dimension = 102
=> SHARK Basis and OBASIS are compatible. Storing Pre-screening
Shell pair information
Shell pair cut-off parameter TPreSel ... 2.5e-12
Total number of shell pairs ... 5253
Shell pairs after pre-screening ... 4572
Total number of primitive shell pairs ... 19499
Primitive shell pairs kept ... 11757
la=0 lb=0: 1338 shell pairs
la=1 lb=0: 1646 shell pairs
la=1 lb=1: 530 shell pairs
la=2 lb=0: 595 shell pairs
la=2 lb=1: 384 shell pairs
la=2 lb=2: 79 shell pairs
Checking whether 4 symmetric matrices of dimension 222 fit in memory
:Max Core in MB = 4096.00
MB in use = 9.62
MB left = 4086.38
MB needed = 0.76
Data fit in memory = YES
Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.0 sec)
Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 806.396239203064 Eh
Diagonalization of the overlap matrix:
Smallest eigenvalue ... 6.305e-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 ... 103844
Total number of batches ... 1635
Average number of points per batch ... 63
Average number of grid points per atom ... 4945
Grids setup in 1.0 sec
Initializing property integral containers ... done ( 0.0 sec)
SHARK setup successfully completed in 1.2 seconds
Maximum memory used throughout the entire STARTUP-calculation: 44.1 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 .... 725
General Settings:
Integral files IntName .... orca
Hartree-Fock type HFTyp .... RHF
Total Charge Charge .... 0
Multiplicity Mult .... 1
Number of Electrons NEL .... 94
Basis Dimension Dim .... 222
Nuclear Repulsion ENuc .... 806.3962392031 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: 15.9 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 -639.8894872849054991 0.00e+00 1.49e-05 6.78e-04 4.07e-05 1.7
*** Restarting incremental Fock matrix formation ***
2 -639.8894888540980901 -1.57e-06 6.51e-06 1.98e-04 4.05e-05 1.7
3 -639.8894889701100510 -1.16e-07 2.08e-06 6.84e-05 1.08e-05 1.2
4 -639.8894889527912255 1.73e-08 1.63e-06 5.88e-05 3.08e-05 1.2
5 -639.8894889717082606 -1.89e-08 8.93e-07 2.74e-05 4.21e-06 1.2
6 -639.8894889680743745 3.63e-09 6.33e-07 1.89e-05 1.16e-05 1.2
**** Energy Check signals convergence ****
*****************************************************
* SUCCESS *
* SCF CONVERGED AFTER 6 CYCLES *
*****************************************************
**** ENERGY FILE WAS UPDATED (orca.en.tmp) ****
----------------
TOTAL SCF ENERGY
----------------
Total Energy : -639.88948897023829 Eh -17412.27822 eV
Components:
Nuclear Repulsion : 806.39623920306394 Eh 21943.15724 eV
Electronic Energy : -1446.28572817330223 Eh -39355.43546 eV
One Electron Energy: -2470.76749369699564 Eh -67233.00156 eV
Two Electron Energy: 1024.48176552369341 Eh 27877.56611 eV
Virial components:
Potential Energy : -1273.72903891428405 Eh -34659.92923 eV
Kinetic Energy : 633.83954994404564 Eh 17247.65101 eV
Virial Ratio : 2.00954490616234
DFT components:
N(Alpha) : 47.000061885979 electrons
N(Beta) : 47.000061885979 electrons
N(Total) : 94.000123771958 electrons
E(X) : -81.786404465485 Eh
E(C) : -3.209199407321 Eh
E(XC) : -84.995603872806 Eh
---------------
SCF CONVERGENCE
---------------
Last Energy change ... -3.6339e-09 Tolerance : 1.0000e-08
Last MAX-Density change ... 1.8896e-05 Tolerance : 1.0000e-07
Last RMS-Density change ... 6.3266e-07 Tolerance : 5.0000e-09
Last DIIS Error ... 6.5343e-04 Tolerance : 5.0000e-07
Last Orbital Gradient ... 1.1636e-05 Tolerance : 1.0000e-05
Last Orbital Rotation ... 1.7578e-05 Tolerance : 1.0000e-05
----------------
ORBITAL ENERGIES
----------------
NO OCC E(Eh) E(eV)
0 2.0000 -18.738094 -509.8895
1 2.0000 -18.731665 -509.7145
2 2.0000 -14.083230 -383.2242
3 2.0000 -14.056099 -382.4859
4 2.0000 -14.052020 -382.3749
5 2.0000 -13.999831 -380.9548
6 2.0000 -10.028371 -272.8858
7 2.0000 -10.008249 -272.3383
8 2.0000 -9.975404 -271.4445
9 2.0000 -9.974137 -271.4101
10 2.0000 -9.960496 -271.0389
11 2.0000 -9.939827 -270.4764
12 2.0000 -9.927071 -270.1293
13 2.0000 -0.972529 -26.4639
14 2.0000 -0.952824 -25.9277
15 2.0000 -0.938475 -25.5372
16 2.0000 -0.877131 -23.8679
17 2.0000 -0.843642 -22.9567
18 2.0000 -0.819732 -22.3060
19 2.0000 -0.712044 -19.3757
20 2.0000 -0.665499 -18.1092
21 2.0000 -0.649706 -17.6794
22 2.0000 -0.600722 -16.3465
23 2.0000 -0.583271 -15.8716
24 2.0000 -0.560707 -15.2576
25 2.0000 -0.526797 -14.3349
26 2.0000 -0.495272 -13.4770
27 2.0000 -0.475908 -12.9501
28 2.0000 -0.453024 -12.3274
29 2.0000 -0.429185 -11.6787
30 2.0000 -0.426835 -11.6148
31 2.0000 -0.411815 -11.2061
32 2.0000 -0.404775 -11.0145
33 2.0000 -0.385606 -10.4929
34 2.0000 -0.380591 -10.3564
35 2.0000 -0.373121 -10.1531
36 2.0000 -0.370719 -10.0878
37 2.0000 -0.363064 -9.8795
38 2.0000 -0.346132 -9.4187
39 2.0000 -0.341755 -9.2996
40 2.0000 -0.295880 -8.0513
41 2.0000 -0.257764 -7.0141
42 2.0000 -0.254097 -6.9143
43 2.0000 -0.241755 -6.5785
44 2.0000 -0.233644 -6.3578
45 2.0000 -0.216871 -5.9014
46 2.0000 -0.200393 -5.4530
47 0.0000 -0.066538 -1.8106
48 0.0000 -0.016329 -0.4443
49 0.0000 -0.006252 -0.1701
50 0.0000 0.031689 0.8623
51 0.0000 0.042463 1.1555
52 0.0000 0.053215 1.4481
53 0.0000 0.067217 1.8291
54 0.0000 0.077684 2.1139
55 0.0000 0.085148 2.3170
56 0.0000 0.094812 2.5800
57 0.0000 0.108607 2.9553
*Only the first 10 virtual orbitals were printed.
********************************
* MULLIKEN POPULATION ANALYSIS *
********************************
-----------------------
MULLIKEN ATOMIC CHARGES
-----------------------
0 N : -0.334645
1 C : 0.174335
2 N : -0.072148
3 C : 0.179100
4 C : -0.053071
5 C : 0.028551
6 N : -0.198878
7 C : 0.120956
8 N : -0.130430
9 H : 0.046339
10 O : -0.210658
11 O : -0.199593
12 C : 0.081664
13 C : 0.092022
14 H : 0.030236
15 H : 0.050474
16 H : 0.050539
17 H : 0.058912
18 H : 0.074960
19 H : 0.065977
20 H : 0.145360
Sum of atomic charges: -0.0000000
--------------------------------
MULLIKEN REDUCED ORBITAL CHARGES
--------------------------------
0 N s : 3.482508 s : 3.482508
pz : 1.570390 p : 3.828541
px : 1.161507
py : 1.096643
dz2 : 0.002419 d : 0.023596
dxz : 0.003900
dyz : 0.003287
dx2y2 : 0.007962
dxy : 0.006028
1 C s : 2.987812 s : 2.987812
pz : 0.920999 p : 2.711181
px : 0.867488
py : 0.922694
dz2 : 0.007542 d : 0.126671
dxz : 0.024888
dyz : 0.015151
dx2y2 : 0.041184
dxy : 0.037907
2 N s : 3.351337 s : 3.351337
pz : 1.593111 p : 3.702022
px : 1.051593
py : 1.057318
dz2 : 0.002145 d : 0.018789
dxz : 0.004489
dyz : 0.001281
dx2y2 : 0.005604
dxy : 0.005270
3 C s : 2.980724 s : 2.980724
pz : 0.902993 p : 2.731486
px : 0.950377
py : 0.878116
dz2 : 0.006140 d : 0.108689
dxz : 0.009222
dyz : 0.024767
dx2y2 : 0.021549
dxy : 0.047011
4 C s : 3.099065 s : 3.099065
pz : 1.161730 p : 2.905397
px : 0.852083
py : 0.891584
dz2 : 0.004722 d : 0.048609
dxz : 0.010081
dyz : 0.005742
dx2y2 : 0.016287
dxy : 0.011777
5 C s : 3.024574 s : 3.024574
pz : 1.017216 p : 2.869243
px : 0.837700
py : 1.014328
dz2 : 0.005616 d : 0.077632
dxz : 0.017112
dyz : 0.009753
dx2y2 : 0.024476
dxy : 0.020675
6 N s : 3.417904 s : 3.417904
pz : 1.485747 p : 3.749857
px : 1.148641
py : 1.115468
dz2 : 0.002518 d : 0.031118
dxz : 0.006071
dyz : 0.005379
dx2y2 : 0.008987
dxy : 0.008163
7 C s : 3.109012 s : 3.109012
pz : 1.016714 p : 2.703061
px : 0.873031
py : 0.813316
dz2 : 0.004771 d : 0.066972
dxz : 0.005480
dyz : 0.014233
dx2y2 : 0.024837
dxy : 0.017651
8 N s : 3.526516 s : 3.526516
pz : 1.204887 p : 3.574681
px : 0.976289
py : 1.393505
dz2 : 0.003305 d : 0.029234
dxz : 0.004106
dyz : 0.005587
dx2y2 : 0.005710
dxy : 0.010525
9 H s : 0.931391 s : 0.931391
pz : 0.005539 p : 0.022270
px : 0.013439
py : 0.003292
10 O s : 3.741734 s : 3.741734
pz : 1.446079 p : 4.451559
px : 1.366639
py : 1.638841
dz2 : 0.002040 d : 0.017365
dxz : 0.004528
dyz : 0.001020
dx2y2 : 0.004688
dxy : 0.005089
11 O s : 3.730778 s : 3.730778
pz : 1.434343 p : 4.452159
px : 1.713361
py : 1.304456
dz2 : 0.001908 d : 0.016655
dxz : 0.000053
dyz : 0.005151
dx2y2 : 0.005780
dxy : 0.003762
12 C s : 3.008574 s : 3.008574
pz : 1.058048 p : 2.875033
px : 0.974420
py : 0.842565
dz2 : 0.007005 d : 0.034729
dxz : 0.002483
dyz : 0.009374
dx2y2 : 0.008433
dxy : 0.007433
13 C s : 3.004012 s : 3.004012
pz : 1.045477 p : 2.869408
px : 0.844569
py : 0.979362
dz2 : 0.006144 d : 0.034558
dxz : 0.010046
dyz : 0.002555
dx2y2 : 0.006585
dxy : 0.009228
14 H s : 0.947988 s : 0.947988
pz : 0.005277 p : 0.021776
px : 0.014555
py : 0.001943
15 H s : 0.927156 s : 0.927156
pz : 0.011815 p : 0.022369
px : 0.005622
py : 0.004933
16 H s : 0.927095 s : 0.927095
pz : 0.009828 p : 0.022366
px : 0.007209
py : 0.005328
17 H s : 0.917224 s : 0.917224
pz : 0.005215 p : 0.023865
px : 0.005164
py : 0.013486
18 H s : 0.902185 s : 0.902185
pz : 0.008740 p : 0.022855
px : 0.006366
py : 0.007749
19 H s : 0.911732 s : 0.911732
pz : 0.012880 p : 0.022292
px : 0.004991
py : 0.004421
20 H s : 0.811917 s : 0.811917
pz : 0.011137 p : 0.042723
px : 0.006249
py : 0.025336
*******************************
* LOEWDIN POPULATION ANALYSIS *
*******************************
----------------------
LOEWDIN ATOMIC CHARGES
----------------------
0 N : -0.035499
1 C : 0.062810
2 N : 0.037266
3 C : 0.042580
4 C : -0.101910
5 C : 0.002668
6 N : 0.069384
7 C : 0.030075
8 N : -0.127109
9 H : 0.037505
10 O : -0.196166
11 O : -0.193936
12 C : 0.025998
13 C : 0.018856
14 H : 0.026841
15 H : 0.035314
16 H : 0.035335
17 H : 0.034993
18 H : 0.046496
19 H : 0.042985
20 H : 0.105515
-------------------------------
LOEWDIN REDUCED ORBITAL CHARGES
-------------------------------
0 N s : 3.108722 s : 3.108722
pz : 1.513545 p : 3.867406
px : 1.183008
py : 1.170853
dz2 : 0.005656 d : 0.059371
dxz : 0.006658
dyz : 0.006418
dx2y2 : 0.021708
dxy : 0.018932
1 C s : 2.811907 s : 2.811907
pz : 0.917755 p : 2.836101
px : 0.977215
py : 0.941131
dz2 : 0.016785 d : 0.289181
dxz : 0.048544
dyz : 0.030755
dx2y2 : 0.100639
dxy : 0.092458
2 N s : 3.049766 s : 3.049766
pz : 1.535965 p : 3.859557
px : 1.160306
py : 1.163286
dz2 : 0.004838 d : 0.053411
dxz : 0.009029
dyz : 0.002425
dx2y2 : 0.019277
dxy : 0.017842
3 C s : 2.833877 s : 2.833877
pz : 0.897126 p : 2.866738
px : 0.962950
py : 1.006662
dz2 : 0.014924 d : 0.256805
dxz : 0.019045
dyz : 0.048513
dx2y2 : 0.056586
dxy : 0.117737
4 C s : 2.843656 s : 2.843656
pz : 1.140634 p : 3.128574
px : 0.945269
py : 1.042671
dz2 : 0.011468 d : 0.129680
dxz : 0.020762
dyz : 0.012120
dx2y2 : 0.051271
dxy : 0.034059
5 C s : 2.821963 s : 2.821963
pz : 1.002494 p : 2.990827
px : 0.951333
py : 1.037000
dz2 : 0.012688 d : 0.184543
dxz : 0.033094
dyz : 0.020896
dx2y2 : 0.064384
dxy : 0.053481
6 N s : 3.064594 s : 3.064594
pz : 1.430187 p : 3.792306
px : 1.184636
py : 1.177484
dz2 : 0.004951 d : 0.073716
dxz : 0.012187
dyz : 0.009284
dx2y2 : 0.024849
dxy : 0.022445
7 C s : 2.861789 s : 2.861789
pz : 1.011468 p : 2.952716
px : 1.014654
py : 0.926594
dz2 : 0.010535 d : 0.155420
dxz : 0.008341
dyz : 0.029642
dx2y2 : 0.059072
dxy : 0.047829
8 N s : 3.249368 s : 3.249368
pz : 1.206947 p : 3.817239
px : 1.119853
py : 1.490438
dz2 : 0.006752 d : 0.060503
dxz : 0.009032
dyz : 0.006680
dx2y2 : 0.011857
dxy : 0.026182
9 H s : 0.898414 s : 0.898414
pz : 0.013436 p : 0.064080
px : 0.040962
py : 0.009682
10 O s : 3.555153 s : 3.555153
pz : 1.450147 p : 4.610501
px : 1.483267
py : 1.677087
dz2 : 0.004292 d : 0.030512
dxz : 0.006290
dyz : 0.001387
dx2y2 : 0.008592
dxy : 0.009951
11 O s : 3.557619 s : 3.557619
pz : 1.440352 p : 4.606893
px : 1.732919
py : 1.433622
dz2 : 0.004147 d : 0.029424
dxz : 0.000066
dyz : 0.006847
dx2y2 : 0.012503
dxy : 0.005860
12 C s : 2.843196 s : 2.843196
pz : 1.092221 p : 3.041485
px : 1.037053
py : 0.912211
dz2 : 0.018698 d : 0.089321
dxz : 0.005376
dyz : 0.024452
dx2y2 : 0.022628
dxy : 0.018167
13 C s : 2.843712 s : 2.843712
pz : 1.088335 p : 3.048146
px : 0.924167
py : 1.035644
dz2 : 0.016146 d : 0.089286
dxz : 0.027679
dyz : 0.005149
dx2y2 : 0.016980
dxy : 0.023333
14 H s : 0.904321 s : 0.904321
pz : 0.015999 p : 0.068838
px : 0.044804
py : 0.008035
15 H s : 0.899820 s : 0.899820
pz : 0.035170 p : 0.064866
px : 0.016667
py : 0.013029
16 H s : 0.899756 s : 0.899756
pz : 0.028125 p : 0.064909
px : 0.022126
py : 0.014658
17 H s : 0.893414 s : 0.893414
pz : 0.013047 p : 0.071593
px : 0.015798
py : 0.042749
18 H s : 0.887009 s : 0.887009
pz : 0.025191 p : 0.066495
px : 0.016724
py : 0.024580
19 H s : 0.892748 s : 0.892748
pz : 0.038670 p : 0.064268
px : 0.012125
py : 0.013472
20 H s : 0.774117 s : 0.774117
pz : 0.035221 p : 0.120368
px : 0.015570
py : 0.069577
*****************************
* 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 7.3346 7.0000 -0.3346 3.1929 3.1929 -0.0000
1 C 5.8257 6.0000 0.1743 4.3214 4.3214 0.0000
2 N 7.0721 7.0000 -0.0721 3.2758 3.2758 0.0000
3 C 5.8209 6.0000 0.1791 4.1926 4.1926 -0.0000
4 C 6.0531 6.0000 -0.0531 3.7144 3.7144 -0.0000
5 C 5.9714 6.0000 0.0286 4.1093 4.1093 -0.0000
6 N 7.1989 7.0000 -0.1989 3.5293 3.5293 -0.0000
7 C 5.8790 6.0000 0.1210 3.9565 3.9565 -0.0000
8 N 7.1304 7.0000 -0.1304 3.1395 3.1395 0.0000
9 H 0.9537 1.0000 0.0463 0.9933 0.9933 0.0000
10 O 8.2107 8.0000 -0.2107 2.3169 2.3169 -0.0000
11 O 8.1996 8.0000 -0.1996 2.3577 2.3577 -0.0000
12 C 5.9183 6.0000 0.0817 3.9017 3.9017 0.0000
13 C 5.9080 6.0000 0.0920 3.9106 3.9106 -0.0000
14 H 0.9698 1.0000 0.0302 1.0009 1.0009 0.0000
15 H 0.9495 1.0000 0.0505 0.9974 0.9974 -0.0000
16 H 0.9495 1.0000 0.0505 0.9976 0.9976 -0.0000
17 H 0.9411 1.0000 0.0589 1.0333 1.0333 -0.0000
18 H 0.9250 1.0000 0.0750 1.0109 1.0109 -0.0000
19 H 0.9340 1.0000 0.0660 0.9900 0.9900 -0.0000
20 H 0.8546 1.0000 0.1454 1.0132 1.0132 0.0000
Mayer bond orders larger than 0.100000
B( 0-N , 1-C ) : 1.0322 B( 0-N , 3-C ) : 1.0061 B( 0-N , 13-C ) : 0.9631
B( 1-C , 2-N ) : 1.0907 B( 1-C , 10-O ) : 2.0693 B( 2-N , 5-C ) : 1.1383
B( 2-N , 20-H ) : 0.8988 B( 3-C , 4-C ) : 1.0362 B( 3-C , 11-O ) : 2.0645
B( 4-C , 5-C ) : 1.3163 B( 4-C , 6-N ) : 1.1540 B( 5-C , 8-N ) : 1.4572
B( 6-N , 7-C ) : 1.2587 B( 6-N , 12-C ) : 0.9676 B( 7-C , 8-N ) : 1.5227
B( 7-C , 14-H ) : 0.9664 B( 9-H , 12-C ) : 0.9622 B( 12-C , 18-H ) : 0.9588
B( 12-C , 19-H ) : 0.9641 B( 13-C , 15-H ) : 0.9666 B( 13-C , 16-H ) : 0.9663
B( 13-C , 17-H ) : 0.9411
-------
TIMINGS
-------
Total SCF time: 0 days 0 hours 0 min 9 sec
Total time .... 9.587 sec
Sum of individual times .... 8.324 sec ( 86.8%)
SCF preparation .... 0.066 sec ( 0.7%)
Fock matrix formation .... 8.151 sec ( 85.0%)
Startup .... 0.001 sec ( 0.0% of F)
Split-RI-J .... 3.446 sec ( 42.3% of F)
XC integration .... 5.804 sec ( 71.2% of F)
XC Preparation .... 0.000 sec ( 0.0% of XC)
Basis function eval. .... 2.234 sec ( 38.5% of XC)
Density eval. .... 1.462 sec ( 25.2% of XC)
XC-Functional eval. .... 0.336 sec ( 5.8% of XC)
XC-Potential eval. .... 1.547 sec ( 26.7% of XC)
Diagonalization .... 0.000 sec ( 0.0%)
Density matrix formation .... 0.005 sec ( 0.1%)
Total Energy calculation .... 0.001 sec ( 0.0%)
Population analysis .... 0.036 sec ( 0.4%)
Orbital Transformation .... 0.010 sec ( 0.1%)
Orbital Orthonormalization .... 0.000 sec ( 0.0%)
DIIS solution .... 0.011 sec ( 0.1%)
SOSCF solution .... 0.044 sec ( 0.5%)
Finished LeanSCF after 9.6 sec
Maximum memory used throughout the entire LEANSCF-calculation: 25.1 MB
-------------------------------------------------------------------------------
DFT DISPERSION CORRECTION
DFTD4 V3.4.0
-------------------------------------------------------------------------------
The PBE functional is recognized
Active option DFTDOPT ... 5
------------------------- ----------------
Dispersion correction -0.025386205
------------------------- ----------------
------------------------- --------------------
FINAL SINGLE POINT ENERGY -639.914875175337
------------------------- --------------------
*** OPTIMIZATION RUN DONE ***
------------------------------------------------------------------------------
ORCA PROPERTY CALCULATIONS
------------------------------------------------------------------------------
GBWName ... orca.gbw
Number of atoms ... 21
Number of basis functions ... 222
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 ... -0.091975 0.471613 0.005321
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 : -639.8894889702382898 Eh
Basis : AO
X Y Z
Electronic contribution: 0.864037210 -6.008352792 -0.644188970
Nuclear contribution : -2.283942863 6.359719327 0.835662149
-----------------------------------------
Total Dipole Moment : -1.419905653 0.351366536 0.191473179
-----------------------------------------
Magnitude (a.u.) : 1.475212691
Magnitude (Debye) : 3.749692667
--------------------
Rotational spectrum
--------------------
Rotational constants in cm-1: 0.047920 0.024213 0.016186
Rotational constants in MHz : 1436.613151 725.902149 485.257213
Dipole components along the rotational axes:
x,y,z [a.u.] : 1.461226 0.201436 0.022240
x,y,z [Debye]: 3.714141 0.512008 0.056531
Dipole moment calculation done in 0.0 sec
Maximum memory used throughout the entire PROP-calculation: 14.5 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 ... 492.082 sec (= 8.201 min)
Startup calculation ... 21.724 sec (= 0.362 min) 4.4 %
SCF iterations ... 287.621 sec (= 4.794 min) 58.4 %
Property calculations ... 0.086 sec (= 0.001 min) 0.0 %
SCF Gradient evaluation ... 182.393 sec (= 3.040 min) 37.1 %
Geometry relaxation ... 0.258 sec (= 0.004 min) 0.1 %
****ORCA TERMINATED NORMALLY****
TOTAL RUN TIME: 0 days 0 hours 8 minutes 13 seconds 832 msec
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