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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 11:36:37 2026
* Host name: kseng-Akoya-P5320-E-MD8875-2431
* Process ID: 27058
* Working dir.: /home/kseng/Masterthesis/nmr-project/Kaffeegleiche/theophyilline
***********************************
***************************************
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(C 9,N 2) 1.4768 0.406793
12. B(O 10,C 1) 1.2235 1.031616
13. B(O 11,C 3) 1.2221 1.036862
14. B(C 13,H 12) 1.0985 0.349069
15. B(C 13,N 0) 1.4826 0.398263
16. B(H 14,C 7) 1.0944 0.354323
17. B(H 15,C 9) 1.0986 0.348919
18. B(H 16,C 9) 1.0979 0.349765
19. B(H 17,C 9) 1.0993 0.347999
20. B(H 18,C 13) 1.0988 0.348652
21. B(H 19,C 13) 1.0987 0.348763
22. B(H 20,N 6) 1.1511 0.257709
23. A(C 1,N 0,C 13) 117.5597 0.375454
24. A(C 1,N 0,C 3) 121.8642 0.385312
25. A(C 3,N 0,C 13) 119.0795 0.376347
26. A(N 2,C 1,O 10) 119.6768 0.445176
27. A(N 0,C 1,N 2) 120.0932 0.385109
28. A(N 0,C 1,O 10) 120.0642 0.444312
29. A(C 1,N 2,C 9) 119.2941 0.377530
30. A(C 5,N 2,C 9) 119.4465 0.384585
31. A(C 1,N 2,C 5) 115.4596 0.393086
32. A(N 0,C 3,C 4) 113.8560 0.393502
33. A(C 4,C 3,O 11) 126.1818 0.454552
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 4,N 6,H 20) 124.0081 0.319177
42. A(C 4,N 6,C 7) 108.1341 0.407790
43. A(C 7,N 6,H 20) 127.8574 0.323691
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(H 16,C 9,H 17) 108.6322 0.287968
49. A(H 15,C 9,H 17) 108.3496 0.287859
50. A(N 2,C 9,H 17) 112.1626 0.325092
51. A(H 15,C 9,H 16) 108.4702 0.288087
52. A(N 2,C 9,H 16) 109.7403 0.325363
53. A(N 2,C 9,H 15) 109.4054 0.325233
54. A(N 0,C 13,H 18) 110.2699 0.324062
55. A(N 0,C 13,H 12) 110.1960 0.324126
56. A(H 18,C 13,H 19) 108.5054 0.287923
57. A(H 12,C 13,H 19) 108.6108 0.287977
58. A(N 0,C 13,H 19) 111.1524 0.324079
59. A(H 12,C 13,H 18) 108.0237 0.287963
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(C 9,N 2,C 1,N 0) -172.5657 0.016749
65. D(C 9,N 2,C 1,O 10) 12.1112 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,C 9) -18.4552 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,C 9) 165.0503 0.020844
83. D(C 4,C 5,N 2,C 1) 12.0390 0.020844
84. D(H 20,N 6,C 4,C 5) -179.4123 0.021195
85. D(H 20,N 6,C 4,C 3) 0.6713 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,H 20) 179.4580 0.025377
90. D(N 8,C 7,N 6,C 4) -0.3184 0.025377
91. D(H 14,C 7,N 6,H 20) -0.2589 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 17,C 9,N 2,C 1) 69.6344 0.014120
97. D(H 16,C 9,N 2,C 5) 38.5004 0.014120
98. D(H 16,C 9,N 2,C 1) -169.5226 0.014120
99. D(H 15,C 9,N 2,C 5) 157.3997 0.014120
100. D(H 15,C 9,N 2,C 1) -50.6232 0.014120
101. D(H 19,C 13,N 0,C 1) -80.4890 0.013545
102. D(H 18,C 13,N 0,C 3) -153.7990 0.013545
103. D(H 18,C 13,N 0,C 1) 39.8878 0.013545
104. D(H 12,C 13,N 0,C 3) -34.6359 0.013545
105. D(H 12,C 13,N 0,C 1) 159.0509 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
C 0.656800 -3.027400 -0.167500
O 2.813600 -1.255800 -0.169300
O 0.284900 2.574400 0.159100
H 2.643100 2.513000 -0.579300
C 2.830100 1.500400 -0.196800
H -3.927100 -0.678700 0.376200
H 1.482300 -3.404600 -0.786500
H -0.270800 -3.520400 -0.486800
H 0.856700 -3.299000 0.878800
H 3.595900 1.033300 -0.831400
H 3.224900 1.579100 0.825500
H -2.642251 1.746520 0.426152
----------------------------
CARTESIAN COORDINATES (A.U.)
----------------------------
NO LB ZA FRAG MASS X Y Z
0 N 7.0000 0 14.007 2.987279 1.327911 -0.430669
1 C 6.0000 0 12.011 3.224251 -1.393484 -0.401756
2 N 7.0000 0 14.007 1.009114 -2.961390 -0.661971
3 C 6.0000 0 12.011 0.610571 2.570028 0.051778
4 C 6.0000 0 12.011 -1.535025 0.860392 0.154391
5 C 6.0000 0 12.011 -1.316572 -1.761603 -0.125100
6 N 7.0000 0 14.007 -4.135855 1.320919 0.525911
7 C 6.0000 0 12.011 -5.387987 -0.983602 0.478479
8 N 7.0000 0 14.007 -3.691958 -2.870116 0.080502
9 C 6.0000 0 12.011 1.241172 -5.720957 -0.316529
10 O 8.0000 0 15.999 5.316933 -2.373118 -0.319931
11 O 8.0000 0 15.999 0.538383 4.864911 0.300655
12 H 1.0000 0 1.008 4.994735 4.748882 -1.094718
13 C 6.0000 0 12.011 5.348114 2.835345 -0.371898
14 H 1.0000 0 1.008 -7.421144 -1.282557 0.710915
15 H 1.0000 0 1.008 2.801141 -6.433762 -1.486270
16 H 1.0000 0 1.008 -0.511738 -6.652592 -0.919919
17 H 1.0000 0 1.008 1.618928 -6.234207 1.660691
18 H 1.0000 0 1.008 6.795266 1.952654 -1.571118
19 H 1.0000 0 1.008 6.094178 2.984067 1.559969
20 H 1.0000 0 1.008 -4.993132 3.300444 0.805310
--------------------------------
INTERNAL COORDINATES (ANGSTROEM)
--------------------------------
N 0 0 0 0.000000000000 0.00000000 0.00000000
C 1 0 0 1.445630402281 0.00000000 0.00000000
N 2 1 0 1.442711412584 120.09319559 0.00000000
C 1 2 3 1.441884416311 121.86418049 19.10701699
C 4 1 2 1.452777938984 113.85604766 350.66936348
C 5 4 1 1.400140714357 123.27386094 1.52279710
N 5 4 1 1.411468363089 131.28083079 181.42635102
C 7 5 4 1.388109873173 108.13414035 180.45832195
N 8 7 5 1.358845649807 109.44825229 359.68163997
C 3 2 1 1.476811352204 119.29410346 187.43429542
O 2 1 3 1.223498348998 120.06417376 175.30490446
O 4 1 2 1.222117625272 119.95556043 171.54853194
H 1 2 3 2.128179818530 143.69022246 202.02215365
C 13 1 2 1.098468939024 40.82951095 327.63681908
H 8 7 5 1.094402599595 126.45793862 179.96476547
H 10 3 2 1.098585950211 109.40538202 309.37676050
H 10 3 2 1.097926796285 109.74031442 190.47741752
H 10 3 2 1.099304443728 112.16255185 69.63441972
H 14 13 1 1.098794434824 108.02369305 120.52252180
H 14 13 1 1.098707431485 108.61077067 238.02314338
H 7 5 4 1.151068029745 124.00809450 0.67132814
---------------------------
INTERNAL COORDINATES (A.U.)
---------------------------
N 0 0 0 0.000000000000 0.00000000 0.00000000
C 1 0 0 2.731845551182 0.00000000 0.00000000
N 2 1 0 2.726329460066 120.09319559 0.00000000
C 1 2 3 2.724766663596 121.86418049 19.10701699
C 4 1 2 2.745352438083 113.85604766 350.66936348
C 5 4 1 2.645882499088 123.27386094 1.52279710
N 5 4 1 2.667288652932 131.28083079 181.42635102
C 7 5 4 2.623147504089 108.13414035 180.45832195
N 8 7 5 2.567846136406 109.44825229 359.68163997
C 3 2 1 2.790769007132 119.29410346 187.43429542
O 2 1 3 2.312076804910 120.06417376 175.30490446
O 4 1 2 2.309467615202 119.95556043 171.54853194
H 1 2 3 4.021677020761 143.69022246 202.02215365
C 13 1 2 2.075805461374 40.82951095 327.63681908
H 8 7 5 2.068121193486 126.45793862 179.96476547
H 10 3 2 2.076026580472 109.40538202 309.37676050
H 10 3 2 2.074780960072 109.74031442 190.47741752
H 10 3 2 2.077384336448 112.16255185 69.63441972
H 14 13 1 2.076420559294 108.02369305 120.52252180
H 14 13 1 2.076256146810 108.61077067 238.02314338
H 7 5 4 2.175203337731 124.00809450 0.67132814
---------------------
BASIS SET INFORMATION
---------------------
There are 4 groups of distinct atoms
Group 1 Type N : 7s4p1d contracted to 3s2p1d pattern {511/31/1}
Group 2 Type C : 7s4p1d contracted to 3s2p1d pattern {511/31/1}
Group 3 Type O : 7s4p1d contracted to 3s2p1d pattern {511/31/1}
Group 4 Type H : 4s1p contracted to 2s1p pattern {31/1}
Atom 0N basis set group => 1
Atom 1C basis set group => 2
Atom 2N basis set group => 1
Atom 3C basis set group => 2
Atom 4C basis set group => 2
Atom 5C basis set group => 2
Atom 6N basis set group => 1
Atom 7C basis set group => 2
Atom 8N basis set group => 1
Atom 9C basis set group => 2
Atom 10O basis set group => 3
Atom 11O basis set group => 3
Atom 12H basis set group => 4
Atom 13C basis set group => 2
Atom 14H basis set group => 4
Atom 15H basis set group => 4
Atom 16H basis set group => 4
Atom 17H basis set group => 4
Atom 18H basis set group => 4
Atom 19H basis set group => 4
Atom 20H basis set group => 4
---------------------------------
AUXILIARY/J BASIS SET INFORMATION
---------------------------------
There are 4 groups of distinct atoms
Group 1 Type N : 12s5p4d2f1g contracted to 6s4p3d1f1g pattern {711111/2111/211/2/1}
Group 2 Type C : 12s5p4d2f1g contracted to 6s4p3d1f1g pattern {711111/2111/211/2/1}
Group 3 Type O : 12s5p4d2f1g contracted to 6s4p3d1f1g pattern {711111/2111/211/2/1}
Group 4 Type H : 5s2p1d contracted to 3s1p1d pattern {311/2/1}
Atom 0N basis set group => 1
Atom 1C basis set group => 2
Atom 2N basis set group => 1
Atom 3C basis set group => 2
Atom 4C basis set group => 2
Atom 5C basis set group => 2
Atom 6N basis set group => 1
Atom 7C basis set group => 2
Atom 8N basis set group => 1
Atom 9C basis set group => 2
Atom 10O basis set group => 3
Atom 11O basis set group => 3
Atom 12H basis set group => 4
Atom 13C basis set group => 2
Atom 14H basis set group => 4
Atom 15H basis set group => 4
Atom 16H basis set group => 4
Atom 17H basis set group => 4
Atom 18H basis set group => 4
Atom 19H basis set group => 4
Atom 20H basis set group => 4
------------------------------------------------------------------------------
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 ... 4585
Total number of primitive shell pairs ... 19499
Primitive shell pairs kept ... 11693
la=0 lb=0: 1343 shell pairs
la=1 lb=0: 1650 shell pairs
la=1 lb=1: 532 shell pairs
la=2 lb=0: 602 shell pairs
la=2 lb=1: 380 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 = 9.24
MB left = 4086.76
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= 800.086897121160 Eh
Diagonalization of the overlap matrix:
Smallest eigenvalue ... 6.651e-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 ... 103982
Total number of batches ... 1634
Average number of points per batch ... 63
Average number of grid points per atom ... 4952
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: 43.7 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 .... 800.0868971212 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 = 93.998917853
EX = -80.560152640
EC = -3.174356502
EX+EC = -83.734509142
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 0.9 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 -639.5357066589742772 0.00e+00 4.67e-03 1.53e-01 2.61e-01 0.700 1.8
2 -639.7054564510826822 -1.70e-01 2.34e-03 7.44e-02 6.79e-02 0.700 1.8
***Turning on AO-DIIS***
3 -639.7461991570414739 -4.07e-02 7.76e-04 1.45e-02 3.31e-02 0.700 1.9
4 -639.7799446505835022 -3.37e-02 1.26e-03 2.67e-02 3.44e-02 0.000 1.8
5 -639.8606790968249243 -8.07e-02 3.94e-04 8.44e-03 1.29e-02 0.000 1.9
6 -639.8617772944562603 -1.10e-03 1.65e-04 4.97e-03 4.71e-03 0.000 1.8
*** Initializing SOSCF ***
---------------------------------------S-O-S-C-F--------------------------------------
Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec)
--------------------------------------------------------------------------------------
7 -639.8619172761677873 -1.40e-04 6.48e-05 1.68e-03 1.84e-03 1.6
*** Restarting incremental Fock matrix formation ***
8 -639.8619371544546084 -1.99e-05 5.59e-05 1.45e-03 1.71e-04 1.9
9 -639.8619363401953706 8.14e-07 2.40e-05 9.08e-04 3.59e-04 1.4
10 -639.8619395802020335 -3.24e-06 2.56e-05 6.98e-04 1.53e-04 1.3
11 -639.8619384104545134 1.17e-06 1.55e-05 4.79e-04 1.98e-04 1.3
12 -639.8619402400913714 -1.83e-06 1.22e-05 2.81e-04 4.82e-05 1.6
13 -639.8619401337728050 1.06e-07 6.92e-06 1.87e-04 6.50e-05 1.6
14 -639.8619403566613073 -2.23e-07 5.76e-06 2.06e-04 1.92e-05 1.6
15 -639.8619402849803919 7.17e-08 3.83e-06 1.30e-04 3.04e-05 1.5
16 -639.8619403800548753 -9.51e-08 1.15e-06 3.50e-05 4.02e-06 1.5
17 -639.8619403803904788 -3.36e-10 7.55e-07 2.72e-05 9.73e-06 1.4
**** Energy Check signals convergence ****
*****************************************************
* SUCCESS *
* SCF CONVERGED AFTER 17 CYCLES *
*****************************************************
**** ENERGY FILE WAS UPDATED (orca.en.tmp) ****
----------------
TOTAL SCF ENERGY
----------------
Total Energy : -639.86194037850714 Eh -17411.52858 eV
Components:
Nuclear Repulsion : 800.08689712115984 Eh 21771.47131 eV
Electronic Energy : -1439.94883749966675 Eh -39182.99989 eV
One Electron Energy: -2458.75537055845962 Eh -66906.13508 eV
Two Electron Energy: 1018.80653305879275 Eh 27723.13518 eV
Virial components:
Potential Energy : -1273.04932852135516 Eh -34641.43337 eV
Kinetic Energy : 633.18738814284814 Eh 17229.90478 eV
Virial Ratio : 2.01054119579866
DFT components:
N(Alpha) : 47.000018876985 electrons
N(Beta) : 47.000018876985 electrons
N(Total) : 94.000037753970 electrons
E(X) : -81.620699753502 Eh
E(C) : -3.195303734502 Eh
E(XC) : -84.816003488004 Eh
---------------
SCF CONVERGENCE
---------------
Last Energy change ... 3.3560e-10 Tolerance : 1.0000e-08
Last MAX-Density change ... 2.7243e-05 Tolerance : 1.0000e-07
Last RMS-Density change ... 7.5549e-07 Tolerance : 5.0000e-09
Last DIIS Error ... 1.8424e-03 Tolerance : 5.0000e-07
Last Orbital Gradient ... 9.7320e-06 Tolerance : 1.0000e-05
Last Orbital Rotation ... 2.5139e-05 Tolerance : 1.0000e-05
----------------
ORBITAL ENERGIES
----------------
NO OCC E(Eh) E(eV)
0 2.0000 -18.734355 -509.7877
1 2.0000 -18.734305 -509.7864
2 2.0000 -14.087202 -383.3323
3 2.0000 -14.061539 -382.6339
4 2.0000 -14.053463 -382.4142
5 2.0000 -14.001054 -380.9881
6 2.0000 -10.028755 -272.8963
7 2.0000 -10.005776 -272.2710
8 2.0000 -9.982008 -271.6243
9 2.0000 -9.976006 -271.4609
10 2.0000 -9.947201 -270.6771
11 2.0000 -9.937749 -270.4199
12 2.0000 -9.932551 -270.2785
13 2.0000 -0.964331 -26.2408
14 2.0000 -0.941822 -25.6283
15 2.0000 -0.929966 -25.3057
16 2.0000 -0.865047 -23.5391
17 2.0000 -0.834846 -22.7173
18 2.0000 -0.786588 -21.4041
19 2.0000 -0.706439 -19.2232
20 2.0000 -0.652376 -17.7521
21 2.0000 -0.634587 -17.2680
22 2.0000 -0.580114 -15.7857
23 2.0000 -0.573570 -15.6076
24 2.0000 -0.545219 -14.8362
25 2.0000 -0.531699 -14.4683
26 2.0000 -0.483967 -13.1694
27 2.0000 -0.457638 -12.4530
28 2.0000 -0.439927 -11.9710
29 2.0000 -0.433964 -11.8088
30 2.0000 -0.409234 -11.1358
31 2.0000 -0.405752 -11.0411
32 2.0000 -0.400595 -10.9007
33 2.0000 -0.395921 -10.7736
34 2.0000 -0.378677 -10.3043
35 2.0000 -0.369427 -10.0526
36 2.0000 -0.350664 -9.5421
37 2.0000 -0.348063 -9.4713
38 2.0000 -0.343802 -9.3553
39 2.0000 -0.340987 -9.2787
40 2.0000 -0.292486 -7.9590
41 2.0000 -0.252108 -6.8602
42 2.0000 -0.251863 -6.8535
43 2.0000 -0.241185 -6.5630
44 2.0000 -0.228376 -6.2144
45 2.0000 -0.213196 -5.8013
46 2.0000 -0.198775 -5.4090
47 0.0000 -0.069514 -1.8916
48 0.0000 -0.021637 -0.5888
49 0.0000 -0.014344 -0.3903
50 0.0000 -0.011006 -0.2995
51 0.0000 0.051052 1.3892
52 0.0000 0.058914 1.6031
53 0.0000 0.066262 1.8031
54 0.0000 0.069924 1.9027
55 0.0000 0.078288 2.1303
56 0.0000 0.095476 2.5980
57 0.0000 0.102362 2.7854
*Only the first 10 virtual orbitals were printed.
********************************
* MULLIKEN POPULATION ANALYSIS *
********************************
-----------------------
MULLIKEN ATOMIC CHARGES
-----------------------
0 N : -0.336556
1 C : 0.238315
2 N : -0.278526
3 C : 0.166966
4 C : -0.046208
5 C : 0.098082
6 N : -0.146313
7 C : 0.139239
8 N : -0.194805
9 C : 0.101141
10 O : -0.216949
11 O : -0.188713
12 H : 0.054551
13 C : 0.104671
14 H : 0.046214
15 H : 0.055193
16 H : 0.057253
17 H : 0.046628
18 H : 0.054106
19 H : 0.048973
20 H : 0.196738
Sum of atomic charges: -0.0000000
--------------------------------
MULLIKEN REDUCED ORBITAL CHARGES
--------------------------------
0 N s : 3.492702 s : 3.492702
pz : 1.577427 p : 3.821632
px : 1.151625
py : 1.092580
dz2 : 0.002333 d : 0.022222
dxz : 0.003667
dyz : 0.003102
dx2y2 : 0.007630
dxy : 0.005489
1 C s : 3.008430 s : 3.008430
pz : 0.915586 p : 2.634815
px : 0.864423
py : 0.854806
dz2 : 0.006665 d : 0.118440
dxz : 0.022808
dyz : 0.014134
dx2y2 : 0.039538
dxy : 0.035295
2 N s : 3.457571 s : 3.457571
pz : 1.581476 p : 3.796200
px : 1.089287
py : 1.125436
dz2 : 0.002549 d : 0.024756
dxz : 0.004165
dyz : 0.004344
dx2y2 : 0.005386
dxy : 0.008313
3 C s : 2.998544 s : 2.998544
pz : 0.897523 p : 2.726664
px : 0.925865
py : 0.903276
dz2 : 0.006609 d : 0.107826
dxz : 0.009453
dyz : 0.024021
dx2y2 : 0.021767
dxy : 0.045976
4 C s : 3.091701 s : 3.091701
pz : 1.152437 p : 2.907547
px : 0.837627
py : 0.917484
dz2 : 0.004691 d : 0.046960
dxz : 0.009347
dyz : 0.005829
dx2y2 : 0.015394
dxy : 0.011699
5 C s : 3.037629 s : 3.037629
pz : 1.014348 p : 2.794133
px : 0.818968
py : 0.960817
dz2 : 0.005764 d : 0.070156
dxz : 0.014622
dyz : 0.009188
dx2y2 : 0.021660
dxy : 0.018920
6 N s : 3.439390 s : 3.439390
pz : 1.510233 p : 3.685370
px : 1.119403
py : 1.055733
dz2 : 0.002036 d : 0.021554
dxz : 0.005170
dyz : 0.002593
dx2y2 : 0.006095
dxy : 0.005661
7 C s : 3.114370 s : 3.114370
pz : 1.018669 p : 2.684164
px : 0.864791
py : 0.800705
dz2 : 0.004672 d : 0.062226
dxz : 0.005184
dyz : 0.012734
dx2y2 : 0.022226
dxy : 0.017410
8 N s : 3.572878 s : 3.572878
pz : 1.203106 p : 3.595643
px : 0.974731
py : 1.417806
dz2 : 0.003178 d : 0.026284
dxz : 0.003779
dyz : 0.004918
dx2y2 : 0.005071
dxy : 0.009339
9 C s : 3.000899 s : 3.000899
pz : 1.040627 p : 2.863763
px : 1.040623
py : 0.782514
dz2 : 0.007100 d : 0.034197
dxz : 0.003883
dyz : 0.008215
dx2y2 : 0.009737
dxy : 0.005262
10 O s : 3.753938 s : 3.753938
pz : 1.431989 p : 4.445725
px : 1.370915
py : 1.642821
dz2 : 0.001949 d : 0.017286
dxz : 0.004458
dyz : 0.001007
dx2y2 : 0.004741
dxy : 0.005131
11 O s : 3.716835 s : 3.716835
pz : 1.415245 p : 4.454717
px : 1.721985
py : 1.317487
dz2 : 0.001994 d : 0.017161
dxz : 0.000079
dyz : 0.005353
dx2y2 : 0.005855
dxy : 0.003881
12 H s : 0.922040 s : 0.922040
pz : 0.006432 p : 0.023409
px : 0.004233
py : 0.012744
13 C s : 2.998820 s : 2.998820
pz : 1.045933 p : 2.862996
px : 0.849294
py : 0.967769
dz2 : 0.006237 d : 0.033514
dxz : 0.008390
dyz : 0.004023
dx2y2 : 0.005953
dxy : 0.008910
14 H s : 0.931481 s : 0.931481
pz : 0.005471 p : 0.022304
px : 0.014589
py : 0.002245
15 H s : 0.921908 s : 0.921908
pz : 0.008040 p : 0.022900
px : 0.010994
py : 0.003865
16 H s : 0.919588 s : 0.919588
pz : 0.006166 p : 0.023159
px : 0.012262
py : 0.004731
17 H s : 0.930501 s : 0.930501
pz : 0.013264 p : 0.022871
px : 0.006099
py : 0.003508
18 H s : 0.922748 s : 0.922748
pz : 0.008217 p : 0.023145
px : 0.008082
py : 0.006846
19 H s : 0.928090 s : 0.928090
pz : 0.012836 p : 0.022937
px : 0.005053
py : 0.005048
20 H s : 0.769384 s : 0.769384
pz : 0.007438 p : 0.033877
px : 0.006342
py : 0.020097
*******************************
* LOEWDIN POPULATION ANALYSIS *
*******************************
----------------------
LOEWDIN ATOMIC CHARGES
----------------------
0 N : -0.048675
1 C : 0.085455
2 N : -0.029597
3 C : 0.037090
4 C : -0.098370
5 C : 0.016684
6 N : 0.049107
7 C : 0.036610
8 N : -0.143609
9 C : 0.031352
10 O : -0.187025
11 O : -0.185697
12 H : 0.038141
13 C : 0.029419
14 H : 0.033228
15 H : 0.038940
16 H : 0.040249
17 H : 0.031171
18 H : 0.038335
19 H : 0.033839
20 H : 0.153354
-------------------------------
LOEWDIN REDUCED ORBITAL CHARGES
-------------------------------
0 N s : 3.129928 s : 3.129928
pz : 1.526332 p : 3.863854
px : 1.177130
py : 1.160392
dz2 : 0.005257 d : 0.054893
dxz : 0.006419
dyz : 0.005703
dx2y2 : 0.020809
dxy : 0.016705
1 C s : 2.834848 s : 2.834848
pz : 0.912546 p : 2.811777
px : 0.972086
py : 0.927145
dz2 : 0.014958 d : 0.267920
dxz : 0.043824
dyz : 0.027859
dx2y2 : 0.094970
dxy : 0.086309
2 N s : 3.108591 s : 3.108591
pz : 1.539998 p : 3.861688
px : 1.158058
py : 1.163632
dz2 : 0.005050 d : 0.059318
dxz : 0.008053
dyz : 0.007301
dx2y2 : 0.016164
dxy : 0.022751
3 C s : 2.841816 s : 2.841816
pz : 0.895730 p : 2.866265
px : 0.958855
py : 1.011680
dz2 : 0.015603 d : 0.254828
dxz : 0.019645
dyz : 0.047171
dx2y2 : 0.057296
dxy : 0.115114
4 C s : 2.855323 s : 2.855323
pz : 1.128601 p : 3.119677
px : 0.942875
py : 1.048201
dz2 : 0.011269 d : 0.123370
dxz : 0.019128
dyz : 0.012235
dx2y2 : 0.047925
dxy : 0.032813
5 C s : 2.840144 s : 2.840144
pz : 1.007815 p : 2.977158
px : 0.944359
py : 1.024984
dz2 : 0.012524 d : 0.166014
dxz : 0.028390
dyz : 0.019686
dx2y2 : 0.057202
dxy : 0.048212
6 N s : 3.107396 s : 3.107396
pz : 1.467651 p : 3.789777
px : 1.170927
py : 1.151198
dz2 : 0.003770 d : 0.053720
dxz : 0.010331
dyz : 0.004458
dx2y2 : 0.018458
dxy : 0.016704
7 C s : 2.878605 s : 2.878605
pz : 1.011796 p : 2.942460
px : 1.014200
py : 0.916465
dz2 : 0.009963 d : 0.142325
dxz : 0.008128
dyz : 0.026189
dx2y2 : 0.050869
dxy : 0.047176
8 N s : 3.268149 s : 3.268149
pz : 1.207781 p : 3.820983
px : 1.112293
py : 1.500909
dz2 : 0.006235 d : 0.054477
dxz : 0.008177
dyz : 0.006000
dx2y2 : 0.010745
dxy : 0.023320
9 C s : 2.840942 s : 2.840942
pz : 1.088839 p : 3.040223
px : 1.095063
py : 0.856322
dz2 : 0.019093 d : 0.087483
dxz : 0.010777
dyz : 0.019555
dx2y2 : 0.024884
dxy : 0.013174
10 O s : 3.556591 s : 3.556591
pz : 1.434195 p : 4.600059
px : 1.489138
py : 1.676726
dz2 : 0.004318 d : 0.030375
dxz : 0.005967
dyz : 0.001335
dx2y2 : 0.008683
dxy : 0.010071
11 O s : 3.551896 s : 3.551896
pz : 1.420829 p : 4.603604
px : 1.738902
py : 1.443873
dz2 : 0.004236 d : 0.030197
dxz : 0.000106
dyz : 0.007288
dx2y2 : 0.012563
dxy : 0.006004
12 H s : 0.893668 s : 0.893668
pz : 0.016716 p : 0.068191
px : 0.012262
py : 0.039213
13 C s : 2.841308 s : 2.841308
pz : 1.091949 p : 3.043258
px : 0.922012
py : 1.029298
dz2 : 0.016451 d : 0.086015
dxz : 0.021771
dyz : 0.010005
dx2y2 : 0.015042
dxy : 0.022746
14 H s : 0.896512 s : 0.896512
pz : 0.016216 p : 0.070260
px : 0.045209
py : 0.008835
15 H s : 0.894467 s : 0.894467
pz : 0.022361 p : 0.066592
px : 0.031421
py : 0.012811
16 H s : 0.892645 s : 0.892645
pz : 0.015569 p : 0.067106
px : 0.036018
py : 0.015519
17 H s : 0.902969 s : 0.902969
pz : 0.040257 p : 0.065860
px : 0.014099
py : 0.011504
18 H s : 0.894334 s : 0.894334
pz : 0.022992 p : 0.067331
px : 0.025430
py : 0.018909
19 H s : 0.900636 s : 0.900636
pz : 0.038719 p : 0.065526
px : 0.014560
py : 0.012247
20 H s : 0.760844 s : 0.760844
pz : 0.019486 p : 0.085802
px : 0.015608
py : 0.050709
*****************************
* 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 3.1681 3.1681 0.0000
1 C 5.7617 6.0000 0.2383 4.2311 4.2311 -0.0000
2 N 7.2785 7.0000 -0.2785 3.2545 3.2545 -0.0000
3 C 5.8330 6.0000 0.1670 4.2169 4.2169 0.0000
4 C 6.0462 6.0000 -0.0462 3.7608 3.7608 0.0000
5 C 5.9019 6.0000 0.0981 4.0175 4.0175 -0.0000
6 N 7.1463 7.0000 -0.1463 3.4321 3.4321 0.0000
7 C 5.8608 6.0000 0.1392 3.9310 3.9310 0.0000
8 N 7.1948 7.0000 -0.1948 3.1190 3.1190 0.0000
9 C 5.8989 6.0000 0.1011 3.9178 3.9178 0.0000
10 O 8.2169 8.0000 -0.2169 2.3076 2.3076 0.0000
11 O 8.1887 8.0000 -0.1887 2.3691 2.3691 0.0000
12 H 0.9454 1.0000 0.0546 1.0148 1.0148 -0.0000
13 C 5.8953 6.0000 0.1047 3.9273 3.9273 -0.0000
14 H 0.9538 1.0000 0.0462 0.9964 0.9964 -0.0000
15 H 0.9448 1.0000 0.0552 1.0062 1.0062 -0.0000
16 H 0.9427 1.0000 0.0573 1.0122 1.0122 -0.0000
17 H 0.9534 1.0000 0.0466 0.9920 0.9920 0.0000
18 H 0.9459 1.0000 0.0541 1.0087 1.0087 0.0000
19 H 0.9510 1.0000 0.0490 0.9923 0.9923 0.0000
20 H 0.8033 1.0000 0.1967 0.9691 0.9691 -0.0000
Mayer bond orders larger than 0.100000
B( 0-N , 1-C ) : 1.0358 B( 0-N , 3-C ) : 0.9999 B( 0-N , 13-C ) : 0.9517
B( 1-C , 2-N ) : 1.0319 B( 1-C , 10-O ) : 2.0299 B( 2-N , 5-C ) : 1.0859
B( 2-N , 9-C ) : 0.9580 B( 3-C , 4-C ) : 1.0219 B( 3-C , 11-O ) : 2.1139
B( 4-C , 5-C ) : 1.3410 B( 4-C , 6-N ) : 1.1784 B( 5-C , 8-N ) : 1.3972
B( 6-N , 7-C ) : 1.2398 B( 6-N , 20-H ) : 0.8758 B( 7-C , 8-N ) : 1.5214
B( 7-C , 14-H ) : 0.9698 B( 9-C , 15-H ) : 0.9641 B( 9-C , 16-H ) : 0.9591
B( 9-C , 17-H ) : 0.9705 B( 12-H , 13-C ) : 0.9560 B( 13-C , 18-H ) : 0.9617
B( 13-C , 19-H ) : 0.9749
-------
TIMINGS
-------
Total SCF time: 0 days 0 hours 0 min 29 sec
Total time .... 29.049 sec
Sum of individual times .... 27.680 sec ( 95.3%)
SCF preparation .... 0.063 sec ( 0.2%)
Fock matrix formation .... 27.348 sec ( 94.1%)
Startup .... 0.003 sec ( 0.0% of F)
Split-RI-J .... 10.816 sec ( 39.6% of F)
XC integration .... 17.771 sec ( 65.0% of F)
XC Preparation .... 0.000 sec ( 0.0% of XC)
Basis function eval. .... 6.513 sec ( 36.7% of XC)
Density eval. .... 4.421 sec ( 24.9% of XC)
XC-Functional eval. .... 1.000 sec ( 5.6% of XC)
XC-Potential eval. .... 5.156 sec ( 29.0% of XC)
Diagonalization .... 0.000 sec ( 0.0%)
Density matrix formation .... 0.025 sec ( 0.1%)
Total Energy calculation .... 0.006 sec ( 0.0%)
Population analysis .... 0.009 sec ( 0.0%)
Orbital Transformation .... 0.019 sec ( 0.1%)
Orbital Orthonormalization .... 0.000 sec ( 0.0%)
DIIS solution .... 0.111 sec ( 0.4%)
SOSCF solution .... 0.097 sec ( 0.3%)
Finished LeanSCF after 29.1 sec
Maximum memory used throughout the entire LEANSCF-calculation: 24.4 MB
-------------------------------------------------------------------------------
DFT DISPERSION CORRECTION
DFTD4 V3.4.0
-------------------------------------------------------------------------------
The PBE functional is recognized
Active option DFTDOPT ... 5
------------------------- ----------------
Dispersion correction -0.025068434
------------------------- ----------------
------------------------- --------------------
FINAL SINGLE POINT ENERGY -639.887008812940
------------------------- --------------------
------------------------------------------------------------------------------
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 ( 9.1 sec)
Dispersion correction ... done ( 0.0 sec)
-------------------
DISPERSION GRADIENT
-------------------
1 N : 0.000324800 0.000252773 -0.000048354
2 C : 0.000356492 -0.000142003 -0.000038488
3 N : 0.000140085 -0.000412607 -0.000104119
4 C : 0.000029743 0.000440682 0.000021212
5 C : -0.000328540 0.000168494 0.000035190
6 C : -0.000292429 -0.000133021 0.000000256
7 N : -0.000427787 0.000113887 0.000059856
8 C : -0.000451420 -0.000014037 0.000053164
9 N : -0.000443445 -0.000174510 0.000013340
10 C : 0.000108278 -0.000546507 -0.000013411
11 O : 0.000431991 -0.000201047 -0.000021003
12 O : 0.000001978 0.000492271 0.000035847
13 H : 0.000065642 0.000071119 -0.000013901
14 C : 0.000410718 0.000279337 -0.000020195
15 H : -0.000093182 -0.000015817 0.000010805
16 H : 0.000025955 -0.000100356 -0.000017965
17 H : 0.000013272 -0.000124257 -0.000018245
18 H : 0.000030985 -0.000127976 0.000036532
19 H : 0.000092996 0.000040230 -0.000020848
20 H : 0.000100527 0.000060671 0.000031152
21 H : -0.000096661 0.000072676 0.000019172
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 ... 0.0016506548
RMS gradient ... 0.0002079630
MAX gradient ... 0.0005465067
------------------
CARTESIAN GRADIENT
------------------
1 N : 0.020811516 0.023911764 -0.005563148
2 C : -0.008228143 0.003349463 0.010336651
3 N : 0.014252944 -0.025091585 -0.019879060
4 C : -0.010508751 -0.002775276 0.004918105
5 C : 0.007572551 0.006281472 0.000252936
6 C : 0.021774650 0.003751578 0.003603734
7 N : 0.020860416 -0.052976725 -0.007893144
8 C : -0.054084089 0.002040737 0.007417569
9 N : -0.002064540 -0.005120405 -0.000068595
10 C : -0.003607178 -0.010987428 0.007256627
11 O : 0.000599854 0.000562329 -0.000760188
12 O : 0.005044352 -0.012308929 -0.002463003
13 H : 0.007250127 -0.002792647 -0.000300085
14 C : 0.011622327 0.008273489 0.003699784
15 H : 0.001225856 -0.003978386 -0.000667950
16 H : -0.004565892 -0.001173055 0.001812269
17 H : 0.006180451 -0.002863870 0.001182549
18 H : -0.001533238 -0.000325104 -0.006905087
19 H : -0.000272487 0.006433503 0.001133625
20 H : -0.001876003 0.000205474 -0.006366313
21 H : -0.030454725 0.065583601 0.009252725
Difference to translation invariance:
: -0.0000000000 -0.0000000000 -0.0000000000
Difference to rotation invariance:
: -0.0000755053 0.0000110959 -0.0001069382
Norm of the Cartesian gradient ... 0.1252971154
RMS gradient ... 0.0157859527
MAX gradient ... 0.0655836012
-------
TIMINGS
-------
Total SCF gradient time .... 11.818 sec
Densities .... 0.001 sec ( 0.0%)
One electron gradient .... 0.424 sec ( 3.6%)
RI-J Coulomb gradient .... 2.237 sec ( 18.9%)
XC gradient .... 9.126 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 .... -639.887008813 Eh
Current gradient norm .... 0.125297115 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 .... 0.950577860
Lowest eigenvalues of augmented Hessian:
-0.036694393 0.013546447 0.014120114 0.016779117 0.016814469
Length of the computed step .... 0.326628985
Warning: the length of the step is outside the trust region - taking restricted step instead
The input lambda is .... 0.012545
iter: 5 x= -0.043511 g= 1.455170 f(x)= 0.036112
iter: 10 x= -0.061582 g= 0.552740 f(x)= 0.000000
The output lambda is .... -0.061582 (10 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)= 0.0638738963 RMS(Int)= 0.0292884767
Iter 5: RMS(Cart)= 0.0000000305 RMS(Int)= 0.0000000236
done
Storing new coordinates .... done
.--------------------.
----------------------|Geometry convergence|-------------------------
Item value Tolerance Converged
---------------------------------------------------------------------
RMS gradient 0.0116915939 0.0001000000 NO
MAX gradient 0.0728742442 0.0003000000 NO
RMS step 0.0292770022 0.0020000000 NO
MAX step 0.2282374716 0.0040000000 NO
-------------------------------------------------------------------------
........................................................
Max(Bonds) 0.1208 Max(Angles) 2.57
Max(Dihed) 1.37 Max(Improp) 0.00
---------------------------------------------------------------------
The optimization has not yet converged - more geometry cycles are needed
---------------------------------------------------------------------------
Redundant Internal Coordinates
(Angstroem and degrees)
Definition Value dE/dq Step New-Value
----------------------------------------------------------------------------
1. B(C 1,N 0) 1.4456 0.020300 -0.0207 1.4250
2. B(N 2,C 1) 1.4427 0.022925 -0.0234 1.4193
3. B(C 3,N 0) 1.4419 0.012314 -0.0121 1.4298
4. B(C 4,C 3) 1.4528 0.011414 -0.0106 1.4422
5. B(C 5,C 4) 1.4001 0.010063 -0.0078 1.3923
6. B(C 5,N 2) 1.4137 0.026003 -0.0242 1.3894
7. B(N 6,C 4) 1.4115 0.034067 -0.0308 1.3807
8. B(C 7,N 6) 1.3881 0.019410 -0.0165 1.3716
9. B(N 8,C 7) 1.3588 0.024816 -0.0194 1.3394
10. B(N 8,C 5) 1.3914 0.027295 -0.0235 1.3679
11. B(C 9,N 2) 1.4768 0.015298 -0.0173 1.4595
12. B(O 10,C 1) 1.2235 0.000278 -0.0001 1.2234
13. B(O 11,C 3) 1.2221 -0.012654 0.0061 1.2282
14. B(C 13,H 12) 1.0985 -0.003703 0.0048 1.1032
15. B(C 13,N 0) 1.4826 0.020575 -0.0237 1.4589
16. B(H 14,C 7) 1.0944 -0.000705 0.0009 1.0953
17. B(H 15,C 9) 1.0986 -0.004048 0.0052 1.1038
18. B(H 16,C 9) 1.0979 -0.004280 0.0055 1.1034
19. B(H 17,C 9) 1.0993 -0.006772 0.0087 1.1081
20. B(H 18,C 13) 1.0988 -0.003581 0.0046 1.1034
21. B(H 19,C 13) 1.0987 -0.006582 0.0085 1.1072
22. B(H 20,N 6) 1.1511 0.072874 -0.1208 1.0303
23. A(C 1,N 0,C 13) 117.56 0.009694 -1.24 116.32
24. A(C 1,N 0,C 3) 121.86 -0.019053 2.57 124.43
25. A(C 3,N 0,C 13) 119.08 0.009224 -1.20 117.88
26. A(N 2,C 1,O 10) 119.68 -0.006157 0.83 120.51
27. A(N 0,C 1,N 2) 120.09 0.013870 -1.78 118.31
28. A(N 0,C 1,O 10) 120.06 -0.007818 1.02 121.08
29. A(C 1,N 2,C 9) 119.29 0.009879 -1.10 118.20
30. A(C 5,N 2,C 9) 119.45 0.000791 0.11 119.55
31. A(C 1,N 2,C 5) 115.46 -0.011461 1.61 117.07
32. A(N 0,C 3,C 4) 113.86 0.017411 -2.06 111.79
33. A(C 4,C 3,O 11) 126.18 -0.003199 0.41 126.59
34. A(N 0,C 3,O 11) 119.96 -0.014215 1.66 121.61
35. A(C 3,C 4,N 6) 131.28 0.001689 -0.24 131.04
36. A(C 3,C 4,C 5) 123.27 -0.005883 0.65 123.93
37. A(C 5,C 4,N 6) 105.45 0.004194 -0.41 105.03
38. A(N 2,C 5,C 4) 122.56 0.004776 -0.64 121.92
39. A(C 4,C 5,N 8) 109.57 -0.012314 1.53 111.10
40. A(N 2,C 5,N 8) 127.80 0.007529 -0.88 126.92
41. A(C 4,N 6,H 20) 124.01 -0.001625 0.16 124.17
42. A(C 4,N 6,C 7) 108.13 0.007316 -0.93 107.21
43. A(C 7,N 6,H 20) 127.86 -0.005690 0.76 128.62
44. A(N 6,C 7,N 8) 109.45 -0.018465 2.23 111.68
45. A(N 8,C 7,H 14) 124.09 0.004934 -0.50 123.59
46. A(N 6,C 7,H 14) 126.46 0.013530 -1.72 124.73
47. A(C 5,N 8,C 7) 107.40 0.019265 -2.42 104.99
48. A(H 16,C 9,H 17) 108.63 -0.004080 0.53 109.16
49. A(H 15,C 9,H 17) 108.35 -0.001167 0.19 108.54
50. A(N 2,C 9,H 17) 112.16 0.001519 -0.29 111.87
51. A(H 15,C 9,H 16) 108.47 -0.004958 0.87 109.34
52. A(N 2,C 9,H 16) 109.74 0.006225 -0.96 108.78
53. A(N 2,C 9,H 15) 109.41 0.002087 -0.28 109.12
54. A(N 0,C 13,H 18) 110.27 0.005332 -0.78 109.49
55. A(N 0,C 13,H 12) 110.20 0.007453 -1.14 109.06
56. A(H 18,C 13,H 19) 108.51 -0.001597 0.24 108.74
57. A(H 12,C 13,H 19) 108.61 -0.003340 0.42 109.03
58. A(N 0,C 13,H 19) 111.15 -0.000855 0.05 111.21
59. A(H 12,C 13,H 18) 108.02 -0.007445 1.28 109.31
60. D(O 10,C 1,N 0,C 3) -165.59 -0.000612 -0.11 -165.70
61. D(N 2,C 1,N 0,C 3) 19.11 0.001154 -1.06 18.05
62. D(O 10,C 1,N 0,C 13) 0.32 0.000245 0.30 0.62
63. D(N 2,C 1,N 0,C 13) -174.99 0.002012 -0.65 -175.63
64. D(C 9,N 2,C 1,N 0) -172.57 -0.000607 -0.03 -172.59
65. D(C 9,N 2,C 1,O 10) 12.11 0.001236 -0.98 11.13
66. D(C 5,N 2,C 1,O 10) 165.17 -0.000477 0.41 165.58
67. D(C 5,N 2,C 1,N 0) -19.51 -0.002319 1.37 -18.14
68. D(O 11,C 3,N 0,C 13) 5.85 0.000330 -0.45 5.40
69. D(O 11,C 3,N 0,C 1) 171.55 0.001183 -0.03 171.52
70. D(C 4,C 3,N 0,C 1) -9.33 0.001046 0.21 -9.12
71. D(C 4,C 3,N 0,C 13) -175.03 0.000193 -0.21 -175.24
72. D(N 6,C 4,C 3,N 0) -178.57 0.000546 -0.32 -178.90
73. D(C 5,C 4,C 3,O 11) -179.42 0.000356 0.15 -179.27
74. D(C 5,C 4,C 3,N 0) 1.52 0.000600 -0.12 1.40
75. D(N 6,C 4,C 3,O 11) 0.48 0.000302 -0.05 0.43
76. D(N 8,C 5,C 4,N 6) -0.30 -0.000425 0.21 -0.09
77. D(N 2,C 5,C 4,N 6) 176.76 -0.000408 0.49 177.25
78. D(N 2,C 5,C 4,C 3) -3.32 -0.000450 0.34 -2.98
79. D(N 8,C 5,N 2,C 9) -18.46 -0.000471 0.80 -17.66
80. D(N 8,C 5,N 2,C 1) -171.47 -0.001351 -0.25 -171.72
81. D(N 8,C 5,C 4,C 3) 179.62 -0.000466 0.06 179.68
82. D(C 4,C 5,N 2,C 9) 165.05 0.000135 0.39 165.44
83. D(C 4,C 5,N 2,C 1) 12.04 -0.000744 -0.66 11.38
84. D(H 20,N 6,C 4,C 5) -179.41 0.000284 -0.20 -179.61
85. D(H 20,N 6,C 4,C 3) 0.67 0.000338 -0.03 0.64
86. D(C 7,N 6,C 4,C 5) 0.37 0.000415 -0.22 0.15
87. D(C 7,N 6,C 4,C 3) -179.54 0.000469 -0.05 -179.59
88. D(H 14,C 7,N 6,C 4) 179.96 -0.000032 -0.01 179.96
89. D(N 8,C 7,N 6,H 20) 179.46 0.000045 0.11 179.57
90. D(N 8,C 7,N 6,C 4) -0.32 -0.000105 0.13 -0.19
91. D(H 14,C 7,N 6,H 20) -0.26 0.000118 -0.03 -0.29
92. D(C 5,N 8,C 7,H 14) 179.85 -0.000194 0.14 179.99
93. D(C 5,N 8,C 7,N 6) 0.13 -0.000155 0.00 0.13
94. D(C 7,N 8,C 5,C 4) 0.12 0.000376 -0.14 -0.02
95. D(C 7,N 8,C 5,N 2) -176.75 0.000511 -0.45 -177.20
96. D(H 17,C 9,N 2,C 1) 69.63 -0.001643 0.74 70.38
97. D(H 16,C 9,N 2,C 5) 38.50 0.003418 -1.27 37.23
98. D(H 16,C 9,N 2,C 1) -169.52 -0.001518 0.56 -168.96
99. D(H 15,C 9,N 2,C 5) 157.40 0.002366 -0.95 156.44
100. D(H 15,C 9,N 2,C 1) -50.62 -0.002569 0.88 -49.74
101. D(H 19,C 13,N 0,C 1) -80.49 0.000869 -0.28 -80.77
102. D(H 18,C 13,N 0,C 3) -153.80 -0.001454 0.49 -153.31
103. D(H 18,C 13,N 0,C 1) 39.89 0.001848 -0.46 39.43
104. D(H 12,C 13,N 0,C 3) -34.64 -0.002635 0.87 -33.77
105. D(H 12,C 13,N 0,C 1) 159.05 0.000666 -0.08 158.97
----------------------------------------------------------------------------
Geometry step timings:
Preparation and reading OPT file: 0.000 s ( 0.646 %)
Internal coordinates : 0.000 s ( 1.158 %)
B/P matrices and projection : 0.001 s (25.735 %)
Hessian update/contruction : 0.001 s (11.175 %)
Making the step : 0.002 s (40.561 %)
Converting the step to Cartesian: 0.000 s ( 3.072 %)
Storing new data : 0.000 s ( 1.158 %)
Checking convergence : 0.000 s ( 1.135 %)
Final printing : 0.001 s (15.361 %)
Total time : 0.004 s
Time for energy+gradient : 43.326 s
Time for complete geometry iter : 43.359 s
*************************************************************
* GEOMETRY OPTIMIZATION CYCLE 2 *
*************************************************************
---------------------------------
CARTESIAN COORDINATES (ANGSTROEM)
---------------------------------
N 1.547317 0.681320 -0.220158
C 1.691745 -0.736329 -0.213470
N 0.523040 -1.532547 -0.334038
C 0.319352 1.370161 0.028676
C -0.801684 0.464399 0.080126
C -0.692535 -0.916043 -0.064384
N -2.148581 0.698782 0.273069
C -2.780757 -0.518036 0.241743
N -1.915869 -1.519809 0.035565
C 0.651647 -2.976238 -0.162467
O 2.797500 -1.258304 -0.175161
O 0.281303 2.590527 0.161976
H 2.578180 2.472374 -0.574727
C 2.782338 1.457466 -0.193384
H -3.859065 -0.664434 0.366244
H 1.480323 -3.342888 -0.792743
H -0.289433 -3.456861 -0.480169
H 0.862202 -3.249637 0.890482
H 3.536599 0.971452 -0.835569
H 3.185869 1.532653 0.834912
H -2.559744 1.633813 0.407829
----------------------------
CARTESIAN COORDINATES (A.U.)
----------------------------
NO LB ZA FRAG MASS X Y Z
0 N 7.0000 0 14.007 2.924006 1.287508 -0.416038
1 C 6.0000 0 12.011 3.196936 -1.391460 -0.403400
2 N 7.0000 0 14.007 0.988402 -2.896094 -0.631241
3 C 6.0000 0 12.011 0.603489 2.589229 0.054190
4 C 6.0000 0 12.011 -1.514962 0.877586 0.151416
5 C 6.0000 0 12.011 -1.308702 -1.731071 -0.121668
6 N 7.0000 0 14.007 -4.060229 1.320507 0.516026
7 C 6.0000 0 12.011 -5.254869 -0.978947 0.456828
8 N 7.0000 0 14.007 -3.620468 -2.872023 0.067208
9 C 6.0000 0 12.011 1.231434 -5.624275 -0.307019
10 O 8.0000 0 15.999 5.286509 -2.377851 -0.331006
11 O 8.0000 0 15.999 0.531585 4.895386 0.306090
12 H 1.0000 0 1.008 4.872054 4.672110 -1.086077
13 C 6.0000 0 12.011 5.257857 2.754212 -0.365443
14 H 1.0000 0 1.008 -7.292576 -1.255598 0.692102
15 H 1.0000 0 1.008 2.797404 -6.317144 -1.498068
16 H 1.0000 0 1.008 -0.546949 -6.532521 -0.907388
17 H 1.0000 0 1.008 1.629326 -6.140924 1.682767
18 H 1.0000 0 1.008 6.683204 1.835778 -1.578996
19 H 1.0000 0 1.008 6.020420 2.896295 1.577755
20 H 1.0000 0 1.008 -4.837214 3.087459 0.770686
--------------------------------
INTERNAL COORDINATES (ANGSTROEM)
--------------------------------
N 0 0 0 0.000000000000 0.00000000 0.00000000
C 1 0 0 1.425002806146 0.00000000 0.00000000
N 2 1 0 1.419285971865 118.31030812 0.00000000
C 1 2 3 1.429796261992 124.43830026 18.05361501
C 4 1 2 1.442141983937 111.79162550 350.89271366
C 3 2 1 1.389393453003 117.06592795 341.85388707
N 5 4 1 1.380686413776 131.04738025 181.10033403
C 7 5 4 1.371595888732 107.20744119 180.41703030
N 8 7 5 1.339436251874 111.67943508 359.81431430
C 3 2 1 1.459527593216 118.18809367 187.40410528
O 2 1 3 1.223363939251 121.07948700 176.25049387
O 4 1 2 1.228213817881 121.61385232 171.52354476
H 1 2 3 2.096729246734 143.20353551 201.70766044
C 13 1 2 1.103241376291 41.12382666 327.52930321
H 8 7 5 1.095299641997 124.73184654 179.95475437
H 10 3 2 1.103804165401 109.12285329 310.25187604
H 10 3 2 1.103432823415 108.77472742 191.03569931
H 10 3 2 1.108053497899 111.87056068 70.37369792
H 14 13 1 1.103413408188 109.30049176 119.66642853
H 14 13 1 1.107195920354 109.02615632 238.40860854
H 7 5 4 1.030289960900 124.16996231 0.64677578
---------------------------
INTERNAL COORDINATES (A.U.)
---------------------------
N 0 0 0 0.000000000000 0.00000000 0.00000000
C 1 0 0 2.692865043685 0.00000000 0.00000000
N 2 1 0 2.682061792542 118.31030812 0.00000000
C 1 2 3 2.701923362470 124.43830026 18.05361501
C 4 1 2 2.725253395870 111.79162550 350.89271366
C 3 2 1 2.625573118439 117.06592795 341.85388707
N 5 4 1 2.609119198862 131.04738025 181.10033403
C 7 5 4 2.591940596115 107.20744119 180.41703030
N 8 7 5 2.531167689888 111.67943508 359.81431430
C 3 2 1 2.758107436079 118.18809367 187.40410528
O 2 1 3 2.311822807300 121.07948700 176.25049387
O 4 1 2 2.320987749693 121.61385232 171.52354476
H 1 2 3 3.962244053310 143.20353551 201.70766044
C 13 1 2 2.084824060801 41.12382666 327.52930321
H 8 7 5 2.069816357955 124.73184654 179.95475437
H 10 3 2 2.085887578090 109.12285329 310.25187604
H 10 3 2 2.085185843434 108.77472742 191.03569931
H 10 3 2 2.093917652763 111.87056068 70.37369792
H 14 13 1 2.085149153973 109.30049176 119.66642853
H 14 13 1 2.092297066063 109.02615632 238.40860854
H 7 5 4 1.946965864630 124.16996231 0.64677578
------------------------------------------------------------------------------
___
/ \ - 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 ... 4611
Total number of primitive shell pairs ... 19499
Primitive shell pairs kept ... 11799
la=0 lb=0: 1351 shell pairs
la=1 lb=0: 1653 shell pairs
la=1 lb=1: 537 shell pairs
la=2 lb=0: 605 shell pairs
la=2 lb=1: 385 shell pairs
la=2 lb=2: 80 shell pairs
Checking whether 4 symmetric matrices of dimension 222 fit in memory
:Max Core in MB = 4096.00
MB in use = 9.67
MB left = 4086.33
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= 809.901336322630 Eh
Diagonalization of the overlap matrix:
Smallest eigenvalue ... 6.190e-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 ... 103872
Total number of batches ... 1633
Average number of points per batch ... 63
Average number of grid points per atom ... 4946
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: 44.2 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: 16.0 MB
----------------------------------------D-I-I-S--------------------------------------------
Iteration Energy (Eh) Delta-E RMSDP MaxDP DIISErr Damp Time(sec)
-------------------------------------------------------------------------------------------
*** Starting incremental Fock matrix formation ***
1 -639.8783336828378197 0.00e+00 4.18e-04 1.59e-02 3.06e-02 0.700 2.1
2 -639.8798501625469726 -1.52e-03 3.47e-04 1.33e-02 2.19e-02 0.700 1.7
***Turning on AO-DIIS***
3 -639.8808627946734759 -1.01e-03 2.49e-04 9.18e-03 1.47e-02 0.700 1.7
4 -639.8815480024518365 -6.85e-04 5.98e-04 1.90e-02 1.02e-02 0.000 1.6
*** Initializing SOSCF ***
---------------------------------------S-O-S-C-F--------------------------------------
Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec)
--------------------------------------------------------------------------------------
5 -639.8831458709080380 -1.60e-03 3.71e-05 1.58e-03 1.56e-03 1.5
*** Restarting incremental Fock matrix formation ***
6 -639.8831514662972495 -5.60e-06 4.22e-05 1.38e-03 1.89e-04 1.7
7 -639.8831438984611850 7.57e-06 3.30e-05 1.17e-03 5.13e-04 1.4
8 -639.8831528164325846 -8.92e-06 2.07e-05 6.23e-04 8.29e-05 1.3
9 -639.8831510949157746 1.72e-06 1.48e-05 4.36e-04 1.77e-04 1.3
10 -639.8831531981140870 -2.10e-06 4.92e-06 1.50e-04 2.10e-05 1.5
11 -639.8831530977433886 1.00e-07 3.60e-06 1.19e-04 5.78e-05 1.5
12 -639.8831532138544844 -1.16e-07 1.30e-06 6.13e-05 6.59e-06 1.5
13 -639.8831532123999750 1.45e-09 8.59e-07 4.52e-05 1.25e-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 : -639.88315322091194 Eh -17412.10581 eV
Components:
Nuclear Repulsion : 809.90133632262973 Eh 22038.53578 eV
Electronic Energy : -1449.78448954354167 Eh -39450.64159 eV
One Electron Energy: -2478.01980924080635 Eh -67430.34710 eV
Two Electron Energy: 1028.23531969726469 Eh 27979.70551 eV
Virial components:
Potential Energy : -1273.62228452526801 Eh -34657.02429 eV
Kinetic Energy : 633.73913130435608 Eh 17244.91848 eV
Virial Ratio : 2.00969487540388
DFT components:
N(Alpha) : 47.000010392368 electrons
N(Beta) : 47.000010392368 electrons
N(Total) : 94.000020784736 electrons
E(X) : -81.758645438229 Eh
E(C) : -3.207469092820 Eh
E(XC) : -84.966114531049 Eh
---------------
SCF CONVERGENCE
---------------
Last Energy change ... -1.4545e-09 Tolerance : 1.0000e-08
Last MAX-Density change ... 4.5150e-05 Tolerance : 1.0000e-07
Last RMS-Density change ... 8.5904e-07 Tolerance : 5.0000e-09
Last DIIS Error ... 1.5550e-03 Tolerance : 5.0000e-07
Last Orbital Gradient ... 1.2452e-05 Tolerance : 1.0000e-05
Last Orbital Rotation ... 3.0070e-05 Tolerance : 1.0000e-05
Total SCF time: 0 days 0 hours 0 min 21 sec
Finished LeanSCF after 21.6 sec
Maximum memory used throughout the entire LEANSCF-calculation: 24.6 MB
-------------------------------------------------------------------------------
DFT DISPERSION CORRECTION
DFTD4 V3.4.0
-------------------------------------------------------------------------------
------------------------- ----------------
Dispersion correction -0.025503005
------------------------- ----------------
------------------------- --------------------
FINAL SINGLE POINT ENERGY -639.908656225819
------------------------- --------------------
------------------------------------------------------------------------------
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 ( 9.0 sec)
Dispersion correction ... done ( 0.0 sec)
-------------------
DISPERSION GRADIENT
-------------------
1 N : 0.000329538 0.000253101 -0.000049268
2 C : 0.000353647 -0.000145112 -0.000039006
3 N : 0.000135629 -0.000412896 -0.000101416
4 C : 0.000030377 0.000446698 0.000021359
5 C : -0.000378822 0.000136403 0.000037731
6 C : -0.000462249 -0.000060329 0.000031832
7 N : -0.000385942 0.000029491 0.000045702
8 C : -0.000275541 -0.000014546 0.000029030
9 N : -0.000442167 -0.000181005 0.000010984
10 C : 0.000107154 -0.000547786 -0.000012406
11 O : 0.000436145 -0.000203277 -0.000024202
12 O : 0.000005825 0.000502106 0.000036010
13 H : 0.000064949 0.000072875 -0.000013221
14 C : 0.000419387 0.000281340 -0.000020088
15 H : -0.000090816 -0.000014508 0.000010467
16 H : 0.000028686 -0.000101181 -0.000017927
17 H : 0.000012573 -0.000125633 -0.000017929
18 H : 0.000032806 -0.000129311 0.000036279
19 H : 0.000094616 0.000038459 -0.000020563
20 H : 0.000101737 0.000060149 0.000030899
21 H : -0.000117530 0.000114964 0.000025734
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 ... 0.0016532305
RMS gradient ... 0.0002082875
MAX gradient ... 0.0005477863
------------------
CARTESIAN GRADIENT
------------------
1 N : 0.012679860 0.012244327 -0.005400931
2 C : -0.003805143 0.003113763 0.008452583
3 N : 0.003715841 -0.013227244 -0.015304521
4 C : -0.004917325 -0.003961478 0.003269488
5 C : -0.003692872 0.001935231 0.001025715
6 C : 0.005261198 0.003697775 0.005640982
7 N : 0.007519551 -0.005891872 -0.001861947
8 C : -0.015498996 0.002667440 0.002264136
9 N : 0.000098002 -0.000497903 -0.000208779
10 C : -0.002106631 0.000725757 0.006023064
11 O : -0.002188590 0.000648051 -0.000426611
12 O : 0.001990627 -0.003199707 -0.000809061
13 H : 0.003202087 -0.000699661 -0.001624294
14 C : -0.000177797 -0.000274938 0.003432402
15 H : 0.001370930 -0.003467605 -0.000604242
16 H : -0.001375255 -0.000741277 -0.000523278
17 H : 0.001796553 -0.001667666 -0.000538484
18 H : -0.000410048 -0.000400725 -0.001418927
19 H : 0.000110453 0.002500704 -0.000948319
20 H : -0.000982329 -0.000179852 -0.001140059
21 H : -0.002590117 0.006676878 0.000701082
Difference to translation invariance:
: 0.0000000000 -0.0000000000 -0.0000000000
Difference to rotation invariance:
: -0.0000855406 0.0000355468 -0.0001769907
Norm of the Cartesian gradient ... 0.0390099123
RMS gradient ... 0.0049147870
MAX gradient ... 0.0154989959
-------
TIMINGS
-------
Total SCF gradient time .... 11.665 sec
Densities .... 0.001 sec ( 0.0%)
One electron gradient .... 0.441 sec ( 3.8%)
RI-J Coulomb gradient .... 2.149 sec ( 18.4%)
XC gradient .... 9.046 sec ( 77.5%)
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 .... -639.908656226 Eh
Current gradient norm .... 0.039009912 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 .... 0.967322719
Lowest eigenvalues of augmented Hessian:
-0.004008476 0.013558530 0.014120293 0.016777804 0.016813247
Length of the computed step .... 0.262113491
The final length of the internal step .... 0.262113491
Converting the step to Cartesian space:
Initial RMS(Int)= 0.0255796575
Transforming coordinates:
Iter 0: RMS(Cart)= 0.0311899032 RMS(Int)= 0.8666811997
done
Storing new coordinates .... done
The predicted energy change is .... -0.002141936
Previously predicted energy change .... -0.019901658
Actually observed energy change .... -0.021647413
Ratio of predicted to observed change .... 1.087719083
New trust radius .... 0.450000000
.--------------------.
----------------------|Geometry convergence|-------------------------
Item value Tolerance Converged
---------------------------------------------------------------------
Energy change -0.0216474129 0.0000050000 NO
RMS gradient 0.0028434298 0.0001000000 NO
MAX gradient 0.0088947197 0.0003000000 NO
RMS step 0.0255796575 0.0020000000 NO
MAX step 0.0894985378 0.0040000000 NO
-------------------------------------------------------------------------
........................................................
Max(Bonds) 0.0175 Max(Angles) 2.03
Max(Dihed) 5.13 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) 1.4250 0.005990 -0.0088 1.4162
2. B(N 2,C 1) 1.4193 0.007683 -0.0116 1.4077
3. B(C 3,N 0) 1.4298 0.003481 -0.0046 1.4252
4. B(C 4,C 3) 1.4421 0.003165 -0.0041 1.4380
5. B(C 5,C 4) 1.3923 0.000844 -0.0011 1.3912
6. B(C 5,N 2) 1.3894 0.006152 -0.0088 1.3806
7. B(N 6,C 4) 1.3807 0.003007 -0.0043 1.3764
8. B(C 7,N 6) 1.3716 0.005314 -0.0066 1.3650
9. B(N 8,C 7) 1.3394 0.004638 -0.0056 1.3338
10. B(N 8,C 5) 1.3679 0.005045 -0.0066 1.3613
11. B(C 9,N 2) 1.4595 0.002292 -0.0039 1.4556
12. B(O 10,C 1) 1.2234 -0.002268 0.0014 1.2248
13. B(O 11,C 3) 1.2282 -0.003329 0.0023 1.2305
14. B(C 13,H 12) 1.1032 -0.000674 0.0013 1.1045
15. B(C 13,N 0) 1.4589 0.002533 -0.0045 1.4544
16. B(H 14,C 7) 1.0953 -0.000955 0.0018 1.0971
17. B(H 15,C 9) 1.1038 -0.000486 0.0010 1.1048
18. B(H 16,C 9) 1.1034 -0.000652 0.0013 1.1047
19. B(H 17,C 9) 1.1081 -0.001328 0.0026 1.1106
20. B(H 18,C 13) 1.1034 -0.000476 0.0009 1.1043
21. B(H 19,C 13) 1.1072 -0.001428 0.0027 1.1099
22. B(H 20,N 6) 1.0303 0.007184 -0.0175 1.0128
23. A(C 1,N 0,C 13) 116.32 0.003523 -0.48 115.84
24. A(C 1,N 0,C 3) 124.44 -0.008895 2.03 126.47
25. A(C 3,N 0,C 13) 117.87 0.005148 -0.81 117.06
26. A(N 2,C 1,O 10) 120.50 -0.003840 0.75 121.25
27. A(N 0,C 1,N 2) 118.31 0.006749 -1.18 117.13
28. A(N 0,C 1,O 10) 121.08 -0.002975 0.62 121.70
29. A(C 1,N 2,C 9) 118.19 0.004616 -0.03 118.16
30. A(C 5,N 2,C 9) 119.55 -0.000306 0.92 120.48
31. A(C 1,N 2,C 5) 117.07 -0.005384 1.77 118.83
32. A(N 0,C 3,C 4) 111.79 0.006127 -0.96 110.83
33. A(C 4,C 3,O 11) 126.59 -0.000818 0.12 126.71
34. A(N 0,C 3,O 11) 121.61 -0.005310 0.85 122.46
35. A(C 3,C 4,N 6) 131.05 0.000174 -0.07 130.97
36. A(C 3,C 4,C 5) 123.92 -0.001158 0.20 124.13
37. A(C 5,C 4,N 6) 105.03 0.000984 -0.13 104.90
38. A(N 2,C 5,C 4) 121.92 0.002094 -0.42 121.49
39. A(C 4,C 5,N 8) 111.10 -0.002567 0.52 111.62
40. A(N 2,C 5,N 8) 126.93 0.000458 -0.04 126.88
41. A(C 4,N 6,H 20) 124.17 -0.001842 0.35 124.52
42. A(C 4,N 6,C 7) 107.21 0.003035 -0.55 106.65
43. A(C 7,N 6,H 20) 128.62 -0.001193 0.21 128.83
44. A(N 6,C 7,N 8) 111.68 -0.006003 1.05 112.73
45. A(N 8,C 7,H 14) 123.59 -0.000782 0.25 123.84
46. A(N 6,C 7,H 14) 124.73 0.006785 -1.30 123.43
47. A(C 5,N 8,C 7) 104.99 0.004551 -0.88 104.11
48. A(H 16,C 9,H 17) 109.16 -0.001604 0.23 109.39
49. A(H 15,C 9,H 17) 108.54 0.000208 -0.11 108.43
50. A(N 2,C 9,H 17) 111.87 0.000847 -0.29 111.58
51. A(H 15,C 9,H 16) 109.34 -0.002374 0.77 110.11
52. A(N 2,C 9,H 16) 108.77 0.002293 -0.50 108.28
53. A(N 2,C 9,H 15) 109.12 0.000529 -0.06 109.06
54. A(N 0,C 13,H 18) 109.49 0.001827 -0.34 109.15
55. A(N 0,C 13,H 12) 109.05 0.003334 -0.71 108.34
56. A(H 18,C 13,H 19) 108.74 0.000378 -0.18 108.56
57. A(H 12,C 13,H 19) 109.03 -0.000747 0.00 109.03
58. A(N 0,C 13,H 19) 111.20 -0.001154 0.13 111.33
59. A(H 12,C 13,H 18) 109.30 -0.003740 1.14 110.44
60. D(O 10,C 1,N 0,C 3) -165.70 0.000169 -1.75 -167.44
61. D(N 2,C 1,N 0,C 3) 18.05 0.001454 -4.45 13.61
62. D(O 10,C 1,N 0,C 13) 0.63 -0.000089 1.52 2.15
63. D(N 2,C 1,N 0,C 13) -175.62 0.001196 -1.18 -176.80
64. D(C 9,N 2,C 1,N 0) -172.60 0.000328 -0.92 -173.51
65. D(C 9,N 2,C 1,O 10) 11.13 0.001574 -3.60 7.53
66. D(C 5,N 2,C 1,O 10) 165.58 -0.001013 2.44 168.03
67. D(C 5,N 2,C 1,N 0) -18.15 -0.002260 5.13 -13.02
68. D(O 11,C 3,N 0,C 13) 5.40 0.000683 -2.09 3.31
69. D(O 11,C 3,N 0,C 1) 171.52 0.000180 1.28 172.80
70. D(C 4,C 3,N 0,C 1) -9.11 0.000187 1.52 -7.59
71. D(C 4,C 3,N 0,C 13) -175.24 0.000691 -1.85 -177.08
72. D(N 6,C 4,C 3,N 0) -178.90 0.000278 -0.53 -179.43
73. D(C 5,C 4,C 3,O 11) -179.27 0.000225 0.26 -179.01
74. D(C 5,C 4,C 3,N 0) 1.40 0.000248 -0.01 1.39
75. D(N 6,C 4,C 3,O 11) 0.43 0.000255 -0.26 0.17
76. D(N 8,C 5,C 4,N 6) -0.09 -0.000209 0.35 0.26
77. D(N 2,C 5,C 4,N 6) 177.25 -0.000528 1.36 178.61
78. D(N 2,C 5,C 4,C 3) -2.98 -0.000505 0.95 -2.03
79. D(N 8,C 5,N 2,C 9) -17.65 -0.001255 3.80 -13.85
80. D(N 8,C 5,N 2,C 1) -171.74 0.000089 -1.99 -173.73
81. D(N 8,C 5,C 4,C 3) 179.68 -0.000186 -0.05 179.62
82. D(C 4,C 5,N 2,C 9) 165.45 -0.000810 2.59 168.03
83. D(C 4,C 5,N 2,C 1) 11.36 0.000534 -3.20 8.16
84. D(H 20,N 6,C 4,C 5) -179.61 0.000164 -0.43 -180.04
85. D(H 20,N 6,C 4,C 3) 0.65 0.000143 0.02 0.67
86. D(C 7,N 6,C 4,C 5) 0.16 0.000167 -0.34 -0.18
87. D(C 7,N 6,C 4,C 3) -179.58 0.000146 0.11 -179.47
88. D(H 14,C 7,N 6,C 4) 179.95 0.000023 -0.07 179.89
89. D(N 8,C 7,N 6,H 20) 179.57 -0.000054 0.30 179.87
90. D(N 8,C 7,N 6,C 4) -0.19 -0.000056 0.21 0.02
91. D(H 14,C 7,N 6,H 20) -0.29 0.000024 0.02 -0.27
92. D(C 5,N 8,C 7,H 14) 179.99 -0.000137 0.28 180.27
93. D(C 5,N 8,C 7,N 6) 0.13 -0.000072 0.01 0.14
94. D(C 7,N 8,C 5,C 4) -0.02 0.000170 -0.23 -0.25
95. D(C 7,N 8,C 5,N 2) -177.20 0.000462 -1.29 -178.49
96. D(H 17,C 9,N 2,C 1) 70.37 -0.001113 2.46 72.83
97. D(H 16,C 9,N 2,C 5) 37.23 0.002882 -4.28 32.96
98. D(H 16,C 9,N 2,C 1) -168.96 -0.001049 2.22 -166.75
99. D(H 15,C 9,N 2,C 5) 156.45 0.001669 -3.68 152.77
100. D(H 15,C 9,N 2,C 1) -49.75 -0.002263 2.82 -46.93
101. D(H 19,C 13,N 0,C 1) -80.76 0.000507 -0.63 -81.40
102. D(H 18,C 13,N 0,C 3) -153.32 -0.000794 2.58 -150.74
103. D(H 18,C 13,N 0,C 1) 39.43 0.001441 -1.00 38.43
104. D(H 12,C 13,N 0,C 3) -33.77 -0.002247 3.33 -30.44
105. D(H 12,C 13,N 0,C 1) 158.98 -0.000012 -0.25 158.73
----------------------------------------------------------------------------
Geometry step timings:
Preparation and reading OPT file: 0.000 s ( 0.912 %)
Internal coordinates : 0.000 s ( 0.822 %)
B/P matrices and projection : 0.003 s (57.723 %)
Hessian update/contruction : 0.000 s ( 7.329 %)
Making the step : 0.001 s (17.912 %)
Converting the step to Cartesian: 0.000 s ( 2.074 %)
Storing new data : 0.000 s ( 0.769 %)
Checking convergence : 0.000 s ( 0.983 %)
Final printing : 0.001 s (11.459 %)
Total time : 0.006 s
Time for energy+gradient : 34.993 s
Time for complete geometry iter : 35.025 s
*************************************************************
* GEOMETRY OPTIMIZATION CYCLE 3 *
*************************************************************
---------------------------------
CARTESIAN COORDINATES (ANGSTROEM)
---------------------------------
N 1.534704 0.663288 -0.191477
C 1.696620 -0.743545 -0.210645
N 0.525837 -1.522105 -0.280538
C 0.319439 1.372350 0.035123
C -0.798545 0.469020 0.078567
C -0.691383 -0.911719 -0.052722
N -2.142447 0.703886 0.260796
C -2.760220 -0.512867 0.227228
N -1.906180 -1.519512 0.036066
C 0.657736 -2.966497 -0.157705
O 2.805132 -1.263950 -0.188376
O 0.282286 2.595655 0.163077
H 2.529141 2.458240 -0.558802
C 2.763017 1.442104 -0.194416
H -3.842669 -0.644646 0.347501
H 1.478730 -3.310859 -0.811827
H -0.295771 -3.429068 -0.469486
H 0.889686 -3.268236 0.885662
H 3.499613 0.954773 -0.857373
H 3.197577 1.514500 0.824343
H -2.552555 1.621009 0.389355
----------------------------
CARTESIAN COORDINATES (A.U.)
----------------------------
NO LB ZA FRAG MASS X Y Z
0 N 7.0000 0 14.007 2.900170 1.253432 -0.361838
1 C 6.0000 0 12.011 3.206147 -1.405096 -0.398061
2 N 7.0000 0 14.007 0.993688 -2.876362 -0.530141
3 C 6.0000 0 12.011 0.603652 2.593366 0.066374
4 C 6.0000 0 12.011 -1.509031 0.886319 0.148471
5 C 6.0000 0 12.011 -1.306524 -1.722900 -0.099630
6 N 7.0000 0 14.007 -4.048637 1.330152 0.492834
7 C 6.0000 0 12.011 -5.216060 -0.969179 0.429398
8 N 7.0000 0 14.007 -3.602159 -2.871461 0.068154
9 C 6.0000 0 12.011 1.242940 -5.605867 -0.298019
10 O 8.0000 0 15.999 5.300932 -2.388519 -0.355979
11 O 8.0000 0 15.999 0.533444 4.905077 0.308170
12 H 1.0000 0 1.008 4.779384 4.645401 -1.055983
13 C 6.0000 0 12.011 5.221346 2.725182 -0.367393
14 H 1.0000 0 1.008 -7.261591 -1.218205 0.656683
15 H 1.0000 0 1.008 2.794395 -6.256618 -1.534131
16 H 1.0000 0 1.008 -0.558927 -6.479999 -0.887200
17 H 1.0000 0 1.008 1.681262 -6.176071 1.673659
18 H 1.0000 0 1.008 6.613310 1.804260 -1.620201
19 H 1.0000 0 1.008 6.042545 2.861990 1.557782
20 H 1.0000 0 1.008 -4.823631 3.063264 0.735774
--------------------------------
INTERNAL COORDINATES (ANGSTROEM)
--------------------------------
N 0 0 0 0.000000000000 0.00000000 0.00000000
C 1 0 0 1.416249271034 0.00000000 0.00000000
N 2 1 0 1.407754949031 117.06257403 0.00000000
C 1 2 3 1.425126459798 126.43277206 13.61562161
C 4 1 2 1.437978174444 110.80754160 352.52360137
C 3 2 1 1.380613984861 118.72047657 346.96424329
N 5 4 1 1.376387172442 130.98978164 180.54938017
C 7 5 4 1.365012615989 106.65053745 180.56556421
N 8 7 5 1.333889249725 112.73424765 0.02699308
C 3 2 1 1.455593886944 117.98521647 186.42971305
O 2 1 3 1.224792372620 121.68806247 178.90377103
O 4 1 2 1.230539332746 122.47271169 172.87433836
H 1 2 3 2.084631729152 142.97689033 200.89557060
C 13 1 2 1.104539966085 41.47462423 327.24939714
H 8 7 5 1.097053537493 123.43085069 179.88082394
H 10 3 2 1.104759075835 109.06763029 313.03255759
H 10 3 2 1.104696499494 108.26899669 193.21906754
H 10 3 2 1.110613681360 111.57989272 72.81178668
H 14 13 1 1.104344792901 110.43550588 119.49957302
H 14 13 1 1.109933843011 109.00765094 238.70936067
H 7 5 4 1.012833354956 124.51871501 0.69707926
---------------------------
INTERNAL COORDINATES (A.U.)
---------------------------
N 0 0 0 0.000000000000 0.00000000 0.00000000
C 1 0 0 2.676323259620 0.00000000 0.00000000
N 2 1 0 2.660271317340 117.06257403 0.00000000
C 1 2 3 2.693098715224 126.43277206 13.61562161
C 4 1 2 2.717384936255 110.80754160 352.52360137
C 3 2 1 2.608982328048 118.72047657 346.96424329
N 5 4 1 2.600994810158 130.98978164 180.54938017
C 7 5 4 2.579500013566 106.65053745 180.56556421
N 8 7 5 2.520685374961 112.73424765 0.02699308
C 3 2 1 2.750673808535 117.98521647 186.42971305
O 2 1 3 2.314522155167 121.68806247 178.90377103
O 4 1 2 2.325382335908 122.47271169 172.87433836
H 1 2 3 3.939383058180 142.97689033 200.89557060
C 13 1 2 2.087278039872 41.47462423 327.24939714
H 8 7 5 2.073130740111 123.43085069 179.88082394
H 10 3 2 2.087692097293 109.06763029 313.03255759
H 10 3 2 2.087573845146 108.26899669 193.21906754
H 10 3 2 2.098755698357 111.57989272 72.81178668
H 14 13 1 2.086909216004 110.43550588 119.49957302
H 14 13 1 2.097470990061 109.00765094 238.70936067
H 7 5 4 1.913977660167 124.51871501 0.69707926
------------------------------------------------------------------------------
___
/ \ - 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 ... 4620
Total number of primitive shell pairs ... 19499
Primitive shell pairs kept ... 11815
la=0 lb=0: 1351 shell pairs
la=1 lb=0: 1656 shell pairs
la=1 lb=1: 539 shell pairs
la=2 lb=0: 606 shell pairs
la=2 lb=1: 388 shell pairs
la=2 lb=2: 80 shell pairs
Checking whether 4 symmetric matrices of dimension 222 fit in memory
:Max Core in MB = 4096.00
MB in use = 9.67
MB left = 4086.33
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= 812.537253466044 Eh
Diagonalization of the overlap matrix:
Smallest eigenvalue ... 6.068e-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 ... 103841
Total number of batches ... 1633
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: 44.2 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: 16.0 MB
----------------------------------------D-I-I-S--------------------------------------------
Iteration Energy (Eh) Delta-E RMSDP MaxDP DIISErr Damp Time(sec)
-------------------------------------------------------------------------------------------
*** Starting incremental Fock matrix formation ***
1 -639.8828513543199961 0.00e+00 1.98e-04 3.95e-03 1.63e-02 0.700 1.9
2 -639.8836212796842347 -7.70e-04 1.79e-04 3.70e-03 1.24e-02 0.700 1.7
***Turning on AO-DIIS***
3 -639.8842037882208160 -5.83e-04 1.35e-04 2.76e-03 9.07e-03 0.700 1.7
4 -639.8846117130630091 -4.08e-04 3.29e-04 6.58e-03 6.42e-03 0.000 1.7
*** Initializing SOSCF ***
---------------------------------------S-O-S-C-F--------------------------------------
Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec)
--------------------------------------------------------------------------------------
5 -639.8855640081823140 -9.52e-04 1.49e-05 4.81e-04 3.54e-04 1.7
*** Restarting incremental Fock matrix formation ***
6 -639.8855644026815526 -3.94e-07 2.23e-05 1.10e-03 1.20e-04 1.8
7 -639.8855624783208214 1.92e-06 1.59e-05 8.46e-04 3.15e-04 1.3
8 -639.8855648226118547 -2.34e-06 6.89e-06 2.11e-04 2.36e-05 1.3
9 -639.8855647171152441 1.05e-07 5.10e-06 1.93e-04 6.78e-05 1.3
10 -639.8855648504453484 -1.33e-07 3.90e-06 1.26e-04 1.85e-05 1.2
11 -639.8855648155621338 3.49e-08 2.50e-06 6.60e-05 2.42e-05 1.4
12 -639.8855648643267386 -4.88e-08 8.22e-07 3.88e-05 4.26e-06 1.5
13 -639.8855648562142733 8.11e-09 5.79e-07 2.59e-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 : -639.88556485919969 Eh -17412.17144 eV
Components:
Nuclear Repulsion : 812.53725346604381 Eh 22110.26273 eV
Electronic Energy : -1452.42281832524350 Eh -39522.43417 eV
One Electron Energy: -2483.18535540629910 Eh -67570.90876 eV
Two Electron Energy: 1030.76253708105560 Eh 28048.47459 eV
Virial components:
Potential Energy : -1273.76730734522607 Eh -34660.97056 eV
Kinetic Energy : 633.88174248602650 Eh 17248.79913 eV
Virial Ratio : 2.00947151806207
DFT components:
N(Alpha) : 47.000007860084 electrons
N(Beta) : 47.000007860084 electrons
N(Total) : 94.000015720168 electrons
E(X) : -81.794066281252 Eh
E(C) : -3.210959116019 Eh
E(XC) : -85.005025397271 Eh
---------------
SCF CONVERGENCE
---------------
Last Energy change ... -8.1125e-09 Tolerance : 1.0000e-08
Last MAX-Density change ... 2.5871e-05 Tolerance : 1.0000e-07
Last RMS-Density change ... 5.7877e-07 Tolerance : 5.0000e-09
Last DIIS Error ... 3.5356e-04 Tolerance : 5.0000e-07
Last Orbital Gradient ... 1.0735e-05 Tolerance : 1.0000e-05
Last Orbital Rotation ... 2.4254e-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: 24.7 MB
-------------------------------------------------------------------------------
DFT DISPERSION CORRECTION
DFTD4 V3.4.0
-------------------------------------------------------------------------------
------------------------- ----------------
Dispersion correction -0.025604403
------------------------- ----------------
------------------------- --------------------
FINAL SINGLE POINT ENERGY -639.911169262094
------------------------- --------------------
------------------------------------------------------------------------------
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 ( 9.2 sec)
Dispersion correction ... done ( 0.0 sec)
-------------------
DISPERSION GRADIENT
-------------------
1 N : 0.000327293 0.000250269 -0.000041784
2 C : 0.000347477 -0.000147603 -0.000040354
3 N : 0.000133803 -0.000410897 -0.000084416
4 C : 0.000031037 0.000445417 0.000021391
5 C : -0.000430301 0.000102822 0.000040039
6 C : -0.000638659 0.000007464 0.000058511
7 N : -0.000356111 -0.000010132 0.000035075
8 C : -0.000070929 -0.000017459 0.000001879
9 N : -0.000441067 -0.000183141 0.000010376
10 C : 0.000104917 -0.000544850 -0.000014499
11 O : 0.000435984 -0.000202584 -0.000028510
12 O : 0.000009171 0.000504580 0.000035282
13 H : 0.000063480 0.000074182 -0.000012595
14 C : 0.000419517 0.000282856 -0.000023168
15 H : -0.000086294 -0.000013468 0.000009219
16 H : 0.000029888 -0.000101599 -0.000018547
17 H : 0.000012167 -0.000126269 -0.000017389
18 H : 0.000032276 -0.000128761 0.000035398
19 H : 0.000095647 0.000037867 -0.000021799
20 H : 0.000102403 0.000059927 0.000030498
21 H : -0.000121699 0.000121377 0.000025394
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 ... 0.0016889889
RMS gradient ... 0.0002127926
MAX gradient ... 0.0006386594
------------------
CARTESIAN GRADIENT
------------------
1 N : 0.004677157 0.003625005 -0.003076439
2 C : -0.000634758 0.001893730 0.001707484
3 N : 0.000006351 -0.004476341 -0.009005462
4 C : -0.001269447 -0.002516985 0.001815305
5 C : -0.004107014 -0.000287801 0.000365098
6 C : -0.001569009 0.001565307 0.004583048
7 N : 0.000850239 0.005465747 0.000462270
8 C : 0.000467674 0.002726062 -0.000016822
9 N : 0.001038537 0.000684420 -0.000536579
10 C : -0.000414579 0.002415769 0.004224337
11 O : -0.000932419 0.000056923 0.001518772
12 O : 0.000329532 0.000126009 0.000073869
13 H : 0.001066408 -0.000061517 -0.001463110
14 C : -0.003029051 -0.002239346 0.002527994
15 H : 0.000459829 -0.002205210 -0.000179724
16 H : -0.000437144 -0.000294175 -0.000656042
17 H : 0.000362131 -0.000525109 -0.000812610
18 H : 0.000029433 -0.000346373 0.000136006
19 H : -0.000141715 0.000777034 -0.000944318
20 H : -0.000283436 -0.000018519 0.000277491
21 H : 0.003531282 -0.006364631 -0.001000568
Difference to translation invariance:
: -0.0000000000 -0.0000000000 -0.0000000000
Difference to rotation invariance:
: -0.0000820337 0.0000704082 -0.0002582082
Norm of the Cartesian gradient ... 0.0189936427
RMS gradient ... 0.0023929740
MAX gradient ... 0.0090054625
-------
TIMINGS
-------
Total SCF gradient time .... 11.973 sec
Densities .... 0.001 sec ( 0.0%)
One electron gradient .... 0.438 sec ( 3.7%)
RI-J Coulomb gradient .... 2.341 sec ( 19.6%)
XC gradient .... 9.159 sec ( 76.5%)
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 .... -639.911169262 Eh
Current gradient norm .... 0.018993643 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 .... 0.958438419
Lowest eigenvalues of augmented Hessian:
-0.001703260 0.013322635 0.014111808 0.014858120 0.016812315
Length of the computed step .... 0.297671169
The final length of the internal step .... 0.297671169
Converting the step to Cartesian space:
Initial RMS(Int)= 0.0290497316
Transforming coordinates:
Iter 0: RMS(Cart)= 0.0370965238 RMS(Int)= 0.0292453295
Iter 5: RMS(Cart)= 0.0000000089 RMS(Int)= 0.0000000057
done
Storing new coordinates .... done
The predicted energy change is .... -0.000927091
Previously predicted energy change .... -0.002141936
Actually observed energy change .... -0.002513036
Ratio of predicted to observed change .... 1.173254391
New trust radius .... 0.675000000
.--------------------.
----------------------|Geometry convergence|-------------------------
Item value Tolerance Converged
---------------------------------------------------------------------
Energy change -0.0025130363 0.0000050000 NO
RMS gradient 0.0011808781 0.0001000000 NO
MAX gradient 0.0073216914 0.0003000000 NO
RMS step 0.0290497316 0.0020000000 NO
MAX step 0.1038483223 0.0040000000 NO
-------------------------------------------------------------------------
........................................................
Max(Bonds) 0.0082 Max(Angles) 1.38
Max(Dihed) 5.95 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) 1.4162 0.000083 -0.0033 1.4130
2. B(N 2,C 1) 1.4078 0.001266 -0.0064 1.4014
3. B(C 3,N 0) 1.4251 0.000092 -0.0014 1.4237
4. B(C 4,C 3) 1.4380 -0.000450 -0.0007 1.4373
5. B(C 5,C 4) 1.3911 -0.001199 0.0005 1.3916
6. B(C 5,N 2) 1.3806 0.000567 -0.0047 1.3759
7. B(N 6,C 4) 1.3764 -0.003978 0.0027 1.3791
8. B(C 7,N 6) 1.3650 -0.000284 -0.0021 1.3629
9. B(N 8,C 7) 1.3339 -0.000926 -0.0014 1.3325
10. B(N 8,C 5) 1.3613 -0.002489 0.0001 1.3614
11. B(C 9,N 2) 1.4556 -0.001039 -0.0002 1.4554
12. B(O 10,C 1) 1.2248 -0.000841 0.0009 1.2257
13. B(O 11,C 3) 1.2305 0.000123 0.0008 1.2313
14. B(C 13,H 12) 1.1045 0.000202 0.0002 1.1047
15. B(C 13,N 0) 1.4544 -0.002844 0.0025 1.4569
16. B(H 14,C 7) 1.0971 -0.000208 0.0009 1.0980
17. B(H 15,C 9) 1.1048 0.000157 0.0002 1.1050
18. B(H 16,C 9) 1.1047 0.000135 0.0003 1.1050
19. B(H 17,C 9) 1.1106 0.000227 0.0007 1.1113
20. B(H 18,C 13) 1.1043 0.000127 0.0002 1.1046
21. B(H 19,C 13) 1.1099 0.000144 0.0009 1.1108
22. B(H 20,N 6) 1.0128 -0.007322 0.0082 1.0210
23. A(C 1,N 0,C 13) 115.81 0.000547 -0.14 115.67
24. A(C 1,N 0,C 3) 126.43 -0.001975 1.30 127.74
25. A(C 3,N 0,C 13) 117.01 0.001301 -0.40 116.61
26. A(N 2,C 1,O 10) 121.24 -0.001082 0.40 121.64
27. A(N 0,C 1,N 2) 117.06 0.001504 -0.82 116.24
28. A(N 0,C 1,O 10) 121.69 -0.000413 0.26 121.95
29. A(C 1,N 2,C 9) 117.99 0.001123 0.43 118.41
30. A(C 5,N 2,C 9) 120.31 -0.000242 1.02 121.33
31. A(C 1,N 2,C 5) 118.72 -0.001498 1.38 120.10
32. A(N 0,C 3,C 4) 110.81 0.001237 -0.50 110.31
33. A(C 4,C 3,O 11) 126.72 -0.000244 0.06 126.78
34. A(N 0,C 3,O 11) 122.47 -0.000992 0.44 122.91
35. A(C 3,C 4,N 6) 130.99 -0.000539 0.08 131.07
36. A(C 3,C 4,C 5) 124.11 -0.000048 0.08 124.19
37. A(C 5,C 4,N 6) 104.90 0.000585 -0.16 104.73
38. A(N 2,C 5,C 4) 121.49 0.000591 -0.35 121.14
39. A(C 4,C 5,N 8) 111.61 0.000217 0.22 111.83
40. A(N 2,C 5,N 8) 126.88 -0.000813 0.17 127.05
41. A(C 4,N 6,H 20) 124.52 -0.000496 0.22 124.74
42. A(C 4,N 6,C 7) 106.65 -0.000208 -0.16 106.49
43. A(C 7,N 6,H 20) 128.83 0.000703 -0.06 128.77
44. A(N 6,C 7,N 8) 112.73 -0.000136 0.40 113.14
45. A(N 8,C 7,H 14) 123.83 -0.002267 0.53 124.36
46. A(N 6,C 7,H 14) 123.43 0.002403 -0.93 122.50
47. A(C 5,N 8,C 7) 104.11 -0.000458 -0.30 103.81
48. A(H 16,C 9,H 17) 109.37 -0.000388 0.07 109.44
49. A(H 15,C 9,H 17) 108.44 0.000350 -0.17 108.27
50. A(N 2,C 9,H 17) 111.58 0.000603 -0.31 111.27
51. A(H 15,C 9,H 16) 110.11 -0.000949 0.66 110.77
52. A(N 2,C 9,H 16) 108.27 0.000309 -0.23 108.04
53. A(N 2,C 9,H 15) 109.07 0.000048 0.00 109.07
54. A(N 0,C 13,H 18) 109.16 0.000143 -0.10 109.06
55. A(N 0,C 13,H 12) 108.33 0.001034 -0.45 107.88
56. A(H 18,C 13,H 19) 108.58 0.000629 -0.29 108.30
57. A(H 12,C 13,H 19) 109.01 0.000053 -0.13 108.88
58. A(N 0,C 13,H 19) 111.33 -0.000339 0.01 111.34
59. A(H 12,C 13,H 18) 110.44 -0.001558 0.98 111.42
60. D(O 10,C 1,N 0,C 3) -167.48 0.001312 -5.55 -173.03
61. D(N 2,C 1,N 0,C 3) 13.62 0.000796 -3.98 9.64
62. D(O 10,C 1,N 0,C 13) 2.21 0.000613 -1.65 0.56
63. D(N 2,C 1,N 0,C 13) -176.70 0.000096 -0.07 -176.77
64. D(C 9,N 2,C 1,N 0) -173.57 0.000943 -2.70 -176.27
65. D(C 9,N 2,C 1,O 10) 7.52 0.000422 -1.13 6.40
66. D(C 5,N 2,C 1,O 10) 168.06 -0.001561 5.95 174.01
67. D(C 5,N 2,C 1,N 0) -13.04 -0.001040 4.38 -8.66
68. D(O 11,C 3,N 0,C 13) 3.30 0.000440 -2.11 1.18
69. D(O 11,C 3,N 0,C 1) 172.87 -0.000340 1.87 174.75
70. D(C 4,C 3,N 0,C 1) -7.48 -0.000182 1.61 -5.86
71. D(C 4,C 3,N 0,C 13) -177.06 0.000598 -2.38 -179.43
72. D(N 6,C 4,C 3,N 0) -179.45 -0.000082 -0.01 -179.47
73. D(C 5,C 4,C 3,O 11) -178.97 0.000208 -0.44 -179.41
74. D(C 5,C 4,C 3,N 0) 1.40 0.000045 -0.16 1.24
75. D(N 6,C 4,C 3,O 11) 0.18 0.000081 -0.30 -0.12
76. D(N 8,C 5,C 4,N 6) 0.25 0.000060 -0.10 0.15
77. D(N 2,C 5,C 4,N 6) 178.62 -0.000153 0.76 179.38
78. D(N 2,C 5,C 4,C 3) -2.05 -0.000259 0.87 -1.18
79. D(N 8,C 5,N 2,C 9) -13.81 -0.001395 5.19 -8.62
80. D(N 8,C 5,N 2,C 1) -173.88 0.000372 -1.82 -175.71
81. D(N 8,C 5,C 4,C 3) 179.59 -0.000046 0.01 179.59
82. D(C 4,C 5,N 2,C 9) 168.09 -0.001170 4.18 172.27
83. D(C 4,C 5,N 2,C 1) 8.02 0.000597 -2.83 5.18
84. D(H 20,N 6,C 4,C 5) 179.97 -0.000043 -0.00 179.97
85. D(H 20,N 6,C 4,C 3) 0.70 0.000068 -0.13 0.57
86. D(C 7,N 6,C 4,C 5) -0.16 -0.000057 0.10 -0.06
87. D(C 7,N 6,C 4,C 3) -179.43 0.000053 -0.02 -179.46
88. D(H 14,C 7,N 6,C 4) 179.88 -0.000024 0.01 179.89
89. D(N 8,C 7,N 6,H 20) 179.89 0.000025 0.06 179.95
90. D(N 8,C 7,N 6,C 4) 0.03 0.000042 -0.05 -0.03
91. D(H 14,C 7,N 6,H 20) -0.26 -0.000042 0.12 -0.14
92. D(C 5,N 8,C 7,H 14) -179.73 0.000053 -0.07 -179.80
93. D(C 5,N 8,C 7,N 6) 0.12 -0.000006 -0.02 0.11
94. D(C 7,N 8,C 5,C 4) -0.23 -0.000032 0.08 -0.15
95. D(C 7,N 8,C 5,N 2) -178.49 0.000166 -0.82 -179.32
96. D(H 17,C 9,N 2,C 1) 72.81 -0.000554 2.63 75.45
97. D(H 16,C 9,N 2,C 5) 33.01 0.001801 -4.99 28.02
98. D(H 16,C 9,N 2,C 1) -166.78 -0.000462 2.37 -164.41
99. D(H 15,C 9,N 2,C 5) 152.82 0.000865 -4.32 148.50
100. D(H 15,C 9,N 2,C 1) -46.97 -0.001397 3.04 -43.92
101. D(H 19,C 13,N 0,C 1) -81.37 0.000106 -0.31 -81.68
102. D(H 18,C 13,N 0,C 3) -150.81 -0.000208 3.15 -147.66
103. D(H 18,C 13,N 0,C 1) 38.49 0.000769 -0.73 37.75
104. D(H 12,C 13,N 0,C 3) -30.52 -0.001393 4.03 -26.49
105. D(H 12,C 13,N 0,C 1) 158.79 -0.000416 0.14 158.92
----------------------------------------------------------------------------
Geometry step timings:
Preparation and reading OPT file: 0.000 s ( 0.848 %)
Internal coordinates : 0.000 s ( 0.600 %)
B/P matrices and projection : 0.003 s (58.054 %)
Hessian update/contruction : 0.000 s ( 6.835 %)
Making the step : 0.001 s (17.573 %)
Converting the step to Cartesian: 0.000 s ( 2.155 %)
Storing new data : 0.000 s ( 0.724 %)
Checking convergence : 0.000 s ( 0.971 %)
Final printing : 0.001 s (12.239 %)
Total time : 0.006 s
Time for energy+gradient : 34.956 s
Time for complete geometry iter : 35.025 s
*************************************************************
* GEOMETRY OPTIMIZATION CYCLE 4 *
*************************************************************
---------------------------------
CARTESIAN COORDINATES (ANGSTROEM)
---------------------------------
N 1.531708 0.651358 -0.148281
C 1.703989 -0.750619 -0.179187
N 0.532207 -1.519046 -0.207378
C 0.320888 1.373930 0.046657
C -0.796765 0.471319 0.085772
C -0.689160 -0.911890 -0.024437
N -2.146486 0.706863 0.242395
C -2.757267 -0.511170 0.216841
N -1.903868 -1.521608 0.054611
C 0.663206 -2.967707 -0.157033
O 2.814181 -1.267575 -0.230495
O 0.282509 2.600320 0.150139
H 2.496055 2.452473 -0.544289
C 2.757556 1.437242 -0.195930
H -3.843820 -0.628577 0.322385
H 1.475692 -3.280710 -0.837362
H -0.300695 -3.409358 -0.468422
H 0.914428 -3.314314 0.868496
H 3.473539 0.947931 -0.880057
H 3.228751 1.512232 0.807184
H -2.566898 1.630727 0.352743
----------------------------
CARTESIAN COORDINATES (A.U.)
----------------------------
NO LB ZA FRAG MASS X Y Z
0 N 7.0000 0 14.007 2.894509 1.230888 -0.280210
1 C 6.0000 0 12.011 3.220073 -1.418465 -0.338615
2 N 7.0000 0 14.007 1.005725 -2.870582 -0.391887
3 C 6.0000 0 12.011 0.606390 2.596351 0.088169
4 C 6.0000 0 12.011 -1.505668 0.890664 0.162085
5 C 6.0000 0 12.011 -1.302323 -1.723223 -0.046179
6 N 7.0000 0 14.007 -4.056271 1.335777 0.458060
7 C 6.0000 0 12.011 -5.210480 -0.965970 0.409770
8 N 7.0000 0 14.007 -3.597789 -2.875422 0.103199
9 C 6.0000 0 12.011 1.253278 -5.608154 -0.296750
10 O 8.0000 0 15.999 5.318032 -2.395369 -0.435572
11 O 8.0000 0 15.999 0.533865 4.913893 0.283722
12 H 1.0000 0 1.008 4.716860 4.634501 -1.028557
13 C 6.0000 0 12.011 5.211025 2.715994 -0.370254
14 H 1.0000 0 1.008 -7.263768 -1.187839 0.609220
15 H 1.0000 0 1.008 2.788653 -6.199643 -1.582386
16 H 1.0000 0 1.008 -0.568231 -6.442754 -0.885190
17 H 1.0000 0 1.008 1.728018 -6.263146 1.641219
18 H 1.0000 0 1.008 6.564038 1.791331 -1.663067
19 H 1.0000 0 1.008 6.101455 2.857704 1.525357
20 H 1.0000 0 1.008 -4.850734 3.081627 0.666588
--------------------------------
INTERNAL COORDINATES (ANGSTROEM)
--------------------------------
N 0 0 0 0.000000000000 0.00000000 0.00000000
C 1 0 0 1.412861103128 0.00000000 0.00000000
N 2 1 0 1.401552623124 116.26588294 0.00000000
C 1 2 3 1.423445334645 127.62067837 9.64605425
C 4 1 2 1.437144806629 110.26940018 354.24086831
C 3 2 1 1.376169161297 119.83127231 351.34311503
N 5 4 1 1.379042467146 131.06933684 180.52086960
C 7 5 4 1.362831463094 106.49054312 180.55987815
N 8 7 5 1.332514397031 113.14015321 0.00000000
C 3 2 1 1.455442957925 118.01917076 183.68921224
O 2 1 3 1.225724731081 121.99641552 177.28742012
O 4 1 2 1.231346464068 122.92905927 174.82687950
H 1 2 3 2.081057788670 142.95336159 200.84358618
C 13 1 2 1.104730299719 41.78254583 327.54046203
H 8 7 5 1.097962460265 122.49879560 179.88886461
H 10 3 2 1.104966545973 109.07667225 316.04453063
H 10 3 2 1.105044622041 108.03200128 195.56385051
H 10 3 2 1.111286414841 111.26683883 75.43016243
H 14 13 1 1.104575811194 111.42157301 119.68459004
H 14 13 1 1.110804431357 108.85252859 239.06955197
H 7 5 4 1.021003123152 124.73874838 0.58372227
---------------------------
INTERNAL COORDINATES (A.U.)
---------------------------
N 0 0 0 0.000000000000 0.00000000 0.00000000
C 1 0 0 2.669920550182 0.00000000 0.00000000
N 2 1 0 2.648550619983 116.26588294 0.00000000
C 1 2 3 2.689921849086 127.62067837 9.64605425
C 4 1 2 2.715810099315 110.26940018 354.24086831
C 3 2 1 2.600582828799 119.83127231 351.34311503
N 5 4 1 2.606012589954 131.06933684 180.52086960
C 7 5 4 2.575378231939 106.49054312 180.55987815
N 8 7 5 2.518087279896 113.14015321 0.00000000
C 3 2 1 2.750388594023 118.01917076 183.68921224
O 2 1 3 2.316284057318 121.99641552 177.28742012
O 4 1 2 2.326907593060 122.92905927 174.82687950
H 1 2 3 3.932629289450 142.95336159 200.84358618
C 13 1 2 2.087637718314 41.78254583 327.54046203
H 8 7 5 2.074848355227 122.49879560 179.88886461
H 10 3 2 2.088084159034 109.07667225 316.04453063
H 10 3 2 2.088231701419 108.03200128 195.56385051
H 10 3 2 2.100026980396 111.26683883 75.43016243
H 14 13 1 2.087345777311 111.42157301 119.68459004
H 14 13 1 2.099116163611 108.85252859 239.06955197
H 7 5 4 1.929416284635 124.73874838 0.58372227
------------------------------------------------------------------------------
___
/ \ - 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 ... 4619
Total number of primitive shell pairs ... 19499
Primitive shell pairs kept ... 11817
la=0 lb=0: 1351 shell pairs
la=1 lb=0: 1655 shell pairs
la=1 lb=1: 538 shell pairs
la=2 lb=0: 606 shell pairs
la=2 lb=1: 389 shell pairs
la=2 lb=2: 80 shell pairs
Checking whether 4 symmetric matrices of dimension 222 fit in memory
:Max Core in MB = 4096.00
MB in use = 9.67
MB left = 4086.33
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= 812.812733342253 Eh
Diagonalization of the overlap matrix:
Smallest eigenvalue ... 6.044e-04
Time for diagonalization ... 0.005 sec
Threshold for overlap eigenvalues ... 1.000e-07
Number of eigenvalues below threshold ... 0
Time for construction of square roots ... 0.002 sec
Total time needed ... 0.008 sec
-------------------
DFT GRID GENERATION
-------------------
General Integration Accuracy IntAcc ... 4.388
Radial Grid Type RadialGrid ... OptM3 with GC (2021)
Angular Grid (max. ang.) AngularGrid ... 4 (Lebedev-302)
Angular grid pruning method GridPruning ... 4 (adaptive)
Weight generation scheme WeightScheme... mBecke (2022)
Basis function cutoff BFCut ... 1.0000e-11
Integration weight cutoff WCut ... 1.0000e-14
Partially contracted basis set ... off
Rotationally invariant grid construction ... off
Angular grids for H and He will be reduced by one unit
Total number of grid points ... 103840
Total number of batches ... 1631
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 1.2 seconds
Maximum memory used throughout the entire STARTUP-calculation: 44.2 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: 16.0 MB
----------------------------------------D-I-I-S--------------------------------------------
Iteration Energy (Eh) Delta-E RMSDP MaxDP DIISErr Damp Time(sec)
-------------------------------------------------------------------------------------------
*** Starting incremental Fock matrix formation ***
1 -639.8804493919195693 0.00e+00 2.41e-04 8.27e-03 3.32e-02 0.700 2.0
2 -639.8821796093617422 -1.73e-03 2.26e-04 7.88e-03 2.57e-02 0.700 1.7
***Turning on AO-DIIS***
3 -639.8835029267034997 -1.32e-03 1.75e-04 6.10e-03 1.87e-02 0.700 1.7
4 -639.8844357951246593 -9.33e-04 4.28e-04 1.49e-02 1.33e-02 0.000 1.6
*** Initializing SOSCF ***
---------------------------------------S-O-S-C-F--------------------------------------
Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec)
--------------------------------------------------------------------------------------
5 -639.8866134646858654 -2.18e-03 2.00e-05 4.80e-04 3.28e-04 1.5
*** Restarting incremental Fock matrix formation ***
6 -639.8866141227755406 -6.58e-07 3.52e-05 1.16e-03 1.52e-04 1.8
7 -639.8866095722975160 4.55e-06 2.52e-05 8.95e-04 3.99e-04 1.3
8 -639.8866150830573361 -5.51e-06 4.15e-06 1.02e-04 1.37e-05 1.4
9 -639.8866150559250627 2.71e-08 2.88e-06 1.03e-04 3.02e-05 1.2
10 -639.8866150952848102 -3.94e-08 2.62e-06 7.39e-05 1.49e-05 1.2
11 -639.8866150811942362 1.41e-08 1.60e-06 3.82e-05 2.36e-05 1.5
12 -639.8866151011917509 -2.00e-08 6.92e-07 1.80e-05 3.01e-06 1.4
13 -639.8866150964871622 4.70e-09 4.26e-07 1.40e-05 6.86e-06 1.4
**** Energy Check signals convergence ****
*****************************************************
* SUCCESS *
* SCF CONVERGED AFTER 13 CYCLES *
*****************************************************
**** ENERGY FILE WAS UPDATED (orca.en.tmp) ****
----------------
TOTAL SCF ENERGY
----------------
Total Energy : -639.88661509945007 Eh -17412.20002 eV
Components:
Nuclear Repulsion : 812.81273334225273 Eh 22117.75892 eV
Electronic Energy : -1452.69934844170280 Eh -39529.95894 eV
One Electron Energy: -2483.72751270599383 Eh -67585.66161 eV
Two Electron Energy: 1031.02816426429104 Eh 28055.70267 eV
Virial components:
Potential Energy : -1273.77124980025974 Eh -34661.07784 eV
Kinetic Energy : 633.88463470080956 Eh 17248.87783 eV
Virial Ratio : 2.00946856899517
DFT components:
N(Alpha) : 47.000008303201 electrons
N(Beta) : 47.000008303201 electrons
N(Total) : 94.000016606401 electrons
E(X) : -81.795787417493 Eh
E(C) : -3.211642157318 Eh
E(XC) : -85.007429574811 Eh
---------------
SCF CONVERGENCE
---------------
Last Energy change ... -4.7046e-09 Tolerance : 1.0000e-08
Last MAX-Density change ... 1.3970e-05 Tolerance : 1.0000e-07
Last RMS-Density change ... 4.2637e-07 Tolerance : 5.0000e-09
Last DIIS Error ... 3.2849e-04 Tolerance : 5.0000e-07
Last Orbital Gradient ... 6.8648e-06 Tolerance : 1.0000e-05
Last Orbital Rotation ... 8.7437e-06 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: 24.7 MB
-------------------------------------------------------------------------------
DFT DISPERSION CORRECTION
DFTD4 V3.4.0
-------------------------------------------------------------------------------
------------------------- ----------------
Dispersion correction -0.025607826
------------------------- ----------------
------------------------- --------------------
FINAL SINGLE POINT ENERGY -639.912222925313
------------------------- --------------------
------------------------------------------------------------------------------
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 ( 9.2 sec)
Dispersion correction ... done ( 0.0 sec)
-------------------
DISPERSION GRADIENT
-------------------
1 N : 0.000325230 0.000247404 -0.000030787
2 C : 0.000348313 -0.000149136 -0.000035727
3 N : 0.000134660 -0.000409127 -0.000061941
4 C : 0.000032145 0.000444927 0.000021745
5 C : -0.000440354 0.000094939 0.000040724
6 C : -0.000686632 0.000024120 0.000061243
7 N : -0.000351845 -0.000013635 0.000030931
8 C : -0.000016665 -0.000018766 -0.000002952
9 N : -0.000440877 -0.000186711 0.000013288
10 C : 0.000104652 -0.000544393 -0.000019569
11 O : 0.000434125 -0.000201019 -0.000040195
12 O : 0.000010957 0.000505241 0.000030664
13 H : 0.000062161 0.000074907 -0.000012387
14 C : 0.000418174 0.000283603 -0.000026897
15 H : -0.000084841 -0.000013026 0.000007895
16 H : 0.000030742 -0.000101580 -0.000019827
17 H : 0.000011909 -0.000126606 -0.000017709
18 H : 0.000030950 -0.000127905 0.000033644
19 H : 0.000096006 0.000037395 -0.000023245
20 H : 0.000102953 0.000060032 0.000029747
21 H : -0.000121764 0.000119337 0.000021355
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 ... 0.0017049674
RMS gradient ... 0.0002148057
MAX gradient ... 0.0006866316
------------------
CARTESIAN GRADIENT
------------------
1 N : -0.001596254 -0.002186763 -0.002919685
2 C : 0.000636366 0.000019449 0.005291320
3 N : -0.001100266 0.001851736 -0.005886495
4 C : 0.001035919 -0.000710921 0.001098107
5 C : -0.000873396 -0.001207040 -0.000080706
6 C : -0.002357495 -0.000077848 0.002018531
7 N : 0.000284087 -0.000689962 -0.000235629
8 C : 0.005262994 0.001772338 -0.000280657
9 N : 0.000298358 0.000344663 -0.000442274
10 C : 0.000575779 0.001797510 0.002199117
11 O : 0.000190344 -0.000150560 -0.001113798
12 O : -0.000394235 0.001370379 0.000252985
13 H : -0.000023122 0.000179594 -0.000814371
14 C : -0.002420002 -0.001584373 0.001106745
15 H : -0.000115834 -0.000835298 0.000075540
16 H : -0.000002091 -0.000119983 -0.000296062
17 H : -0.000274203 0.000139171 -0.000690158
18 H : 0.000326606 -0.000140931 0.000623172
19 H : -0.000028128 -0.000060349 -0.000419503
20 H : 0.000200098 0.000174041 0.000567766
21 H : 0.000374476 0.000115147 -0.000053946
Difference to translation invariance:
: -0.0000000000 -0.0000000000 0.0000000000
Difference to rotation invariance:
: -0.0000324280 0.0001103966 -0.0002487299
Norm of the Cartesian gradient ... 0.0124438394
RMS gradient ... 0.0015677764
MAX gradient ... 0.0058864947
-------
TIMINGS
-------
Total SCF gradient time .... 12.008 sec
Densities .... 0.001 sec ( 0.0%)
One electron gradient .... 0.425 sec ( 3.5%)
RI-J Coulomb gradient .... 2.303 sec ( 19.2%)
XC gradient .... 9.246 sec ( 77.0%)
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 .... -639.912222925 Eh
Current gradient norm .... 0.012443839 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 .... 0.958699657
Lowest eigenvalues of augmented Hessian:
-0.000974860 0.008273846 0.013822928 0.014152516 0.016817260
Length of the computed step .... 0.296673107
The final length of the internal step .... 0.296673107
Converting the step to Cartesian space:
Initial RMS(Int)= 0.0289523307
Transforming coordinates:
Iter 0: RMS(Cart)= 0.0334792356 RMS(Int)= 1.0617454694
done
Storing new coordinates .... done
The predicted energy change is .... -0.000530331
Previously predicted energy change .... -0.000927091
Actually observed energy change .... -0.001053663
Ratio of predicted to observed change .... 1.136525666
New trust radius .... 0.700000000
.--------------------.
----------------------|Geometry convergence|-------------------------
Item value Tolerance Converged
---------------------------------------------------------------------
Energy change -0.0010536632 0.0000050000 NO
RMS gradient 0.0009321441 0.0001000000 NO
MAX gradient 0.0029439691 0.0003000000 NO
RMS step 0.0289523307 0.0020000000 NO
MAX step 0.1100526691 0.0040000000 NO
-------------------------------------------------------------------------
........................................................
Max(Bonds) 0.0053 Max(Angles) 0.84
Max(Dihed) 6.31 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) 1.4129 -0.002268 0.0015 1.4144
2. B(N 2,C 1) 1.4016 -0.002067 -0.0007 1.4009
3. B(C 3,N 0) 1.4234 -0.001236 0.0011 1.4245
4. B(C 4,C 3) 1.4371 -0.001451 0.0013 1.4384
5. B(C 5,C 4) 1.3918 -0.001232 0.0013 1.3931
6. B(C 5,N 2) 1.3762 -0.001385 -0.0012 1.3750
7. B(N 6,C 4) 1.3790 -0.002921 0.0047 1.3837
8. B(C 7,N 6) 1.3628 -0.001897 0.0008 1.3636
9. B(N 8,C 7) 1.3325 -0.001819 0.0010 1.3335
10. B(N 8,C 5) 1.3614 -0.002944 0.0033 1.3647
11. B(C 9,N 2) 1.4554 -0.001548 0.0022 1.4576
12. B(O 10,C 1) 1.2257 0.000282 0.0003 1.2261
13. B(O 11,C 3) 1.2313 0.001398 -0.0004 1.2310
14. B(C 13,H 12) 1.1047 0.000429 -0.0006 1.1041
15. B(C 13,N 0) 1.4569 -0.002622 0.0053 1.4622
16. B(H 14,C 7) 1.0980 0.000211 0.0001 1.0981
17. B(H 15,C 9) 1.1050 0.000216 -0.0002 1.1047
18. B(H 16,C 9) 1.1050 0.000376 -0.0004 1.1046
19. B(H 17,C 9) 1.1113 0.000693 -0.0008 1.1105
20. B(H 18,C 13) 1.1046 0.000266 -0.0003 1.1043
21. B(H 19,C 13) 1.1108 0.000610 -0.0006 1.1102
22. B(H 20,N 6) 1.0210 -0.000057 0.0021 1.0231
23. A(C 1,N 0,C 13) 115.59 -0.000745 -0.00 115.59
24. A(C 1,N 0,C 3) 127.62 0.001840 0.59 128.21
25. A(C 3,N 0,C 13) 116.51 -0.001137 -0.08 116.43
26. A(N 2,C 1,O 10) 121.68 0.000610 0.20 121.88
27. A(N 0,C 1,N 2) 116.27 -0.001487 0.06 116.33
28. A(N 0,C 1,O 10) 122.00 0.000824 0.10 122.10
29. A(C 1,N 2,C 9) 118.02 -0.001207 0.57 118.59
30. A(C 5,N 2,C 9) 120.96 0.000079 0.67 121.63
31. A(C 1,N 2,C 5) 119.83 0.000902 0.84 120.67
32. A(N 0,C 3,C 4) 110.27 -0.001212 0.02 110.29
33. A(C 4,C 3,O 11) 126.80 0.000177 -0.04 126.75
34. A(N 0,C 3,O 11) 122.93 0.001034 0.04 122.97
35. A(C 3,C 4,N 6) 131.07 -0.000457 0.11 131.18
36. A(C 3,C 4,C 5) 124.19 0.000214 0.04 124.23
37. A(C 5,C 4,N 6) 104.74 0.000244 -0.15 104.59
38. A(N 2,C 5,C 4) 121.17 -0.000413 -0.12 121.05
39. A(C 4,C 5,N 8) 111.81 0.000832 -0.00 111.81
40. A(N 2,C 5,N 8) 127.01 -0.000421 0.14 127.15
41. A(C 4,N 6,H 20) 124.74 0.000276 0.09 124.82
42. A(C 4,N 6,C 7) 106.49 -0.001301 0.13 106.62
43. A(C 7,N 6,H 20) 128.77 0.001025 -0.22 128.55
44. A(N 6,C 7,N 8) 113.14 0.001892 -0.08 113.06
45. A(N 8,C 7,H 14) 124.36 -0.001790 0.61 124.97
46. A(N 6,C 7,H 14) 122.50 -0.000101 -0.53 121.97
47. A(C 5,N 8,C 7) 103.82 -0.001667 0.10 103.93
48. A(H 16,C 9,H 17) 109.43 0.000316 -0.09 109.34
49. A(H 15,C 9,H 17) 108.28 0.000190 -0.16 108.11
50. A(N 2,C 9,H 17) 111.27 0.000113 -0.23 111.04
51. A(H 15,C 9,H 16) 110.77 -0.000153 0.49 111.27
52. A(N 2,C 9,H 16) 108.03 -0.000576 -0.00 108.03
53. A(N 2,C 9,H 15) 109.08 0.000108 -0.00 109.08
54. A(N 0,C 13,H 18) 109.07 -0.000268 0.02 109.09
55. A(N 0,C 13,H 12) 107.87 -0.000137 -0.21 107.66
56. A(H 18,C 13,H 19) 108.32 0.000299 -0.26 108.05
57. A(H 12,C 13,H 19) 108.85 0.000133 -0.16 108.69
58. A(N 0,C 13,H 19) 111.33 0.000261 -0.10 111.23
59. A(H 12,C 13,H 18) 111.42 -0.000290 0.73 112.15
60. D(O 10,C 1,N 0,C 3) -173.07 -0.000051 -1.93 -175.00
61. D(N 2,C 1,N 0,C 3) 9.65 0.001186 -6.31 3.34
62. D(O 10,C 1,N 0,C 13) 0.63 -0.000609 1.75 2.39
63. D(N 2,C 1,N 0,C 13) -176.65 0.000628 -2.62 -179.27
64. D(C 9,N 2,C 1,N 0) -176.31 0.000117 -1.02 -177.33
65. D(C 9,N 2,C 1,O 10) 6.39 0.001344 -5.37 1.02
66. D(C 5,N 2,C 1,O 10) 174.05 0.000192 1.56 175.61
67. D(C 5,N 2,C 1,N 0) -8.66 -0.001035 5.91 -2.74
68. D(O 11,C 3,N 0,C 13) 1.18 -0.000000 -1.09 0.08
69. D(O 11,C 3,N 0,C 1) 174.83 -0.000539 2.63 177.46
70. D(C 4,C 3,N 0,C 1) -5.76 -0.000674 3.25 -2.50
71. D(C 4,C 3,N 0,C 13) -179.41 -0.000135 -0.47 -179.88
72. D(N 6,C 4,C 3,N 0) -179.48 0.000008 -0.43 -179.91
73. D(C 5,C 4,C 3,O 11) -179.36 -0.000209 0.43 -178.93
74. D(C 5,C 4,C 3,N 0) 1.25 -0.000073 -0.24 1.01
75. D(N 6,C 4,C 3,O 11) -0.09 -0.000127 0.24 0.15
76. D(N 8,C 5,C 4,N 6) 0.14 0.000033 -0.14 -0.00
77. D(N 2,C 5,C 4,N 6) 179.37 -0.000057 0.46 179.83
78. D(N 2,C 5,C 4,C 3) -1.20 0.000002 0.31 -0.89
79. D(N 8,C 5,N 2,C 9) -8.55 -0.000770 4.61 -3.94
80. D(N 8,C 5,N 2,C 1) -175.83 0.000573 -2.48 -178.32
81. D(N 8,C 5,C 4,C 3) 179.57 0.000092 -0.29 179.28
82. D(C 4,C 5,N 2,C 9) 172.34 -0.000675 3.92 176.26
83. D(C 4,C 5,N 2,C 1) 5.06 0.000668 -3.18 1.88
84. D(H 20,N 6,C 4,C 5) 179.96 0.000002 -0.03 179.92
85. D(H 20,N 6,C 4,C 3) 0.58 -0.000069 0.13 0.72
86. D(C 7,N 6,C 4,C 5) -0.07 0.000061 -0.11 -0.18
87. D(C 7,N 6,C 4,C 3) -179.44 -0.000010 0.05 -179.39
88. D(H 14,C 7,N 6,C 4) 179.89 -0.000087 0.20 180.09
89. D(N 8,C 7,N 6,H 20) 179.95 -0.000077 0.25 180.20
90. D(N 8,C 7,N 6,C 4) -0.02 -0.000139 0.33 0.30
91. D(H 14,C 7,N 6,H 20) -0.14 -0.000025 0.12 -0.02
92. D(C 5,N 8,C 7,H 14) -179.81 0.000097 -0.29 -180.09
93. D(C 5,N 8,C 7,N 6) 0.10 0.000152 -0.41 -0.31
94. D(C 7,N 8,C 5,C 4) -0.15 -0.000108 0.34 0.19
95. D(C 7,N 8,C 5,N 2) -179.33 -0.000013 -0.30 -179.63
96. D(H 17,C 9,N 2,C 1) 75.43 -0.000243 2.36 77.79
97. D(H 16,C 9,N 2,C 5) 28.06 0.000907 -4.98 23.08
98. D(H 16,C 9,N 2,C 1) -164.44 -0.000155 2.12 -162.32
99. D(H 15,C 9,N 2,C 5) 148.54 0.000444 -4.38 144.15
100. D(H 15,C 9,N 2,C 1) -43.96 -0.000618 2.71 -41.24
101. D(H 19,C 13,N 0,C 1) -81.64 -0.000155 0.33 -81.31
102. D(H 18,C 13,N 0,C 3) -147.75 -0.000095 3.34 -144.41
103. D(H 18,C 13,N 0,C 1) 37.83 0.000204 -0.05 37.78
104. D(H 12,C 13,N 0,C 3) -26.58 -0.000685 4.11 -22.47
105. D(H 12,C 13,N 0,C 1) 158.99 -0.000385 0.73 159.72
----------------------------------------------------------------------------
Geometry step timings:
Preparation and reading OPT file: 0.000 s ( 0.484 %)
Internal coordinates : 0.000 s ( 0.609 %)
B/P matrices and projection : 0.004 s (56.882 %)
Hessian update/contruction : 0.001 s ( 8.436 %)
Making the step : 0.001 s (17.872 %)
Converting the step to Cartesian: 0.000 s ( 2.359 %)
Storing new data : 0.000 s ( 0.890 %)
Checking convergence : 0.000 s ( 1.250 %)
Final printing : 0.001 s (11.201 %)
Total time : 0.006 s
Time for energy+gradient : 34.903 s
Time for complete geometry iter : 34.940 s
*************************************************************
* GEOMETRY OPTIMIZATION CYCLE 5 *
*************************************************************
---------------------------------
CARTESIAN COORDINATES (ANGSTROEM)
---------------------------------
N 1.534078 0.649414 -0.128160
C 1.707313 -0.752602 -0.191053
N 0.536717 -1.521292 -0.151886
C 0.320644 1.376668 0.035585
C -0.797441 0.472917 0.081464
C -0.687761 -0.913758 0.000104
N -2.153618 0.707696 0.223942
C -2.763512 -0.511925 0.216337
N -1.905285 -1.524237 0.086357
C 0.665116 -2.973238 -0.156025
O 2.818060 -1.268774 -0.245985
O 0.280831 2.603914 0.122357
H 2.487157 2.463740 -0.497317
C 2.762535 1.440122 -0.188436
H -3.852130 -0.618249 0.313265
H 1.455365 -3.263803 -0.871240
H -0.311774 -3.401996 -0.442372
H 0.952282 -3.350852 0.848010
H 3.463152 0.965458 -0.897818
H 3.258127 1.489251 0.803849
H -2.580108 1.633366 0.313375
----------------------------
CARTESIAN COORDINATES (A.U.)
----------------------------
NO LB ZA FRAG MASS X Y Z
0 N 7.0000 0 14.007 2.898987 1.227215 -0.242188
1 C 6.0000 0 12.011 3.226353 -1.422212 -0.361038
2 N 7.0000 0 14.007 1.014249 -2.874826 -0.287022
3 C 6.0000 0 12.011 0.605929 2.601526 0.067246
4 C 6.0000 0 12.011 -1.506945 0.893684 0.153945
5 C 6.0000 0 12.011 -1.299679 -1.726752 0.000196
6 N 7.0000 0 14.007 -4.069748 1.337351 0.423188
7 C 6.0000 0 12.011 -5.222281 -0.967399 0.408818
8 N 7.0000 0 14.007 -3.600467 -2.880390 0.163192
9 C 6.0000 0 12.011 1.256887 -5.618606 -0.294844
10 O 8.0000 0 15.999 5.325361 -2.397635 -0.464845
11 O 8.0000 0 15.999 0.530693 4.920684 0.231222
12 H 1.0000 0 1.008 4.700045 4.655794 -0.939794
13 C 6.0000 0 12.011 5.220434 2.721436 -0.356093
14 H 1.0000 0 1.008 -7.279471 -1.168322 0.591984
15 H 1.0000 0 1.008 2.750241 -6.167693 -1.646405
16 H 1.0000 0 1.008 -0.589167 -6.428842 -0.835962
17 H 1.0000 0 1.008 1.799553 -6.332193 1.602507
18 H 1.0000 0 1.008 6.544409 1.824452 -1.696631
19 H 1.0000 0 1.008 6.156967 2.814276 1.519054
20 H 1.0000 0 1.008 -4.875697 3.086614 0.592194
--------------------------------
INTERNAL COORDINATES (ANGSTROEM)
--------------------------------
N 0 0 0 0.000000000000 0.00000000 0.00000000
C 1 0 0 1.414077458813 0.00000000 0.00000000
N 2 1 0 1.400968203925 116.12936169 0.00000000
C 1 2 3 1.424125459564 128.01068470 3.35048526
C 4 1 2 1.438396652513 110.18953054 357.59370182
C 3 2 1 1.375334643229 120.30658963 357.21427330
N 5 4 1 1.383704392655 131.18762584 180.10753332
C 7 5 4 1.363636181025 106.62038695 180.64358781
N 8 7 5 1.333500282551 113.05780078 0.32040479
C 3 2 1 1.457618030509 118.22059192 182.58323012
O 2 1 3 1.226054559766 122.03177870 181.60330978
O 4 1 2 1.230953198508 123.01049277 177.53214247
H 1 2 3 2.082406261794 143.11855333 197.75518381
C 13 1 2 1.104099099468 41.99552451 328.62725448
H 8 7 5 1.098084323751 121.97225506 180.09146073
H 10 3 2 1.104741417789 109.07721762 318.74479555
H 10 3 2 1.104600615019 108.02782653 197.67059546
H 10 3 2 1.110469563663 111.03497296 77.78925479
H 14 13 1 1.104261714782 112.15053638 120.01331839
H 14 13 1 1.110249538604 108.68366246 239.41528021
H 7 5 4 1.023111463288 124.82540112 0.74172391
---------------------------
INTERNAL COORDINATES (A.U.)
---------------------------
N 0 0 0 0.000000000000 0.00000000 0.00000000
C 1 0 0 2.672219129308 0.00000000 0.00000000
N 2 1 0 2.647446227750 116.12936169 0.00000000
C 1 2 3 2.691207098921 128.01068470 3.35048526
C 4 1 2 2.718175745199 110.18953054 357.59370182
C 3 2 1 2.599005818198 120.30658963 357.21427330
N 5 4 1 2.614822352422 131.18762584 180.10753332
C 7 5 4 2.576898928443 106.62038695 180.64358781
N 8 7 5 2.519950333528 113.05780078 0.32040479
C 3 2 1 2.754498885528 118.22059192 182.58323012
O 2 1 3 2.316907343203 122.03177870 181.60330978
O 4 1 2 2.326164428855 123.01049277 177.53214247
H 1 2 3 3.935177534353 143.11855333 197.75518381
C 13 1 2 2.086444922704 41.99552451 328.62725448
H 8 7 5 2.075078643842 121.97225506 180.09146073
H 10 3 2 2.087658728422 109.07721762 318.74479555
H 10 3 2 2.087392649747 108.02782653 197.67059546
H 10 3 2 2.098483355378 111.03497296 77.78925479
H 14 13 1 2.086752221112 112.15053638 120.01331839
H 14 13 1 2.098067568274 108.68366246 239.41528021
H 7 5 4 1.933400470089 124.82540112 0.74172391
------------------------------------------------------------------------------
___
/ \ - P O W E R E D B Y -
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/ \ \ | |__| | / /\ \ | |_| | | |/ /
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- O R C A' S B I G F R I E N D -
&
- I N T E G R A L F E E D E R -
v1 FN, 2020, v2 2021, v3 2022-2024
------------------------------------------------------------------------------
----------------------
SHARK INTEGRAL PACKAGE
----------------------
Number of atoms ... 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 ... 4617
Total number of primitive shell pairs ... 19499
Primitive shell pairs kept ... 11806
la=0 lb=0: 1349 shell pairs
la=1 lb=0: 1655 shell pairs
la=1 lb=1: 538 shell pairs
la=2 lb=0: 606 shell pairs
la=2 lb=1: 389 shell pairs
la=2 lb=2: 80 shell pairs
Checking whether 4 symmetric matrices of dimension 222 fit in memory
:Max Core in MB = 4096.00
MB in use = 9.67
MB left = 4086.33
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= 811.877810596669 Eh
Diagonalization of the overlap matrix:
Smallest eigenvalue ... 6.124e-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 ... 0.003 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 ... 103838
Total number of batches ... 1633
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: 16.0 MB
----------------------------------------D-I-I-S--------------------------------------------
Iteration Energy (Eh) Delta-E RMSDP MaxDP DIISErr Damp Time(sec)
-------------------------------------------------------------------------------------------
*** Starting incremental Fock matrix formation ***
1 -639.8835477869193937 0.00e+00 2.16e-04 5.36e-03 1.78e-02 0.700 2.0
2 -639.8845387353104570 -9.91e-04 1.99e-04 4.52e-03 1.35e-02 0.700 1.7
***Turning on AO-DIIS***
3 -639.8852971004656638 -7.58e-04 1.52e-04 3.29e-03 9.84e-03 0.700 1.6
4 -639.8858317578193464 -5.35e-04 3.71e-04 7.93e-03 6.96e-03 0.000 1.4
*** Initializing SOSCF ***
---------------------------------------S-O-S-C-F--------------------------------------
Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec)
--------------------------------------------------------------------------------------
5 -639.8870792984820355 -1.25e-03 1.95e-05 6.40e-04 4.40e-04 1.5
*** Restarting incremental Fock matrix formation ***
6 -639.8870791471366601 1.51e-07 4.78e-05 1.87e-03 1.66e-04 1.8
7 -639.8870701092974969 9.04e-06 3.72e-05 1.48e-03 5.99e-04 1.3
8 -639.8870801919298401 -1.01e-05 7.27e-06 2.45e-04 3.96e-05 1.3
9 -639.8870799645520719 2.27e-07 5.36e-06 1.74e-04 1.15e-04 1.5
10 -639.8870802258144295 -2.61e-07 2.00e-06 8.43e-05 9.68e-06 1.5
11 -639.8870802103252799 1.55e-08 1.28e-06 5.24e-05 1.48e-05 1.5
12 -639.8870802317711650 -2.14e-08 5.44e-07 1.50e-05 2.30e-06 1.4
*** Gradient check signals convergence ***
*****************************************************
* SUCCESS *
* SCF CONVERGED AFTER 12 CYCLES *
*****************************************************
**** ENERGY FILE WAS UPDATED (orca.en.tmp) ****
----------------
TOTAL SCF ENERGY
----------------
Total Energy : -639.88708022457979 Eh -17412.21267 eV
Components:
Nuclear Repulsion : 811.87781059666884 Eh 22092.31838 eV
Electronic Energy : -1451.76489082124863 Eh -39504.53105 eV
One Electron Energy: -2481.87945335553559 Eh -67535.37336 eV
Two Electron Energy: 1030.11456253428696 Eh 28030.84231 eV
Virial components:
Potential Energy : -1273.72147689200438 Eh -34659.72345 eV
Kinetic Energy : 633.83439666742447 Eh 17247.51078 eV
Virial Ratio : 2.00954931380969
DFT components:
N(Alpha) : 47.000003139799 electrons
N(Beta) : 47.000003139799 electrons
N(Total) : 94.000006279597 electrons
E(X) : -81.785305519692 Eh
E(C) : -3.210827658894 Eh
E(XC) : -84.996133178586 Eh
---------------
SCF CONVERGENCE
---------------
Last Energy change ... 2.1446e-08 Tolerance : 1.0000e-08
Last MAX-Density change ... 1.5025e-05 Tolerance : 1.0000e-07
Last RMS-Density change ... 5.4405e-07 Tolerance : 5.0000e-09
Last DIIS Error ... 4.3970e-04 Tolerance : 5.0000e-07
Last Orbital Gradient ... 2.3040e-06 Tolerance : 1.0000e-05
Last Orbital Rotation ... 9.0377e-06 Tolerance : 1.0000e-05
Total SCF time: 0 days 0 hours 0 min 20 sec
Finished LeanSCF after 20.2 sec
Maximum memory used throughout the entire LEANSCF-calculation: 24.8 MB
-------------------------------------------------------------------------------
DFT DISPERSION CORRECTION
DFTD4 V3.4.0
-------------------------------------------------------------------------------
------------------------- ----------------
Dispersion correction -0.025569035
------------------------- ----------------
------------------------- --------------------
FINAL SINGLE POINT ENERGY -639.912649259867
------------------------- --------------------
------------------------------------------------------------------------------
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 ( 9.3 sec)
Dispersion correction ... done ( 0.0 sec)
-------------------
DISPERSION GRADIENT
-------------------
1 N : 0.000325630 0.000246490 -0.000024464
2 C : 0.000353013 -0.000148756 -0.000042268
3 N : 0.000136920 -0.000409697 -0.000043102
4 C : 0.000032525 0.000446488 0.000016667
5 C : -0.000414964 0.000110281 0.000038733
6 C : -0.000620612 -0.000001382 0.000050679
7 N : -0.000363655 0.000000823 0.000031771
8 C : -0.000099650 -0.000018498 0.000006415
9 N : -0.000440700 -0.000190006 0.000021597
10 C : 0.000105690 -0.000545782 -0.000023976
11 O : 0.000432516 -0.000200269 -0.000044227
12 O : 0.000011332 0.000505188 0.000024241
13 H : 0.000060993 0.000074589 -0.000010805
14 C : 0.000416965 0.000283375 -0.000026484
15 H : -0.000086626 -0.000012999 0.000007583
16 H : 0.000030995 -0.000102099 -0.000021258
17 H : 0.000011800 -0.000126760 -0.000016911
18 H : 0.000030166 -0.000126402 0.000031983
19 H : 0.000096114 0.000037784 -0.000023888
20 H : 0.000103570 0.000059409 0.000030043
21 H : -0.000122020 0.000118225 0.000017672
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 ... 0.0016797328
RMS gradient ... 0.0002116264
MAX gradient ... 0.0006206120
------------------
CARTESIAN GRADIENT
------------------
1 N : -0.004022576 -0.003760295 0.000905128
2 C : 0.001271773 -0.001068406 -0.005143423
3 N : -0.000867097 0.003683693 0.000036770
4 C : 0.001665418 0.001097857 0.000142712
5 C : 0.002443816 -0.000516185 -0.000290645
6 C : -0.000175384 -0.001176571 0.000255918
7 N : -0.001899933 -0.001618877 0.000391933
8 C : 0.002287750 0.000542496 -0.000729929
9 N : -0.000734092 -0.000625970 0.000567422
10 C : 0.000412476 -0.000186052 0.000362503
11 O : 0.000965840 -0.000352324 0.002334868
12 O : -0.000380666 0.000922475 0.000381942
13 H : -0.000258009 0.000116146 0.000159014
14 C : -0.000121300 0.000541564 -0.000141648
15 H : -0.000332063 0.000277060 0.000051044
16 H : 0.000133512 0.000191117 0.000141016
17 H : -0.000231812 0.000300788 -0.000176768
18 H : 0.000179171 -0.000020732 0.000249757
19 H : -0.000060651 -0.000527235 0.000247272
20 H : 0.000359850 0.000563786 0.000057668
21 H : -0.000636022 0.001615664 0.000197444
Difference to translation invariance:
: -0.0000000000 -0.0000000000 0.0000000000
Difference to rotation invariance:
: -0.0000368000 0.0001148583 -0.0001891993
Norm of the Cartesian gradient ... 0.0106291534
RMS gradient ... 0.0013391474
MAX gradient ... 0.0051434226
-------
TIMINGS
-------
Total SCF gradient time .... 11.918 sec
Densities .... 0.001 sec ( 0.0%)
One electron gradient .... 0.438 sec ( 3.7%)
RI-J Coulomb gradient .... 2.129 sec ( 17.9%)
XC gradient .... 9.317 sec ( 78.2%)
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 .... -639.912649260 Eh
Current gradient norm .... 0.010629153 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 .... 0.989368627
Lowest eigenvalues of augmented Hessian:
-0.000409617 0.006063797 0.013930413 0.014237209 0.016821620
Length of the computed step .... 0.146992160
The final length of the internal step .... 0.146992160
Converting the step to Cartesian space:
Initial RMS(Int)= 0.0143449660
Transforming coordinates:
Iter 0: RMS(Cart)= 0.0199409478 RMS(Int)= 0.8664014404
done
Storing new coordinates .... done
The predicted energy change is .... -0.000209233
Previously predicted energy change .... -0.000530331
Actually observed energy change .... -0.000426335
Ratio of predicted to observed change .... 0.803902834
New trust radius .... 0.700000000
.--------------------.
----------------------|Geometry convergence|-------------------------
Item value Tolerance Converged
---------------------------------------------------------------------
Energy change -0.0004263346 0.0000050000 NO
RMS gradient 0.0006965830 0.0001000000 NO
MAX gradient 0.0024790555 0.0003000000 NO
RMS step 0.0143449660 0.0020000000 NO
MAX step 0.0623838609 0.0040000000 NO
-------------------------------------------------------------------------
........................................................
Max(Bonds) 0.0045 Max(Angles) 0.41
Max(Dihed) 3.57 Max(Improp) 0.00
---------------------------------------------------------------------
The optimization has not yet converged - more geometry cycles are needed
---------------------------------------------------------------------------
Redundant Internal Coordinates
(Angstroem and degrees)
Definition Value dE/dq Step New-Value
----------------------------------------------------------------------------
1. B(C 1,N 0) 1.4141 -0.000887 0.0017 1.4157
2. B(N 2,C 1) 1.4010 -0.001236 0.0014 1.4024
3. B(C 3,N 0) 1.4241 -0.000789 0.0014 1.4255
4. B(C 4,C 3) 1.4384 -0.000513 0.0011 1.4395
5. B(C 5,C 4) 1.3934 0.000039 0.0004 1.3938
6. B(C 5,N 2) 1.3753 -0.000662 0.0005 1.3758
7. B(N 6,C 4) 1.3837 0.001237 0.0003 1.3840
8. B(C 7,N 6) 1.3636 -0.000984 0.0013 1.3650
9. B(N 8,C 7) 1.3335 -0.000106 0.0006 1.3341
10. B(N 8,C 5) 1.3647 0.000250 0.0009 1.3656
11. B(C 9,N 2) 1.4576 -0.000242 0.0011 1.4587
12. B(O 10,C 1) 1.2261 0.000919 -0.0004 1.2257
13. B(O 11,C 3) 1.2310 0.000959 -0.0006 1.2303
14. B(C 13,H 12) 1.1041 0.000129 -0.0004 1.1037
15. B(C 13,N 0) 1.4622 0.000295 0.0013 1.4635
16. B(H 14,C 7) 1.0981 0.000307 -0.0004 1.0977
17. B(H 15,C 9) 1.1047 -0.000045 -0.0000 1.1047
18. B(H 16,C 9) 1.1046 0.000133 -0.0004 1.1042
19. B(H 17,C 9) 1.1105 0.000279 -0.0007 1.1097
20. B(H 18,C 13) 1.1043 0.000027 -0.0002 1.1041
21. B(H 19,C 13) 1.1102 0.000238 -0.0006 1.1097
22. B(H 20,N 6) 1.0231 0.001743 -0.0045 1.0186
23. A(C 1,N 0,C 13) 115.56 -0.000300 0.06 115.62
24. A(C 1,N 0,C 3) 128.01 0.002479 -0.27 127.74
25. A(C 3,N 0,C 13) 116.39 -0.002181 0.30 116.69
26. A(N 2,C 1,O 10) 121.82 0.001216 -0.19 121.63
27. A(N 0,C 1,N 2) 116.13 -0.002212 0.14 116.27
28. A(N 0,C 1,O 10) 122.03 0.000951 -0.19 121.84
29. A(C 1,N 2,C 9) 118.22 -0.001297 0.41 118.63
30. A(C 5,N 2,C 9) 121.25 -0.000291 0.26 121.51
31. A(C 1,N 2,C 5) 120.31 0.001561 -0.07 120.23
32. A(N 0,C 3,C 4) 110.19 -0.001330 0.17 110.36
33. A(C 4,C 3,O 11) 126.80 0.000223 -0.04 126.76
34. A(N 0,C 3,O 11) 123.01 0.001107 -0.14 122.87
35. A(C 3,C 4,N 6) 131.19 -0.000019 0.07 131.25
36. A(C 3,C 4,C 5) 124.21 0.000188 -0.04 124.17
37. A(C 5,C 4,N 6) 104.60 -0.000171 -0.03 104.57
38. A(N 2,C 5,C 4) 121.07 -0.000665 0.01 121.08
39. A(C 4,C 5,N 8) 111.79 0.000209 -0.04 111.75
40. A(N 2,C 5,N 8) 127.13 0.000457 0.01 127.15
41. A(C 4,N 6,H 20) 124.83 0.000173 -0.00 124.82
42. A(C 4,N 6,C 7) 106.62 -0.000527 0.12 106.74
43. A(C 7,N 6,H 20) 128.55 0.000354 -0.12 128.43
44. A(N 6,C 7,N 8) 113.06 0.001042 -0.18 112.88
45. A(N 8,C 7,H 14) 124.97 -0.000204 0.20 125.17
46. A(N 6,C 7,H 14) 121.97 -0.000839 -0.03 121.95
47. A(C 5,N 8,C 7) 103.93 -0.000555 0.12 104.05
48. A(H 16,C 9,H 17) 109.34 0.000283 -0.10 109.24
49. A(H 15,C 9,H 17) 108.12 0.000062 -0.05 108.06
50. A(N 2,C 9,H 17) 111.03 0.000023 -0.06 110.97
51. A(H 15,C 9,H 16) 111.27 0.000310 0.09 111.36
52. A(N 2,C 9,H 16) 108.03 -0.000491 0.09 108.12
53. A(N 2,C 9,H 15) 109.08 -0.000182 0.03 109.11
54. A(N 0,C 13,H 18) 109.09 -0.000575 0.09 109.19
55. A(N 0,C 13,H 12) 107.66 -0.000380 0.02 107.67
56. A(H 18,C 13,H 19) 108.06 -0.000079 -0.07 107.99
57. A(H 12,C 13,H 19) 108.68 -0.000385 0.03 108.72
58. A(N 0,C 13,H 19) 111.23 0.000944 -0.18 111.05
59. A(H 12,C 13,H 18) 112.15 0.000508 0.11 112.26
60. D(O 10,C 1,N 0,C 3) -175.05 0.001307 -3.57 -178.62
61. D(N 2,C 1,N 0,C 3) 3.35 -0.000448 -1.12 2.23
62. D(O 10,C 1,N 0,C 13) 2.41 0.001192 -2.29 0.12
63. D(N 2,C 1,N 0,C 13) -179.20 -0.000563 0.17 -179.03
64. D(C 9,N 2,C 1,N 0) -177.42 0.000818 -1.95 -179.37
65. D(C 9,N 2,C 1,O 10) 0.98 -0.000937 0.50 1.48
66. D(C 5,N 2,C 1,O 10) 175.61 -0.001270 3.31 178.92
67. D(C 5,N 2,C 1,N 0) -2.79 0.000485 0.87 -1.92
68. D(O 11,C 3,N 0,C 13) 0.10 -0.000015 -0.17 -0.07
69. D(O 11,C 3,N 0,C 1) 177.53 -0.000089 1.09 178.62
70. D(C 4,C 3,N 0,C 1) -2.41 0.000136 0.83 -1.58
71. D(C 4,C 3,N 0,C 13) -179.84 0.000210 -0.43 -180.27
72. D(N 6,C 4,C 3,N 0) -179.89 -0.000113 0.01 -179.89
73. D(C 5,C 4,C 3,O 11) -178.87 0.000303 -0.56 -179.43
74. D(C 5,C 4,C 3,N 0) 1.07 0.000068 -0.28 0.79
75. D(N 6,C 4,C 3,O 11) 0.17 0.000122 -0.28 -0.11
76. D(N 8,C 5,C 4,N 6) -0.01 -0.000107 0.18 0.17
77. D(N 2,C 5,C 4,N 6) 179.85 0.000076 -0.04 179.81
78. D(N 2,C 5,C 4,C 3) -0.90 -0.000064 0.18 -0.71
79. D(N 8,C 5,N 2,C 9) -3.93 -0.000374 2.11 -1.82
80. D(N 8,C 5,N 2,C 1) -178.40 0.000019 -0.82 -179.21
81. D(N 8,C 5,C 4,C 3) 179.24 -0.000247 0.40 179.65
82. D(C 4,C 5,N 2,C 9) 176.23 -0.000586 2.37 178.60
83. D(C 4,C 5,N 2,C 1) 1.77 -0.000193 -0.55 1.22
84. D(H 20,N 6,C 4,C 5) 179.92 -0.000034 0.04 179.97
85. D(H 20,N 6,C 4,C 3) 0.74 0.000118 -0.20 0.54
86. D(C 7,N 6,C 4,C 5) -0.17 -0.000067 0.05 -0.13
87. D(C 7,N 6,C 4,C 3) -179.36 0.000085 -0.19 -179.55
88. D(H 14,C 7,N 6,C 4) -179.91 -0.000006 0.11 -179.79
89. D(N 8,C 7,N 6,H 20) -179.78 0.000196 -0.26 -180.05
90. D(N 8,C 7,N 6,C 4) 0.32 0.000231 -0.27 0.05
91. D(H 14,C 7,N 6,H 20) -0.01 -0.000041 0.12 0.11
92. D(C 5,N 8,C 7,H 14) 179.92 -0.000041 0.01 179.93
93. D(C 5,N 8,C 7,N 6) -0.32 -0.000288 0.38 0.06
94. D(C 7,N 8,C 5,C 4) 0.20 0.000236 -0.35 -0.16
95. D(C 7,N 8,C 5,N 2) -179.65 0.000041 -0.12 -179.78
96. D(H 17,C 9,N 2,C 1) 77.79 -0.000039 0.67 78.46
97. D(H 16,C 9,N 2,C 5) 23.09 0.000245 -2.20 20.89
98. D(H 16,C 9,N 2,C 1) -162.33 0.000012 0.57 -161.76
99. D(H 15,C 9,N 2,C 5) 144.17 0.000218 -2.02 142.15
100. D(H 15,C 9,N 2,C 1) -41.26 -0.000015 0.75 -40.50
101. D(H 19,C 13,N 0,C 1) -81.29 -0.000321 0.93 -80.36
102. D(H 18,C 13,N 0,C 3) -144.43 -0.000191 1.84 -142.59
103. D(H 18,C 13,N 0,C 1) 37.81 -0.000208 0.79 38.60
104. D(H 12,C 13,N 0,C 3) -22.50 -0.000146 2.05 -20.46
105. D(H 12,C 13,N 0,C 1) 159.74 -0.000162 0.99 160.73
----------------------------------------------------------------------------
Geometry step timings:
Preparation and reading OPT file: 0.000 s ( 0.499 %)
Internal coordinates : 0.000 s ( 0.575 %)
B/P matrices and projection : 0.004 s (56.743 %)
Hessian update/contruction : 0.000 s ( 6.229 %)
Making the step : 0.001 s (16.087 %)
Converting the step to Cartesian: 0.000 s ( 5.791 %)
Storing new data : 0.000 s ( 1.255 %)
Checking convergence : 0.000 s ( 1.073 %)
Final printing : 0.001 s (11.748 %)
Total time : 0.007 s
Time for energy+gradient : 33.827 s
Time for complete geometry iter : 33.863 s
*************************************************************
* GEOMETRY OPTIMIZATION CYCLE 6 *
*************************************************************
---------------------------------
CARTESIAN COORDINATES (ANGSTROEM)
---------------------------------
N 1.537869 0.653188 -0.111346
C 1.708570 -0.751043 -0.167351
N 0.539202 -1.523822 -0.117627
C 0.319465 1.378380 0.033670
C -0.798651 0.473439 0.085584
C -0.686840 -0.914420 0.019653
N -2.156503 0.707560 0.215517
C -2.767599 -0.512898 0.217477
N -1.906038 -1.524516 0.099104
C 0.664055 -2.976655 -0.157151
O 2.816438 -1.265373 -0.269498
O 0.276547 2.606304 0.097039
H 2.489385 2.469422 -0.481111
C 2.767678 1.443066 -0.185755
H -3.856727 -0.616982 0.306072
H 1.446040 -3.252616 -0.887017
H -0.316632 -3.398089 -0.439879
H 0.962092 -3.376778 0.834095
H 3.457872 0.972636 -0.907780
H 3.276712 1.481649 0.799501
H -2.583185 1.629367 0.291155
----------------------------
CARTESIAN COORDINATES (A.U.)
----------------------------
NO LB ZA FRAG MASS X Y Z
0 N 7.0000 0 14.007 2.906151 1.234346 -0.210413
1 C 6.0000 0 12.011 3.228730 -1.419265 -0.316248
2 N 7.0000 0 14.007 1.018944 -2.879606 -0.222284
3 C 6.0000 0 12.011 0.603701 2.604761 0.063627
4 C 6.0000 0 12.011 -1.509231 0.894670 0.161730
5 C 6.0000 0 12.011 -1.297940 -1.728003 0.037139
6 N 7.0000 0 14.007 -4.075200 1.337095 0.407269
7 C 6.0000 0 12.011 -5.230005 -0.969237 0.410971
8 N 7.0000 0 14.007 -3.601890 -2.880917 0.187279
9 C 6.0000 0 12.011 1.254882 -5.625062 -0.296972
10 O 8.0000 0 15.999 5.322297 -2.391209 -0.509277
11 O 8.0000 0 15.999 0.522598 4.925201 0.183377
12 H 1.0000 0 1.008 4.704256 4.666532 -0.909168
13 C 6.0000 0 12.011 5.230154 2.727000 -0.351026
14 H 1.0000 0 1.008 -7.288157 -1.165927 0.578393
15 H 1.0000 0 1.008 2.732620 -6.146553 -1.676218
16 H 1.0000 0 1.008 -0.598348 -6.421458 -0.831251
17 H 1.0000 0 1.008 1.818090 -6.381187 1.576211
18 H 1.0000 0 1.008 6.534431 1.838015 -1.715456
19 H 1.0000 0 1.008 6.192088 2.799911 1.510838
20 H 1.0000 0 1.008 -4.881513 3.079057 0.550203
--------------------------------
INTERNAL COORDINATES (ANGSTROEM)
--------------------------------
N 0 0 0 0.000000000000 0.00000000 0.00000000
C 1 0 0 1.415675966222 0.00000000 0.00000000
N 2 1 0 1.402527162209 116.39771200 0.00000000
C 1 2 3 1.425287043333 127.71925661 2.23251821
C 4 1 2 1.439373245425 110.35488322 358.38959759
C 3 2 1 1.376007480306 120.15932803 358.10082053
N 5 4 1 1.384001161627 131.23606836 180.11004773
C 7 5 4 1.364903247241 106.74642733 180.43647766
N 8 7 5 1.334042913559 112.87867460 0.03994173
C 3 2 1 1.458723040034 118.45335880 180.67383065
O 2 1 3 1.225700180963 121.90506222 179.17694977
O 4 1 2 1.230307030442 122.87989951 178.60371317
H 1 2 3 2.083462907482 143.37920182 197.15252065
C 13 1 2 1.103670892897 42.01168536 330.04516719
H 8 7 5 1.097670484638 121.94735935 180.19479528
H 10 3 2 1.104699341135 109.10413387 319.51880464
H 10 3 2 1.104214375631 108.12197844 198.26224322
H 10 3 2 1.109726409053 110.97068632 78.46962882
H 14 13 1 1.104079849995 112.26281844 120.20559586
H 14 13 1 1.109654769962 108.72023429 239.60659615
H 7 5 4 1.018580523372 124.82325346 0.52856537
---------------------------
INTERNAL COORDINATES (A.U.)
---------------------------
N 0 0 0 0.000000000000 0.00000000 0.00000000
C 1 0 0 2.675239870534 0.00000000 0.00000000
N 2 1 0 2.650392231961 116.39771200 0.00000000
C 1 2 3 2.693402174126 127.71925661 2.23251821
C 4 1 2 2.720021238346 110.35488322 358.38959759
C 3 2 1 2.600277296006 120.15932803 358.10082053
N 5 4 1 2.615383164505 131.23606836 180.11004773
C 7 5 4 2.579293336585 106.74642733 180.43647766
N 8 7 5 2.520975757525 112.87867460 0.03994173
C 3 2 1 2.756587050905 118.45335880 180.67383065
O 2 1 3 2.316237664318 121.90506222 179.17694977
O 4 1 2 2.324943348174 122.87989951 178.60371317
H 1 2 3 3.937174305324 143.37920182 197.15252065
C 13 1 2 2.085635729556 42.01168536 330.04516719
H 8 7 5 2.074296601255 121.94735935 180.19479528
H 10 3 2 2.087579215068 109.10413387 319.51880464
H 10 3 2 2.086662763081 108.12197844 198.26224322
H 10 3 2 2.097078996691 110.97068632 78.46962882
H 14 13 1 2.086408546472 112.26281844 120.20559586
H 14 13 1 2.096943618428 108.72023429 239.60659615
H 7 5 4 1.924838234519 124.82325346 0.52856537
------------------------------------------------------------------------------
___
/ \ - 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 ... 4613
Total number of primitive shell pairs ... 19499
Primitive shell pairs kept ... 11799
la=0 lb=0: 1348 shell pairs
la=1 lb=0: 1655 shell pairs
la=1 lb=1: 538 shell pairs
la=2 lb=0: 604 shell pairs
la=2 lb=1: 388 shell pairs
la=2 lb=2: 80 shell pairs
Checking whether 4 symmetric matrices of dimension 222 fit in memory
:Max Core in MB = 4096.00
MB in use = 9.67
MB left = 4086.33
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= 811.369773835293 Eh
Diagonalization of the overlap matrix:
Smallest eigenvalue ... 6.161e-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 ... 103837
Total number of batches ... 1633
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: 16.0 MB
----------------------------------------D-I-I-S--------------------------------------------
Iteration Energy (Eh) Delta-E RMSDP MaxDP DIISErr Damp Time(sec)
-------------------------------------------------------------------------------------------
*** Starting incremental Fock matrix formation ***
1 -639.8853257066934930 0.00e+00 1.40e-04 5.25e-03 1.81e-02 0.700 2.0
2 -639.8858795441610710 -5.54e-04 1.33e-04 4.82e-03 1.40e-02 0.700 1.6
***Turning on AO-DIIS***
3 -639.8863032762494640 -4.24e-04 1.03e-04 3.72e-03 1.02e-02 0.700 1.4
4 -639.8866024789101630 -2.99e-04 2.53e-04 9.08e-03 7.23e-03 0.000 1.4
*** Initializing SOSCF ***
---------------------------------------S-O-S-C-F--------------------------------------
Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec)
--------------------------------------------------------------------------------------
5 -639.8873006528538099 -6.98e-04 9.07e-06 1.64e-04 1.40e-04 1.5
*** Restarting incremental Fock matrix formation ***
6 -639.8873009753967835 -3.23e-07 1.15e-05 2.99e-04 4.67e-05 1.9
7 -639.8873007885567858 1.87e-07 7.38e-06 2.76e-04 8.67e-05 1.2
8 -639.8873010981194511 -3.10e-07 4.21e-06 7.93e-05 2.05e-05 1.4
9 -639.8873010888512454 9.27e-09 2.18e-06 5.97e-05 3.25e-05 1.5
**** Energy Check signals convergence ****
*****************************************************
* SUCCESS *
* SCF CONVERGED AFTER 9 CYCLES *
*****************************************************
**** ENERGY FILE WAS UPDATED (orca.en.tmp) ****
----------------
TOTAL SCF ENERGY
----------------
Total Energy : -639.88730110969163 Eh -17412.21868 eV
Components:
Nuclear Repulsion : 811.36977383529324 Eh 22078.49400 eV
Electronic Energy : -1451.25707494498488 Eh -39490.71268 eV
One Electron Energy: -2480.87390123562636 Eh -67508.01089 eV
Two Electron Energy: 1029.61682629064148 Eh 28017.29822 eV
Virial components:
Potential Energy : -1273.70685921282779 Eh -34659.32569 eV
Kinetic Energy : 633.81955810313616 Eh 17247.10700 eV
Virial Ratio : 2.00957329720893
DFT components:
N(Alpha) : 46.999998460401 electrons
N(Beta) : 46.999998460401 electrons
N(Total) : 93.999996920802 electrons
E(X) : -81.782629252274 Eh
E(C) : -3.210446796406 Eh
E(XC) : -84.993076048679 Eh
---------------
SCF CONVERGENCE
---------------
Last Energy change ... -9.2682e-09 Tolerance : 1.0000e-08
Last MAX-Density change ... 5.9659e-05 Tolerance : 1.0000e-07
Last RMS-Density change ... 2.1835e-06 Tolerance : 5.0000e-09
Last DIIS Error ... 1.4023e-04 Tolerance : 5.0000e-07
Last Orbital Gradient ... 3.2490e-05 Tolerance : 1.0000e-05
Last Orbital Rotation ... 8.1765e-05 Tolerance : 1.0000e-05
Total SCF time: 0 days 0 hours 0 min 15 sec
Finished LeanSCF after 15.6 sec
Maximum memory used throughout the entire LEANSCF-calculation: 24.7 MB
-------------------------------------------------------------------------------
DFT DISPERSION CORRECTION
DFTD4 V3.4.0
-------------------------------------------------------------------------------
------------------------- ----------------
Dispersion correction -0.025544433
------------------------- ----------------
------------------------- --------------------
FINAL SINGLE POINT ENERGY -639.912845543117
------------------------- --------------------
------------------------------------------------------------------------------
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 : 0.000327000 0.000246887 -0.000020651
2 C : 0.000354778 -0.000147827 -0.000037250
3 N : 0.000138401 -0.000411083 -0.000033087
4 C : 0.000031591 0.000446908 0.000014808
5 C : -0.000404208 0.000116940 0.000038474
6 C : -0.000591035 -0.000011588 0.000047990
7 N : -0.000366926 0.000003870 0.000031430
8 C : -0.000136653 -0.000018464 0.000011058
9 N : -0.000440156 -0.000189974 0.000023989
10 C : 0.000105787 -0.000546449 -0.000026914
11 O : 0.000431597 -0.000199227 -0.000050511
12 O : 0.000010227 0.000505236 0.000017953
13 H : 0.000060708 0.000074292 -0.000010585
14 C : 0.000417091 0.000282396 -0.000026610
15 H : -0.000087595 -0.000013055 0.000007231
16 H : 0.000031126 -0.000102226 -0.000022179
17 H : 0.000011793 -0.000126781 -0.000017205
18 H : 0.000029544 -0.000125911 0.000030863
19 H : 0.000095949 0.000037744 -0.000024325
20 H : 0.000103785 0.000059119 0.000029846
21 H : -0.000122807 0.000119195 0.000015674
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 ... 0.0016707641
RMS gradient ... 0.0002104965
MAX gradient ... 0.0005910352
------------------
CARTESIAN GRADIENT
------------------
1 N : -0.002537468 -0.002065147 -0.000163487
2 C : 0.001327084 -0.001083597 0.000718642
3 N : -0.000429660 0.002269084 -0.000246725
4 C : 0.000832491 0.001372897 0.000206494
5 C : 0.002050150 0.000235077 -0.000481592
6 C : 0.000681657 -0.000849156 0.000199245
7 N : -0.002971085 0.001938254 0.000299805
8 C : -0.000302599 -0.000252228 0.000382816
9 N : -0.000821703 -0.000610303 -0.000310670
10 C : -0.000083751 -0.001103987 -0.000267179
11 O : 0.000368602 0.000003821 -0.000519192
12 O : -0.000038394 -0.000021826 0.000071056
13 H : -0.000000659 0.000004763 0.000384549
14 C : 0.000843050 0.001235749 -0.000681416
15 H : -0.000143700 0.000479412 0.000014446
16 H : 0.000079127 0.000113296 0.000347680
17 H : 0.000026012 0.000108524 0.000015058
18 H : 0.000065462 0.000129600 -0.000099429
19 H : 0.000018071 -0.000439438 0.000544541
20 H : 0.000129400 0.000469544 -0.000215824
21 H : 0.000907915 -0.001934340 -0.000198818
Difference to translation invariance:
: -0.0000000000 0.0000000000 -0.0000000000
Difference to rotation invariance:
: -0.0000470668 0.0000830868 -0.0001378502
Norm of the Cartesian gradient ... 0.0072391840
RMS gradient ... 0.0009120515
MAX gradient ... 0.0029710854
-------
TIMINGS
-------
Total SCF gradient time .... 12.366 sec
Densities .... 0.001 sec ( 0.0%)
One electron gradient .... 0.444 sec ( 3.6%)
RI-J Coulomb gradient .... 2.483 sec ( 20.1%)
XC gradient .... 9.402 sec ( 76.0%)
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 .... -639.912845543 Eh
Current gradient norm .... 0.007239184 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 .... 0.998647651
Lowest eigenvalues of augmented Hessian:
-0.000093865 0.005701798 0.013853928 0.014120350 0.016789246
Length of the computed step .... 0.052059531
The final length of the internal step .... 0.052059531
Converting the step to Cartesian space:
Initial RMS(Int)= 0.0050804900
Transforming coordinates:
Iter 0: RMS(Cart)= 0.0096432318 RMS(Int)= 0.6130392291
done
Storing new coordinates .... done
The predicted energy change is .... -0.000047060
Previously predicted energy change .... -0.000209233
Actually observed energy change .... -0.000196283
Ratio of predicted to observed change .... 0.938106267
New trust radius .... 0.700000000
.--------------------.
----------------------|Geometry convergence|-------------------------
Item value Tolerance Converged
---------------------------------------------------------------------
Energy change -0.0001962833 0.0000050000 NO
RMS gradient 0.0004701143 0.0001000000 NO
MAX gradient 0.0021465184 0.0003000000 NO
RMS step 0.0050804900 0.0020000000 NO
MAX step 0.0200564817 0.0040000000 NO
-------------------------------------------------------------------------
........................................................
Max(Bonds) 0.0032 Max(Angles) 0.26
Max(Dihed) 1.15 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) 1.4157 0.000282 0.0001 1.4158
2. B(N 2,C 1) 1.4025 0.000141 0.0003 1.4028
3. B(C 3,N 0) 1.4253 -0.000037 0.0003 1.4256
4. B(C 4,C 3) 1.4394 0.000364 -0.0002 1.4392
5. B(C 5,C 4) 1.3939 0.000566 -0.0005 1.3934
6. B(C 5,N 2) 1.3760 0.000126 0.0001 1.3761
7. B(N 6,C 4) 1.3840 0.001953 -0.0021 1.3819
8. B(C 7,N 6) 1.3649 -0.000010 0.0003 1.3652
9. B(N 8,C 7) 1.3340 0.000565 -0.0003 1.3337
10. B(N 8,C 5) 1.3656 0.001368 -0.0012 1.3644
11. B(C 9,N 2) 1.4587 0.000757 -0.0008 1.4579
12. B(O 10,C 1) 1.2257 0.000375 -0.0003 1.2254
13. B(O 11,C 3) 1.2303 -0.000017 -0.0001 1.2302
14. B(C 13,H 12) 1.1037 -0.000098 0.0001 1.1037
15. B(C 13,N 0) 1.4635 0.001516 -0.0019 1.4616
16. B(H 14,C 7) 1.0977 0.000098 -0.0003 1.0974
17. B(H 15,C 9) 1.1047 -0.000201 0.0003 1.1050
18. B(H 16,C 9) 1.1042 -0.000069 0.0000 1.1043
19. B(H 17,C 9) 1.1097 -0.000118 0.0000 1.1098
20. B(H 18,C 13) 1.1041 -0.000159 0.0002 1.1043
21. B(H 19,C 13) 1.1097 -0.000115 0.0001 1.1097
22. B(H 20,N 6) 1.0186 -0.002147 0.0032 1.0218
23. A(C 1,N 0,C 13) 115.60 0.000115 -0.02 115.57
24. A(C 1,N 0,C 3) 127.72 0.001073 -0.23 127.49
25. A(C 3,N 0,C 13) 116.67 -0.001188 0.23 116.91
26. A(N 2,C 1,O 10) 121.69 0.000717 -0.14 121.56
27. A(N 0,C 1,N 2) 116.40 -0.001073 0.26 116.66
28. A(N 0,C 1,O 10) 121.91 0.000350 -0.08 121.82
29. A(C 1,N 2,C 9) 118.45 -0.000509 0.13 118.58
30. A(C 5,N 2,C 9) 121.34 -0.000285 0.05 121.39
31. A(C 1,N 2,C 5) 120.16 0.000792 -0.16 120.00
32. A(N 0,C 3,C 4) 110.35 -0.000516 0.13 110.48
33. A(C 4,C 3,O 11) 126.76 0.000204 -0.04 126.72
34. A(N 0,C 3,O 11) 122.88 0.000313 -0.09 122.79
35. A(C 3,C 4,N 6) 131.24 0.000241 -0.02 131.21
36. A(C 3,C 4,C 5) 124.19 0.000110 -0.02 124.17
37. A(C 5,C 4,N 6) 104.57 -0.000351 0.05 104.62
38. A(N 2,C 5,C 4) 121.14 -0.000392 0.08 121.22
39. A(C 4,C 5,N 8) 111.74 -0.000082 -0.00 111.74
40. A(N 2,C 5,N 8) 127.12 0.000474 -0.07 127.05
41. A(C 4,N 6,H 20) 124.82 -0.000129 0.01 124.83
42. A(C 4,N 6,C 7) 106.75 0.000234 -0.00 106.74
43. A(C 7,N 6,H 20) 128.43 -0.000105 -0.01 128.42
44. A(N 6,C 7,N 8) 112.88 0.000030 -0.04 112.84
45. A(N 8,C 7,H 14) 125.17 0.000492 -0.07 125.11
46. A(N 6,C 7,H 14) 121.95 -0.000522 0.11 122.06
47. A(C 5,N 8,C 7) 104.06 0.000169 0.00 104.07
48. A(H 16,C 9,H 17) 109.25 0.000129 -0.04 109.20
49. A(H 15,C 9,H 17) 108.06 -0.000078 0.03 108.09
50. A(N 2,C 9,H 17) 110.97 -0.000152 0.03 111.01
51. A(H 15,C 9,H 16) 111.36 0.000187 -0.07 111.29
52. A(N 2,C 9,H 16) 108.12 -0.000026 0.02 108.14
53. A(N 2,C 9,H 15) 109.10 -0.000060 0.02 109.12
54. A(N 0,C 13,H 18) 109.18 -0.000320 0.06 109.25
55. A(N 0,C 13,H 12) 107.68 0.000000 0.01 107.69
56. A(H 18,C 13,H 19) 107.98 -0.000205 0.05 108.03
57. A(H 12,C 13,H 19) 108.72 -0.000496 0.15 108.87
58. A(N 0,C 13,H 19) 111.04 0.000593 -0.12 110.93
59. A(H 12,C 13,H 18) 112.26 0.000448 -0.15 112.11
60. D(O 10,C 1,N 0,C 3) -178.59 -0.000209 -0.17 -178.76
61. D(N 2,C 1,N 0,C 3) 2.23 0.000181 -0.37 1.86
62. D(O 10,C 1,N 0,C 13) 0.10 -0.000216 -0.11 -0.01
63. D(N 2,C 1,N 0,C 13) -179.07 0.000175 -0.31 -179.39
64. D(C 9,N 2,C 1,N 0) -179.33 -0.000105 -0.16 -179.49
65. D(C 9,N 2,C 1,O 10) 1.49 0.000288 -0.36 1.13
66. D(C 5,N 2,C 1,O 10) 178.92 0.000257 0.03 178.95
67. D(C 5,N 2,C 1,N 0) -1.90 -0.000136 0.23 -1.67
68. D(O 11,C 3,N 0,C 13) -0.08 -0.000107 0.32 0.25
69. D(O 11,C 3,N 0,C 1) 178.60 -0.000099 0.35 178.95
70. D(C 4,C 3,N 0,C 1) -1.61 -0.000129 0.32 -1.29
71. D(C 4,C 3,N 0,C 13) 179.71 -0.000137 0.30 180.01
72. D(N 6,C 4,C 3,N 0) -179.89 -0.000018 0.05 -179.84
73. D(C 5,C 4,C 3,O 11) -179.45 -0.000019 -0.16 -179.61
74. D(C 5,C 4,C 3,N 0) 0.77 0.000012 -0.14 0.64
75. D(N 6,C 4,C 3,O 11) -0.11 -0.000049 0.02 -0.09
76. D(N 8,C 5,C 4,N 6) 0.18 0.000074 -0.12 0.07
77. D(N 2,C 5,C 4,N 6) 179.81 0.000024 -0.10 179.71
78. D(N 2,C 5,C 4,C 3) -0.70 0.000003 0.04 -0.66
79. D(N 8,C 5,N 2,C 9) -1.82 -0.000022 0.32 -1.49
80. D(N 8,C 5,N 2,C 1) -179.17 0.000014 -0.08 -179.25
81. D(N 8,C 5,C 4,C 3) 179.67 0.000053 0.03 179.70
82. D(C 4,C 5,N 2,C 9) 178.62 0.000039 0.30 178.92
83. D(C 4,C 5,N 2,C 1) 1.27 0.000076 -0.11 1.16
84. D(H 20,N 6,C 4,C 5) 179.96 -0.000005 0.03 179.99
85. D(H 20,N 6,C 4,C 3) 0.53 0.000019 -0.13 0.40
86. D(C 7,N 6,C 4,C 5) -0.13 0.000019 -0.00 -0.13
87. D(C 7,N 6,C 4,C 3) -179.56 0.000043 -0.16 -179.73
88. D(H 14,C 7,N 6,C 4) -179.81 0.000015 -0.04 -179.85
89. D(N 8,C 7,N 6,H 20) 179.94 -0.000086 0.09 180.03
90. D(N 8,C 7,N 6,C 4) 0.04 -0.000111 0.12 0.16
91. D(H 14,C 7,N 6,H 20) 0.10 0.000040 -0.07 0.03
92. D(C 5,N 8,C 7,H 14) 179.91 0.000019 -0.04 179.87
93. D(C 5,N 8,C 7,N 6) 0.07 0.000152 -0.19 -0.12
94. D(C 7,N 8,C 5,C 4) -0.16 -0.000138 0.20 0.04
95. D(C 7,N 8,C 5,N 2) -179.76 -0.000080 0.18 -179.58
96. D(H 17,C 9,N 2,C 1) 78.47 -0.000029 -0.22 78.25
97. D(H 16,C 9,N 2,C 5) 20.87 0.000024 -0.60 20.27
98. D(H 16,C 9,N 2,C 1) -161.74 0.000022 -0.24 -161.98
99. D(H 15,C 9,N 2,C 5) 142.12 0.000200 -0.66 141.47
100. D(H 15,C 9,N 2,C 1) -40.48 0.000197 -0.30 -40.78
101. D(H 19,C 13,N 0,C 1) -80.37 -0.000290 1.12 -79.25
102. D(H 18,C 13,N 0,C 3) -142.57 -0.000360 1.15 -141.42
103. D(H 18,C 13,N 0,C 1) 38.58 -0.000383 1.15 39.73
104. D(H 12,C 13,N 0,C 3) -20.44 -0.000006 1.00 -19.44
105. D(H 12,C 13,N 0,C 1) 160.72 -0.000029 1.00 161.72
----------------------------------------------------------------------------
Geometry step timings:
Preparation and reading OPT file: 0.000 s ( 1.385 %)
Internal coordinates : 0.000 s ( 0.982 %)
B/P matrices and projection : 0.001 s (32.620 %)
Hessian update/contruction : 0.000 s (10.428 %)
Making the step : 0.001 s (26.574 %)
Converting the step to Cartesian: 0.000 s ( 3.728 %)
Storing new data : 0.000 s ( 2.065 %)
Checking convergence : 0.000 s ( 1.940 %)
Final printing : 0.001 s (20.227 %)
Total time : 0.004 s
Time for energy+gradient : 29.662 s
Time for complete geometry iter : 29.697 s
*************************************************************
* GEOMETRY OPTIMIZATION CYCLE 7 *
*************************************************************
---------------------------------
CARTESIAN COORDINATES (ANGSTROEM)
---------------------------------
N 1.538557 0.655983 -0.111872
C 1.706800 -0.748633 -0.167244
N 0.539292 -1.524483 -0.113421
C 0.317799 1.378556 0.029512
C -0.799564 0.473233 0.085167
C -0.686542 -0.914205 0.022774
N -2.155554 0.707279 0.212438
C -2.766676 -0.513531 0.216529
N -1.904109 -1.524568 0.104542
C 0.664146 -2.976437 -0.155707
O 2.814347 -1.263057 -0.268817
O 0.273167 2.606580 0.086795
H 2.491517 2.473755 -0.461786
C 2.768569 1.442318 -0.183155
H -3.855423 -0.619581 0.304260
H 1.439254 -3.251758 -0.893557
H -0.318713 -3.398199 -0.430429
H 0.970641 -3.378304 0.832293
H 3.452326 0.982627 -0.918420
H 3.283821 1.462141 0.799480
H -2.583908 1.632101 0.284969
----------------------------
CARTESIAN COORDINATES (A.U.)
----------------------------
NO LB ZA FRAG MASS X Y Z
0 N 7.0000 0 14.007 2.907451 1.239627 -0.211408
1 C 6.0000 0 12.011 3.225385 -1.414712 -0.316046
2 N 7.0000 0 14.007 1.019114 -2.880855 -0.214334
3 C 6.0000 0 12.011 0.600553 2.605094 0.055769
4 C 6.0000 0 12.011 -1.510958 0.894281 0.160942
5 C 6.0000 0 12.011 -1.297376 -1.727597 0.043036
6 N 7.0000 0 14.007 -4.073406 1.336563 0.401450
7 C 6.0000 0 12.011 -5.228260 -0.970432 0.409181
8 N 7.0000 0 14.007 -3.598245 -2.881016 0.197555
9 C 6.0000 0 12.011 1.255055 -5.624650 -0.294243
10 O 8.0000 0 15.999 5.318346 -2.386832 -0.507990
11 O 8.0000 0 15.999 0.516211 4.925723 0.164020
12 H 1.0000 0 1.008 4.708285 4.674719 -0.872649
13 C 6.0000 0 12.011 5.231837 2.725587 -0.346113
14 H 1.0000 0 1.008 -7.285694 -1.170838 0.574968
15 H 1.0000 0 1.008 2.719797 -6.144932 -1.688577
16 H 1.0000 0 1.008 -0.602280 -6.421665 -0.813393
17 H 1.0000 0 1.008 1.834246 -6.384069 1.572806
18 H 1.0000 0 1.008 6.523951 1.856897 -1.735561
19 H 1.0000 0 1.008 6.205523 2.763046 1.510799
20 H 1.0000 0 1.008 -4.882879 3.084223 0.538513
--------------------------------
INTERNAL COORDINATES (ANGSTROEM)
--------------------------------
N 0 0 0 0.000000000000 0.00000000 0.00000000
C 1 0 0 1.415739018988 0.00000000 0.00000000
N 2 1 0 1.402824007809 116.63551030 0.00000000
C 1 2 3 1.425606056707 127.48200594 1.86629565
C 4 1 2 1.439169318347 110.47673458 358.70331947
C 3 2 1 1.376102002185 119.99325770 358.32461877
N 5 4 1 1.381912450464 131.21239657 180.16496881
C 7 5 4 1.365233508564 106.74208567 180.26936086
N 8 7 5 1.333700967536 112.83749480 0.16700461
C 3 2 1 1.457925544599 118.58169680 180.52072502
O 2 1 3 1.225401876902 121.81325050 179.38270693
O 4 1 2 1.230169081201 122.79642025 178.94881655
H 1 2 3 2.082034622849 143.63432321 196.09472670
C 13 1 2 1.103745567537 41.97690441 331.48522529
H 8 7 5 1.097412614400 122.05618006 180.16255364
H 10 3 2 1.104996167246 109.12188302 319.22765689
H 10 3 2 1.104250060181 108.14192251 198.03201050
H 10 3 2 1.109765353093 111.00598625 78.25197148
H 14 13 1 1.104288805545 112.10753403 120.19403283
H 14 13 1 1.109707153844 108.86803675 239.65833550
H 7 5 4 1.021784675339 124.83301981 0.39509789
---------------------------
INTERNAL COORDINATES (A.U.)
---------------------------
N 0 0 0 0.000000000000 0.00000000 0.00000000
C 1 0 0 2.675359022994 0.00000000 0.00000000
N 2 1 0 2.650953188849 116.63551030 0.00000000
C 1 2 3 2.694005022036 127.48200594 1.86629565
C 4 1 2 2.719635872019 110.47673458 358.70331947
C 3 2 1 2.600455916470 119.99325770 358.32461877
N 5 4 1 2.611436072433 131.21239657 180.16496881
C 7 5 4 2.579917440039 106.74208567 180.26936086
N 8 7 5 2.520329573188 112.83749480 0.16700461
C 3 2 1 2.755080002940 118.58169680 180.52072502
O 2 1 3 2.315673951339 121.81325050 179.38270693
O 4 1 2 2.324682661888 122.79642025 178.94881655
H 1 2 3 3.934475238527 143.63432321 196.09472670
C 13 1 2 2.085776844174 41.97690441 331.48522529
H 8 7 5 2.073809297127 122.05618006 180.16255364
H 10 3 2 2.088140135128 109.12188302 319.22765689
H 10 3 2 2.086730197108 108.14192251 198.03201050
H 10 3 2 2.097152590260 111.00598625 78.25197148
H 14 13 1 2.086803415235 112.10753403 120.19403283
H 14 13 1 2.097042609619 108.86803675 239.65833550
H 7 5 4 1.930893204229 124.83301981 0.39509789
------------------------------------------------------------------------------
___
/ \ - 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 ... 4614
Total number of primitive shell pairs ... 19499
Primitive shell pairs kept ... 11801
la=0 lb=0: 1349 shell pairs
la=1 lb=0: 1655 shell pairs
la=1 lb=1: 538 shell pairs
la=2 lb=0: 604 shell pairs
la=2 lb=1: 388 shell pairs
la=2 lb=2: 80 shell pairs
Checking whether 4 symmetric matrices of dimension 222 fit in memory
:Max Core in MB = 4096.00
MB in use = 9.67
MB left = 4086.33
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= 811.546741191276 Eh
Diagonalization of the overlap matrix:
Smallest eigenvalue ... 6.159e-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 ... 103830
Total number of batches ... 1633
Average number of points per batch ... 63
Average number of grid points per atom ... 4944
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: 16.0 MB
----------------------------------------D-I-I-S--------------------------------------------
Iteration Energy (Eh) Delta-E RMSDP MaxDP DIISErr Damp Time(sec)
-------------------------------------------------------------------------------------------
*** Starting incremental Fock matrix formation ***
1 -639.8872205203672365 0.00e+00 4.16e-05 1.40e-03 4.84e-03 0.700 1.9
2 -639.8872603064589839 -3.98e-05 3.87e-05 1.29e-03 3.74e-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 -639.8872906811475332 -3.04e-05 1.00e-04 3.26e-03 2.72e-03 1.3
*** Restarting incremental Fock matrix formation ***
4 -639.8873616358187064 -7.10e-05 3.28e-05 1.16e-03 1.24e-04 1.7
5 -639.8873571166732290 4.52e-06 2.52e-05 8.99e-04 4.09e-04 1.3
6 -639.8873622917869852 -5.18e-06 9.59e-06 3.91e-04 3.83e-05 1.3
7 -639.8873619558160044 3.36e-07 6.93e-06 2.58e-04 9.07e-05 1.4
8 -639.8873623651222715 -4.09e-07 3.64e-06 1.12e-04 1.52e-05 1.3
9 -639.8873623208376102 4.43e-08 2.56e-06 7.82e-05 3.18e-05 1.2
10 -639.8873623737379148 -5.29e-08 8.98e-07 2.81e-05 6.22e-06 1.5
11 -639.8873623651566049 8.58e-09 6.26e-07 2.33e-05 1.47e-05 1.4
**** Energy Check signals convergence ****
*****************************************************
* SUCCESS *
* SCF CONVERGED AFTER 11 CYCLES *
*****************************************************
**** ENERGY FILE WAS UPDATED (orca.en.tmp) ****
----------------
TOTAL SCF ENERGY
----------------
Total Energy : -639.88736237469288 Eh -17412.22035 eV
Components:
Nuclear Repulsion : 811.54674119127594 Eh 22083.30952 eV
Electronic Energy : -1451.43410356596883 Eh -39495.52987 eV
One Electron Energy: -2481.23024880420598 Eh -67517.70760 eV
Two Electron Energy: 1029.79614523823716 Eh 28022.17773 eV
Virial components:
Potential Energy : -1273.71484788673661 Eh -34659.54307 eV
Kinetic Energy : 633.82748551204384 Eh 17247.32272 eV
Virial Ratio : 2.00956076692975
DFT components:
N(Alpha) : 46.999994525423 electrons
N(Beta) : 46.999994525423 electrons
N(Total) : 93.999989050846 electrons
E(X) : -81.784430740406 Eh
E(C) : -3.210634000750 Eh
E(XC) : -84.995064741156 Eh
---------------
SCF CONVERGENCE
---------------
Last Energy change ... -8.5813e-09 Tolerance : 1.0000e-08
Last MAX-Density change ... 2.3255e-05 Tolerance : 1.0000e-07
Last RMS-Density change ... 6.2563e-07 Tolerance : 5.0000e-09
Last DIIS Error ... 2.7182e-03 Tolerance : 5.0000e-07
Last Orbital Gradient ... 1.4694e-05 Tolerance : 1.0000e-05
Last Orbital Rotation ... 1.6765e-05 Tolerance : 1.0000e-05
Total SCF time: 0 days 0 hours 0 min 17 sec
Finished LeanSCF after 17.2 sec
Maximum memory used throughout the entire LEANSCF-calculation: 24.8 MB
-------------------------------------------------------------------------------
DFT DISPERSION CORRECTION
DFTD4 V3.4.0
-------------------------------------------------------------------------------
------------------------- ----------------
Dispersion correction -0.025548561
------------------------- ----------------
------------------------- --------------------
FINAL SINGLE POINT ENERGY -639.912910935767
------------------------- --------------------
------------------------------------------------------------------------------
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 ( 9.5 sec)
Dispersion correction ... done ( 0.0 sec)
-------------------
DISPERSION GRADIENT
-------------------
1 N : 0.000327427 0.000247462 -0.000020826
2 C : 0.000353430 -0.000146844 -0.000037148
3 N : 0.000138312 -0.000411674 -0.000031642
4 C : 0.000030579 0.000446630 0.000013548
5 C : -0.000409540 0.000113579 0.000038646
6 C : -0.000606242 -0.000005190 0.000049537
7 N : -0.000363993 0.000001107 0.000031289
8 C : -0.000118662 -0.000018811 0.000009730
9 N : -0.000439421 -0.000189420 0.000025556
10 C : 0.000105599 -0.000546404 -0.000027039
11 O : 0.000431571 -0.000198746 -0.000050341
12 O : 0.000009504 0.000505597 0.000015950
13 H : 0.000060611 0.000074122 -0.000010051
14 C : 0.000417886 0.000281785 -0.000025877
15 H : -0.000087342 -0.000013110 0.000007134
16 H : 0.000031092 -0.000102524 -0.000022450
17 H : 0.000011870 -0.000126794 -0.000016890
18 H : 0.000029626 -0.000125655 0.000030599
19 H : 0.000096058 0.000038072 -0.000024630
20 H : 0.000103958 0.000058439 0.000029789
21 H : -0.000122325 0.000118378 0.000015117
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 ... 0.0016747828
RMS gradient ... 0.0002110028
MAX gradient ... 0.0006062416
------------------
CARTESIAN GRADIENT
------------------
1 N : -0.000438157 -0.000595098 -0.000171081
2 C : 0.000851673 -0.000436392 0.000295215
3 N : -0.000143993 0.000679078 -0.000125610
4 C : 0.000103698 0.000820931 0.000418714
5 C : 0.000275022 0.000107801 -0.000257941
6 C : 0.000035964 -0.000176363 0.000052324
7 N : -0.000115294 -0.000560444 0.000087618
8 C : -0.000074381 -0.000452696 -0.000054902
9 N : -0.000180116 -0.000131197 0.000122216
10 C : -0.000335677 -0.000741919 -0.000180998
11 O : -0.000352154 0.000174029 -0.000289450
12 O : 0.000167069 -0.000394491 -0.000079858
13 H : 0.000088289 0.000015913 0.000236602
14 C : 0.000315340 0.000746974 -0.000556318
15 H : 0.000027360 0.000293805 -0.000021700
16 H : 0.000109907 0.000118294 0.000175656
17 H : 0.000058226 0.000000420 0.000017545
18 H : -0.000016876 0.000088119 -0.000052971
19 H : -0.000065974 -0.000425179 0.000386069
20 H : -0.000052346 0.000349758 -0.000033811
21 H : -0.000257579 0.000518656 0.000032679
Difference to translation invariance:
: 0.0000000000 -0.0000000000 -0.0000000000
Difference to rotation invariance:
: -0.0000621848 0.0001019128 -0.0001309934
Norm of the Cartesian gradient ... 0.0026170007
RMS gradient ... 0.0003297111
MAX gradient ... 0.0008516734
-------
TIMINGS
-------
Total SCF gradient time .... 12.276 sec
Densities .... 0.001 sec ( 0.0%)
One electron gradient .... 0.428 sec ( 3.5%)
RI-J Coulomb gradient .... 2.287 sec ( 18.6%)
XC gradient .... 9.525 sec ( 77.6%)
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 .... -639.912910936 Eh
Current gradient norm .... 0.002617001 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 .... 0.994213258
Lowest eigenvalues of augmented Hessian:
-0.000078988 0.004405023 0.010099503 0.014057473 0.016897638
Length of the computed step .... 0.108049636
The final length of the internal step .... 0.108049636
Converting the step to Cartesian space:
Initial RMS(Int)= 0.0105445647
Transforming coordinates:
Iter 0: RMS(Cart)= 0.0197230816 RMS(Int)= 1.0617016958
done
Storing new coordinates .... done
The predicted energy change is .... -0.000039955
Previously predicted energy change .... -0.000047060
Actually observed energy change .... -0.000065393
Ratio of predicted to observed change .... 1.389563232
New trust radius .... 0.700000000
.--------------------.
----------------------|Geometry convergence|-------------------------
Item value Tolerance Converged
---------------------------------------------------------------------
Energy change -0.0000653927 0.0000050000 NO
RMS gradient 0.0001897828 0.0001000000 NO
MAX gradient 0.0006080917 0.0003000000 NO
RMS step 0.0105445647 0.0020000000 NO
MAX step 0.0471360224 0.0040000000 NO
-------------------------------------------------------------------------
........................................................
Max(Bonds) 0.0021 Max(Angles) 0.30
Max(Dihed) 2.70 Max(Improp) 0.00
---------------------------------------------------------------------
The optimization has not yet converged - more geometry cycles are needed
---------------------------------------------------------------------------
Redundant Internal Coordinates
(Angstroem and degrees)
Definition Value dE/dq Step New-Value
----------------------------------------------------------------------------
1. B(C 1,N 0) 1.4157 0.000298 -0.0003 1.4154
2. B(N 2,C 1) 1.4028 0.000335 -0.0003 1.4025
3. B(C 3,N 0) 1.4256 0.000076 0.0002 1.4258
4. B(C 4,C 3) 1.4392 0.000318 -0.0005 1.4387
5. B(C 5,C 4) 1.3934 0.000188 -0.0004 1.3930
6. B(C 5,N 2) 1.3761 -0.000006 0.0002 1.3763
7. B(N 6,C 4) 1.3819 0.000337 -0.0016 1.3803
8. B(C 7,N 6) 1.3652 0.000084 0.0003 1.3655
9. B(N 8,C 7) 1.3337 -0.000011 -0.0001 1.3336
10. B(N 8,C 5) 1.3644 0.000306 -0.0010 1.3635
11. B(C 9,N 2) 1.4579 0.000518 -0.0014 1.4566
12. B(O 10,C 1) 1.2254 -0.000367 0.0001 1.2255
13. B(O 11,C 3) 1.2302 -0.000404 0.0002 1.2303
14. B(C 13,H 12) 1.1037 -0.000066 0.0001 1.1039
15. B(C 13,N 0) 1.4616 0.000608 -0.0021 1.4595
16. B(H 14,C 7) 1.0974 -0.000057 -0.0001 1.0973
17. B(H 15,C 9) 1.1050 -0.000068 0.0003 1.1053
18. B(H 16,C 9) 1.1043 -0.000057 0.0001 1.1043
19. B(H 17,C 9) 1.1098 -0.000084 0.0001 1.1099
20. B(H 18,C 13) 1.1043 -0.000123 0.0004 1.1047
21. B(H 19,C 13) 1.1097 -0.000047 0.0000 1.1097
22. B(H 20,N 6) 1.0218 0.000579 0.0005 1.0223
23. A(C 1,N 0,C 13) 115.58 0.000272 -0.07 115.52
24. A(C 1,N 0,C 3) 127.48 0.000148 -0.20 127.28
25. A(C 3,N 0,C 13) 116.92 -0.000420 0.30 117.22
26. A(N 2,C 1,O 10) 121.55 0.000128 -0.13 121.42
27. A(N 0,C 1,N 2) 116.64 -0.000234 0.24 116.87
28. A(N 0,C 1,O 10) 121.81 0.000104 -0.10 121.71
29. A(C 1,N 2,C 9) 118.58 0.000050 0.09 118.67
30. A(C 5,N 2,C 9) 121.39 -0.000239 0.11 121.49
31. A(C 1,N 2,C 5) 119.99 0.000189 -0.15 119.84
32. A(N 0,C 3,C 4) 110.48 -0.000072 0.11 110.59
33. A(C 4,C 3,O 11) 126.73 0.000217 -0.07 126.65
34. A(N 0,C 3,O 11) 122.80 -0.000145 -0.04 122.76
35. A(C 3,C 4,N 6) 131.21 0.000167 -0.04 131.17
36. A(C 3,C 4,C 5) 124.17 0.000038 -0.02 124.15
37. A(C 5,C 4,N 6) 104.62 -0.000205 0.07 104.68
38. A(N 2,C 5,C 4) 121.22 -0.000072 0.07 121.29
39. A(C 4,C 5,N 8) 111.74 0.000096 -0.04 111.70
40. A(N 2,C 5,N 8) 127.05 -0.000024 -0.03 127.01
41. A(C 4,N 6,H 20) 124.83 -0.000042 0.02 124.85
42. A(C 4,N 6,C 7) 106.74 0.000115 -0.01 106.73
43. A(C 7,N 6,H 20) 128.42 -0.000074 -0.01 128.41
44. A(N 6,C 7,N 8) 112.84 0.000032 -0.06 112.78
45. A(N 8,C 7,H 14) 125.11 0.000282 -0.07 125.03
46. A(N 6,C 7,H 14) 122.06 -0.000313 0.13 122.18
47. A(C 5,N 8,C 7) 104.07 -0.000037 0.04 104.10
48. A(H 16,C 9,H 17) 109.21 0.000025 -0.04 109.17
49. A(H 15,C 9,H 17) 108.09 0.000003 0.03 108.12
50. A(N 2,C 9,H 17) 111.01 -0.000116 0.05 111.06
51. A(H 15,C 9,H 16) 111.29 0.000114 -0.08 111.21
52. A(N 2,C 9,H 16) 108.14 0.000118 -0.02 108.12
53. A(N 2,C 9,H 15) 109.12 -0.000146 0.06 109.18
54. A(N 0,C 13,H 18) 109.24 -0.000395 0.15 109.39
55. A(N 0,C 13,H 12) 107.69 0.000186 -0.06 107.63
56. A(H 18,C 13,H 19) 108.03 0.000034 0.02 108.05
57. A(H 12,C 13,H 19) 108.87 -0.000366 0.26 109.12
58. A(N 0,C 13,H 19) 110.93 0.000206 -0.13 110.79
59. A(H 12,C 13,H 18) 112.11 0.000341 -0.24 111.86
60. D(O 10,C 1,N 0,C 3) -178.75 -0.000141 -0.32 -179.07
61. D(N 2,C 1,N 0,C 3) 1.87 0.000102 -0.77 1.09
62. D(O 10,C 1,N 0,C 13) -0.03 -0.000157 -0.01 -0.04
63. D(N 2,C 1,N 0,C 13) -179.41 0.000086 -0.47 -179.88
64. D(C 9,N 2,C 1,N 0) -179.48 -0.000077 -0.27 -179.74
65. D(C 9,N 2,C 1,O 10) 1.14 0.000166 -0.72 0.42
66. D(C 5,N 2,C 1,O 10) 178.94 0.000167 0.10 179.04
67. D(C 5,N 2,C 1,N 0) -1.68 -0.000076 0.56 -1.12
68. D(O 11,C 3,N 0,C 13) 0.24 -0.000001 0.11 0.35
69. D(O 11,C 3,N 0,C 1) 178.95 -0.000010 0.41 179.35
70. D(C 4,C 3,N 0,C 1) -1.30 -0.000083 0.63 -0.66
71. D(C 4,C 3,N 0,C 13) 179.99 -0.000075 0.34 180.33
72. D(N 6,C 4,C 3,N 0) -179.84 0.000021 -0.02 -179.86
73. D(C 5,C 4,C 3,O 11) -179.62 -0.000041 -0.08 -179.70
74. D(C 5,C 4,C 3,N 0) 0.64 0.000037 -0.32 0.31
75. D(N 6,C 4,C 3,O 11) -0.09 -0.000057 0.22 0.13
76. D(N 8,C 5,C 4,N 6) 0.07 -0.000000 -0.05 0.01
77. D(N 2,C 5,C 4,N 6) 179.71 -0.000012 -0.03 179.67
78. D(N 2,C 5,C 4,C 3) -0.66 -0.000023 0.20 -0.46
79. D(N 8,C 5,N 2,C 9) -1.50 0.000040 0.53 -0.97
80. D(N 8,C 5,N 2,C 1) -179.24 0.000031 -0.29 -179.53
81. D(N 8,C 5,C 4,C 3) 179.70 -0.000011 0.18 179.88
82. D(C 4,C 5,N 2,C 9) 178.92 0.000052 0.51 179.43
83. D(C 4,C 5,N 2,C 1) 1.18 0.000044 -0.31 0.87
84. D(H 20,N 6,C 4,C 5) 179.99 0.000006 0.03 180.02
85. D(H 20,N 6,C 4,C 3) 0.40 0.000020 -0.23 0.17
86. D(C 7,N 6,C 4,C 5) -0.13 -0.000021 0.12 -0.01
87. D(C 7,N 6,C 4,C 3) -179.73 -0.000008 -0.14 -179.87
88. D(H 14,C 7,N 6,C 4) -179.84 0.000029 -0.10 -179.94
89. D(N 8,C 7,N 6,H 20) -179.96 0.000008 -0.05 -180.01
90. D(N 8,C 7,N 6,C 4) 0.17 0.000037 -0.15 0.02
91. D(H 14,C 7,N 6,H 20) 0.03 0.000001 -0.01 0.02
92. D(C 5,N 8,C 7,H 14) 179.88 -0.000027 0.09 179.97
93. D(C 5,N 8,C 7,N 6) -0.12 -0.000036 0.12 -0.01
94. D(C 7,N 8,C 5,C 4) 0.03 0.000021 -0.04 -0.01
95. D(C 7,N 8,C 5,N 2) -179.58 0.000034 -0.06 -179.65
96. D(H 17,C 9,N 2,C 1) 78.25 0.000006 -0.46 77.80
97. D(H 16,C 9,N 2,C 5) 20.26 0.000030 -1.31 18.95
98. D(H 16,C 9,N 2,C 1) -161.97 0.000042 -0.49 -162.46
99. D(H 15,C 9,N 2,C 5) 141.46 0.000154 -1.39 140.07
100. D(H 15,C 9,N 2,C 1) -40.77 0.000165 -0.57 -41.34
101. D(H 19,C 13,N 0,C 1) -79.26 -0.000274 2.38 -76.87
102. D(H 18,C 13,N 0,C 3) -141.41 -0.000362 2.70 -138.71
103. D(H 18,C 13,N 0,C 1) 39.72 -0.000355 2.43 42.15
104. D(H 12,C 13,N 0,C 3) -19.43 -0.000069 2.46 -16.97
105. D(H 12,C 13,N 0,C 1) 161.71 -0.000062 2.18 163.89
----------------------------------------------------------------------------
Geometry step timings:
Preparation and reading OPT file: 0.000 s ( 0.861 %)
Internal coordinates : 0.000 s ( 1.056 %)
B/P matrices and projection : 0.001 s (33.954 %)
Hessian update/contruction : 0.000 s (10.308 %)
Making the step : 0.001 s (28.063 %)
Converting the step to Cartesian: 0.000 s ( 3.862 %)
Storing new data : 0.000 s ( 1.223 %)
Checking convergence : 0.000 s ( 1.612 %)
Final printing : 0.001 s (19.061 %)
Total time : 0.004 s
Time for energy+gradient : 31.251 s
Time for complete geometry iter : 31.283 s
*************************************************************
* GEOMETRY OPTIMIZATION CYCLE 8 *
*************************************************************
---------------------------------
CARTESIAN COORDINATES (ANGSTROEM)
---------------------------------
N 1.538666 0.658527 -0.110913
C 1.704651 -0.746079 -0.165620
N 0.539826 -1.524925 -0.104715
C 0.315345 1.378916 0.021405
C -0.800865 0.473352 0.082588
C -0.686318 -0.913767 0.026256
N -2.155575 0.707860 0.205081
C -2.766614 -0.513288 0.215334
N -1.902927 -1.523822 0.108325
C 0.665796 -2.975273 -0.151953
O 2.812555 -1.260469 -0.264518
O 0.268206 2.607292 0.071971
H 2.491539 2.480906 -0.419854
C 2.769430 1.440042 -0.179184
H -3.855096 -0.621505 0.302871
H 1.428027 -3.249333 -0.904042
H -0.321138 -3.397518 -0.411266
H 0.988561 -3.379692 0.829917
H 3.437965 1.005440 -0.943714
H 3.302257 1.421763 0.794112
H -2.584544 1.633394 0.272273
----------------------------
CARTESIAN COORDINATES (A.U.)
----------------------------
NO LB ZA FRAG MASS X Y Z
0 N 7.0000 0 14.007 2.907657 1.244435 -0.209595
1 C 6.0000 0 12.011 3.221324 -1.409885 -0.312977
2 N 7.0000 0 14.007 1.020124 -2.881691 -0.197884
3 C 6.0000 0 12.011 0.595916 2.605773 0.040450
4 C 6.0000 0 12.011 -1.513416 0.894506 0.156069
5 C 6.0000 0 12.011 -1.296953 -1.726769 0.049616
6 N 7.0000 0 14.007 -4.073447 1.337661 0.387547
7 C 6.0000 0 12.011 -5.228144 -0.969973 0.406922
8 N 7.0000 0 14.007 -3.596010 -2.879606 0.204705
9 C 6.0000 0 12.011 1.258173 -5.622452 -0.287149
10 O 8.0000 0 15.999 5.314959 -2.381940 -0.499866
11 O 8.0000 0 15.999 0.506836 4.927068 0.136005
12 H 1.0000 0 1.008 4.708327 4.688232 -0.793410
13 C 6.0000 0 12.011 5.233464 2.721286 -0.338609
14 H 1.0000 0 1.008 -7.285075 -1.174475 0.572343
15 H 1.0000 0 1.008 2.698580 -6.140349 -1.708393
16 H 1.0000 0 1.008 -0.606863 -6.420379 -0.777181
17 H 1.0000 0 1.008 1.868110 -6.386693 1.568316
18 H 1.0000 0 1.008 6.496812 1.900007 -1.783361
19 H 1.0000 0 1.008 6.240361 2.686742 1.500654
20 H 1.0000 0 1.008 -4.884081 3.086667 0.514522
--------------------------------
INTERNAL COORDINATES (ANGSTROEM)
--------------------------------
N 0 0 0 0.000000000000 0.00000000 0.00000000
C 1 0 0 1.415436663882 0.00000000 0.00000000
N 2 1 0 1.402543297295 116.87143742 0.00000000
C 1 2 3 1.425826705422 127.27033617 1.08914077
C 4 1 2 1.438650168217 110.58508530 359.33958244
C 3 2 1 1.376262118006 119.83178927 358.88040663
N 5 4 1 1.380303351527 131.17188419 180.14139799
C 7 5 4 1.365531092125 106.73295732 180.13084308
N 8 7 5 1.333636526543 112.78134947 0.00000000
C 3 2 1 1.456574555359 118.66596436 180.26613590
O 2 1 3 1.225490853479 121.71301127 179.84392367
O 4 1 2 1.230320059316 122.76073377 179.35496598
H 1 2 3 2.079537828193 144.11125171 193.96563586
C 13 1 2 1.103875725899 41.98214547 334.71944253
H 8 7 5 1.097344535990 122.18458643 180.05060694
H 10 3 2 1.105324826118 109.18323066 318.66069092
H 10 3 2 1.104342979317 108.12198500 197.54111639
H 10 3 2 1.109865081681 111.05650341 77.79495763
H 14 13 1 1.104682684311 111.86496802 120.19229729
H 14 13 1 1.109749676171 109.12412382 239.70482508
H 7 5 4 1.022322358035 124.85249435 0.16229667
---------------------------
INTERNAL COORDINATES (A.U.)
---------------------------
N 0 0 0 0.000000000000 0.00000000 0.00000000
C 1 0 0 2.674787654649 0.00000000 0.00000000
N 2 1 0 2.650422722855 116.87143742 0.00000000
C 1 2 3 2.694421987679 127.27033617 1.08914077
C 4 1 2 2.718654820450 110.58508530 359.33958244
C 3 2 1 2.600758491522 119.83178927 358.88040663
N 5 4 1 2.608395316120 131.17188419 180.14139799
C 7 5 4 2.580479791470 106.73295732 180.13084308
N 8 7 5 2.520207797360 112.78134947 0.00000000
C 3 2 1 2.752527003266 118.66596436 180.26613590
O 2 1 3 2.315842092701 121.71301127 179.84392367
O 4 1 2 2.324967969176 122.76073377 179.35496598
H 1 2 3 3.929756980414 144.11125171 193.96563586
C 13 1 2 2.086022807832 41.98214547 334.71944253
H 8 7 5 2.073680647576 122.18458643 180.05060694
H 10 3 2 2.088761210388 109.18323066 318.66069092
H 10 3 2 2.086905788828 108.12198500 197.54111639
H 10 3 2 2.097341049979 111.05650341 77.79495763
H 14 13 1 2.087547738233 111.86496802 120.19229729
H 14 13 1 2.097122965171 109.12412382 239.70482508
H 7 5 4 1.931909277271 124.85249435 0.16229667
------------------------------------------------------------------------------
___
/ \ - 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 ... 4613
Total number of primitive shell pairs ... 19499
Primitive shell pairs kept ... 11798
la=0 lb=0: 1349 shell pairs
la=1 lb=0: 1654 shell pairs
la=1 lb=1: 538 shell pairs
la=2 lb=0: 604 shell pairs
la=2 lb=1: 388 shell pairs
la=2 lb=2: 80 shell pairs
Checking whether 4 symmetric matrices of dimension 222 fit in memory
:Max Core in MB = 4096.00
MB in use = 9.67
MB left = 4086.33
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= 811.760853688313 Eh
Diagonalization of the overlap matrix:
Smallest eigenvalue ... 6.173e-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 ... 103830
Total number of batches ... 1633
Average number of points per batch ... 63
Average number of grid points per atom ... 4944
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: 16.0 MB
----------------------------------------D-I-I-S--------------------------------------------
Iteration Energy (Eh) Delta-E RMSDP MaxDP DIISErr Damp Time(sec)
-------------------------------------------------------------------------------------------
*** Starting incremental Fock matrix formation ***
1 -639.8869292657039978 0.00e+00 7.77e-05 2.92e-03 1.02e-02 0.700 2.0
2 -639.8870645085936530 -1.35e-04 7.34e-05 2.68e-03 7.90e-03 0.700 1.5
***Turning on AO-DIIS***
3 -639.8871682701327472 -1.04e-04 5.77e-05 2.03e-03 5.74e-03 0.700 1.6
4 -639.8872416360271700 -7.34e-05 1.43e-04 4.88e-03 4.08e-03 0.000 1.5
*** Initializing SOSCF ***
---------------------------------------S-O-S-C-F--------------------------------------
Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec)
--------------------------------------------------------------------------------------
5 -639.8874136257073815 -1.72e-04 1.02e-05 3.71e-04 2.59e-04 1.5
*** Restarting incremental Fock matrix formation ***
6 -639.8874134694111717 1.56e-07 2.63e-05 1.07e-03 1.09e-04 2.0
7 -639.8874099740015708 3.50e-06 2.10e-05 8.02e-04 3.73e-04 1.3
8 -639.8874138388906658 -3.86e-06 4.47e-06 1.42e-04 1.84e-05 1.4
9 -639.8874137716601354 6.72e-08 3.29e-06 1.14e-04 5.24e-05 1.5
10 -639.8874138500406161 -7.84e-08 1.27e-06 4.65e-05 7.15e-06 1.5
11 -639.8874138491565873 8.84e-10 8.44e-07 3.14e-05 1.26e-05 1.4
**** Energy Check signals convergence ****
*****************************************************
* SUCCESS *
* SCF CONVERGED AFTER 11 CYCLES *
*****************************************************
**** ENERGY FILE WAS UPDATED (orca.en.tmp) ****
----------------
TOTAL SCF ENERGY
----------------
Total Energy : -639.88741385410697 Eh -17412.22175 eV
Components:
Nuclear Repulsion : 811.76085368831343 Eh 22089.13582 eV
Electronic Energy : -1451.64826754242040 Eh -39501.35757 eV
One Electron Energy: -2481.65529510080887 Eh -67529.27370 eV
Two Electron Energy: 1030.00702755838847 Eh 28027.91613 eV
Virial components:
Potential Energy : -1273.72469627481087 Eh -34659.81106 eV
Kinetic Energy : 633.83728242070401 Eh 17247.58931 eV
Virial Ratio : 2.00954524386811
DFT components:
N(Alpha) : 46.999989467307 electrons
N(Beta) : 46.999989467307 electrons
N(Total) : 93.999978934615 electrons
E(X) : -81.786867272231 Eh
E(C) : -3.210867189979 Eh
E(XC) : -84.997734462210 Eh
---------------
SCF CONVERGENCE
---------------
Last Energy change ... -8.8403e-10 Tolerance : 1.0000e-08
Last MAX-Density change ... 3.1446e-05 Tolerance : 1.0000e-07
Last RMS-Density change ... 8.4384e-07 Tolerance : 5.0000e-09
Last DIIS Error ... 2.5873e-04 Tolerance : 5.0000e-07
Last Orbital Gradient ... 1.2591e-05 Tolerance : 1.0000e-05
Last Orbital Rotation ... 2.3066e-05 Tolerance : 1.0000e-05
Total SCF time: 0 days 0 hours 0 min 18 sec
Finished LeanSCF after 18.8 sec
Maximum memory used throughout the entire LEANSCF-calculation: 24.8 MB
-------------------------------------------------------------------------------
DFT DISPERSION CORRECTION
DFTD4 V3.4.0
-------------------------------------------------------------------------------
------------------------- ----------------
Dispersion correction -0.025555491
------------------------- ----------------
------------------------- --------------------
FINAL SINGLE POINT ENERGY -639.912969344895
------------------------- --------------------
------------------------------------------------------------------------------
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 ( 9.5 sec)
Dispersion correction ... done ( 0.0 sec)
-------------------
DISPERSION GRADIENT
-------------------
1 N : 0.000327786 0.000247972 -0.000020500
2 C : 0.000352356 -0.000145775 -0.000036639
3 N : 0.000138400 -0.000412307 -0.000028639
4 C : 0.000029377 0.000446652 0.000011263
5 C : -0.000413372 0.000111044 0.000038223
6 C : -0.000613069 -0.000002043 0.000049877
7 N : -0.000362435 -0.000000603 0.000030695
8 C : -0.000109387 -0.000018683 0.000009354
9 N : -0.000438868 -0.000188793 0.000026734
10 C : 0.000105860 -0.000546604 -0.000026923
11 O : 0.000431302 -0.000198073 -0.000049138
12 O : 0.000008758 0.000506225 0.000013260
13 H : 0.000060302 0.000073908 -0.000008940
14 C : 0.000418989 0.000280950 -0.000024972
15 H : -0.000087229 -0.000013168 0.000007108
16 H : 0.000031132 -0.000103063 -0.000022920
17 H : 0.000011961 -0.000126836 -0.000016197
18 H : 0.000029726 -0.000125068 0.000030210
19 H : 0.000096449 0.000038949 -0.000025569
20 H : 0.000104220 0.000056979 0.000029404
21 H : -0.000122258 0.000118337 0.000014310
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 ... 0.0016768733
RMS gradient ... 0.0002112662
MAX gradient ... 0.0006130689
------------------
CARTESIAN GRADIENT
------------------
1 N : 0.001495210 0.000713990 0.000154326
2 C : -0.000222006 0.000302097 -0.000623952
3 N : 0.000419980 -0.000960697 0.000345169
4 C : -0.000592992 -0.000173764 0.000041015
5 C : -0.001090538 0.000036463 0.000148116
6 C : -0.000210449 0.000385250 0.000051969
7 N : 0.001441857 -0.000926215 -0.000239752
8 C : -0.000119028 -0.000428765 0.000189598
9 N : 0.000449409 0.000330572 -0.000117457
10 C : -0.000379304 -0.000000404 -0.000170730
11 O : -0.000586757 0.000062342 0.000079747
12 O : 0.000297365 -0.000420700 0.000015054
13 H : 0.000145975 0.000046720 0.000045857
14 C : -0.000313571 0.000108078 -0.000422004
15 H : 0.000068757 0.000086631 -0.000000819
16 H : 0.000119664 0.000141906 -0.000004949
17 H : 0.000050723 -0.000065738 0.000022243
18 H : -0.000122887 -0.000002658 0.000050438
19 H : -0.000172233 -0.000382735 0.000193928
20 H : -0.000191921 0.000245597 0.000218925
21 H : -0.000487253 0.000902030 0.000023278
Difference to translation invariance:
: 0.0000000000 -0.0000000000 -0.0000000000
Difference to rotation invariance:
: -0.0001393167 0.0001336655 -0.0001123894
Norm of the Cartesian gradient ... 0.0035286594
RMS gradient ... 0.0004445693
MAX gradient ... 0.0014952097
-------
TIMINGS
-------
Total SCF gradient time .... 12.212 sec
Densities .... 0.001 sec ( 0.0%)
One electron gradient .... 0.434 sec ( 3.6%)
RI-J Coulomb gradient .... 2.255 sec ( 18.5%)
XC gradient .... 9.472 sec ( 77.6%)
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 .... -639.912969345 Eh
Current gradient norm .... 0.003528659 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 .... 0.976401197
Lowest eigenvalues of augmented Hessian:
-0.000113671 0.001929202 0.008062464 0.014058939 0.017005013
Length of the computed step .... 0.221184271
The final length of the internal step .... 0.221184271
Converting the step to Cartesian space:
Initial RMS(Int)= 0.0215853746
Transforming coordinates:
Iter 0: RMS(Cart)= 0.0416327285 RMS(Int)= 2.0316018326
Iter 5: RMS(Cart)= 0.0000000880 RMS(Int)= 0.0000000643
done
Storing new coordinates .... done
The predicted energy change is .... -0.000059616
Previously predicted energy change .... -0.000039955
Actually observed energy change .... -0.000058409
Ratio of predicted to observed change .... 1.461872630
New trust radius .... 0.700000000
.--------------------.
----------------------|Geometry convergence|-------------------------
Item value Tolerance Converged
---------------------------------------------------------------------
Energy change -0.0000584091 0.0000050000 NO
RMS gradient 0.0002375404 0.0001000000 NO
MAX gradient 0.0010218465 0.0003000000 NO
RMS step 0.0215853746 0.0020000000 NO
MAX step 0.0983009505 0.0040000000 NO
-------------------------------------------------------------------------
........................................................
Max(Bonds) 0.0022 Max(Angles) 0.48
Max(Dihed) 5.63 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 0.000189 -0.0008 1.4147
2. B(N 2,C 1) 1.4025 0.000126 -0.0005 1.4021
3. B(C 3,N 0) 1.4258 0.000121 0.0001 1.4259
4. B(C 4,C 3) 1.4387 0.000034 -0.0007 1.4379
5. B(C 5,C 4) 1.3930 -0.000181 -0.0004 1.3926
6. B(C 5,N 2) 1.3763 -0.000032 0.0003 1.3765
7. B(N 6,C 4) 1.3803 -0.000841 -0.0014 1.3789
8. B(C 7,N 6) 1.3655 0.000149 0.0002 1.3658
9. B(N 8,C 7) 1.3336 -0.000229 0.0000 1.3337
10. B(N 8,C 5) 1.3635 -0.000512 -0.0009 1.3626
11. B(C 9,N 2) 1.4566 -0.000098 -0.0017 1.4549
12. B(O 10,C 1) 1.2255 -0.000563 0.0004 1.2259
13. B(O 11,C 3) 1.2303 -0.000431 0.0005 1.2308
14. B(C 13,H 12) 1.1039 -0.000002 0.0002 1.1040
15. B(C 13,N 0) 1.4595 -0.000441 -0.0022 1.4573
16. B(H 14,C 7) 1.0973 -0.000077 -0.0000 1.0973
17. B(H 15,C 9) 1.1053 0.000053 0.0004 1.1057
18. B(H 16,C 9) 1.1043 -0.000026 0.0002 1.1045
19. B(H 17,C 9) 1.1099 0.000008 0.0001 1.1099
20. B(H 18,C 13) 1.1047 -0.000091 0.0008 1.1055
21. B(H 19,C 13) 1.1097 0.000098 -0.0002 1.1095
22. B(H 20,N 6) 1.0223 0.001022 -0.0003 1.0221
23. A(C 1,N 0,C 13) 115.51 0.000352 -0.18 115.33
24. A(C 1,N 0,C 3) 127.27 -0.000606 -0.23 127.04
25. A(C 3,N 0,C 13) 117.21 0.000254 0.41 117.62
26. A(N 2,C 1,O 10) 121.42 -0.000457 -0.11 121.30
27. A(N 0,C 1,N 2) 116.87 0.000475 0.26 117.13
28. A(N 0,C 1,O 10) 121.71 -0.000018 -0.15 121.56
29. A(C 1,N 2,C 9) 118.67 0.000420 0.01 118.68
30. A(C 5,N 2,C 9) 121.49 -0.000078 0.13 121.61
31. A(C 1,N 2,C 5) 119.83 -0.000340 -0.20 119.63
32. A(N 0,C 3,C 4) 110.59 0.000357 0.07 110.66
33. A(C 4,C 3,O 11) 126.65 0.000142 -0.12 126.53
34. A(N 0,C 3,O 11) 122.76 -0.000500 0.04 122.80
35. A(C 3,C 4,N 6) 131.17 0.000072 -0.08 131.09
36. A(C 3,C 4,C 5) 124.14 -0.000145 -0.00 124.14
37. A(C 5,C 4,N 6) 104.68 0.000074 0.08 104.77
38. A(N 2,C 5,C 4) 121.29 0.000261 0.07 121.35
39. A(C 4,C 5,N 8) 111.70 0.000064 -0.06 111.64
40. A(N 2,C 5,N 8) 127.01 -0.000325 -0.01 127.01
41. A(C 4,N 6,H 20) 124.85 0.000051 0.02 124.87
42. A(C 4,N 6,C 7) 106.73 0.000017 -0.02 106.71
43. A(C 7,N 6,H 20) 128.41 -0.000068 -0.00 128.41
44. A(N 6,C 7,N 8) 112.78 -0.000133 -0.05 112.73
45. A(N 8,C 7,H 14) 125.03 0.000147 -0.13 124.90
46. A(N 6,C 7,H 14) 122.18 -0.000014 0.18 122.37
47. A(C 5,N 8,C 7) 104.10 -0.000022 0.05 104.15
48. A(H 16,C 9,H 17) 109.17 -0.000085 -0.04 109.13
49. A(H 15,C 9,H 17) 108.12 0.000106 0.02 108.14
50. A(N 2,C 9,H 17) 111.06 -0.000016 0.07 111.13
51. A(H 15,C 9,H 16) 111.21 0.000072 -0.14 111.06
52. A(N 2,C 9,H 16) 108.12 0.000162 -0.06 108.06
53. A(N 2,C 9,H 15) 109.18 -0.000240 0.15 109.34
54. A(N 0,C 13,H 18) 109.39 -0.000472 0.34 109.73
55. A(N 0,C 13,H 12) 107.63 0.000317 -0.18 107.45
56. A(H 18,C 13,H 19) 108.06 0.000290 -0.04 108.01
57. A(H 12,C 13,H 19) 109.12 -0.000225 0.48 109.61
58. A(N 0,C 13,H 19) 110.80 -0.000134 -0.16 110.64
59. A(H 12,C 13,H 18) 111.86 0.000218 -0.45 111.42
60. D(O 10,C 1,N 0,C 3) -179.07 -0.000022 -0.48 -179.55
61. D(N 2,C 1,N 0,C 3) 1.09 -0.000074 -0.92 0.17
62. D(O 10,C 1,N 0,C 13) -0.04 -0.000017 -0.01 -0.05
63. D(N 2,C 1,N 0,C 13) -179.88 -0.000068 -0.45 -180.34
64. D(C 9,N 2,C 1,N 0) -179.73 -0.000037 -0.33 -180.06
65. D(C 9,N 2,C 1,O 10) 0.42 -0.000089 -0.76 -0.34
66. D(C 5,N 2,C 1,O 10) 179.04 -0.000019 0.40 179.44
67. D(C 5,N 2,C 1,N 0) -1.12 0.000033 0.83 -0.29
68. D(O 11,C 3,N 0,C 13) 0.34 -0.000006 0.35 0.70
69. D(O 11,C 3,N 0,C 1) 179.35 0.000000 0.82 180.18
70. D(C 4,C 3,N 0,C 1) -0.66 0.000067 0.61 -0.05
71. D(C 4,C 3,N 0,C 13) -179.67 0.000061 0.14 -179.53
72. D(N 6,C 4,C 3,N 0) -179.86 -0.000017 0.16 -179.70
73. D(C 5,C 4,C 3,O 11) -179.70 0.000050 -0.50 -180.21
74. D(C 5,C 4,C 3,N 0) 0.31 -0.000019 -0.27 0.04
75. D(N 6,C 4,C 3,O 11) 0.13 0.000053 -0.07 0.05
76. D(N 8,C 5,C 4,N 6) 0.02 -0.000008 -0.11 -0.09
77. D(N 2,C 5,C 4,N 6) 179.68 -0.000012 -0.03 179.65
78. D(N 2,C 5,C 4,C 3) -0.46 -0.000010 0.31 -0.15
79. D(N 8,C 5,N 2,C 9) -0.96 0.000075 0.70 -0.26
80. D(N 8,C 5,N 2,C 1) -179.53 -0.000004 -0.48 -180.02
81. D(N 8,C 5,C 4,C 3) 179.88 -0.000005 0.23 180.11
82. D(C 4,C 5,N 2,C 9) 179.44 0.000078 0.60 180.04
83. D(C 4,C 5,N 2,C 1) 0.86 -0.000001 -0.58 0.28
84. D(H 20,N 6,C 4,C 5) -179.99 0.000022 -0.07 -180.05
85. D(H 20,N 6,C 4,C 3) 0.16 0.000020 -0.43 -0.27
86. D(C 7,N 6,C 4,C 5) -0.02 0.000048 -0.10 -0.12
87. D(C 7,N 6,C 4,C 3) -179.87 0.000046 -0.47 -180.34
88. D(H 14,C 7,N 6,C 4) -179.95 -0.000012 -0.09 -180.04
89. D(N 8,C 7,N 6,H 20) 179.98 -0.000049 0.23 180.21
90. D(N 8,C 7,N 6,C 4) 0.01 -0.000077 0.27 0.28
91. D(H 14,C 7,N 6,H 20) 0.02 0.000016 -0.14 -0.12
92. D(C 5,N 8,C 7,H 14) 179.96 0.000002 0.01 179.96
93. D(C 5,N 8,C 7,N 6) -0.00 0.000069 -0.34 -0.34
94. D(C 7,N 8,C 5,C 4) -0.01 -0.000036 0.28 0.28
95. D(C 7,N 8,C 5,N 2) -179.64 -0.000034 0.20 -179.45
96. D(H 17,C 9,N 2,C 1) 77.79 0.000101 -1.22 76.57
97. D(H 16,C 9,N 2,C 5) 18.95 0.000021 -2.45 16.50
98. D(H 16,C 9,N 2,C 1) -162.46 0.000089 -1.26 -163.72
99. D(H 15,C 9,N 2,C 5) 140.07 0.000065 -2.57 137.50
100. D(H 15,C 9,N 2,C 1) -41.34 0.000132 -1.39 -42.73
101. D(H 19,C 13,N 0,C 1) -76.87 -0.000289 5.15 -71.72
102. D(H 18,C 13,N 0,C 3) -138.72 -0.000316 5.63 -133.09
103. D(H 18,C 13,N 0,C 1) 42.15 -0.000312 5.21 47.37
104. D(H 12,C 13,N 0,C 3) -16.98 -0.000137 5.18 -11.80
105. D(H 12,C 13,N 0,C 1) 163.90 -0.000133 4.76 168.66
----------------------------------------------------------------------------
Geometry step timings:
Preparation and reading OPT file: 0.000 s ( 1.157 %)
Internal coordinates : 0.000 s ( 1.132 %)
B/P matrices and projection : 0.001 s (32.252 %)
Hessian update/contruction : 0.000 s (12.377 %)
Making the step : 0.001 s (26.792 %)
Converting the step to Cartesian: 0.000 s ( 4.101 %)
Storing new data : 0.000 s ( 1.358 %)
Checking convergence : 0.000 s ( 1.509 %)
Final printing : 0.001 s (19.296 %)
Total time : 0.004 s
Time for energy+gradient : 32.618 s
Time for complete geometry iter : 32.654 s
*************************************************************
* GEOMETRY OPTIMIZATION CYCLE 9 *
*************************************************************
---------------------------------
CARTESIAN COORDINATES (ANGSTROEM)
---------------------------------
N 1.538099 0.661442 -0.106608
C 1.701932 -0.742757 -0.159404
N 0.540615 -1.525162 -0.089018
C 0.312163 1.379609 0.014920
C -0.802522 0.473632 0.080676
C -0.686397 -0.913226 0.031983
N -2.156486 0.709132 0.193463
C -2.768044 -0.512037 0.203967
N -1.902544 -1.522538 0.112044
C 0.669415 -2.973413 -0.141567
O 2.810869 -1.256163 -0.257191
O 0.260217 2.608786 0.050305
H 2.489788 2.492036 -0.331680
C 2.770694 1.435841 -0.175270
H -3.856633 -0.623197 0.285962
H 1.406182 -3.247469 -0.919193
H -0.324646 -3.397494 -0.369524
H 1.024102 -3.379062 0.828810
H 3.402353 1.059605 -1.000831
H 3.346170 1.339475 0.768465
H -2.585579 1.634780 0.254042
----------------------------
CARTESIAN COORDINATES (A.U.)
----------------------------
NO LB ZA FRAG MASS X Y Z
0 N 7.0000 0 14.007 2.906586 1.249945 -0.201461
1 C 6.0000 0 12.011 3.216185 -1.403608 -0.301229
2 N 7.0000 0 14.007 1.021615 -2.882138 -0.168219
3 C 6.0000 0 12.011 0.589902 2.607084 0.028195
4 C 6.0000 0 12.011 -1.516546 0.895034 0.152456
5 C 6.0000 0 12.011 -1.297103 -1.725748 0.060438
6 N 7.0000 0 14.007 -4.075167 1.340065 0.365592
7 C 6.0000 0 12.011 -5.230845 -0.967609 0.385441
8 N 7.0000 0 14.007 -3.595287 -2.877179 0.211733
9 C 6.0000 0 12.011 1.265012 -5.618936 -0.267523
10 O 8.0000 0 15.999 5.311773 -2.373803 -0.486020
11 O 8.0000 0 15.999 0.491740 4.929891 0.095062
12 H 1.0000 0 1.008 4.705017 4.709266 -0.626784
13 C 6.0000 0 12.011 5.235852 2.713346 -0.331213
14 H 1.0000 0 1.008 -7.287980 -1.177672 0.540390
15 H 1.0000 0 1.008 2.657298 -6.136828 -1.737023
16 H 1.0000 0 1.008 -0.613491 -6.420333 -0.698299
17 H 1.0000 0 1.008 1.935272 -6.385502 1.566224
18 H 1.0000 0 1.008 6.429516 2.002363 -1.891296
19 H 1.0000 0 1.008 6.323344 2.531240 1.452188
20 H 1.0000 0 1.008 -4.886035 3.089287 0.480070
--------------------------------
INTERNAL COORDINATES (ANGSTROEM)
--------------------------------
N 0 0 0 0.000000000000 0.00000000 0.00000000
C 1 0 0 1.414710211069 0.00000000 0.00000000
N 2 1 0 1.402057713504 117.13565583 0.00000000
C 1 2 3 1.425992318750 127.05810494 0.17683706
C 4 1 2 1.437929116147 110.67277545 359.94981056
C 3 2 1 1.376468818989 119.64894282 359.71758810
N 5 4 1 1.378912329480 131.09508423 180.29815859
C 7 5 4 1.365784073676 106.71405901 179.66246971
N 8 7 5 1.333661276327 112.72718542 0.29571042
C 3 2 1 1.454916637756 118.70782758 179.94191447
O 2 1 3 1.225924149870 121.56132515 180.27872294
O 4 1 2 1.230782316275 122.79966725 180.17987795
H 1 2 3 2.075437982160 144.91747755 189.66846940
C 13 1 2 1.104047653433 42.05584093 341.98496247
H 8 7 5 1.097317853648 122.36828978 179.97112119
H 10 3 2 1.105727489362 109.33583310 317.27186895
H 10 3 2 1.104521003513 108.05750731 196.27508158
H 10 3 2 1.109948287391 111.13121028 76.56966042
H 14 13 1 1.105484861600 111.41793671 120.22782058
H 14 13 1 1.109547223482 109.60591808 239.72507190
H 7 5 4 1.022064516635 124.87286321 359.73656852
---------------------------
INTERNAL COORDINATES (A.U.)
---------------------------
N 0 0 0 0.000000000000 0.00000000 0.00000000
C 1 0 0 2.673414857782 0.00000000 0.00000000
N 2 1 0 2.649505102475 117.13565583 0.00000000
C 1 2 3 2.694734951513 127.05810494 0.17683706
C 4 1 2 2.717292229509 110.67277545 359.94981056
C 3 2 1 2.601149099771 119.64894282 359.71758810
N 5 4 1 2.605766665405 131.09508423 180.29815859
C 7 5 4 2.580957857319 106.71405901 179.66246971
N 8 7 5 2.520254567674 112.72718542 0.29571042
C 3 2 1 2.749393993044 118.70782758 179.94191447
O 2 1 3 2.316660904215 121.56132515 180.27872294
O 4 1 2 2.325841508234 122.79966725 180.17987795
H 1 2 3 3.922009394221 144.91747755 189.66846940
C 13 1 2 2.086347703786 42.05584093 341.98496247
H 8 7 5 2.073630225257 122.36828978 179.97112119
H 10 3 2 2.089522133643 109.33583310 317.27186895
H 10 3 2 2.087242205803 108.05750731 196.27508158
H 10 3 2 2.097498285983 111.13121028 76.56966042
H 14 13 1 2.089063633619 111.41793671 120.22782058
H 14 13 1 2.096740385034 109.60591808 239.72507190
H 7 5 4 1.931422027638 124.87286321 359.73656852
------------------------------------------------------------------------------
___
/ \ - 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 ... 4612
Total number of primitive shell pairs ... 19499
Primitive shell pairs kept ... 11800
la=0 lb=0: 1349 shell pairs
la=1 lb=0: 1653 shell pairs
la=1 lb=1: 538 shell pairs
la=2 lb=0: 604 shell pairs
la=2 lb=1: 388 shell pairs
la=2 lb=2: 80 shell pairs
Checking whether 4 symmetric matrices of dimension 222 fit in memory
:Max Core in MB = 4096.00
MB in use = 9.67
MB left = 4086.33
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= 811.990275760517 Eh
Diagonalization of the overlap matrix:
Smallest eigenvalue ... 6.211e-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 ... 103840
Total number of batches ... 1632
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: 16.0 MB
----------------------------------------D-I-I-S--------------------------------------------
Iteration Energy (Eh) Delta-E RMSDP MaxDP DIISErr Damp Time(sec)
-------------------------------------------------------------------------------------------
*** Starting incremental Fock matrix formation ***
1 -639.8854642258303329 0.00e+00 1.43e-04 6.45e-03 2.14e-02 0.700 1.9
2 -639.8860289765897278 -5.65e-04 1.37e-04 5.92e-03 1.66e-02 0.700 1.4
***Turning on AO-DIIS***
3 -639.8864625159752677 -4.34e-04 1.08e-04 4.49e-03 1.21e-02 0.700 1.4
4 -639.8867694368776711 -3.07e-04 2.67e-04 1.08e-02 8.57e-03 0.000 1.3
*** Initializing SOSCF ***
---------------------------------------S-O-S-C-F--------------------------------------
Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec)
--------------------------------------------------------------------------------------
5 -639.8874881601824427 -7.19e-04 1.70e-05 6.30e-04 4.22e-04 1.4
*** Restarting incremental Fock matrix formation ***
6 -639.8874878338375538 3.26e-07 4.22e-05 1.84e-03 1.88e-04 1.7
7 -639.8874787804360267 9.05e-06 3.35e-05 1.38e-03 6.37e-04 1.5
8 -639.8874888235858407 -1.00e-05 7.80e-06 2.84e-04 3.04e-05 1.6
9 -639.8874886107845441 2.13e-07 5.81e-06 2.21e-04 8.92e-05 1.5
10 -639.8874888526287350 -2.42e-07 1.75e-06 6.16e-05 1.05e-05 1.5
11 -639.8874888479518859 4.68e-09 1.16e-06 4.26e-05 1.84e-05 1.4
**** Energy Check signals convergence ****
*****************************************************
* SUCCESS *
* SCF CONVERGED AFTER 11 CYCLES *
*****************************************************
**** ENERGY FILE WAS UPDATED (orca.en.tmp) ****
----------------
TOTAL SCF ENERGY
----------------
Total Energy : -639.88748885520488 Eh -17412.22379 eV
Components:
Nuclear Repulsion : 811.99027576051697 Eh 22095.37871 eV
Electronic Energy : -1451.87776461572184 Eh -39507.60250 eV
One Electron Energy: -2482.10779977081575 Eh -67541.58698 eV
Two Electron Energy: 1030.23003515509390 Eh 28033.98448 eV
Virial components:
Potential Energy : -1273.73403071869689 Eh -34660.06506 eV
Kinetic Energy : 633.84654186349212 Eh 17247.84127 eV
Virial Ratio : 2.00953061441962
DFT components:
N(Alpha) : 46.999996419294 electrons
N(Beta) : 46.999996419294 electrons
N(Total) : 93.999992838587 electrons
E(X) : -81.789236307530 Eh
E(C) : -3.211096706712 Eh
E(XC) : -85.000333014242 Eh
---------------
SCF CONVERGENCE
---------------
Last Energy change ... -4.6768e-09 Tolerance : 1.0000e-08
Last MAX-Density change ... 4.2646e-05 Tolerance : 1.0000e-07
Last RMS-Density change ... 1.1606e-06 Tolerance : 5.0000e-09
Last DIIS Error ... 4.2220e-04 Tolerance : 5.0000e-07
Last Orbital Gradient ... 1.8408e-05 Tolerance : 1.0000e-05
Last Orbital Rotation ... 3.3888e-05 Tolerance : 1.0000e-05
Total SCF time: 0 days 0 hours 0 min 17 sec
Finished LeanSCF after 18.0 sec
Maximum memory used throughout the entire LEANSCF-calculation: 24.9 MB
-------------------------------------------------------------------------------
DFT DISPERSION CORRECTION
DFTD4 V3.4.0
-------------------------------------------------------------------------------
------------------------- ----------------
Dispersion correction -0.025563711
------------------------- ----------------
------------------------- --------------------
FINAL SINGLE POINT ENERGY -639.913052566338
------------------------- --------------------
------------------------------------------------------------------------------
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 ( 9.4 sec)
Dispersion correction ... done ( 0.0 sec)
-------------------
DISPERSION GRADIENT
-------------------
1 N : 0.000328093 0.000248454 -0.000019536
2 C : 0.000351283 -0.000144271 -0.000034982
3 N : 0.000138581 -0.000413017 -0.000023458
4 C : 0.000027817 0.000446919 0.000009467
5 C : -0.000416880 0.000108605 0.000037127
6 C : -0.000616733 -0.000000177 0.000048112
7 N : -0.000361502 -0.000001688 0.000029960
8 C : -0.000103127 -0.000018384 0.000009006
9 N : -0.000438365 -0.000188303 0.000027965
10 C : 0.000106586 -0.000547082 -0.000025791
11 O : 0.000430781 -0.000196681 -0.000046933
12 O : 0.000007769 0.000507161 0.000009849
13 H : 0.000059759 0.000073620 -0.000006918
14 C : 0.000420571 0.000279526 -0.000024426
15 H : -0.000087205 -0.000013230 0.000006548
16 H : 0.000031190 -0.000104107 -0.000023753
17 H : 0.000012168 -0.000126876 -0.000014643
18 H : 0.000029889 -0.000123937 0.000029668
19 H : 0.000097274 0.000041132 -0.000028135
20 H : 0.000104347 0.000053760 0.000027713
21 H : -0.000122298 0.000118577 0.000013159
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 ... 0.0016781202
RMS gradient ... 0.0002114233
MAX gradient ... 0.0006167327
------------------
CARTESIAN GRADIENT
------------------
1 N : 0.003235842 0.001947429 0.000183960
2 C : -0.001806314 0.001262134 -0.001466932
3 N : 0.000972085 -0.002637383 0.000790697
4 C : -0.001111551 -0.001675551 0.000578771
5 C : -0.002308765 0.000013799 0.000115610
6 C : -0.000315696 0.000920182 -0.000366364
7 N : 0.002650567 -0.000622362 0.000079341
8 C : -0.000330933 -0.000187962 -0.000640004
9 N : 0.001078371 0.000732514 0.000585717
10 C : -0.000200929 0.001039266 -0.000147514
11 O : -0.000329978 -0.000237108 0.000365554
12 O : 0.000241872 -0.000042473 -0.000307025
13 H : 0.000175421 0.000082917 -0.000141252
14 C : -0.000965424 -0.000740569 -0.000271597
15 H : 0.000088307 -0.000219553 -0.000004020
16 H : 0.000073665 0.000139887 -0.000178617
17 H : 0.000008508 -0.000151996 0.000026819
18 H : -0.000253237 -0.000187746 0.000179281
19 H : -0.000263397 -0.000247984 -0.000000529
20 H : -0.000209655 0.000142193 0.000498217
21 H : -0.000428757 0.000670366 0.000119886
Difference to translation invariance:
: 0.0000000000 0.0000000000 -0.0000000000
Difference to rotation invariance:
: -0.0002562549 0.0001996962 -0.0000771154
Norm of the Cartesian gradient ... 0.0074307342
RMS gradient ... 0.0009361845
MAX gradient ... 0.0032358422
-------
TIMINGS
-------
Total SCF gradient time .... 12.221 sec
Densities .... 0.001 sec ( 0.0%)
One electron gradient .... 0.368 sec ( 3.0%)
RI-J Coulomb gradient .... 2.412 sec ( 19.7%)
XC gradient .... 9.411 sec ( 77.0%)
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 .... -639.913052566 Eh
Current gradient norm .... 0.007430734 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 .... 0.944409967
Lowest eigenvalues of augmented Hessian:
-0.000162126 0.000926084 0.007487863 0.014060433 0.017362887
Length of the computed step .... 0.348122283
The final length of the internal step .... 0.348122283
Converting the step to Cartesian space:
Initial RMS(Int)= 0.0339732562
Transforming coordinates:
Iter 0: RMS(Cart)= 0.0646545061 RMS(Int)= 0.8669978060
Iter 5: RMS(Cart)= 0.0000013458 RMS(Int)= 0.0000009466
done
Storing new coordinates .... done
The predicted energy change is .... -0.000090887
Previously predicted energy change .... -0.000059616
Actually observed energy change .... -0.000083221
Ratio of predicted to observed change .... 1.395954995
New trust radius .... 0.700000000
.--------------------.
----------------------|Geometry convergence|-------------------------
Item value Tolerance Converged
---------------------------------------------------------------------
Energy change -0.0000832214 0.0000050000 NO
RMS gradient 0.0004377571 0.0001000000 NO
MAX gradient 0.0018479831 0.0003000000 NO
RMS step 0.0339732562 0.0020000000 NO
MAX step 0.1544732441 0.0040000000 NO
-------------------------------------------------------------------------
........................................................
Max(Bonds) 0.0016 Max(Angles) 0.74
Max(Dihed) 8.85 Max(Improp) 0.00
---------------------------------------------------------------------
The optimization has not yet converged - more geometry cycles are needed
---------------------------------------------------------------------------
Redundant Internal Coordinates
(Angstroem and degrees)
Definition Value dE/dq Step New-Value
----------------------------------------------------------------------------
1. B(C 1,N 0) 1.4147 -0.000068 -0.0010 1.4137
2. B(N 2,C 1) 1.4021 -0.000197 -0.0004 1.4016
3. B(C 3,N 0) 1.4260 0.000159 -0.0001 1.4259
4. B(C 4,C 3) 1.4379 -0.000396 -0.0006 1.4373
5. B(C 5,C 4) 1.3926 -0.000545 -0.0002 1.3924
6. B(C 5,N 2) 1.3765 -0.000033 0.0002 1.3767
7. B(N 6,C 4) 1.3789 -0.001848 -0.0006 1.3783
8. B(C 7,N 6) 1.3658 0.000221 -0.0000 1.3658
9. B(N 8,C 7) 1.3337 -0.000350 0.0001 1.3337
10. B(N 8,C 5) 1.3626 -0.001223 -0.0004 1.3622
11. B(C 9,N 2) 1.4549 -0.000864 -0.0012 1.4537
12. B(O 10,C 1) 1.2259 -0.000228 0.0005 1.2265
13. B(O 11,C 3) 1.2308 -0.000061 0.0006 1.2314
14. B(C 13,H 12) 1.1040 0.000055 0.0002 1.1043
15. B(C 13,N 0) 1.4573 -0.001478 -0.0016 1.4557
16. B(H 14,C 7) 1.0973 -0.000066 -0.0000 1.0973
17. B(H 15,C 9) 1.1057 0.000143 0.0004 1.1062
18. B(H 16,C 9) 1.1045 0.000045 0.0002 1.1047
19. B(H 17,C 9) 1.1099 0.000141 -0.0001 1.1099
20. B(H 18,C 13) 1.1055 -0.000070 0.0013 1.1068
21. B(H 19,C 13) 1.1095 0.000307 -0.0008 1.1088
22. B(H 20,N 6) 1.0221 0.000794 0.0000 1.0221
23. A(C 1,N 0,C 13) 115.32 0.000293 -0.30 115.02
24. A(C 1,N 0,C 3) 127.06 -0.001307 -0.13 126.93
25. A(C 3,N 0,C 13) 117.62 0.001014 0.42 118.04
26. A(N 2,C 1,O 10) 121.30 -0.000994 -0.03 121.28
27. A(N 0,C 1,N 2) 117.14 0.001163 0.21 117.34
28. A(N 0,C 1,O 10) 121.56 -0.000170 -0.18 121.38
29. A(C 1,N 2,C 9) 118.71 0.000690 -0.11 118.60
30. A(C 5,N 2,C 9) 121.64 0.000175 0.12 121.76
31. A(C 1,N 2,C 5) 119.65 -0.000864 -0.20 119.45
32. A(N 0,C 3,C 4) 110.67 0.000777 0.01 110.68
33. A(C 4,C 3,O 11) 126.53 -0.000083 -0.15 126.38
34. A(N 0,C 3,O 11) 122.80 -0.000695 0.15 122.95
35. A(C 3,C 4,N 6) 131.10 -0.000072 -0.11 130.98
36. A(C 3,C 4,C 5) 124.14 -0.000349 0.05 124.19
37. A(C 5,C 4,N 6) 104.76 0.000421 0.06 104.82
38. A(N 2,C 5,C 4) 121.34 0.000580 0.00 121.35
39. A(C 4,C 5,N 8) 111.65 -0.000052 -0.05 111.60
40. A(N 2,C 5,N 8) 127.01 -0.000528 0.04 127.05
41. A(C 4,N 6,H 20) 124.87 0.000164 0.00 124.88
42. A(C 4,N 6,C 7) 106.71 -0.000111 -0.03 106.69
43. A(C 7,N 6,H 20) 128.41 -0.000053 0.03 128.44
44. A(N 6,C 7,N 8) 112.73 -0.000323 -0.02 112.71
45. A(N 8,C 7,H 14) 124.90 -0.000076 -0.19 124.71
46. A(N 6,C 7,H 14) 122.37 0.000398 0.21 122.57
47. A(C 5,N 8,C 7) 104.15 0.000063 0.03 104.18
48. A(H 16,C 9,H 17) 109.13 -0.000259 0.02 109.15
49. A(H 15,C 9,H 17) 108.14 0.000177 -0.02 108.12
50. A(N 2,C 9,H 17) 111.13 0.000207 0.06 111.19
51. A(H 15,C 9,H 16) 111.06 0.000002 -0.21 110.85
52. A(N 2,C 9,H 16) 108.06 0.000168 -0.11 107.94
53. A(N 2,C 9,H 15) 109.34 -0.000295 0.26 109.60
54. A(N 0,C 13,H 18) 109.73 -0.000461 0.56 110.29
55. A(N 0,C 13,H 12) 107.45 0.000369 -0.31 107.14
56. A(H 18,C 13,H 19) 108.02 0.000479 -0.14 107.87
57. A(H 12,C 13,H 19) 109.61 -0.000115 0.74 110.35
58. A(N 0,C 13,H 19) 110.64 -0.000341 -0.17 110.47
59. A(H 12,C 13,H 18) 111.42 0.000054 -0.68 110.74
60. D(O 10,C 1,N 0,C 3) -179.54 0.000132 -0.51 -180.06
61. D(N 2,C 1,N 0,C 3) 0.18 -0.000186 -0.88 -0.70
62. D(O 10,C 1,N 0,C 13) -0.05 0.000141 -0.05 -0.11
63. D(N 2,C 1,N 0,C 13) 179.67 -0.000176 -0.42 179.25
64. D(C 9,N 2,C 1,N 0) 179.94 0.000022 -0.24 179.70
65. D(C 9,N 2,C 1,O 10) -0.34 -0.000292 -0.60 -0.94
66. D(C 5,N 2,C 1,O 10) 179.44 -0.000117 0.27 179.71
67. D(C 5,N 2,C 1,N 0) -0.28 0.000197 0.64 0.35
68. D(O 11,C 3,N 0,C 13) 0.70 0.000179 -0.21 0.49
69. D(O 11,C 3,N 0,C 1) -179.82 0.000185 0.26 -179.56
70. D(C 4,C 3,N 0,C 1) -0.05 0.000063 0.85 0.80
71. D(C 4,C 3,N 0,C 13) -179.53 0.000057 0.38 -179.15
72. D(N 6,C 4,C 3,N 0) -179.70 0.000034 0.01 -179.69
73. D(C 5,C 4,C 3,O 11) 179.79 -0.000080 -0.01 179.78
74. D(C 5,C 4,C 3,N 0) 0.03 0.000049 -0.66 -0.62
75. D(N 6,C 4,C 3,O 11) 0.06 -0.000095 0.66 0.71
76. D(N 8,C 5,C 4,N 6) -0.10 -0.000070 -0.02 -0.12
77. D(N 2,C 5,C 4,N 6) 179.64 -0.000019 -0.01 179.63
78. D(N 2,C 5,C 4,C 3) -0.15 -0.000030 0.51 0.35
79. D(N 8,C 5,N 2,C 9) -0.26 0.000139 0.44 0.19
80. D(N 8,C 5,N 2,C 1) 179.98 -0.000042 -0.47 179.51
81. D(N 8,C 5,C 4,C 3) -179.89 -0.000081 0.49 -179.40
82. D(C 4,C 5,N 2,C 9) -179.95 0.000078 0.43 -179.52
83. D(C 4,C 5,N 2,C 1) 0.28 -0.000103 -0.48 -0.20
84. D(H 20,N 6,C 4,C 5) 179.96 -0.000015 0.04 180.00
85. D(H 20,N 6,C 4,C 3) -0.26 -0.000003 -0.53 -0.80
86. D(C 7,N 6,C 4,C 5) -0.11 -0.000098 0.26 0.15
87. D(C 7,N 6,C 4,C 3) 179.66 -0.000086 -0.31 179.35
88. D(H 14,C 7,N 6,C 4) 179.97 0.000016 -0.17 179.80
89. D(N 8,C 7,N 6,H 20) -179.78 0.000155 -0.16 -179.94
90. D(N 8,C 7,N 6,C 4) 0.30 0.000242 -0.39 -0.10
91. D(H 14,C 7,N 6,H 20) -0.11 -0.000071 0.06 -0.05
92. D(C 5,N 8,C 7,H 14) 179.99 -0.000045 0.21 180.19
93. D(C 5,N 8,C 7,N 6) -0.35 -0.000276 0.38 0.04
94. D(C 7,N 8,C 5,C 4) 0.27 0.000210 -0.23 0.04
95. D(C 7,N 8,C 5,N 2) -179.45 0.000152 -0.25 -179.70
96. D(H 17,C 9,N 2,C 1) 76.57 0.000256 -2.47 74.10
97. D(H 16,C 9,N 2,C 5) 16.50 -0.000009 -3.39 13.12
98. D(H 16,C 9,N 2,C 1) -163.72 0.000168 -2.48 -166.20
99. D(H 15,C 9,N 2,C 5) 137.50 -0.000080 -3.55 133.95
100. D(H 15,C 9,N 2,C 1) -42.73 0.000097 -2.64 -45.37
101. D(H 19,C 13,N 0,C 1) -71.72 -0.000305 8.36 -63.36
102. D(H 18,C 13,N 0,C 3) -133.09 -0.000218 8.85 -124.24
103. D(H 18,C 13,N 0,C 1) 47.37 -0.000215 8.43 55.79
104. D(H 12,C 13,N 0,C 3) -11.80 -0.000198 8.17 -3.63
105. D(H 12,C 13,N 0,C 1) 168.66 -0.000194 7.74 176.40
----------------------------------------------------------------------------
Geometry step timings:
Preparation and reading OPT file: 0.000 s ( 0.843 %)
Internal coordinates : 0.000 s ( 1.034 %)
B/P matrices and projection : 0.001 s (33.487 %)
Hessian update/contruction : 0.000 s (10.528 %)
Making the step : 0.001 s (27.992 %)
Converting the step to Cartesian: 0.000 s ( 4.108 %)
Storing new data : 0.000 s ( 1.197 %)
Checking convergence : 0.000 s ( 1.605 %)
Final printing : 0.001 s (19.206 %)
Total time : 0.004 s
Time for energy+gradient : 31.819 s
Time for complete geometry iter : 31.851 s
*************************************************************
* GEOMETRY OPTIMIZATION CYCLE 10 *
*************************************************************
---------------------------------
CARTESIAN COORDINATES (ANGSTROEM)
---------------------------------
N 1.536317 0.664056 -0.103597
C 1.699259 -0.739436 -0.149892
N 0.540878 -1.524875 -0.073653
C 0.308080 1.381127 -0.000624
C -0.804612 0.474202 0.072701
C -0.687502 -0.912696 0.033805
N -2.158684 0.711018 0.173374
C -2.770043 -0.510146 0.192510
N -1.904020 -1.520980 0.108642
C 0.674532 -2.971463 -0.125343
O 2.810366 -1.250675 -0.240867
O 0.250807 2.610892 0.026199
H 2.492779 2.498069 -0.189606
C 2.772487 1.430015 -0.169171
H -3.858530 -0.624747 0.271024
H 1.372305 -3.250828 -0.936927
H -0.328030 -3.399719 -0.303869
H 1.076760 -3.371578 0.828580
H 3.345291 1.157354 -1.076137
H 3.409074 1.214940 0.712805
H -2.587764 1.637291 0.224397
----------------------------
CARTESIAN COORDINATES (A.U.)
----------------------------
NO LB ZA FRAG MASS X Y Z
0 N 7.0000 0 14.007 2.903218 1.254883 -0.195770
1 C 6.0000 0 12.011 3.211134 -1.397332 -0.283254
2 N 7.0000 0 14.007 1.022112 -2.881596 -0.139185
3 C 6.0000 0 12.011 0.582186 2.609952 -0.001179
4 C 6.0000 0 12.011 -1.520497 0.896111 0.137385
5 C 6.0000 0 12.011 -1.299191 -1.724746 0.063882
6 N 7.0000 0 14.007 -4.079321 1.343629 0.327629
7 C 6.0000 0 12.011 -5.234622 -0.964036 0.363792
8 N 7.0000 0 14.007 -3.598077 -2.874235 0.205303
9 C 6.0000 0 12.011 1.274680 -5.615251 -0.236864
10 O 8.0000 0 15.999 5.310821 -2.363433 -0.455172
11 O 8.0000 0 15.999 0.473956 4.933871 0.049509
12 H 1.0000 0 1.008 4.710669 4.720667 -0.358303
13 C 6.0000 0 12.011 5.239241 2.702337 -0.319687
14 H 1.0000 0 1.008 -7.291564 -1.180601 0.512162
15 H 1.0000 0 1.008 2.593280 -6.143175 -1.770535
16 H 1.0000 0 1.008 -0.619888 -6.424538 -0.574229
17 H 1.0000 0 1.008 2.034781 -6.371358 1.565789
18 H 1.0000 0 1.008 6.321684 2.187081 -2.033605
19 H 1.0000 0 1.008 6.442216 2.295905 1.347007
20 H 1.0000 0 1.008 -4.890165 3.094031 0.424049
--------------------------------
INTERNAL COORDINATES (ANGSTROEM)
--------------------------------
N 0 0 0 0.000000000000 0.00000000 0.00000000
C 1 0 0 1.413677002337 0.00000000 0.00000000
N 2 1 0 1.401632008985 117.34182188 0.00000000
C 1 2 3 1.425959906515 126.93369653 359.28490463
C 4 1 2 1.437349713225 110.68165264 0.80156649
C 3 2 1 1.376672799727 119.50412440 0.34969437
N 5 4 1 1.378305809301 130.98269324 180.31563291
C 7 5 4 1.365784218661 106.68767257 179.34562241
N 8 7 5 1.333721698097 112.71297964 359.88609782
C 3 2 1 1.453668267893 118.66744875 179.69667224
O 2 1 3 1.226458090197 121.37842091 180.64686307
O 4 1 2 1.231389901144 122.94546430 180.43231167
H 1 2 3 2.070223019107 145.57902273 182.48454646
C 13 1 2 1.104261795239 42.21776747 354.23164081
H 8 7 5 1.097315759147 122.57513455 179.77568846
H 10 3 2 1.106164673682 109.59742523 314.62158098
H 10 3 2 1.104719940976 107.94348682 193.79083014
H 10 3 2 1.109886509990 111.19256482 74.09656511
H 14 13 1 1.106814003177 110.74412374 120.31917345
H 14 13 1 1.108775071011 110.35053171 239.69365409
H 7 5 4 1.022103134803 124.87402069 359.19201928
---------------------------
INTERNAL COORDINATES (A.U.)
---------------------------
N 0 0 0 0.000000000000 0.00000000 0.00000000
C 1 0 0 2.671462376240 0.00000000 0.00000000
N 2 1 0 2.648700637520 117.34182188 0.00000000
C 1 2 3 2.694673701265 126.93369653 359.28490463
C 4 1 2 2.716197316666 110.68165264 0.80156649
C 3 2 1 2.601534567504 119.50412440 0.34969437
N 5 4 1 2.604620508372 130.98269324 180.31563291
C 7 5 4 2.580958131300 106.68767257 179.34562241
N 8 7 5 2.520368748272 112.71297964 359.88609782
C 3 2 1 2.747034915890 118.66744875 179.69667224
O 2 1 3 2.317669905204 121.37842091 180.64686307
O 4 1 2 2.326989677238 122.94546430 180.43231167
H 1 2 3 3.912154542252 145.57902273 182.48454646
C 13 1 2 2.086752373154 42.21776747 354.23164081
H 8 7 5 2.073626267223 122.57513455 179.77568846
H 10 3 2 2.090348292277 109.59742523 314.62158098
H 10 3 2 2.087618143126 107.94348682 193.79083014
H 10 3 2 2.097381543615 111.19256482 74.09656511
H 14 13 1 2.091575347193 110.74412374 120.31917345
H 14 13 1 2.095281228330 110.35053171 239.69365409
H 7 5 4 1.931495005400 124.87402069 359.19201928
------------------------------------------------------------------------------
___
/ \ - 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 ... 4617
Total number of primitive shell pairs ... 19499
Primitive shell pairs kept ... 11805
la=0 lb=0: 1349 shell pairs
la=1 lb=0: 1657 shell pairs
la=1 lb=1: 539 shell pairs
la=2 lb=0: 604 shell pairs
la=2 lb=1: 388 shell pairs
la=2 lb=2: 80 shell pairs
Checking whether 4 symmetric matrices of dimension 222 fit in memory
:Max Core in MB = 4096.00
MB in use = 9.67
MB left = 4086.33
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= 812.149190057742 Eh
Diagonalization of the overlap matrix:
Smallest eigenvalue ... 6.270e-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 ... 103798
Total number of batches ... 1631
Average number of points per batch ... 63
Average number of grid points per atom ... 4943
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: 16.0 MB
----------------------------------------D-I-I-S--------------------------------------------
Iteration Energy (Eh) Delta-E RMSDP MaxDP DIISErr Damp Time(sec)
-------------------------------------------------------------------------------------------
*** Starting incremental Fock matrix formation ***
1 -639.8830615497125791 0.00e+00 2.13e-04 1.04e-02 3.44e-02 0.700 1.7
2 -639.8843197322054266 -1.26e-03 2.04e-04 9.50e-03 2.67e-02 0.700 1.5
***Turning on AO-DIIS***
3 -639.8852860059156455 -9.66e-04 1.62e-04 7.21e-03 1.94e-02 0.700 1.7
4 -639.8859706870556465 -6.85e-04 4.01e-04 1.73e-02 1.38e-02 0.000 1.6
*** Initializing SOSCF ***
---------------------------------------S-O-S-C-F--------------------------------------
Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec)
--------------------------------------------------------------------------------------
5 -639.8875732082047989 -1.60e-03 2.01e-05 6.85e-04 4.45e-04 1.7
*** Restarting incremental Fock matrix formation ***
6 -639.8875730869368681 1.21e-07 4.57e-05 2.02e-03 2.09e-04 2.1
7 -639.8875627178575769 1.04e-05 3.57e-05 1.52e-03 7.04e-04 1.5
8 -639.8875742968497207 -1.16e-05 8.92e-06 3.43e-04 3.42e-05 1.5
9 -639.8875740220972830 2.75e-07 6.66e-06 2.64e-04 1.00e-04 1.4
10 -639.8875743326012753 -3.11e-07 1.83e-06 6.85e-05 1.16e-05 1.4
11 -639.8875743264769653 6.12e-09 1.22e-06 4.52e-05 2.07e-05 1.4
**** Energy Check signals convergence ****
*****************************************************
* SUCCESS *
* SCF CONVERGED AFTER 11 CYCLES *
*****************************************************
**** ENERGY FILE WAS UPDATED (orca.en.tmp) ****
----------------
TOTAL SCF ENERGY
----------------
Total Energy : -639.88757433337685 Eh -17412.22612 eV
Components:
Nuclear Repulsion : 812.14919005774198 Eh 22099.70299 eV
Electronic Energy : -1452.03676439111882 Eh -39511.92911 eV
One Electron Energy: -2482.41903511545661 Eh -67550.05612 eV
Two Electron Energy: 1030.38227072433779 Eh 28038.12702 eV
Virial components:
Potential Energy : -1273.73816892708282 Eh -34660.17767 eV
Kinetic Energy : 633.85059459370586 Eh 17247.95155 eV
Virial Ratio : 2.00952429451224
DFT components:
N(Alpha) : 47.000007863672 electrons
N(Beta) : 47.000007863672 electrons
N(Total) : 94.000015727343 electrons
E(X) : -81.790297508855 Eh
E(C) : -3.211207535569 Eh
E(XC) : -85.001505044424 Eh
---------------
SCF CONVERGENCE
---------------
Last Energy change ... -6.1243e-09 Tolerance : 1.0000e-08
Last MAX-Density change ... 4.5158e-05 Tolerance : 1.0000e-07
Last RMS-Density change ... 1.2155e-06 Tolerance : 5.0000e-09
Last DIIS Error ... 4.4531e-04 Tolerance : 5.0000e-07
Last Orbital Gradient ... 2.0682e-05 Tolerance : 1.0000e-05
Last Orbital Rotation ... 3.7921e-05 Tolerance : 1.0000e-05
Total SCF time: 0 days 0 hours 0 min 18 sec
Finished LeanSCF after 19.0 sec
Maximum memory used throughout the entire LEANSCF-calculation: 24.9 MB
-------------------------------------------------------------------------------
DFT DISPERSION CORRECTION
DFTD4 V3.4.0
-------------------------------------------------------------------------------
------------------------- ----------------
Dispersion correction -0.025570038
------------------------- ----------------
------------------------- --------------------
FINAL SINGLE POINT ENERGY -639.913144371812
------------------------- --------------------
------------------------------------------------------------------------------
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 : 0.000328089 0.000248760 -0.000018792
2 C : 0.000350617 -0.000142682 -0.000031726
3 N : 0.000138612 -0.000413502 -0.000018232
4 C : 0.000026127 0.000447449 0.000005944
5 C : -0.000419243 0.000106956 0.000034675
6 C : -0.000617482 0.000000224 0.000045593
7 N : -0.000361569 -0.000001549 0.000027932
8 C : -0.000100225 -0.000018221 0.000008991
9 N : -0.000438244 -0.000188339 0.000027536
10 C : 0.000107713 -0.000547786 -0.000022907
11 O : 0.000430633 -0.000194586 -0.000041294
12 O : 0.000006602 0.000507993 0.000007202
13 H : 0.000059581 0.000073429 -0.000003823
14 C : 0.000422417 0.000277547 -0.000023134
15 H : -0.000087175 -0.000013307 0.000006248
16 H : 0.000031103 -0.000105805 -0.000024888
17 H : 0.000012495 -0.000126842 -0.000012140
18 H : 0.000030173 -0.000122195 0.000029055
19 H : 0.000098469 0.000045181 -0.000032125
20 H : 0.000103574 0.000048488 0.000024298
21 H : -0.000122268 0.000118786 0.000011585
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 ... 0.0016784791
RMS gradient ... 0.0002114685
MAX gradient ... 0.0006174820
------------------
CARTESIAN GRADIENT
------------------
1 N : 0.003966693 0.002690412 0.000418232
2 C : -0.003066608 0.002141398 -0.001832759
3 N : 0.001068178 -0.003669378 0.001132720
4 C : -0.001375769 -0.002954425 -0.000695451
5 C : -0.002748620 0.000017696 0.000771307
6 C : -0.000237745 0.001175684 -0.000218090
7 N : 0.003236293 -0.000468645 -0.000398793
8 C : -0.000264746 0.000221536 0.000134413
9 N : 0.001167981 0.000922142 -0.000194377
10 C : 0.000210042 0.001959900 -0.000151885
11 O : 0.000310621 -0.000305932 0.000548787
12 O : -0.000127687 0.000612670 0.000171001
13 H : -0.000037063 0.000042836 -0.000198215
14 C : -0.001188805 -0.001893364 -0.000111187
15 H : 0.000114961 -0.000589632 0.000046280
16 H : -0.000016839 0.000081570 -0.000263875
17 H : -0.000063267 -0.000219365 0.000044136
18 H : -0.000364628 -0.000440215 0.000283436
19 H : -0.000198511 0.000029834 -0.000090738
20 H : 0.000085537 -0.000039183 0.000576460
21 H : -0.000470017 0.000684461 0.000028598
Difference to translation invariance:
: 0.0000000000 -0.0000000000 0.0000000000
Difference to rotation invariance:
: -0.0002160602 0.0001969971 0.0000206333
Norm of the Cartesian gradient ... 0.0101105087
RMS gradient ... 0.0012738044
MAX gradient ... 0.0039666931
-------
TIMINGS
-------
Total SCF gradient time .... 12.905 sec
Densities .... 0.001 sec ( 0.0%)
One electron gradient .... 0.419 sec ( 3.2%)
RI-J Coulomb gradient .... 2.453 sec ( 19.0%)
XC gradient .... 9.757 sec ( 75.6%)
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 .... -639.913144372 Eh
Current gradient norm .... 0.010110509 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 .... 0.993088358
Lowest eigenvalues of augmented Hessian:
-0.000108132 0.000989804 0.007045117 0.014118066 0.017233905
Length of the computed step .... 0.118185995
The final length of the internal step .... 0.118185995
Converting the step to Cartesian space:
Initial RMS(Int)= 0.0115337721
Transforming coordinates:
Iter 0: RMS(Cart)= 0.0227256404 RMS(Int)= 0.6128861505
done
Storing new coordinates .... done
The predicted energy change is .... -0.000054821
Previously predicted energy change .... -0.000090887
Actually observed energy change .... -0.000091805
Ratio of predicted to observed change .... 1.010109278
New trust radius .... 0.700000000
.--------------------.
----------------------|Geometry convergence|-------------------------
Item value Tolerance Converged
---------------------------------------------------------------------
Energy change -0.0000918055 0.0000050000 NO
RMS gradient 0.0005944302 0.0001000000 NO
MAX gradient 0.0023069014 0.0003000000 NO
RMS step 0.0115337721 0.0020000000 NO
MAX step 0.0488535206 0.0040000000 NO
-------------------------------------------------------------------------
........................................................
Max(Bonds) 0.0015 Max(Angles) 0.23
Max(Dihed) 2.80 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 -0.000697 0.0002 1.4139
2. B(N 2,C 1) 1.4016 -0.000352 -0.0000 1.4016
3. B(C 3,N 0) 1.4260 0.000345 -0.0006 1.4254
4. B(C 4,C 3) 1.4373 -0.000803 0.0004 1.4378
5. B(C 5,C 4) 1.3924 -0.000714 0.0004 1.3928
6. B(C 5,N 2) 1.3767 -0.000029 -0.0000 1.3767
7. B(N 6,C 4) 1.3783 -0.002307 0.0015 1.3798
8. B(C 7,N 6) 1.3658 0.000233 -0.0004 1.3654
9. B(N 8,C 7) 1.3337 -0.000402 0.0001 1.3338
10. B(N 8,C 5) 1.3622 -0.001553 0.0008 1.3630
11. B(C 9,N 2) 1.4537 -0.001394 0.0009 1.4546
12. B(O 10,C 1) 1.2265 0.000368 -0.0000 1.2264
13. B(O 11,C 3) 1.2314 0.000622 -0.0001 1.2313
14. B(C 13,H 12) 1.1043 0.000054 0.0001 1.1044
15. B(C 13,N 0) 1.4557 -0.002123 0.0015 1.4572
16. B(H 14,C 7) 1.0973 -0.000049 0.0001 1.0974
17. B(H 15,C 9) 1.1062 0.000165 -0.0000 1.1062
18. B(H 16,C 9) 1.1047 0.000136 -0.0001 1.1047
19. B(H 17,C 9) 1.1099 0.000267 -0.0003 1.1096
20. B(H 18,C 13) 1.1068 -0.000039 0.0005 1.1073
21. B(H 19,C 13) 1.1088 0.000519 -0.0008 1.1079
22. B(H 20,N 6) 1.0221 0.000819 -0.0009 1.0212
23. A(C 1,N 0,C 13) 115.03 -0.000417 -0.01 115.02
24. A(C 1,N 0,C 3) 126.93 -0.001614 0.17 127.10
25. A(C 3,N 0,C 13) 118.04 0.002032 -0.16 117.88
26. A(N 2,C 1,O 10) 121.28 -0.001000 0.12 121.39
27. A(N 0,C 1,N 2) 117.34 0.001631 -0.17 117.17
28. A(N 0,C 1,O 10) 121.38 -0.000637 0.05 121.43
29. A(C 1,N 2,C 9) 118.67 0.000788 -0.15 118.52
30. A(C 5,N 2,C 9) 121.83 0.000450 -0.03 121.79
31. A(C 1,N 2,C 5) 119.50 -0.001240 0.11 119.61
32. A(N 0,C 3,C 4) 110.68 0.000900 -0.14 110.55
33. A(C 4,C 3,O 11) 126.37 -0.000580 0.03 126.41
34. A(N 0,C 3,O 11) 122.95 -0.000321 0.09 123.03
35. A(C 3,C 4,N 6) 130.98 -0.000280 -0.01 130.97
36. A(C 3,C 4,C 5) 124.19 -0.000396 0.06 124.25
37. A(C 5,C 4,N 6) 104.82 0.000675 -0.05 104.77
38. A(N 2,C 5,C 4) 121.34 0.000716 -0.08 121.26
39. A(C 4,C 5,N 8) 111.60 -0.000177 0.02 111.63
40. A(N 2,C 5,N 8) 127.06 -0.000539 0.06 127.11
41. A(C 4,N 6,H 20) 124.87 0.000262 -0.03 124.84
42. A(C 4,N 6,C 7) 106.69 -0.000257 0.00 106.69
43. A(C 7,N 6,H 20) 128.44 -0.000005 0.03 128.47
44. A(N 6,C 7,N 8) 112.71 -0.000356 0.06 112.77
45. A(N 8,C 7,H 14) 124.71 -0.000441 -0.02 124.69
46. A(N 6,C 7,H 14) 122.58 0.000797 -0.04 122.54
47. A(C 5,N 8,C 7) 104.18 0.000114 -0.03 104.15
48. A(H 16,C 9,H 17) 109.15 -0.000477 0.12 109.27
49. A(H 15,C 9,H 17) 108.12 0.000173 -0.06 108.05
50. A(N 2,C 9,H 17) 111.19 0.000529 -0.07 111.12
51. A(H 15,C 9,H 16) 110.85 -0.000077 -0.04 110.81
52. A(N 2,C 9,H 16) 107.94 0.000086 -0.04 107.90
53. A(N 2,C 9,H 15) 109.60 -0.000235 0.10 109.69
54. A(N 0,C 13,H 18) 110.29 -0.000150 0.17 110.46
55. A(N 0,C 13,H 12) 107.14 -0.000033 -0.07 107.07
56. A(H 18,C 13,H 19) 107.87 0.000331 -0.09 107.78
57. A(H 12,C 13,H 19) 110.35 0.000047 0.23 110.58
58. A(N 0,C 13,H 19) 110.47 -0.000160 -0.03 110.43
59. A(H 12,C 13,H 18) 110.74 -0.000043 -0.20 110.54
60. D(O 10,C 1,N 0,C 3) 179.93 0.000192 0.24 180.17
61. D(N 2,C 1,N 0,C 3) -0.72 -0.000323 0.50 -0.22
62. D(O 10,C 1,N 0,C 13) -0.11 0.000191 0.14 0.03
63. D(N 2,C 1,N 0,C 13) 179.24 -0.000324 0.40 179.65
64. D(C 9,N 2,C 1,N 0) 179.70 0.000047 0.27 179.97
65. D(C 9,N 2,C 1,O 10) -0.95 -0.000465 0.53 -0.42
66. D(C 5,N 2,C 1,O 10) 179.70 -0.000287 -0.01 179.69
67. D(C 5,N 2,C 1,N 0) 0.35 0.000224 -0.27 0.08
68. D(O 11,C 3,N 0,C 13) 0.47 0.000011 0.02 0.49
69. D(O 11,C 3,N 0,C 1) -179.57 0.000009 -0.05 -179.61
70. D(C 4,C 3,N 0,C 1) 0.80 0.000263 -0.47 0.33
71. D(C 4,C 3,N 0,C 13) -179.16 0.000265 -0.41 -179.56
72. D(N 6,C 4,C 3,N 0) -179.68 -0.000090 0.24 -179.45
73. D(C 5,C 4,C 3,O 11) 179.78 0.000130 -0.23 179.55
74. D(C 5,C 4,C 3,N 0) -0.60 -0.000134 0.24 -0.36
75. D(N 6,C 4,C 3,O 11) 0.70 0.000174 -0.23 0.47
76. D(N 8,C 5,C 4,N 6) -0.11 -0.000010 -0.04 -0.15
77. D(N 2,C 5,C 4,N 6) 179.64 0.000021 -0.05 179.59
78. D(N 2,C 5,C 4,C 3) 0.36 0.000061 -0.05 0.31
79. D(N 8,C 5,N 2,C 9) 0.19 0.000119 -0.49 -0.30
80. D(N 8,C 5,N 2,C 1) 179.52 -0.000063 0.07 179.59
81. D(N 8,C 5,C 4,C 3) -179.40 0.000030 -0.04 -179.44
82. D(C 4,C 5,N 2,C 9) -179.53 0.000081 -0.47 -180.00
83. D(C 4,C 5,N 2,C 1) -0.20 -0.000100 0.09 -0.11
84. D(H 20,N 6,C 4,C 5) 179.98 0.000011 -0.04 179.94
85. D(H 20,N 6,C 4,C 3) -0.81 -0.000032 -0.03 -0.84
86. D(C 7,N 6,C 4,C 5) 0.13 0.000052 -0.05 0.09
87. D(C 7,N 6,C 4,C 3) 179.35 0.000008 -0.04 179.30
88. D(H 14,C 7,N 6,C 4) 179.78 -0.000053 0.01 179.79
89. D(N 8,C 7,N 6,H 20) -179.95 -0.000039 0.09 -179.86
90. D(N 8,C 7,N 6,C 4) -0.11 -0.000081 0.10 -0.01
91. D(H 14,C 7,N 6,H 20) -0.06 -0.000011 0.00 -0.06
92. D(C 5,N 8,C 7,H 14) -179.84 0.000043 -0.06 -179.91
93. D(C 5,N 8,C 7,N 6) 0.04 0.000073 -0.14 -0.09
94. D(C 7,N 8,C 5,C 4) 0.05 -0.000039 0.12 0.16
95. D(C 7,N 8,C 5,N 2) -179.69 -0.000075 0.13 -179.56
96. D(H 17,C 9,N 2,C 1) 74.10 0.000416 -1.44 72.65
97. D(H 16,C 9,N 2,C 5) 13.12 0.000007 -0.84 12.28
98. D(H 16,C 9,N 2,C 1) -166.21 0.000200 -1.37 -167.58
99. D(H 15,C 9,N 2,C 5) 133.95 -0.000173 -0.86 133.09
100. D(H 15,C 9,N 2,C 1) -45.38 0.000021 -1.39 -46.77
101. D(H 19,C 13,N 0,C 1) -63.36 -0.000208 2.80 -60.56
102. D(H 18,C 13,N 0,C 3) -124.24 0.000004 2.71 -121.53
103. D(H 18,C 13,N 0,C 1) 55.80 0.000006 2.77 58.57
104. D(H 12,C 13,N 0,C 3) -3.63 -0.000155 2.53 -1.11
105. D(H 12,C 13,N 0,C 1) 176.41 -0.000153 2.58 178.99
----------------------------------------------------------------------------
Geometry step timings:
Preparation and reading OPT file: 0.000 s ( 0.010 %)
Internal coordinates : 0.000 s ( 0.015 %)
B/P matrices and projection : 0.001 s ( 0.349 %)
Hessian update/contruction : 0.310 s (82.248 %)
Making the step : 0.001 s ( 0.327 %)
Converting the step to Cartesian: 0.000 s ( 0.050 %)
Storing new data : 0.000 s ( 0.022 %)
Checking convergence : 0.000 s ( 0.022 %)
Final printing : 0.064 s (16.956 %)
Total time : 0.377 s
Time for energy+gradient : 33.764 s
Time for complete geometry iter : 35.421 s
*************************************************************
* GEOMETRY OPTIMIZATION CYCLE 11 *
*************************************************************
---------------------------------
CARTESIAN COORDINATES (ANGSTROEM)
---------------------------------
N 1.535536 0.662345 -0.101218
C 1.700451 -0.741217 -0.145244
N 0.540394 -1.524596 -0.074428
C 0.309330 1.381472 0.004149
C -0.804007 0.474225 0.072078
C -0.688400 -0.913102 0.031203
N -2.159790 0.711526 0.168698
C -2.771466 -0.509076 0.182723
N -1.906260 -1.521014 0.101932
C 0.675476 -2.972234 -0.118194
O 2.811828 -1.252059 -0.234497
O 0.252442 2.611234 0.029193
H 2.491963 2.498340 -0.144897
C 2.771940 1.430381 -0.170687
H -3.860463 -0.622737 0.256827
H 1.360232 -3.258124 -0.938527
H -0.329408 -3.402316 -0.277855
H 1.094518 -3.363677 0.831783
H 3.321866 1.195265 -1.102612
H 3.431365 1.179949 0.683693
H -2.587802 1.637234 0.220230
----------------------------
CARTESIAN COORDINATES (A.U.)
----------------------------
NO LB ZA FRAG MASS X Y Z
0 N 7.0000 0 14.007 2.901743 1.251650 -0.191273
1 C 6.0000 0 12.011 3.213387 -1.400696 -0.274471
2 N 7.0000 0 14.007 1.021197 -2.881069 -0.140648
3 C 6.0000 0 12.011 0.584549 2.610603 0.007840
4 C 6.0000 0 12.011 -1.519354 0.896156 0.136209
5 C 6.0000 0 12.011 -1.300887 -1.725512 0.058966
6 N 7.0000 0 14.007 -4.081412 1.344589 0.318793
7 C 6.0000 0 12.011 -5.237311 -0.962013 0.345296
8 N 7.0000 0 14.007 -3.602309 -2.874299 0.192624
9 C 6.0000 0 12.011 1.276465 -5.616708 -0.223354
10 O 8.0000 0 15.999 5.313586 -2.366049 -0.443135
11 O 8.0000 0 15.999 0.477047 4.934518 0.055167
12 H 1.0000 0 1.008 4.709127 4.721178 -0.273816
13 C 6.0000 0 12.011 5.238208 2.703028 -0.322551
14 H 1.0000 0 1.008 -7.295217 -1.176802 0.485332
15 H 1.0000 0 1.008 2.570466 -6.156962 -1.773559
16 H 1.0000 0 1.008 -0.622491 -6.429445 -0.525069
17 H 1.0000 0 1.008 2.068340 -6.356428 1.571842
18 H 1.0000 0 1.008 6.277417 2.258723 -2.083634
19 H 1.0000 0 1.008 6.484341 2.229780 1.291992
20 H 1.0000 0 1.008 -4.890237 3.093925 0.416174
--------------------------------
INTERNAL COORDINATES (ANGSTROEM)
--------------------------------
N 0 0 0 0.000000000000 0.00000000 0.00000000
C 1 0 0 1.413902163166 0.00000000 0.00000000
N 2 1 0 1.401581692358 117.17601599 0.00000000
C 1 2 3 1.425422215333 127.11738062 359.79046685
C 4 1 2 1.437786567854 110.56507699 0.33548289
C 3 2 1 1.376596283798 119.63079285 0.08064284
N 5 4 1 1.379780325031 130.96966674 180.54633983
C 7 5 4 1.365361418462 106.68877581 179.30869477
N 8 7 5 1.333839193409 112.76867460 0.00000000
C 3 2 1 1.454585001516 118.54651895 179.95418236
O 2 1 3 1.226411539956 121.42967685 180.37474091
O 4 1 2 1.231332337528 123.03181112 180.39713912
H 1 2 3 2.070637063090 145.65591763 180.58537258
C 13 1 2 1.104350187264 42.27978862 358.38222590
H 8 7 5 1.097417211238 122.53687453 179.79785858
H 10 3 2 1.106150880677 109.69560849 313.22747652
H 10 3 2 1.104651358061 107.89945202 192.41627582
H 10 3 2 1.109630555361 111.12444169 72.64939185
H 14 13 1 1.107331222761 110.54168322 120.36824215
H 14 13 1 1.107935703148 110.57731565 239.64700983
H 7 5 4 1.021168870174 124.84023869 359.16664600
---------------------------
INTERNAL COORDINATES (A.U.)
---------------------------
N 0 0 0 0.000000000000 0.00000000 0.00000000
C 1 0 0 2.671887868543 0.00000000 0.00000000
N 2 1 0 2.648605552875 117.17601599 0.00000000
C 1 2 3 2.693657612187 127.11738062 359.79046685
C 4 1 2 2.717022852275 110.56507699 0.33548289
C 3 2 1 2.601389973351 119.63079285 0.08064284
N 5 4 1 2.607406939282 130.96966674 180.54633983
C 7 5 4 2.580159154715 106.68877581 179.30869477
N 8 7 5 2.520590782233 112.76867460 0.00000000
C 3 2 1 2.748767291375 118.54651895 179.95418236
O 2 1 3 2.317581937997 121.42967685 180.37474091
O 4 1 2 2.326880897770 123.03181112 180.39713912
H 1 2 3 3.912936971987 145.65591763 180.58537258
C 13 1 2 2.086919409874 42.27978862 358.38222590
H 8 7 5 2.073817983892 122.53687453 179.79785858
H 10 3 2 2.090322227275 109.69560849 313.22747652
H 10 3 2 2.087488540200 107.89945202 192.41627582
H 10 3 2 2.096897859463 111.12444169 72.64939185
H 14 13 1 2.092552750559 110.54168322 120.36824215
H 14 13 1 2.093695052943 110.57731565 239.64700983
H 7 5 4 1.929729501115 124.84023869 359.16664600
------------------------------------------------------------------------------
___
/ \ - 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 ... 4618
Total number of primitive shell pairs ... 19499
Primitive shell pairs kept ... 11812
la=0 lb=0: 1350 shell pairs
la=1 lb=0: 1657 shell pairs
la=1 lb=1: 539 shell pairs
la=2 lb=0: 604 shell pairs
la=2 lb=1: 388 shell pairs
la=2 lb=2: 80 shell pairs
Checking whether 4 symmetric matrices of dimension 222 fit in memory
:Max Core in MB = 4096.00
MB in use = 9.67
MB left = 4086.33
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= 812.000900983523 Eh
Diagonalization of the overlap matrix:
Smallest eigenvalue ... 6.286e-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 ... 103804
Total number of batches ... 1631
Average number of points per batch ... 63
Average number of grid points per atom ... 4943
Grids setup in 1.2 sec
Initializing property integral containers ... done ( 0.0 sec)
SHARK setup successfully completed in 1.9 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: 16.0 MB
----------------------------------------D-I-I-S--------------------------------------------
Iteration Energy (Eh) Delta-E RMSDP MaxDP DIISErr Damp Time(sec)
-------------------------------------------------------------------------------------------
*** Starting incremental Fock matrix formation ***
1 -639.8871122585437661 0.00e+00 7.77e-05 3.50e-03 1.11e-02 0.700 2.6
2 -639.8872655768627737 -1.53e-04 7.38e-05 3.20e-03 8.61e-03 0.700 1.3
***Turning on AO-DIIS***
3 -639.8873831033424722 -1.18e-04 5.80e-05 2.43e-03 6.25e-03 0.700 1.3
4 -639.8874663065614641 -8.32e-05 1.44e-04 5.84e-03 4.44e-03 0.000 1.3
*** Initializing SOSCF ***
---------------------------------------S-O-S-C-F--------------------------------------
Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec)
--------------------------------------------------------------------------------------
5 -639.8876610682955288 -1.95e-04 8.51e-06 2.69e-04 1.89e-04 2.3
*** Restarting incremental Fock matrix formation ***
6 -639.8876609956228094 7.27e-08 2.17e-05 8.29e-04 8.41e-05 1.9
7 -639.8876589587700892 2.04e-06 1.71e-05 6.51e-04 2.98e-04 1.5
8 -639.8876612088936326 -2.25e-06 2.61e-06 7.32e-05 1.52e-05 1.6
9 -639.8876611879143184 2.10e-08 1.89e-06 4.91e-05 4.14e-05 1.3
10 -639.8876612143442344 -2.64e-08 9.26e-07 3.37e-05 4.52e-06 1.1
11 -639.8876612085709894 5.77e-09 6.14e-07 2.09e-05 8.68e-06 1.2
**** Energy Check signals convergence ****
*****************************************************
* SUCCESS *
* SCF CONVERGED AFTER 11 CYCLES *
*****************************************************
**** ENERGY FILE WAS UPDATED (orca.en.tmp) ****
----------------
TOTAL SCF ENERGY
----------------
Total Energy : -639.88766121189337 Eh -17412.22848 eV
Components:
Nuclear Repulsion : 812.00090098352257 Eh 22095.66784 eV
Electronic Energy : -1451.88856219541594 Eh -39507.89632 eV
One Electron Energy: -2482.12290847056875 Eh -67541.99811 eV
Two Electron Energy: 1030.23434627515280 Eh 28034.10179 eV
Virial components:
Potential Energy : -1273.73119407819286 Eh -34659.98787 eV
Kinetic Energy : 633.84353286629948 Eh 17247.75939 eV
Virial Ratio : 2.00953567881061
DFT components:
N(Alpha) : 47.000014480394 electrons
N(Beta) : 47.000014480394 electrons
N(Total) : 94.000028960787 electrons
E(X) : -81.788626486091 Eh
E(C) : -3.211043347597 Eh
E(XC) : -84.999669833688 Eh
---------------
SCF CONVERGENCE
---------------
Last Energy change ... -5.7732e-09 Tolerance : 1.0000e-08
Last MAX-Density change ... 2.0936e-05 Tolerance : 1.0000e-07
Last RMS-Density change ... 6.1360e-07 Tolerance : 5.0000e-09
Last DIIS Error ... 1.8924e-04 Tolerance : 5.0000e-07
Last Orbital Gradient ... 8.6783e-06 Tolerance : 1.0000e-05
Last Orbital Rotation ... 1.3539e-05 Tolerance : 1.0000e-05
Total SCF time: 0 days 0 hours 0 min 19 sec
Finished LeanSCF after 19.7 sec
Maximum memory used throughout the entire LEANSCF-calculation: 25.0 MB
-------------------------------------------------------------------------------
DFT DISPERSION CORRECTION
DFTD4 V3.4.0
-------------------------------------------------------------------------------
------------------------- ----------------
Dispersion correction -0.025565369
------------------------- ----------------
------------------------- --------------------
FINAL SINGLE POINT ENERGY -639.913226580451
------------------------- --------------------
------------------------------------------------------------------------------
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 ( 8.9 sec)
Dispersion correction ... done ( 0.0 sec)
-------------------
DISPERSION GRADIENT
-------------------
1 N : 0.000327744 0.000248331 -0.000018368
2 C : 0.000351364 -0.000143334 -0.000030269
3 N : 0.000138633 -0.000413145 -0.000018617
4 C : 0.000026860 0.000447750 0.000007674
5 C : -0.000416150 0.000108965 0.000033602
6 C : -0.000611472 -0.000002548 0.000043275
7 N : -0.000363172 0.000000022 0.000027164
8 C : -0.000108313 -0.000018405 0.000008991
9 N : -0.000438801 -0.000189169 0.000025816
10 C : 0.000108126 -0.000547815 -0.000020982
11 O : 0.000430579 -0.000194768 -0.000039192
12 O : 0.000007270 0.000507852 0.000008844
13 H : 0.000059396 0.000073380 -0.000003007
14 C : 0.000421839 0.000277920 -0.000023866
15 H : -0.000087286 -0.000013253 0.000005854
16 H : 0.000030914 -0.000106318 -0.000025149
17 H : 0.000012543 -0.000126775 -0.000011129
18 H : 0.000030337 -0.000121598 0.000029064
19 H : 0.000098809 0.000046980 -0.000033902
20 H : 0.000103175 0.000046852 0.000022718
21 H : -0.000122392 0.000119076 0.000011481
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 ... 0.0016765479
RMS gradient ... 0.0002112252
MAX gradient ... 0.0006114722
------------------
CARTESIAN GRADIENT
------------------
1 N : 0.002088905 0.001783314 0.000153564
2 C : -0.002308838 0.001453020 -0.001217071
3 N : 0.000609077 -0.002315756 0.000705340
4 C : -0.000556255 -0.002161404 0.000158262
5 C : -0.001465309 -0.000036853 0.000396999
6 C : -0.000061542 0.000714393 -0.000308677
7 N : 0.001655359 0.000196730 -0.000162213
8 C : -0.000142796 0.000461159 -0.000182421
9 N : 0.000574089 0.000465337 0.000157230
10 C : 0.000356353 0.001502293 -0.000100282
11 O : 0.000625857 -0.000309548 0.000351942
12 O : -0.000187771 0.000641237 -0.000158503
13 H : -0.000112156 0.000120912 -0.000143994
14 C : -0.000719577 -0.001548783 0.000017762
15 H : 0.000060422 -0.000549050 0.000034467
16 H : -0.000037120 0.000021823 -0.000148610
17 H : -0.000059151 -0.000185468 0.000034609
18 H : -0.000317840 -0.000400689 0.000197460
19 H : -0.000021014 0.000145825 -0.000073137
20 H : 0.000098905 0.000002208 0.000252653
21 H : -0.000079601 -0.000000697 0.000034620
Difference to translation invariance:
: 0.0000000000 0.0000000000 -0.0000000000
Difference to rotation invariance:
: -0.0001916239 0.0001488551 0.0000152426
Norm of the Cartesian gradient ... 0.0064424834
RMS gradient ... 0.0008116766
MAX gradient ... 0.0023157562
-------
TIMINGS
-------
Total SCF gradient time .... 11.823 sec
Densities .... 0.001 sec ( 0.0%)
One electron gradient .... 0.432 sec ( 3.7%)
RI-J Coulomb gradient .... 2.415 sec ( 20.4%)
XC gradient .... 8.944 sec ( 75.7%)
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 .... -639.913226580 Eh
Current gradient norm .... 0.006442483 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 .... 0.995035893
Lowest eigenvalues of augmented Hessian:
-0.000107472 0.001012528 0.006280655 0.013800959 0.016812856
Length of the computed step .... 0.100013166
The final length of the internal step .... 0.100013166
Converting the step to Cartesian space:
Initial RMS(Int)= 0.0097602856
Transforming coordinates:
Iter 0: RMS(Cart)= 0.0164803522 RMS(Int)= 1.4985569602
done
Storing new coordinates .... done
The predicted energy change is .... -0.000054274
Previously predicted energy change .... -0.000054821
Actually observed energy change .... -0.000082209
Ratio of predicted to observed change .... 1.499573361
New trust radius .... 0.700000000
.--------------------.
----------------------|Geometry convergence|-------------------------
Item value Tolerance Converged
---------------------------------------------------------------------
Energy change -0.0000822086 0.0000050000 NO
RMS gradient 0.0003732592 0.0001000000 NO
MAX gradient 0.0013167047 0.0003000000 NO
RMS step 0.0097602856 0.0020000000 NO
MAX step 0.0341817946 0.0040000000 NO
-------------------------------------------------------------------------
........................................................
Max(Bonds) 0.0030 Max(Angles) 0.40
Max(Dihed) 1.96 Max(Improp) 0.00
---------------------------------------------------------------------
The optimization has not yet converged - more geometry cycles are needed
---------------------------------------------------------------------------
Redundant Internal Coordinates
(Angstroem and degrees)
Definition Value dE/dq Step New-Value
----------------------------------------------------------------------------
1. B(C 1,N 0) 1.4139 -0.000480 0.0008 1.4147
2. B(N 2,C 1) 1.4016 -0.000245 0.0001 1.4017
3. B(C 3,N 0) 1.4254 -0.000025 -0.0003 1.4252
4. B(C 4,C 3) 1.4378 -0.000587 0.0011 1.4388
5. B(C 5,C 4) 1.3927 -0.000424 0.0006 1.3934
6. B(C 5,N 2) 1.3766 0.000015 -0.0003 1.3763
7. B(N 6,C 4) 1.3798 -0.001263 0.0024 1.3822
8. B(C 7,N 6) 1.3654 0.000119 -0.0007 1.3647
9. B(N 8,C 7) 1.3338 -0.000194 0.0001 1.3339
10. B(N 8,C 5) 1.3630 -0.000844 0.0013 1.3643
11. B(C 9,N 2) 1.4546 -0.000938 0.0021 1.4567
12. B(O 10,C 1) 1.2264 0.000670 -0.0006 1.2258
13. B(O 11,C 3) 1.2313 0.000646 -0.0005 1.2308
14. B(C 13,H 12) 1.1044 0.000142 -0.0003 1.1041
15. B(C 13,N 0) 1.4572 -0.001317 0.0030 1.4602
16. B(H 14,C 7) 1.0974 -0.000001 0.0001 1.0975
17. B(H 15,C 9) 1.1062 0.000084 -0.0001 1.1060
18. B(H 16,C 9) 1.1047 0.000122 -0.0003 1.1044
19. B(H 17,C 9) 1.1096 0.000188 -0.0005 1.1092
20. B(H 18,C 13) 1.1073 0.000017 0.0003 1.1076
21. B(H 19,C 13) 1.1079 0.000256 -0.0009 1.1070
22. B(H 20,N 6) 1.0212 0.000034 -0.0003 1.0208
23. A(C 1,N 0,C 13) 115.01 -0.000320 0.06 115.07
24. A(C 1,N 0,C 3) 127.12 -0.000909 0.34 127.45
25. A(C 3,N 0,C 13) 117.87 0.001229 -0.40 117.47
26. A(N 2,C 1,O 10) 121.39 -0.000529 0.18 121.57
27. A(N 0,C 1,N 2) 117.18 0.000999 -0.33 116.84
28. A(N 0,C 1,O 10) 121.43 -0.000472 0.15 121.58
29. A(C 1,N 2,C 9) 118.55 0.000452 -0.21 118.34
30. A(C 5,N 2,C 9) 121.82 0.000358 -0.10 121.72
31. A(C 1,N 2,C 5) 119.63 -0.000810 0.25 119.88
32. A(N 0,C 3,C 4) 110.57 0.000524 -0.18 110.39
33. A(C 4,C 3,O 11) 126.40 -0.000430 0.11 126.51
34. A(N 0,C 3,O 11) 123.03 -0.000094 0.08 123.12
35. A(C 3,C 4,N 6) 130.97 -0.000259 0.04 131.01
36. A(C 3,C 4,C 5) 124.26 -0.000198 0.08 124.33
37. A(C 5,C 4,N 6) 104.77 0.000457 -0.12 104.65
38. A(N 2,C 5,C 4) 121.25 0.000394 -0.14 121.11
39. A(C 4,C 5,N 8) 111.63 -0.000159 0.07 111.70
40. A(N 2,C 5,N 8) 127.12 -0.000234 0.07 127.18
41. A(C 4,N 6,H 20) 124.84 0.000173 -0.06 124.78
42. A(C 4,N 6,C 7) 106.69 -0.000202 0.02 106.71
43. A(C 7,N 6,H 20) 128.47 0.000029 0.04 128.51
44. A(N 6,C 7,N 8) 112.77 -0.000179 0.09 112.85
45. A(N 8,C 7,H 14) 124.69 -0.000482 0.10 124.79
46. A(N 6,C 7,H 14) 122.54 0.000661 -0.18 122.35
47. A(C 5,N 8,C 7) 104.14 0.000083 -0.06 104.08
48. A(H 16,C 9,H 17) 109.26 -0.000434 0.25 109.51
49. A(H 15,C 9,H 17) 108.06 0.000087 -0.11 107.95
50. A(N 2,C 9,H 17) 111.12 0.000501 -0.19 110.93
51. A(H 15,C 9,H 16) 110.81 -0.000088 0.02 110.84
52. A(N 2,C 9,H 16) 107.90 0.000041 -0.03 107.87
53. A(N 2,C 9,H 15) 109.70 -0.000108 0.06 109.76
54. A(N 0,C 13,H 18) 110.46 0.000129 0.04 110.50
55. A(N 0,C 13,H 12) 107.07 -0.000179 0.03 107.10
56. A(H 18,C 13,H 19) 107.78 0.000094 -0.09 107.70
57. A(H 12,C 13,H 19) 110.58 0.000033 0.14 110.72
58. A(N 0,C 13,H 19) 110.43 0.000024 -0.04 110.39
59. A(H 12,C 13,H 18) 110.54 -0.000101 -0.07 110.47
60. D(O 10,C 1,N 0,C 3) -179.83 0.000174 0.19 -179.65
61. D(N 2,C 1,N 0,C 3) -0.21 -0.000153 0.79 0.58
62. D(O 10,C 1,N 0,C 13) 0.05 0.000170 -0.06 -0.01
63. D(N 2,C 1,N 0,C 13) 179.68 -0.000156 0.54 180.22
64. D(C 9,N 2,C 1,N 0) 179.95 0.000039 0.46 180.41
65. D(C 9,N 2,C 1,O 10) -0.42 -0.000287 1.06 0.64
66. D(C 5,N 2,C 1,O 10) 179.71 -0.000161 -0.16 179.55
67. D(C 5,N 2,C 1,N 0) 0.08 0.000165 -0.76 -0.68
68. D(O 11,C 3,N 0,C 13) 0.52 0.000135 -0.64 -0.12
69. D(O 11,C 3,N 0,C 1) -179.60 0.000130 -0.89 -180.49
70. D(C 4,C 3,N 0,C 1) 0.34 0.000069 -0.44 -0.11
71. D(C 4,C 3,N 0,C 13) -179.55 0.000074 -0.19 -179.74
72. D(N 6,C 4,C 3,N 0) -179.45 0.000046 -0.25 -179.70
73. D(C 5,C 4,C 3,O 11) 179.56 -0.000065 0.60 180.16
74. D(C 5,C 4,C 3,N 0) -0.37 -0.000002 0.10 -0.27
75. D(N 6,C 4,C 3,O 11) 0.48 -0.000017 0.25 0.73
76. D(N 8,C 5,C 4,N 6) -0.16 -0.000063 0.22 0.06
77. D(N 2,C 5,C 4,N 6) 179.58 -0.000019 0.10 179.68
78. D(N 2,C 5,C 4,C 3) 0.30 0.000023 -0.17 0.13
79. D(N 8,C 5,N 2,C 9) -0.30 0.000075 -0.89 -1.19
80. D(N 8,C 5,N 2,C 1) 179.57 -0.000056 0.35 179.92
81. D(N 8,C 5,C 4,C 3) -179.44 -0.000022 -0.05 -179.49
82. D(C 4,C 5,N 2,C 9) -180.00 0.000023 -0.75 -180.75
83. D(C 4,C 5,N 2,C 1) -0.13 -0.000108 0.49 0.36
84. D(H 20,N 6,C 4,C 5) 179.95 0.000006 -0.08 179.87
85. D(H 20,N 6,C 4,C 3) -0.83 -0.000038 0.22 -0.62
86. D(C 7,N 6,C 4,C 5) 0.09 0.000018 -0.19 -0.10
87. D(C 7,N 6,C 4,C 3) 179.31 -0.000026 0.11 179.42
88. D(H 14,C 7,N 6,C 4) 179.80 -0.000044 0.19 179.99
89. D(N 8,C 7,N 6,H 20) -179.85 0.000046 -0.01 -179.86
90. D(N 8,C 7,N 6,C 4) 0.00 0.000033 0.10 0.10
91. D(H 14,C 7,N 6,H 20) -0.05 -0.000032 0.08 0.03
92. D(C 5,N 8,C 7,H 14) -179.89 0.000007 -0.05 -179.94
93. D(C 5,N 8,C 7,N 6) -0.10 -0.000070 0.04 -0.06
94. D(C 7,N 8,C 5,C 4) 0.16 0.000081 -0.17 -0.01
95. D(C 7,N 8,C 5,N 2) -179.56 0.000031 -0.04 -179.61
96. D(H 17,C 9,N 2,C 1) 72.65 0.000369 -1.96 70.69
97. D(H 16,C 9,N 2,C 5) 12.29 0.000030 -0.55 11.73
98. D(H 16,C 9,N 2,C 1) -167.58 0.000161 -1.79 -169.38
99. D(H 15,C 9,N 2,C 5) 133.10 -0.000115 -0.51 132.59
100. D(H 15,C 9,N 2,C 1) -46.77 0.000016 -1.74 -48.52
101. D(H 19,C 13,N 0,C 1) -60.56 -0.000143 1.88 -58.68
102. D(H 18,C 13,N 0,C 3) -121.53 0.000065 1.54 -119.99
103. D(H 18,C 13,N 0,C 1) 58.57 0.000071 1.77 60.34
104. D(H 12,C 13,N 0,C 3) -1.11 -0.000093 1.49 0.38
105. D(H 12,C 13,N 0,C 1) 178.99 -0.000088 1.72 180.71
----------------------------------------------------------------------------
Geometry step timings:
Preparation and reading OPT file: 0.000 s ( 0.835 %)
Internal coordinates : 0.000 s ( 0.970 %)
B/P matrices and projection : 0.001 s (33.208 %)
Hessian update/contruction : 0.000 s (10.961 %)
Making the step : 0.001 s (28.521 %)
Converting the step to Cartesian: 0.000 s ( 3.663 %)
Storing new data : 0.000 s ( 1.293 %)
Checking convergence : 0.000 s ( 1.589 %)
Final printing : 0.001 s (18.933 %)
Total time : 0.004 s
Time for energy+gradient : 34.675 s
Time for complete geometry iter : 35.101 s
*************************************************************
* GEOMETRY OPTIMIZATION CYCLE 12 *
*************************************************************
---------------------------------
CARTESIAN COORDINATES (ANGSTROEM)
---------------------------------
N 1.534790 0.658994 -0.102263
C 1.703277 -0.744984 -0.142457
N 0.539457 -1.523888 -0.082924
C 0.311362 1.382128 0.003732
C -0.803168 0.474336 0.067057
C -0.689623 -0.913752 0.023969
N -2.161220 0.711161 0.167051
C -2.772696 -0.508856 0.176195
N -1.909019 -1.521924 0.091448
C 0.675081 -2.973922 -0.112770
O 2.814011 -1.256130 -0.229463
O 0.257816 2.611244 0.040894
H 2.489963 2.499245 -0.117342
C 2.771075 1.432926 -0.171467
H -3.862249 -0.619187 0.248502
H 1.347537 -3.269630 -0.939604
H -0.331840 -3.405693 -0.251831
H 1.112036 -3.350606 0.834566
H 3.308608 1.221571 -1.116584
H 3.443007 1.162133 0.665598
H -2.588455 1.636655 0.222046
----------------------------
CARTESIAN COORDINATES (A.U.)
----------------------------
NO LB ZA FRAG MASS X Y Z
0 N 7.0000 0 14.007 2.900333 1.245318 -0.193249
1 C 6.0000 0 12.011 3.218727 -1.407816 -0.269204
2 N 7.0000 0 14.007 1.019426 -2.879731 -0.156704
3 C 6.0000 0 12.011 0.588389 2.611843 0.007052
4 C 6.0000 0 12.011 -1.517768 0.896364 0.126719
5 C 6.0000 0 12.011 -1.303198 -1.726741 0.045294
6 N 7.0000 0 14.007 -4.084114 1.343900 0.315680
7 C 6.0000 0 12.011 -5.239637 -0.961598 0.332960
8 N 7.0000 0 14.007 -3.607523 -2.876020 0.172812
9 C 6.0000 0 12.011 1.275718 -5.619899 -0.213104
10 O 8.0000 0 15.999 5.317709 -2.373741 -0.433622
11 O 8.0000 0 15.999 0.487201 4.934537 0.077278
12 H 1.0000 0 1.008 4.705347 4.722889 -0.221744
13 C 6.0000 0 12.011 5.236572 2.707838 -0.324026
14 H 1.0000 0 1.008 -7.298593 -1.170094 0.469601
15 H 1.0000 0 1.008 2.546476 -6.178705 -1.775595
16 H 1.0000 0 1.008 -0.627087 -6.435828 -0.475892
17 H 1.0000 0 1.008 2.101444 -6.331728 1.577101
18 H 1.0000 0 1.008 6.252363 2.308434 -2.110038
19 H 1.0000 0 1.008 6.506340 2.196113 1.257797
20 H 1.0000 0 1.008 -4.891471 3.092829 0.419605
--------------------------------
INTERNAL COORDINATES (ANGSTROEM)
--------------------------------
N 0 0 0 0.000000000000 0.00000000 0.00000000
C 1 0 0 1.414622756184 0.00000000 0.00000000
N 2 1 0 1.401682269667 116.83430099 0.00000000
C 1 2 3 1.425108592551 127.44264295 0.57152358
C 4 1 2 1.438844793690 110.37181859 359.89441939
C 3 2 1 1.376346192641 119.89560515 359.31992289
N 5 4 1 1.382168150346 131.00808776 180.30992360
C 7 5 4 1.364708589239 106.71153225 179.41744925
N 8 7 5 1.333951931629 112.85505563 0.10094431
C 3 2 1 1.456668793387 118.35837225 180.40884602
O 2 1 3 1.225792998000 121.58712783 179.77707275
O 4 1 2 1.230843700494 123.11386021 179.49992555
H 1 2 3 2.073428944074 145.66838788 179.57087493
C 13 1 2 1.104078665054 42.30803093 1.13688620
H 8 7 5 1.097509199365 122.35254259 179.98734450
H 10 3 2 1.106026896311 109.75916369 311.48206933
H 10 3 2 1.104379513875 107.87083855 190.62414636
H 10 3 2 1.109173311764 110.93081333 70.69054369
H 14 13 1 1.107636952169 110.46793971 120.38939744
H 14 13 1 1.107022670237 110.71519116 239.59955807
H 7 5 4 1.020829320811 124.78193151 359.38187034
---------------------------
INTERNAL COORDINATES (A.U.)
---------------------------
N 0 0 0 0.000000000000 0.00000000 0.00000000
C 1 0 0 2.673249592001 0.00000000 0.00000000
N 2 1 0 2.648795616444 116.83430099 0.00000000
C 1 2 3 2.693064951020 127.44264295 0.57152358
C 4 1 2 2.719022609293 110.37181859 359.89441939
C 3 2 1 2.600917369557 119.89560515 359.31992289
N 5 4 1 2.611919275183 131.00808776 180.30992360
C 7 5 4 2.578925486273 106.71153225 179.41744925
N 8 7 5 2.520803826594 112.85505563 0.10094431
C 3 2 1 2.752705087330 118.35837225 180.40884602
O 2 1 3 2.316413063098 121.58712783 179.77707275
O 4 1 2 2.325957507596 123.11386021 179.49992555
H 1 2 3 3.918212862446 145.66838788 179.57087493
C 13 1 2 2.086406307257 42.30803093 1.13688620
H 8 7 5 2.073991816260 122.35254259 179.98734450
H 10 3 2 2.090087930779 109.75916369 311.48206933
H 10 3 2 2.086974829138 107.87083855 190.62414636
H 10 3 2 2.096033794288 110.93081333 70.69054369
H 14 13 1 2.093130495411 110.46793971 120.38939744
H 14 13 1 2.091969670791 110.71519116 239.59955807
H 7 5 4 1.929087845810 124.78193151 359.38187034
------------------------------------------------------------------------------
___
/ \ - 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 ... 4619
Total number of primitive shell pairs ... 19499
Primitive shell pairs kept ... 11812
la=0 lb=0: 1350 shell pairs
la=1 lb=0: 1657 shell pairs
la=1 lb=1: 540 shell pairs
la=2 lb=0: 604 shell pairs
la=2 lb=1: 388 shell pairs
la=2 lb=2: 80 shell pairs
Checking whether 4 symmetric matrices of dimension 222 fit in memory
:Max Core in MB = 4096.00
MB in use = 9.67
MB left = 4086.33
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= 811.705153381539 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 ... 103805
Total number of batches ... 1633
Average number of points per batch ... 63
Average number of grid points per atom ... 4943
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: 16.0 MB
----------------------------------------D-I-I-S--------------------------------------------
Iteration Energy (Eh) Delta-E RMSDP MaxDP DIISErr Damp Time(sec)
-------------------------------------------------------------------------------------------
*** Starting incremental Fock matrix formation ***
1 -639.8873120247608313 0.00e+00 6.69e-05 2.13e-03 7.00e-03 0.700 1.9
2 -639.8874262319213813 -1.14e-04 6.15e-05 1.96e-03 5.41e-03 0.700 1.5
***Turning on AO-DIIS***
3 -639.8875133642229684 -8.71e-05 4.72e-05 1.48e-03 3.93e-03 0.700 1.5
*** Initializing SOSCF ***
---------------------------------------S-O-S-C-F--------------------------------------
Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec)
--------------------------------------------------------------------------------------
4 -639.8875746570574847 -6.13e-05 1.17e-04 3.56e-03 2.79e-03 1.4
*** Restarting incremental Fock matrix formation ***
5 -639.8877187274381413 -1.44e-04 2.14e-05 7.13e-04 7.89e-05 2.4
6 -639.8877167024243136 2.03e-06 1.71e-05 6.00e-04 2.75e-04 1.2
7 -639.8877190273833548 -2.32e-06 4.40e-06 1.05e-04 2.02e-05 1.3
8 -639.8877189789350268 4.84e-08 2.91e-06 6.56e-05 4.87e-05 1.4
9 -639.8877190417415477 -6.28e-08 1.99e-06 8.19e-05 1.11e-05 1.5
10 -639.8877190293278545 1.24e-08 1.34e-06 5.61e-05 1.86e-05 1.4
11 -639.8877190470693677 -1.77e-08 3.38e-07 1.33e-05 2.00e-06 1.4
*** Gradient check signals convergence ***
*****************************************************
* SUCCESS *
* SCF CONVERGED AFTER 11 CYCLES *
*****************************************************
**** ENERGY FILE WAS UPDATED (orca.en.tmp) ****
----------------
TOTAL SCF ENERGY
----------------
Total Energy : -639.88771905072076 Eh -17412.23006 eV
Components:
Nuclear Repulsion : 811.70515338153928 Eh 22087.62014 eV
Electronic Energy : -1451.59287243226004 Eh -39499.85019 eV
One Electron Energy: -2481.53681798525167 Eh -67526.04978 eV
Two Electron Energy: 1029.94394555299164 Eh 28026.19958 eV
Virial components:
Potential Energy : -1273.71865047438564 Eh -34659.64654 eV
Kinetic Energy : 633.83093142366488 Eh 17247.41649 eV
Virial Ratio : 2.00955584104022
DFT components:
N(Alpha) : 47.000021563246 electrons
N(Beta) : 47.000021563246 electrons
N(Total) : 94.000043126493 electrons
E(X) : -81.785480031849 Eh
E(C) : -3.210731583016 Eh
E(XC) : -84.996211614865 Eh
---------------
SCF CONVERGENCE
---------------
Last Energy change ... 1.7742e-08 Tolerance : 1.0000e-08
Last MAX-Density change ... 1.3284e-05 Tolerance : 1.0000e-07
Last RMS-Density change ... 3.3833e-07 Tolerance : 5.0000e-09
Last DIIS Error ... 2.7920e-03 Tolerance : 5.0000e-07
Last Orbital Gradient ... 1.9957e-06 Tolerance : 1.0000e-05
Last Orbital Rotation ... 9.1329e-06 Tolerance : 1.0000e-05
Total SCF time: 0 days 0 hours 0 min 18 sec
Finished LeanSCF after 18.4 sec
Maximum memory used throughout the entire LEANSCF-calculation: 25.0 MB
-------------------------------------------------------------------------------
DFT DISPERSION CORRECTION
DFTD4 V3.4.0
-------------------------------------------------------------------------------
------------------------- ----------------
Dispersion correction -0.025555281
------------------------- ----------------
------------------------- --------------------
FINAL SINGLE POINT ENERGY -639.913274331957
------------------------- --------------------
------------------------------------------------------------------------------
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 ( 8.4 sec)
Dispersion correction ... done ( 0.0 sec)
-------------------
DISPERSION GRADIENT
-------------------
1 N : 0.000327227 0.000247613 -0.000018692
2 C : 0.000352570 -0.000144828 -0.000028946
3 N : 0.000138668 -0.000412385 -0.000021317
4 C : 0.000028154 0.000448211 0.000008379
5 C : -0.000410830 0.000112611 0.000032064
6 C : -0.000604014 -0.000006193 0.000041424
7 N : -0.000365220 0.000002104 0.000026573
8 C : -0.000119900 -0.000018883 0.000008900
9 N : -0.000439538 -0.000190648 0.000023328
10 C : 0.000108433 -0.000547449 -0.000018490
11 O : 0.000430391 -0.000195776 -0.000037212
12 O : 0.000008670 0.000507446 0.000012054
13 H : 0.000059039 0.000073336 -0.000002413
14 C : 0.000420520 0.000278974 -0.000024067
15 H : -0.000087423 -0.000013150 0.000005761
16 H : 0.000030583 -0.000106796 -0.000025316
17 H : 0.000012490 -0.000126680 -0.000010073
18 H : 0.000030633 -0.000120980 0.000029189
19 H : 0.000099008 0.000048389 -0.000034970
20 H : 0.000102985 0.000046008 0.000021904
21 H : -0.000122450 0.000119073 0.000011921
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 ... 0.0016740545
RMS gradient ... 0.0002109110
MAX gradient ... 0.0006040144
------------------
CARTESIAN GRADIENT
------------------
1 N : -0.000779310 -0.000115605 0.000205350
2 C : -0.000177063 -0.000181244 0.000273596
3 N : -0.000062647 0.000289168 -0.000060594
4 C : 0.000449395 -0.000065436 -0.001066617
5 C : 0.000543125 -0.000131818 0.000142303
6 C : 0.000107890 -0.000126315 0.000207033
7 N : -0.000517465 0.000233832 0.000239606
8 C : 0.000087865 0.000507021 -0.000186972
9 N : -0.000369869 -0.000263256 -0.000035029
10 C : 0.000247573 0.000257498 -0.000028120
11 O : 0.000399243 -0.000142244 -0.000161282
12 O : -0.000003809 0.000218963 0.000411591
13 H : -0.000026244 0.000106021 -0.000121633
14 C : 0.000037738 -0.000145401 0.000254384
15 H : 0.000001757 -0.000250026 -0.000014139
16 H : -0.000009157 -0.000002901 0.000078037
17 H : -0.000005427 -0.000087411 0.000002318
18 H : -0.000172255 -0.000160086 0.000019858
19 H : 0.000110879 0.000185556 -0.000026022
20 H : -0.000001734 0.000079853 -0.000176585
21 H : 0.000139513 -0.000206168 0.000042919
Difference to translation invariance:
: -0.0000000000 0.0000000000 -0.0000000000
Difference to rotation invariance:
: -0.0001499941 0.0001088322 -0.0000208370
Norm of the Cartesian gradient ... 0.0021150615
RMS gradient ... 0.0002664727
MAX gradient ... 0.0010666169
-------
TIMINGS
-------
Total SCF gradient time .... 11.113 sec
Densities .... 0.001 sec ( 0.0%)
One electron gradient .... 0.430 sec ( 3.9%)
RI-J Coulomb gradient .... 2.271 sec ( 20.4%)
XC gradient .... 8.380 sec ( 75.4%)
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 .... -639.913274332 Eh
Current gradient norm .... 0.002115062 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 .... 0.998305118
Lowest eigenvalues of augmented Hessian:
-0.000020812 0.000952209 0.006229195 0.012939669 0.017203727
Length of the computed step .... 0.058295815
The final length of the internal step .... 0.058295815
Converting the step to Cartesian space:
Initial RMS(Int)= 0.0056890890
Transforming coordinates:
Iter 0: RMS(Cart)= 0.0113596349 RMS(Int)= 0.8660265601
done
Storing new coordinates .... done
The predicted energy change is .... -0.000010441
Previously predicted energy change .... -0.000054274
Actually observed energy change .... -0.000047752
Ratio of predicted to observed change .... 0.879827505
New trust radius .... 0.700000000
.--------------------.
----------------------|Geometry convergence|-------------------------
Item value Tolerance Converged
---------------------------------------------------------------------
Energy change -0.0000477515 0.0000050000 NO
RMS gradient 0.0001429415 0.0001000000 NO
MAX gradient 0.0004576096 0.0003000000 NO
RMS step 0.0056890890 0.0020000000 NO
MAX step 0.0197164947 0.0040000000 NO
-------------------------------------------------------------------------
........................................................
Max(Bonds) 0.0005 Max(Angles) 0.09
Max(Dihed) 1.13 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) 1.4146 0.000170 -0.0001 1.4145
2. B(N 2,C 1) 1.4017 -0.000006 0.0000 1.4017
3. B(C 3,N 0) 1.4251 -0.000458 0.0005 1.4256
4. B(C 4,C 3) 1.4388 0.000011 0.0001 1.4390
5. B(C 5,C 4) 1.3934 0.000057 0.0000 1.3934
6. B(C 5,N 2) 1.3763 0.000031 -0.0000 1.3763
7. B(N 6,C 4) 1.3822 0.000382 -0.0001 1.3821
8. B(C 7,N 6) 1.3647 -0.000068 -0.0000 1.3647
9. B(N 8,C 7) 1.3340 0.000093 -0.0000 1.3339
10. B(N 8,C 5) 1.3643 0.000293 -0.0001 1.3642
11. B(C 9,N 2) 1.4567 -0.000003 0.0002 1.4569
12. B(O 10,C 1) 1.2258 0.000433 -0.0003 1.2255
13. B(O 11,C 3) 1.2308 0.000231 -0.0001 1.2307
14. B(C 13,H 12) 1.1041 0.000103 -0.0002 1.1039
15. B(C 13,N 0) 1.4602 0.000225 0.0001 1.4603
16. B(H 14,C 7) 1.0975 0.000022 -0.0000 1.0975
17. B(H 15,C 9) 1.1060 -0.000061 0.0001 1.1061
18. B(H 16,C 9) 1.1044 0.000039 -0.0001 1.1043
19. B(H 17,C 9) 1.1092 0.000001 -0.0001 1.1091
20. B(H 18,C 13) 1.1076 0.000038 0.0001 1.1078
21. B(H 19,C 13) 1.1070 -0.000152 -0.0000 1.1070
22. B(H 20,N 6) 1.0208 -0.000243 0.0002 1.0210
23. A(C 1,N 0,C 13) 115.08 0.000223 -0.05 115.03
24. A(C 1,N 0,C 3) 127.44 0.000233 -0.00 127.44
25. A(C 3,N 0,C 13) 117.48 -0.000456 0.05 117.53
26. A(N 2,C 1,O 10) 121.58 0.000139 0.00 121.58
27. A(N 0,C 1,N 2) 116.83 -0.000188 0.01 116.84
28. A(N 0,C 1,O 10) 121.59 0.000049 -0.00 121.58
29. A(C 1,N 2,C 9) 118.36 -0.000085 -0.02 118.34
30. A(C 5,N 2,C 9) 121.74 -0.000010 0.00 121.74
31. A(C 1,N 2,C 5) 119.90 0.000094 0.01 119.91
32. A(N 0,C 3,C 4) 110.37 -0.000096 -0.02 110.35
33. A(C 4,C 3,O 11) 126.51 0.000019 -0.00 126.51
34. A(N 0,C 3,O 11) 123.11 0.000075 0.01 123.13
35. A(C 3,C 4,N 6) 131.01 -0.000090 0.01 131.02
36. A(C 3,C 4,C 5) 124.34 0.000109 0.00 124.34
37. A(C 5,C 4,N 6) 104.65 -0.000019 -0.01 104.64
38. A(N 2,C 5,C 4) 121.12 -0.000153 0.00 121.12
39. A(C 4,C 5,N 8) 111.70 -0.000019 0.01 111.70
40. A(N 2,C 5,N 8) 127.18 0.000172 -0.01 127.17
41. A(C 4,N 6,H 20) 124.78 -0.000019 -0.00 124.78
42. A(C 4,N 6,C 7) 106.71 -0.000033 0.01 106.72
43. A(C 7,N 6,H 20) 128.51 0.000052 -0.00 128.50
44. A(N 6,C 7,N 8) 112.86 0.000107 -0.01 112.85
45. A(N 8,C 7,H 14) 124.79 -0.000313 0.05 124.85
46. A(N 6,C 7,H 14) 122.35 0.000205 -0.05 122.31
47. A(C 5,N 8,C 7) 104.08 -0.000036 0.00 104.08
48. A(H 16,C 9,H 17) 109.51 -0.000219 0.09 109.60
49. A(H 15,C 9,H 17) 107.95 -0.000006 -0.03 107.92
50. A(N 2,C 9,H 17) 110.93 0.000213 -0.07 110.87
51. A(H 15,C 9,H 16) 110.83 -0.000040 -0.00 110.83
52. A(N 2,C 9,H 16) 107.87 0.000031 -0.01 107.86
53. A(N 2,C 9,H 15) 109.76 0.000023 0.03 109.79
54. A(N 0,C 13,H 18) 110.50 0.000251 0.02 110.52
55. A(N 0,C 13,H 12) 107.10 -0.000076 -0.01 107.09
56. A(H 18,C 13,H 19) 107.70 -0.000133 -0.02 107.68
57. A(H 12,C 13,H 19) 110.72 -0.000009 0.09 110.81
58. A(N 0,C 13,H 19) 110.39 0.000154 -0.07 110.32
59. A(H 12,C 13,H 18) 110.47 -0.000182 -0.02 110.45
60. D(O 10,C 1,N 0,C 3) -179.65 -0.000085 0.04 -179.61
61. D(N 2,C 1,N 0,C 3) 0.57 0.000024 -0.06 0.51
62. D(O 10,C 1,N 0,C 13) -0.01 -0.000083 0.09 0.08
63. D(N 2,C 1,N 0,C 13) -179.79 0.000025 -0.01 -179.80
64. D(C 9,N 2,C 1,N 0) -179.59 -0.000048 0.09 -179.51
65. D(C 9,N 2,C 1,O 10) 0.63 0.000060 -0.01 0.62
66. D(C 5,N 2,C 1,O 10) 179.54 0.000029 0.07 179.61
67. D(C 5,N 2,C 1,N 0) -0.68 -0.000079 0.17 -0.51
68. D(O 11,C 3,N 0,C 13) -0.13 -0.000220 0.47 0.34
69. D(O 11,C 3,N 0,C 1) 179.50 -0.000217 0.51 180.01
70. D(C 4,C 3,N 0,C 1) -0.11 0.000076 -0.15 -0.26
71. D(C 4,C 3,N 0,C 13) -179.74 0.000072 -0.20 -179.93
72. D(N 6,C 4,C 3,N 0) -179.69 -0.000135 0.29 -179.40
73. D(C 5,C 4,C 3,O 11) -179.85 0.000173 -0.45 -180.29
74. D(C 5,C 4,C 3,N 0) -0.26 -0.000132 0.27 0.01
75. D(N 6,C 4,C 3,O 11) 0.72 0.000169 -0.42 0.30
76. D(N 8,C 5,C 4,N 6) 0.07 0.000113 -0.20 -0.14
77. D(N 2,C 5,C 4,N 6) 179.69 0.000090 -0.19 179.51
78. D(N 2,C 5,C 4,C 3) 0.14 0.000088 -0.17 -0.03
79. D(N 8,C 5,N 2,C 9) -1.19 -0.000031 0.05 -1.15
80. D(N 8,C 5,N 2,C 1) 179.93 0.000002 -0.04 179.89
81. D(N 8,C 5,C 4,C 3) -179.49 0.000111 -0.18 -179.67
82. D(C 4,C 5,N 2,C 9) 179.24 -0.000004 0.02 179.26
83. D(C 4,C 5,N 2,C 1) 0.37 0.000029 -0.07 0.30
84. D(H 20,N 6,C 4,C 5) 179.87 -0.000048 0.11 179.98
85. D(H 20,N 6,C 4,C 3) -0.62 -0.000045 0.09 -0.53
86. D(C 7,N 6,C 4,C 5) -0.10 -0.000131 0.32 0.22
87. D(C 7,N 6,C 4,C 3) 179.42 -0.000128 0.29 179.71
88. D(H 14,C 7,N 6,C 4) 179.99 0.000059 -0.12 179.87
89. D(N 8,C 7,N 6,H 20) -179.86 0.000027 -0.11 -179.97
90. D(N 8,C 7,N 6,C 4) 0.10 0.000114 -0.32 -0.22
91. D(H 14,C 7,N 6,H 20) 0.02 -0.000028 0.09 0.12
92. D(C 5,N 8,C 7,H 14) -179.94 0.000013 -0.01 -179.95
93. D(C 5,N 8,C 7,N 6) -0.06 -0.000043 0.19 0.13
94. D(C 7,N 8,C 5,C 4) -0.01 -0.000046 0.01 0.01
95. D(C 7,N 8,C 5,N 2) -179.61 -0.000020 -0.01 -179.61
96. D(H 17,C 9,N 2,C 1) 70.69 0.000178 -0.84 69.85
97. D(H 16,C 9,N 2,C 5) 11.73 0.000086 -0.87 10.86
98. D(H 16,C 9,N 2,C 1) -169.38 0.000055 -0.78 -170.16
99. D(H 15,C 9,N 2,C 5) 132.59 0.000069 -0.86 131.73
100. D(H 15,C 9,N 2,C 1) -48.52 0.000038 -0.77 -49.29
101. D(H 19,C 13,N 0,C 1) -58.68 -0.000021 1.13 -57.56
102. D(H 18,C 13,N 0,C 3) -119.99 0.000073 1.12 -118.87
103. D(H 18,C 13,N 0,C 1) 60.34 0.000070 1.08 61.42
104. D(H 12,C 13,N 0,C 3) 0.38 -0.000049 1.10 1.49
105. D(H 12,C 13,N 0,C 1) -179.29 -0.000053 1.06 -178.23
----------------------------------------------------------------------------
Geometry step timings:
Preparation and reading OPT file: 0.000 s ( 0.150 %)
Internal coordinates : 0.000 s ( 0.179 %)
B/P matrices and projection : 0.001 s ( 6.145 %)
Hessian update/contruction : 0.000 s ( 1.900 %)
Making the step : 0.001 s ( 5.956 %)
Converting the step to Cartesian: 0.000 s ( 0.615 %)
Storing new data : 0.000 s ( 0.228 %)
Checking convergence : 0.000 s ( 0.315 %)
Final printing : 0.017 s (84.507 %)
Total time : 0.021 s
Time for energy+gradient : 31.115 s
Time for complete geometry iter : 31.164 s
*************************************************************
* GEOMETRY OPTIMIZATION CYCLE 13 *
*************************************************************
---------------------------------
CARTESIAN COORDINATES (ANGSTROEM)
---------------------------------
N 1.534777 0.659304 -0.099870
C 1.703172 -0.744519 -0.141502
N 0.539432 -1.523455 -0.081143
C 0.311016 1.382629 0.007338
C -0.803702 0.474601 0.066618
C -0.689816 -0.913530 0.024335
N -2.162183 0.711004 0.160926
C -2.773056 -0.509269 0.174837
N -1.908965 -1.522055 0.091484
C 0.675539 -2.973674 -0.110585
O 2.813693 -1.255474 -0.228596
O 0.256573 2.611775 0.036427
H 2.493124 2.497755 -0.095090
C 2.771727 1.432222 -0.169932
H -3.862709 -0.618920 0.246261
H 1.336604 -3.270817 -0.946195
H -0.332988 -3.405995 -0.234796
H 1.126987 -3.347255 0.831051
H 3.298624 1.236069 -1.124405
H 3.451947 1.144792 0.654787
H -2.590046 1.636630 0.212402
----------------------------
CARTESIAN COORDINATES (A.U.)
----------------------------
NO LB ZA FRAG MASS X Y Z
0 N 7.0000 0 14.007 2.900309 1.245903 -0.188728
1 C 6.0000 0 12.011 3.218529 -1.406936 -0.267400
2 N 7.0000 0 14.007 1.019378 -2.878912 -0.153338
3 C 6.0000 0 12.011 0.587736 2.612790 0.013867
4 C 6.0000 0 12.011 -1.518777 0.896867 0.125890
5 C 6.0000 0 12.011 -1.303564 -1.726321 0.045987
6 N 7.0000 0 14.007 -4.085934 1.343603 0.304107
7 C 6.0000 0 12.011 -5.240317 -0.962379 0.330394
8 N 7.0000 0 14.007 -3.607420 -2.876266 0.172879
9 C 6.0000 0 12.011 1.276583 -5.619430 -0.208976
10 O 8.0000 0 15.999 5.317109 -2.372501 -0.431984
11 O 8.0000 0 15.999 0.484854 4.935539 0.068837
12 H 1.0000 0 1.008 4.711321 4.720072 -0.179695
13 C 6.0000 0 12.011 5.237804 2.706508 -0.321125
14 H 1.0000 0 1.008 -7.299463 -1.169589 0.465366
15 H 1.0000 0 1.008 2.525816 -6.180949 -1.788049
16 H 1.0000 0 1.008 -0.629257 -6.436397 -0.443701
17 H 1.0000 0 1.008 2.129697 -6.325395 1.570459
18 H 1.0000 0 1.008 6.233496 2.335832 -2.124818
19 H 1.0000 0 1.008 6.523234 2.163344 1.237369
20 H 1.0000 0 1.008 -4.894478 3.092783 0.401382
--------------------------------
INTERNAL COORDINATES (ANGSTROEM)
--------------------------------
N 0 0 0 0.000000000000 0.00000000 0.00000000
C 1 0 0 1.414498779810 0.00000000 0.00000000
N 2 1 0 1.401669259906 116.83466456 0.00000000
C 1 2 3 1.425582171504 127.44275336 0.51896716
C 4 1 2 1.438966818962 110.35994184 359.74236986
C 3 2 1 1.376293762789 119.90556564 359.49015162
N 5 4 1 1.382118374004 131.01791306 180.59310245
C 7 5 4 1.364707332505 106.72156586 179.70689719
N 8 7 5 1.333917588025 112.84879463 359.77494209
C 3 2 1 1.456889858874 118.34247894 180.49266416
O 2 1 3 1.225527108252 121.58403111 179.87480032
O 4 1 2 1.230694682710 123.12745804 180.01930262
H 1 2 3 2.073247058993 145.59809442 178.60823901
C 13 1 2 1.103893250684 42.31722055 2.84108205
H 8 7 5 1.097482981637 122.30517556 179.86400057
H 10 3 2 1.106139557474 109.78552583 310.70785924
H 10 3 2 1.104289769348 107.85753335 189.84315384
H 10 3 2 1.109074917079 110.86501504 69.85084019
H 14 13 1 1.107752309755 110.44947700 120.39899453
H 14 13 1 1.107013087211 110.80525213 239.63325165
H 7 5 4 1.021029167581 124.77713813 359.46917133
---------------------------
INTERNAL COORDINATES (A.U.)
---------------------------
N 0 0 0 0.000000000000 0.00000000 0.00000000
C 1 0 0 2.673015310607 0.00000000 0.00000000
N 2 1 0 2.648771031558 116.83466456 0.00000000
C 1 2 3 2.693959885544 127.44275336 0.51896716
C 4 1 2 2.719253203637 110.35994184 359.74236986
C 3 2 1 2.600818291494 119.90556564 359.49015162
N 5 4 1 2.611825211528 131.01791306 180.59310245
C 7 5 4 2.578923111388 106.72156586 179.70689719
N 8 7 5 2.520738926589 112.84879463 359.77494209
C 3 2 1 2.753122840560 118.34247894 180.49266416
O 2 1 3 2.315910604292 121.58403111 179.87480032
O 4 1 2 2.325675904795 123.12745804 180.01930262
H 1 2 3 3.917869149454 145.59809442 178.60823901
C 13 1 2 2.086055924876 42.31722055 2.84108205
H 8 7 5 2.073942271933 122.30517556 179.86400057
H 10 3 2 2.090300829523 109.78552583 310.70785924
H 10 3 2 2.086805236559 107.85753335 189.84315384
H 10 3 2 2.095847855280 110.86501504 69.85084019
H 14 13 1 2.093348489656 110.44947700 120.39899453
H 14 13 1 2.091951561495 110.80525213 239.63325165
H 7 5 4 1.929465501473 124.77713813 359.46917133
------------------------------------------------------------------------------
___
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/ \ \ | |__| | / /\ \ | |_| | | |/ /
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- O R C A' S B I G F R I E N D -
&
- I N T E G R A L F E E D E R -
v1 FN, 2020, v2 2021, v3 2022-2024
------------------------------------------------------------------------------
----------------------
SHARK INTEGRAL PACKAGE
----------------------
Number of atoms ... 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 ... 4619
Total number of primitive shell pairs ... 19499
Primitive shell pairs kept ... 11810
la=0 lb=0: 1350 shell pairs
la=1 lb=0: 1657 shell pairs
la=1 lb=1: 540 shell pairs
la=2 lb=0: 604 shell pairs
la=2 lb=1: 388 shell pairs
la=2 lb=2: 80 shell pairs
Checking whether 4 symmetric matrices of dimension 222 fit in memory
:Max Core in MB = 4096.00
MB in use = 9.67
MB left = 4086.33
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= 811.702266918731 Eh
Diagonalization of the overlap matrix:
Smallest eigenvalue ... 6.310e-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 ... 103807
Total number of batches ... 1631
Average number of points per batch ... 63
Average number of grid points per atom ... 4943
Grids setup in 1.3 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: 16.0 MB
----------------------------------------D-I-I-S--------------------------------------------
Iteration Energy (Eh) Delta-E RMSDP MaxDP DIISErr Damp Time(sec)
-------------------------------------------------------------------------------------------
*** Starting incremental Fock matrix formation ***
1 -639.8875555671161237 0.00e+00 5.64e-05 1.69e-03 4.95e-03 0.700 2.1
2 -639.8876033432711665 -4.78e-05 5.26e-05 1.54e-03 3.83e-03 0.700 1.6
***Turning on AO-DIIS***
*** Initializing SOSCF ***
---------------------------------------S-O-S-C-F--------------------------------------
Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec)
--------------------------------------------------------------------------------------
3 -639.8876399138819124 -3.66e-05 1.35e-04 3.76e-03 2.78e-03 1.6
*** Restarting incremental Fock matrix formation ***
4 -639.8877261536877086 -8.62e-05 1.39e-05 2.76e-04 4.25e-05 2.0
5 -639.8877259344162667 2.19e-07 9.10e-06 2.43e-04 1.16e-04 1.5
6 -639.8877263387653329 -4.04e-07 6.26e-06 1.10e-04 2.77e-05 1.6
7 -639.8877263268423121 1.19e-08 3.25e-06 1.02e-04 5.55e-05 1.6
8 -639.8877263654892431 -3.86e-08 3.60e-06 6.66e-05 2.50e-05 1.6
9 -639.8877263653955652 9.37e-11 1.62e-06 6.08e-05 2.26e-05 1.6
**** Energy Check signals convergence ****
*****************************************************
* SUCCESS *
* SCF CONVERGED AFTER 9 CYCLES *
*****************************************************
**** ENERGY FILE WAS UPDATED (orca.en.tmp) ****
----------------
TOTAL SCF ENERGY
----------------
Total Energy : -639.88772637970897 Eh -17412.23026 eV
Components:
Nuclear Repulsion : 811.70226691873063 Eh 22087.54159 eV
Electronic Energy : -1451.58999329843959 Eh -39499.77185 eV
One Electron Energy: -2481.53180980225079 Eh -67525.91350 eV
Two Electron Energy: 1029.94181650381120 Eh 28026.14165 eV
Virial components:
Potential Energy : -1273.71914717935306 Eh -34659.66006 eV
Kinetic Energy : 633.83142079964398 Eh 17247.42980 eV
Virial Ratio : 2.00955507313352
DFT components:
N(Alpha) : 47.000025621885 electrons
N(Beta) : 47.000025621885 electrons
N(Total) : 94.000051243770 electrons
E(X) : -81.785548552345 Eh
E(C) : -3.210726027019 Eh
E(XC) : -84.996274579364 Eh
---------------
SCF CONVERGENCE
---------------
Last Energy change ... -9.3678e-11 Tolerance : 1.0000e-08
Last MAX-Density change ... 6.0775e-05 Tolerance : 1.0000e-07
Last RMS-Density change ... 1.6228e-06 Tolerance : 5.0000e-09
Last DIIS Error ... 2.7818e-03 Tolerance : 5.0000e-07
Last Orbital Gradient ... 2.2646e-05 Tolerance : 1.0000e-05
Last Orbital Rotation ... 4.5901e-05 Tolerance : 1.0000e-05
Total SCF time: 0 days 0 hours 0 min 16 sec
Finished LeanSCF after 17.0 sec
Maximum memory used throughout the entire LEANSCF-calculation: 25.0 MB
-------------------------------------------------------------------------------
DFT DISPERSION CORRECTION
DFTD4 V3.4.0
-------------------------------------------------------------------------------
------------------------- ----------------
Dispersion correction -0.025555024
------------------------- ----------------
------------------------- --------------------
FINAL SINGLE POINT ENERGY -639.913281403648
------------------------- --------------------
------------------------------------------------------------------------------
ORCA SCF GRADIENT CALCULATION
------------------------------------------------------------------------------
Nuc. rep. gradient (SHARK) ... done ( 0.0 sec)
HCore & Overlap gradient (SHARK) ... done ( 0.5 sec)
Split-RIJ-J gradient (SHARK) ... done ( 2.5 sec)
XC gradient ... done ( 9.8 sec)
Dispersion correction ... done ( 0.0 sec)
-------------------
DISPERSION GRADIENT
-------------------
1 N : 0.000327310 0.000247670 -0.000018117
2 C : 0.000352559 -0.000144617 -0.000028637
3 N : 0.000138671 -0.000412401 -0.000020778
4 C : 0.000027956 0.000448314 0.000009355
5 C : -0.000410749 0.000112760 0.000031798
6 C : -0.000605061 -0.000005823 0.000041098
7 N : -0.000364988 0.000001808 0.000025625
8 C : -0.000119334 -0.000019036 0.000008887
9 N : -0.000439428 -0.000190893 0.000023314
10 C : 0.000108589 -0.000547409 -0.000018102
11 O : 0.000430355 -0.000195487 -0.000036788
12 O : 0.000008395 0.000507528 0.000011662
13 H : 0.000059182 0.000073368 -0.000001999
14 C : 0.000420848 0.000278518 -0.000023740
15 H : -0.000087424 -0.000013150 0.000005724
16 H : 0.000030476 -0.000107226 -0.000025722
17 H : 0.000012525 -0.000126662 -0.000009483
18 H : 0.000030759 -0.000120525 0.000028867
19 H : 0.000099113 0.000049000 -0.000035503
20 H : 0.000102724 0.000045286 0.000021249
21 H : -0.000122479 0.000118977 0.000011289
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 ... 0.0016742638
RMS gradient ... 0.0002109374
MAX gradient ... 0.0006050615
------------------
CARTESIAN GRADIENT
------------------
1 N : -0.000627471 -0.000233295 -0.000138528
2 C : 0.000224225 -0.000282032 -0.000021988
3 N : -0.000074336 0.000417080 -0.000048696
4 C : 0.000413870 0.000187315 0.000587843
5 C : 0.000448322 -0.000089045 0.000145652
6 C : 0.000016527 -0.000134882 -0.000010714
7 N : -0.000462534 0.000017530 -0.000381832
8 C : 0.000119052 0.000362069 0.000389774
9 N : -0.000297983 -0.000224087 -0.000207029
10 C : 0.000087358 0.000041889 -0.000066989
11 O : 0.000061408 0.000108773 -0.000025051
12 O : -0.000147046 0.000104703 -0.000244915
13 H : -0.000040831 -0.000037349 -0.000017012
14 C : 0.000138815 -0.000027437 0.000066011
15 H : 0.000011224 -0.000156727 0.000018725
16 H : 0.000035506 0.000036220 0.000098432
17 H : 0.000013224 -0.000055067 0.000011169
18 H : -0.000129559 -0.000110341 0.000017375
19 H : 0.000101193 0.000104255 0.000001845
20 H : 0.000043504 0.000019122 -0.000123658
21 H : 0.000065534 -0.000048693 -0.000050413
Difference to translation invariance:
: -0.0000000000 0.0000000000 -0.0000000000
Difference to rotation invariance:
: -0.0001047939 0.0000831749 -0.0000359523
Norm of the Cartesian gradient ... 0.0016393336
RMS gradient ... 0.0002065366
MAX gradient ... 0.0006274709
-------
TIMINGS
-------
Total SCF gradient time .... 12.792 sec
Densities .... 0.001 sec ( 0.0%)
One electron gradient .... 0.456 sec ( 3.6%)
RI-J Coulomb gradient .... 2.533 sec ( 19.8%)
XC gradient .... 9.764 sec ( 76.3%)
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 .... -639.913281404 Eh
Current gradient norm .... 0.001639334 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 .... 0.999744811
Lowest eigenvalues of augmented Hessian:
-0.000009566 0.000910474 0.006255045 0.010532913 0.016954324
Length of the computed step .... 0.022595890
The final length of the internal step .... 0.022595890
Converting the step to Cartesian space:
Initial RMS(Int)= 0.0022051331
Transforming coordinates:
Iter 0: RMS(Cart)= 0.0041646900 RMS(Int)= 0.6131261157
done
Storing new coordinates .... done
The predicted energy change is .... -0.000004785
Previously predicted energy change .... -0.000010441
Actually observed energy change .... -0.000007072
Ratio of predicted to observed change .... 0.677290300
New trust radius .... 0.700000000
.--------------------.
----------------------|Geometry convergence|-------------------------
Item value Tolerance Converged
---------------------------------------------------------------------
Energy change -0.0000070717 0.0000050000 NO
RMS gradient 0.0001027056 0.0001000000 NO
MAX gradient 0.0003283241 0.0003000000 NO
RMS step 0.0022051331 0.0020000000 NO
MAX step 0.0091308369 0.0040000000 NO
-------------------------------------------------------------------------
........................................................
Max(Bonds) 0.0003 Max(Angles) 0.05
Max(Dihed) 0.52 Max(Improp) 0.00
---------------------------------------------------------------------
The optimization has not yet converged - more geometry cycles are needed
---------------------------------------------------------------------------
Redundant Internal Coordinates
(Angstroem and degrees)
Definition Value dE/dq Step New-Value
----------------------------------------------------------------------------
1. B(C 1,N 0) 1.4145 0.000017 -0.0001 1.4144
2. B(N 2,C 1) 1.4017 0.000026 0.0000 1.4017
3. B(C 3,N 0) 1.4256 -0.000106 0.0003 1.4259
4. B(C 4,C 3) 1.4390 0.000087 -0.0001 1.4389
5. B(C 5,C 4) 1.3934 0.000057 -0.0000 1.3934
6. B(C 5,N 2) 1.3763 0.000003 0.0000 1.3763
7. B(N 6,C 4) 1.3821 0.000328 -0.0003 1.3818
8. B(C 7,N 6) 1.3647 -0.000083 0.0001 1.3648
9. B(N 8,C 7) 1.3339 0.000066 -0.0000 1.3339
10. B(N 8,C 5) 1.3642 0.000237 -0.0002 1.3640
11. B(C 9,N 2) 1.4569 0.000086 -0.0001 1.4568
12. B(O 10,C 1) 1.2255 0.000012 -0.0000 1.2255
13. B(O 11,C 3) 1.2307 0.000105 -0.0001 1.2306
14. B(C 13,H 12) 1.1039 -0.000026 -0.0000 1.1039
15. B(C 13,N 0) 1.4603 0.000240 -0.0003 1.4600
16. B(H 14,C 7) 1.0975 0.000006 -0.0000 1.0975
17. B(H 15,C 9) 1.1061 -0.000061 0.0001 1.1062
18. B(H 16,C 9) 1.1043 0.000008 -0.0000 1.1043
19. B(H 17,C 9) 1.1091 -0.000002 -0.0000 1.1091
20. B(H 18,C 13) 1.1078 0.000026 -0.0000 1.1077
21. B(H 19,C 13) 1.1070 -0.000069 0.0001 1.1071
22. B(H 20,N 6) 1.0210 -0.000074 0.0001 1.0211
23. A(C 1,N 0,C 13) 115.03 -0.000063 -0.02 115.01
24. A(C 1,N 0,C 3) 127.44 0.000209 -0.04 127.41
25. A(C 3,N 0,C 13) 117.53 -0.000146 0.05 117.58
26. A(N 2,C 1,O 10) 121.58 0.000227 -0.03 121.55
27. A(N 0,C 1,N 2) 116.83 -0.000166 0.04 116.87
28. A(N 0,C 1,O 10) 121.58 -0.000062 -0.01 121.58
29. A(C 1,N 2,C 9) 118.34 -0.000068 0.00 118.34
30. A(C 5,N 2,C 9) 121.74 -0.000067 0.01 121.75
31. A(C 1,N 2,C 5) 119.91 0.000135 -0.03 119.87
32. A(N 0,C 3,C 4) 110.36 -0.000150 0.02 110.38
33. A(C 4,C 3,O 11) 126.51 -0.000070 0.00 126.51
34. A(N 0,C 3,O 11) 123.13 0.000220 -0.02 123.11
35. A(C 3,C 4,N 6) 131.02 -0.000045 0.01 131.03
36. A(C 3,C 4,C 5) 124.34 0.000111 -0.02 124.32
37. A(C 5,C 4,N 6) 104.64 -0.000067 0.01 104.65
38. A(N 2,C 5,C 4) 121.12 -0.000139 0.02 121.14
39. A(C 4,C 5,N 8) 111.70 0.000021 -0.01 111.70
40. A(N 2,C 5,N 8) 127.18 0.000119 -0.01 127.16
41. A(C 4,N 6,H 20) 124.78 -0.000042 0.01 124.78
42. A(C 4,N 6,C 7) 106.72 0.000004 0.00 106.73
43. A(C 7,N 6,H 20) 128.50 0.000037 -0.01 128.49
44. A(N 6,C 7,N 8) 112.85 0.000091 -0.02 112.83
45. A(N 8,C 7,H 14) 124.85 -0.000209 0.04 124.89
46. A(N 6,C 7,H 14) 122.31 0.000117 -0.02 122.28
47. A(C 5,N 8,C 7) 104.08 -0.000050 0.01 104.09
48. A(H 16,C 9,H 17) 109.60 -0.000156 0.05 109.64
49. A(H 15,C 9,H 17) 107.92 -0.000008 -0.01 107.91
50. A(N 2,C 9,H 17) 110.87 0.000142 -0.03 110.83
51. A(H 15,C 9,H 16) 110.83 0.000011 -0.00 110.83
52. A(N 2,C 9,H 16) 107.86 0.000042 -0.01 107.85
53. A(N 2,C 9,H 15) 109.79 -0.000031 0.01 109.79
54. A(N 0,C 13,H 18) 110.52 0.000198 -0.02 110.50
55. A(N 0,C 13,H 12) 107.09 -0.000123 0.01 107.10
56. A(H 18,C 13,H 19) 107.68 -0.000134 0.01 107.69
57. A(H 12,C 13,H 19) 110.81 0.000017 0.02 110.82
58. A(N 0,C 13,H 19) 110.32 0.000110 -0.04 110.29
59. A(H 12,C 13,H 18) 110.45 -0.000063 0.02 110.46
60. D(O 10,C 1,N 0,C 3) -179.61 0.000020 -0.11 -179.72
61. D(N 2,C 1,N 0,C 3) 0.52 0.000063 -0.15 0.37
62. D(O 10,C 1,N 0,C 13) 0.08 0.000022 -0.08 -0.00
63. D(N 2,C 1,N 0,C 13) -179.80 0.000065 -0.12 -179.92
64. D(C 9,N 2,C 1,N 0) -179.51 -0.000001 -0.02 -179.53
65. D(C 9,N 2,C 1,O 10) 0.62 0.000042 -0.06 0.55
66. D(C 5,N 2,C 1,O 10) 179.62 0.000045 0.02 179.64
67. D(C 5,N 2,C 1,N 0) -0.51 0.000002 0.06 -0.45
68. D(O 11,C 3,N 0,C 13) 0.34 0.000124 -0.06 0.28
69. D(O 11,C 3,N 0,C 1) -179.98 0.000127 -0.03 -180.01
70. D(C 4,C 3,N 0,C 1) -0.26 -0.000095 0.15 -0.11
71. D(C 4,C 3,N 0,C 13) -179.94 -0.000097 0.11 -179.82
72. D(N 6,C 4,C 3,N 0) -179.41 0.000153 -0.19 -179.60
73. D(C 5,C 4,C 3,O 11) 179.71 -0.000159 0.13 179.85
74. D(C 5,C 4,C 3,N 0) 0.00 0.000071 -0.06 -0.06
75. D(N 6,C 4,C 3,O 11) 0.30 -0.000077 -0.00 0.30
76. D(N 8,C 5,C 4,N 6) -0.14 -0.000084 0.07 -0.07
77. D(N 2,C 5,C 4,N 6) 179.51 -0.000085 0.08 179.59
78. D(N 2,C 5,C 4,C 3) -0.03 -0.000021 -0.02 -0.05
79. D(N 8,C 5,N 2,C 9) -1.15 -0.000019 0.11 -1.04
80. D(N 8,C 5,N 2,C 1) 179.89 -0.000021 0.03 179.91
81. D(N 8,C 5,C 4,C 3) -179.68 -0.000020 -0.03 -179.71
82. D(C 4,C 5,N 2,C 9) 179.26 -0.000016 0.10 179.37
83. D(C 4,C 5,N 2,C 1) 0.30 -0.000019 0.02 0.32
84. D(H 20,N 6,C 4,C 5) 179.97 0.000051 -0.06 179.91
85. D(H 20,N 6,C 4,C 3) -0.53 -0.000018 0.05 -0.48
86. D(C 7,N 6,C 4,C 5) 0.21 0.000163 -0.18 0.03
87. D(C 7,N 6,C 4,C 3) 179.71 0.000094 -0.07 179.64
88. D(H 14,C 7,N 6,C 4) 179.86 -0.000072 0.07 179.93
89. D(N 8,C 7,N 6,H 20) -179.98 -0.000082 0.10 -179.88
90. D(N 8,C 7,N 6,C 4) -0.23 -0.000200 0.22 -0.00
91. D(H 14,C 7,N 6,H 20) 0.11 0.000046 -0.06 0.06
92. D(C 5,N 8,C 7,H 14) -179.96 0.000011 -0.02 -179.98
93. D(C 5,N 8,C 7,N 6) 0.13 0.000144 -0.18 -0.04
94. D(C 7,N 8,C 5,C 4) 0.01 -0.000032 0.06 0.07
95. D(C 7,N 8,C 5,N 2) -179.61 -0.000029 0.05 -179.56
96. D(H 17,C 9,N 2,C 1) 69.85 0.000142 -0.47 69.38
97. D(H 16,C 9,N 2,C 5) 10.87 0.000057 -0.52 10.35
98. D(H 16,C 9,N 2,C 1) -170.16 0.000062 -0.43 -170.59
99. D(H 15,C 9,N 2,C 5) 131.73 0.000078 -0.52 131.21
100. D(H 15,C 9,N 2,C 1) -49.29 0.000083 -0.44 -49.73
101. D(H 19,C 13,N 0,C 1) -57.56 0.000025 0.18 -57.38
102. D(H 18,C 13,N 0,C 3) -118.87 0.000057 0.18 -118.68
103. D(H 18,C 13,N 0,C 1) 61.42 0.000053 0.16 61.57
104. D(H 12,C 13,N 0,C 3) 1.49 0.000019 0.20 1.69
105. D(H 12,C 13,N 0,C 1) -178.23 0.000015 0.17 -178.06
----------------------------------------------------------------------------
Geometry step timings:
Preparation and reading OPT file: 0.000 s ( 1.308 %)
Internal coordinates : 0.000 s ( 1.267 %)
B/P matrices and projection : 0.002 s (30.860 %)
Hessian update/contruction : 0.001 s (14.531 %)
Making the step : 0.001 s (28.878 %)
Converting the step to Cartesian: 0.000 s ( 3.863 %)
Storing new data : 0.000 s ( 1.226 %)
Checking convergence : 0.000 s ( 1.492 %)
Final printing : 0.001 s (16.493 %)
Total time : 0.005 s
Time for energy+gradient : 31.567 s
Time for complete geometry iter : 31.612 s
*************************************************************
* GEOMETRY OPTIMIZATION CYCLE 14 *
*************************************************************
---------------------------------
CARTESIAN COORDINATES (ANGSTROEM)
---------------------------------
N 1.534813 0.659767 -0.100325
C 1.702853 -0.744030 -0.141700
N 0.539438 -1.523382 -0.080494
C 0.310360 1.382818 0.004434
C -0.804218 0.474792 0.064749
C -0.689817 -0.913320 0.024335
N -2.162315 0.710884 0.160860
C -2.773221 -0.509511 0.173580
N -1.908593 -1.522000 0.092661
C 0.675755 -2.973507 -0.110214
O 2.813256 -1.255159 -0.228571
O 0.255946 2.611882 0.034083
H 2.494424 2.497422 -0.090937
C 2.772051 1.431847 -0.168488
H -3.862906 -0.618783 0.244852
H 1.329883 -3.271116 -0.951237
H -0.333656 -3.406093 -0.225734
H 1.135760 -3.345743 0.827782
H 3.298612 1.237317 -1.123463
H 3.451760 1.141291 0.655698
H -2.590437 1.636443 0.212480
----------------------------
CARTESIAN COORDINATES (A.U.)
----------------------------
NO LB ZA FRAG MASS X Y Z
0 N 7.0000 0 14.007 2.900377 1.246778 -0.189586
1 C 6.0000 0 12.011 3.217925 -1.406013 -0.267774
2 N 7.0000 0 14.007 1.019390 -2.878774 -0.152111
3 C 6.0000 0 12.011 0.586495 2.613146 0.008379
4 C 6.0000 0 12.011 -1.519752 0.897226 0.122357
5 C 6.0000 0 12.011 -1.303565 -1.725924 0.045987
6 N 7.0000 0 14.007 -4.086182 1.343376 0.303981
7 C 6.0000 0 12.011 -5.240628 -0.962836 0.328018
8 N 7.0000 0 14.007 -3.606717 -2.876163 0.175105
9 C 6.0000 0 12.011 1.276991 -5.619115 -0.208273
10 O 8.0000 0 15.999 5.316284 -2.371906 -0.431937
11 O 8.0000 0 15.999 0.483668 4.935742 0.064407
12 H 1.0000 0 1.008 4.713777 4.719444 -0.171846
13 C 6.0000 0 12.011 5.238418 2.705798 -0.318396
14 H 1.0000 0 1.008 -7.299834 -1.169331 0.462704
15 H 1.0000 0 1.008 2.513115 -6.181513 -1.797577
16 H 1.0000 0 1.008 -0.630518 -6.436582 -0.426575
17 H 1.0000 0 1.008 2.146274 -6.322537 1.564281
18 H 1.0000 0 1.008 6.233474 2.338190 -2.123038
19 H 1.0000 0 1.008 6.522880 2.156727 1.239090
20 H 1.0000 0 1.008 -4.895217 3.092430 0.401529
--------------------------------
INTERNAL COORDINATES (ANGSTROEM)
--------------------------------
N 0 0 0 0.000000000000 0.00000000 0.00000000
C 1 0 0 1.414423385752 0.00000000 0.00000000
N 2 1 0 1.401666761410 116.86905289 0.00000000
C 1 2 3 1.425855570297 127.40621032 0.36478497
C 4 1 2 1.438899559125 110.38111054 359.88859763
C 3 2 1 1.376311050413 119.88112929 359.54969654
N 5 4 1 1.381811669895 131.02630224 180.40666679
C 7 5 4 1.364819434513 106.72621653 179.64303280
N 8 7 5 1.333890319108 112.83142959 0.00000000
C 3 2 1 1.456822092222 118.35315784 180.46919154
O 2 1 3 1.225477736692 121.57898992 179.91634379
O 4 1 2 1.230625549795 123.10650216 179.98766266
H 1 2 3 2.073141998487 145.57752148 178.33010658
C 13 1 2 1.103875887453 42.30615634 3.11735910
H 8 7 5 1.097467006910 122.28102271 179.93671507
H 10 3 2 1.106243567464 109.79331685 310.26889258
H 10 3 2 1.104257178483 107.85097268 189.40903600
H 10 3 2 1.109053195687 110.83313649 69.38290093
H 14 13 1 1.107739623465 110.46484267 120.39206333
H 14 13 1 1.107117300307 110.82086745 239.66033029
H 7 5 4 1.021084520564 124.78340233 359.52409446
---------------------------
INTERNAL COORDINATES (A.U.)
---------------------------
N 0 0 0 0.000000000000 0.00000000 0.00000000
C 1 0 0 2.672872836485 0.00000000 0.00000000
N 2 1 0 2.648766310086 116.86905289 0.00000000
C 1 2 3 2.694476534388 127.40621032 0.36478497
C 4 1 2 2.719126100966 110.38111054 359.88859763
C 3 2 1 2.600850960371 119.88112929 359.54969654
N 5 4 1 2.611245624758 131.02630224 180.40666679
C 7 5 4 2.579134953483 106.72621653 179.64303280
N 8 7 5 2.520687395803 112.83142959 0.00000000
C 3 2 1 2.752994780145 118.35315784 180.46919154
O 2 1 3 2.315817305566 121.57898992 179.91634379
O 4 1 2 2.325545262518 123.10650216 179.98766266
H 1 2 3 3.917670613871 145.57752148 178.33010658
C 13 1 2 2.086023113126 42.30615634 3.11735910
H 8 7 5 2.073912084074 122.28102271 179.93671507
H 10 3 2 2.090497379918 109.79331685 310.26889258
H 10 3 2 2.086743648749 107.85097268 189.40903600
H 10 3 2 2.095806807798 110.83313649 69.38290093
H 14 13 1 2.093324516043 110.46484267 120.39206333
H 14 13 1 2.092148495707 110.82086745 239.66033029
H 7 5 4 1.929570103453 124.78340233 359.52409446
------------------------------------------------------------------------------
___
/ \ - 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 ... 4619
Total number of primitive shell pairs ... 19499
Primitive shell pairs kept ... 11810
la=0 lb=0: 1350 shell pairs
la=1 lb=0: 1657 shell pairs
la=1 lb=1: 540 shell pairs
la=2 lb=0: 604 shell pairs
la=2 lb=1: 388 shell pairs
la=2 lb=2: 80 shell pairs
Checking whether 4 symmetric matrices of dimension 222 fit in memory
:Max Core in MB = 4096.00
MB in use = 9.67
MB left = 4086.33
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= 811.728438401228 Eh
Diagonalization of the overlap matrix:
Smallest eigenvalue ... 6.306e-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 ... 103810
Total number of batches ... 1632
Average number of points per batch ... 63
Average number of grid points per atom ... 4943
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: 16.0 MB
----------------------------------------D-I-I-S--------------------------------------------
Iteration Energy (Eh) Delta-E RMSDP MaxDP DIISErr Damp Time(sec)
-------------------------------------------------------------------------------------------
*** Starting incremental Fock matrix formation ***
*** Initializing SOSCF ***
---------------------------------------S-O-S-C-F--------------------------------------
Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec)
--------------------------------------------------------------------------------------
1 -639.8877102232318066 0.00e+00 5.56e-05 2.20e-03 1.38e-04 1.9
*** Restarting incremental Fock matrix formation ***
2 -639.8877307052207470 -2.05e-05 2.55e-05 6.43e-04 1.37e-04 1.9
3 -639.8877321395041236 -1.43e-06 1.22e-05 3.58e-04 7.83e-05 1.3
4 -639.8877317199976460 4.20e-07 9.46e-06 2.63e-04 1.48e-04 1.5
5 -639.8877322484195247 -5.28e-07 5.39e-06 1.76e-04 2.29e-05 1.5
6 -639.8877321279192074 1.21e-07 3.93e-06 1.47e-04 5.75e-05 1.5
7 -639.8877322727792034 -1.45e-07 1.79e-06 5.11e-05 7.97e-06 1.4
8 -639.8877322670407466 5.74e-09 1.26e-06 4.07e-05 1.86e-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 : -639.88773227345860 Eh -17412.23042 eV
Components:
Nuclear Repulsion : 811.72843840122755 Eh 22088.25375 eV
Electronic Energy : -1451.61617067468615 Eh -39500.48417 eV
One Electron Energy: -2481.58439018614217 Eh -67527.34428 eV
Two Electron Energy: 1029.96821951145603 Eh 28026.86011 eV
Virial components:
Potential Energy : -1273.72058010589535 Eh -34659.69905 eV
Kinetic Energy : 633.83284783243687 Eh 17247.46863 eV
Virial Ratio : 2.00955280948554
DFT components:
N(Alpha) : 47.000027151394 electrons
N(Beta) : 47.000027151394 electrons
N(Total) : 94.000054302788 electrons
E(X) : -81.785896684578 Eh
E(C) : -3.210753069304 Eh
E(XC) : -84.996649753882 Eh
---------------
SCF CONVERGENCE
---------------
Last Energy change ... -5.7385e-09 Tolerance : 1.0000e-08
Last MAX-Density change ... 4.0699e-05 Tolerance : 1.0000e-07
Last RMS-Density change ... 1.2565e-06 Tolerance : 5.0000e-09
Last DIIS Error ... 2.5026e-03 Tolerance : 5.0000e-07
Last Orbital Gradient ... 1.8635e-05 Tolerance : 1.0000e-05
Last Orbital Rotation ... 2.9996e-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: 25.1 MB
-------------------------------------------------------------------------------
DFT DISPERSION CORRECTION
DFTD4 V3.4.0
-------------------------------------------------------------------------------
------------------------- ----------------
Dispersion correction -0.025555864
------------------------- ----------------
------------------------- --------------------
FINAL SINGLE POINT ENERGY -639.913288137483
------------------------- --------------------
------------------------------------------------------------------------------
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 ( 7.9 sec)
Dispersion correction ... done ( 0.0 sec)
-------------------
DISPERSION GRADIENT
-------------------
1 N : 0.000327392 0.000247803 -0.000018224
2 C : 0.000352438 -0.000144427 -0.000028615
3 N : 0.000138666 -0.000412512 -0.000020454
4 C : 0.000027700 0.000448326 0.000008586
5 C : -0.000411161 0.000112540 0.000031484
6 C : -0.000605919 -0.000005392 0.000041037
7 N : -0.000364690 0.000001476 0.000025804
8 C : -0.000118434 -0.000019013 0.000008695
9 N : -0.000439262 -0.000190856 0.000023856
10 C : 0.000108670 -0.000547416 -0.000017989
11 O : 0.000430313 -0.000195368 -0.000036612
12 O : 0.000008229 0.000507590 0.000011186
13 H : 0.000059261 0.000073363 -0.000001869
14 C : 0.000421087 0.000278289 -0.000023263
15 H : -0.000087426 -0.000013152 0.000005688
16 H : 0.000030412 -0.000107494 -0.000025970
17 H : 0.000012549 -0.000126660 -0.000009153
18 H : 0.000030835 -0.000120230 0.000028631
19 H : 0.000099132 0.000049018 -0.000035411
20 H : 0.000102685 0.000045188 0.000021273
21 H : -0.000122479 0.000118929 0.000011321
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 ... 0.0016744927
RMS gradient ... 0.0002109662
MAX gradient ... 0.0006059195
------------------
CARTESIAN GRADIENT
------------------
1 N : -0.000191252 -0.000052851 -0.000077667
2 C : 0.000206730 -0.000166875 -0.000057423
3 N : 0.000015278 0.000170574 -0.000035217
4 C : 0.000151716 0.000148004 0.000205604
5 C : 0.000152327 -0.000032860 0.000028952
6 C : -0.000029101 -0.000050547 0.000025014
7 N : -0.000166492 -0.000040788 -0.000026181
8 C : 0.000015464 0.000236466 -0.000068900
9 N : -0.000089322 -0.000113095 0.000079495
10 C : -0.000032501 0.000005162 -0.000076615
11 O : -0.000079271 0.000160476 -0.000007107
12 O : -0.000129210 0.000004311 -0.000118509
13 H : -0.000038397 -0.000055476 0.000007933
14 C : 0.000085090 -0.000056556 0.000015649
15 H : 0.000012153 -0.000099831 -0.000002589
16 H : 0.000060903 0.000071242 0.000081959
17 H : 0.000019195 -0.000043197 0.000015208
18 H : -0.000100917 -0.000088671 0.000039780
19 H : 0.000042790 0.000054643 0.000001938
20 H : 0.000054540 -0.000037504 -0.000050462
21 H : 0.000040276 -0.000012626 0.000019138
Difference to translation invariance:
: 0.0000000000 -0.0000000000 0.0000000000
Difference to rotation invariance:
: -0.0001123765 0.0000754535 -0.0000484644
Norm of the Cartesian gradient ... 0.0007286760
RMS gradient ... 0.0000918045
MAX gradient ... 0.0002364664
-------
TIMINGS
-------
Total SCF gradient time .... 10.439 sec
Densities .... 0.001 sec ( 0.0%)
One electron gradient .... 0.408 sec ( 3.9%)
RI-J Coulomb gradient .... 2.147 sec ( 20.6%)
XC gradient .... 7.855 sec ( 75.2%)
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 .... -639.913288137 Eh
Current gradient norm .... 0.000728676 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 .... 0.998802676
Lowest eigenvalues of augmented Hessian:
-0.000012972 0.000976722 0.004982515 0.006507631 0.017200977
Length of the computed step .... 0.048979134
The final length of the internal step .... 0.048979134
Converting the step to Cartesian space:
Initial RMS(Int)= 0.0047798740
Transforming coordinates:
Iter 0: RMS(Cart)= 0.0094679339 RMS(Int)= 1.2258596770
done
Storing new coordinates .... done
The predicted energy change is .... -0.000006501
Previously predicted energy change .... -0.000004785
Actually observed energy change .... -0.000006734
Ratio of predicted to observed change .... 1.407200490
New trust radius .... 0.700000000
.--------------------.
----------------------|Geometry convergence|-------------------------
Item value Tolerance Converged
---------------------------------------------------------------------
Energy change -0.0000067338 0.0000050000 NO
RMS gradient 0.0000595228 0.0001000000 YES
MAX gradient 0.0001783364 0.0003000000 YES
RMS step 0.0047798740 0.0020000000 NO
MAX step 0.0181606002 0.0040000000 NO
-------------------------------------------------------------------------
........................................................
Max(Bonds) 0.0004 Max(Angles) 0.12
Max(Dihed) 1.04 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 -0.000038 0.0000 1.4144
2. B(N 2,C 1) 1.4017 0.000037 -0.0000 1.4017
3. B(C 3,N 0) 1.4259 0.000063 0.0003 1.4262
4. B(C 4,C 3) 1.4389 0.000053 -0.0001 1.4388
5. B(C 5,C 4) 1.3934 0.000015 -0.0000 1.3934
6. B(C 5,N 2) 1.3763 0.000009 -0.0000 1.3763
7. B(N 6,C 4) 1.3818 0.000117 -0.0004 1.3814
8. B(C 7,N 6) 1.3648 -0.000054 0.0002 1.3650
9. B(N 8,C 7) 1.3339 0.000042 -0.0001 1.3338
10. B(N 8,C 5) 1.3640 0.000077 -0.0003 1.3638
11. B(C 9,N 2) 1.4568 0.000049 0.0001 1.4569
12. B(O 10,C 1) 1.2255 -0.000138 -0.0000 1.2255
13. B(O 11,C 3) 1.2306 0.000007 -0.0002 1.2305
14. B(C 13,H 12) 1.1039 -0.000043 0.0000 1.1039
15. B(C 13,N 0) 1.4600 0.000073 -0.0002 1.4598
16. B(H 14,C 7) 1.0975 -0.000002 -0.0000 1.0975
17. B(H 15,C 9) 1.1062 -0.000044 0.0002 1.1064
18. B(H 16,C 9) 1.1043 -0.000002 -0.0001 1.1042
19. B(H 17,C 9) 1.1091 0.000020 -0.0001 1.1090
20. B(H 18,C 13) 1.1077 0.000007 -0.0002 1.1076
21. B(H 19,C 13) 1.1071 0.000007 0.0002 1.1073
22. B(H 20,N 6) 1.0211 -0.000028 0.0001 1.0212
23. A(C 1,N 0,C 13) 115.01 -0.000160 0.04 115.05
24. A(C 1,N 0,C 3) 127.41 0.000065 -0.03 127.37
25. A(C 3,N 0,C 13) 117.58 0.000096 -0.00 117.58
26. A(N 2,C 1,O 10) 121.55 0.000152 -0.05 121.50
27. A(N 0,C 1,N 2) 116.87 -0.000041 0.02 116.88
28. A(N 0,C 1,O 10) 121.58 -0.000110 0.04 121.62
29. A(C 1,N 2,C 9) 118.35 0.000014 0.01 118.36
30. A(C 5,N 2,C 9) 121.76 -0.000061 0.02 121.78
31. A(C 1,N 2,C 5) 119.88 0.000047 -0.01 119.87
32. A(N 0,C 3,C 4) 110.38 -0.000076 0.03 110.41
33. A(C 4,C 3,O 11) 126.51 -0.000102 0.04 126.55
34. A(N 0,C 3,O 11) 123.11 0.000178 -0.07 123.04
35. A(C 3,C 4,N 6) 131.03 -0.000028 0.03 131.06
36. A(C 3,C 4,C 5) 124.32 0.000059 -0.03 124.29
37. A(C 5,C 4,N 6) 104.65 -0.000031 0.00 104.65
38. A(N 2,C 5,C 4) 121.14 -0.000053 0.03 121.17
39. A(C 4,C 5,N 8) 111.70 0.000015 -0.00 111.69
40. A(N 2,C 5,N 8) 127.16 0.000039 -0.03 127.14
41. A(C 4,N 6,H 20) 124.78 -0.000034 0.01 124.80
42. A(C 4,N 6,C 7) 106.73 0.000011 0.01 106.73
43. A(C 7,N 6,H 20) 128.49 0.000023 -0.02 128.47
44. A(N 6,C 7,N 8) 112.83 0.000030 -0.02 112.81
45. A(N 8,C 7,H 14) 124.89 -0.000120 0.11 125.00
46. A(N 6,C 7,H 14) 122.28 0.000090 -0.09 122.20
47. A(C 5,N 8,C 7) 104.09 -0.000025 0.02 104.11
48. A(H 16,C 9,H 17) 109.64 -0.000125 0.12 109.76
49. A(H 15,C 9,H 17) 107.91 0.000013 -0.03 107.88
50. A(N 2,C 9,H 17) 110.83 0.000106 -0.08 110.75
51. A(H 15,C 9,H 16) 110.83 0.000042 -0.01 110.82
52. A(N 2,C 9,H 16) 107.85 0.000056 -0.02 107.84
53. A(N 2,C 9,H 15) 109.79 -0.000090 0.01 109.80
54. A(N 0,C 13,H 18) 110.50 0.000098 -0.10 110.40
55. A(N 0,C 13,H 12) 107.10 -0.000092 0.07 107.17
56. A(H 18,C 13,H 19) 107.69 -0.000076 0.04 107.73
57. A(H 12,C 13,H 19) 110.82 0.000044 -0.07 110.75
58. A(N 0,C 13,H 19) 110.29 0.000040 -0.04 110.25
59. A(H 12,C 13,H 18) 110.46 -0.000010 0.09 110.56
60. D(O 10,C 1,N 0,C 3) -179.72 0.000004 -0.02 -179.74
61. D(N 2,C 1,N 0,C 3) 0.36 0.000018 -0.07 0.29
62. D(O 10,C 1,N 0,C 13) -0.00 0.000003 -0.04 -0.05
63. D(N 2,C 1,N 0,C 13) -179.92 0.000016 -0.10 -180.02
64. D(C 9,N 2,C 1,N 0) -179.53 0.000005 0.04 -179.49
65. D(C 9,N 2,C 1,O 10) 0.55 0.000019 -0.02 0.54
66. D(C 5,N 2,C 1,O 10) 179.63 0.000020 -0.09 179.54
67. D(C 5,N 2,C 1,N 0) -0.45 0.000005 -0.03 -0.49
68. D(O 11,C 3,N 0,C 13) 0.28 0.000063 -0.14 0.14
69. D(O 11,C 3,N 0,C 1) 179.99 0.000061 -0.15 179.83
70. D(C 4,C 3,N 0,C 1) -0.11 -0.000033 0.07 -0.04
71. D(C 4,C 3,N 0,C 13) -179.82 -0.000030 0.09 -179.73
72. D(N 6,C 4,C 3,N 0) -179.59 0.000052 -0.28 -179.88
73. D(C 5,C 4,C 3,O 11) 179.84 -0.000071 0.26 180.11
74. D(C 5,C 4,C 3,N 0) -0.05 0.000026 0.03 -0.03
75. D(N 6,C 4,C 3,O 11) 0.30 -0.000045 -0.05 0.26
76. D(N 8,C 5,C 4,N 6) -0.07 -0.000026 0.09 0.02
77. D(N 2,C 5,C 4,N 6) 179.59 -0.000028 0.12 179.71
78. D(N 2,C 5,C 4,C 3) -0.05 -0.000007 -0.12 -0.18
79. D(N 8,C 5,N 2,C 9) -1.04 -0.000011 0.08 -0.96
80. D(N 8,C 5,N 2,C 1) 179.92 -0.000012 0.16 180.08
81. D(N 8,C 5,C 4,C 3) -179.71 -0.000006 -0.16 -179.86
82. D(C 4,C 5,N 2,C 9) 179.37 -0.000009 0.04 179.41
83. D(C 4,C 5,N 2,C 1) 0.32 -0.000010 0.13 0.44
84. D(H 20,N 6,C 4,C 5) 179.92 0.000003 -0.03 179.89
85. D(H 20,N 6,C 4,C 3) -0.48 -0.000019 0.24 -0.24
86. D(C 7,N 6,C 4,C 5) 0.04 0.000005 -0.12 -0.08
87. D(C 7,N 6,C 4,C 3) 179.64 -0.000016 0.15 179.79
88. D(H 14,C 7,N 6,C 4) 179.94 -0.000005 0.07 180.01
89. D(N 8,C 7,N 6,H 20) -179.87 0.000020 0.03 -179.84
90. D(N 8,C 7,N 6,C 4) 0.00 0.000017 0.13 0.13
91. D(H 14,C 7,N 6,H 20) 0.06 -0.000002 -0.02 0.04
92. D(C 5,N 8,C 7,H 14) -179.97 -0.000009 -0.00 -179.98
93. D(C 5,N 8,C 7,N 6) -0.04 -0.000033 -0.07 -0.11
94. D(C 7,N 8,C 5,C 4) 0.07 0.000036 -0.02 0.05
95. D(C 7,N 8,C 5,N 2) -179.56 0.000038 -0.05 -179.61
96. D(H 17,C 9,N 2,C 1) 69.38 0.000113 -1.04 68.34
97. D(H 16,C 9,N 2,C 5) 10.35 0.000056 -0.87 9.48
98. D(H 16,C 9,N 2,C 1) -170.59 0.000058 -0.95 -171.54
99. D(H 15,C 9,N 2,C 5) 131.21 0.000087 -0.88 130.33
100. D(H 15,C 9,N 2,C 1) -49.73 0.000089 -0.96 -50.69
101. D(H 19,C 13,N 0,C 1) -57.38 0.000053 -0.76 -58.14
102. D(H 18,C 13,N 0,C 3) -118.68 0.000044 -0.81 -119.49
103. D(H 18,C 13,N 0,C 1) 61.57 0.000046 -0.79 60.78
104. D(H 12,C 13,N 0,C 3) 1.69 0.000032 -0.72 0.97
105. D(H 12,C 13,N 0,C 1) -178.06 0.000033 -0.70 -178.75
----------------------------------------------------------------------------
Geometry step timings:
Preparation and reading OPT file: 0.000 s ( 1.350 %)
Internal coordinates : 0.000 s ( 1.828 %)
B/P matrices and projection : 0.001 s (32.424 %)
Hessian update/contruction : 0.000 s (11.811 %)
Making the step : 0.001 s (29.499 %)
Converting the step to Cartesian: 0.000 s ( 2.981 %)
Storing new data : 0.000 s ( 1.125 %)
Checking convergence : 0.000 s ( 1.406 %)
Final printing : 0.001 s (17.548 %)
Total time : 0.004 s
Time for energy+gradient : 25.856 s
Time for complete geometry iter : 25.887 s
*************************************************************
* GEOMETRY OPTIMIZATION CYCLE 15 *
*************************************************************
---------------------------------
CARTESIAN COORDINATES (ANGSTROEM)
---------------------------------
N 1.535053 0.659818 -0.101050
C 1.702702 -0.744039 -0.142810
N 0.539253 -1.523396 -0.082604
C 0.309998 1.382713 0.001872
C -0.804801 0.475032 0.061394
C -0.689834 -0.913066 0.022399
N -2.162358 0.710628 0.160941
C -2.773163 -0.510032 0.174122
N -1.908073 -1.521992 0.092909
C 0.675606 -2.973583 -0.111803
O 2.812732 -1.256175 -0.228174
O 0.256899 2.611596 0.034775
H 2.494139 2.498559 -0.101288
C 2.772048 1.432182 -0.165998
H -3.862888 -0.617855 0.246859
H 1.316672 -3.272752 -0.962518
H -0.335372 -3.406400 -0.210924
H 1.151729 -3.342276 0.819418
H 3.306383 1.226324 -1.114077
H 3.443962 1.150507 0.667848
H -2.590940 1.636028 0.213063
----------------------------
CARTESIAN COORDINATES (A.U.)
----------------------------
NO LB ZA FRAG MASS X Y Z
0 N 7.0000 0 14.007 2.900830 1.246875 -0.190958
1 C 6.0000 0 12.011 3.217640 -1.406029 -0.269872
2 N 7.0000 0 14.007 1.019041 -2.878802 -0.156098
3 C 6.0000 0 12.011 0.585812 2.612948 0.003537
4 C 6.0000 0 12.011 -1.520853 0.897681 0.116019
5 C 6.0000 0 12.011 -1.303598 -1.725445 0.042328
6 N 7.0000 0 14.007 -4.086265 1.342892 0.304134
7 C 6.0000 0 12.011 -5.240518 -0.963821 0.329042
8 N 7.0000 0 14.007 -3.605735 -2.876148 0.175572
9 C 6.0000 0 12.011 1.276711 -5.619257 -0.211277
10 O 8.0000 0 15.999 5.315293 -2.373828 -0.431186
11 O 8.0000 0 15.999 0.485468 4.935201 0.065715
12 H 1.0000 0 1.008 4.713240 4.721593 -0.191407
13 C 6.0000 0 12.011 5.238411 2.706431 -0.313690
14 H 1.0000 0 1.008 -7.299801 -1.167577 0.466496
15 H 1.0000 0 1.008 2.488150 -6.184606 -1.818896
16 H 1.0000 0 1.008 -0.633762 -6.437163 -0.398589
17 H 1.0000 0 1.008 2.176452 -6.315987 1.548476
18 H 1.0000 0 1.008 6.248158 2.317416 -2.105301
19 H 1.0000 0 1.008 6.508146 2.174144 1.262051
20 H 1.0000 0 1.008 -4.896167 3.091646 0.402630
--------------------------------
INTERNAL COORDINATES (ANGSTROEM)
--------------------------------
N 0 0 0 0.000000000000 0.00000000 0.00000000
C 1 0 0 1.414447938728 0.00000000 0.00000000
N 2 1 0 1.401654738162 116.88572542 0.00000000
C 1 2 3 1.426159158679 127.37503439 0.29483363
C 4 1 2 1.438819919417 110.41174174 359.96039026
C 3 2 1 1.376293710066 119.86606265 359.51556435
N 5 4 1 1.381440359165 131.05624927 180.11943383
C 7 5 4 1.365015125085 106.73363511 179.78868758
N 8 7 5 1.333806034288 112.80859841 0.12803361
C 3 2 1 1.456875133512 118.35454231 180.51244167
O 2 1 3 1.225454175483 121.61475215 179.97151424
O 4 1 2 1.230469812967 123.04017435 179.83136940
H 1 2 3 2.073840772982 145.60661937 178.86362390
C 13 1 2 1.103893959520 42.26274293 2.00200427
H 8 7 5 1.097459997449 122.19582803 180.00583728
H 10 3 2 1.106428878748 109.80309864 309.30770972
H 10 3 2 1.104189173454 107.83548813 188.46009836
H 10 3 2 1.108963762807 110.75013524 68.34284514
H 14 13 1 1.107585982663 110.55926323 120.36440038
H 14 13 1 1.107297909943 110.75403215 239.70473101
H 7 5 4 1.021158859187 124.79726077 359.76008674
---------------------------
INTERNAL COORDINATES (A.U.)
---------------------------
N 0 0 0 0.000000000000 0.00000000 0.00000000
C 1 0 0 2.672919234885 0.00000000 0.00000000
N 2 1 0 2.648743589440 116.88572542 0.00000000
C 1 2 3 2.695050233287 127.37503439 0.29483363
C 4 1 2 2.718975603729 110.41174174 359.96039026
C 3 2 1 2.600818191862 119.86606265 359.51556435
N 5 4 1 2.610543949169 131.05624927 180.11943383
C 7 5 4 2.579504755072 106.73363511 179.78868758
N 8 7 5 2.520528120577 112.80859841 0.12803361
C 3 2 1 2.753095013657 118.35454231 180.51244167
O 2 1 3 2.315772781332 121.61475215 179.97151424
O 4 1 2 2.325250962565 123.04017435 179.83136940
H 1 2 3 3.918991106296 145.60661937 178.86362390
C 13 1 2 2.086057264382 42.26274293 2.00200427
H 8 7 5 2.073898838112 122.19582803 180.00583728
H 10 3 2 2.090847567496 109.80309864 309.30770972
H 10 3 2 2.086615137868 107.83548813 188.46009836
H 10 3 2 2.095637804149 110.75013524 68.34284514
H 14 13 1 2.093034177003 110.55926323 120.36440038
H 14 13 1 2.092489798456 110.75403215 239.70473101
H 7 5 4 1.929710583090 124.79726077 359.76008674
------------------------------------------------------------------------------
___
/ \ - 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 ... 4619
Total number of primitive shell pairs ... 19499
Primitive shell pairs kept ... 11811
la=0 lb=0: 1350 shell pairs
la=1 lb=0: 1657 shell pairs
la=1 lb=1: 540 shell pairs
la=2 lb=0: 604 shell pairs
la=2 lb=1: 388 shell pairs
la=2 lb=2: 80 shell pairs
Checking whether 4 symmetric matrices of dimension 222 fit in memory
:Max Core in MB = 4096.00
MB in use = 9.67
MB left = 4086.33
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= 811.752544858790 Eh
Diagonalization of the overlap matrix:
Smallest eigenvalue ... 6.295e-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 ... 103809
Total number of batches ... 1633
Average number of points per batch ... 63
Average number of grid points per atom ... 4943
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: 16.0 MB
----------------------------------------D-I-I-S--------------------------------------------
Iteration Energy (Eh) Delta-E RMSDP MaxDP DIISErr Damp Time(sec)
-------------------------------------------------------------------------------------------
*** Starting incremental Fock matrix formation ***
1 -639.8876372229242406 0.00e+00 3.18e-05 1.25e-03 4.68e-03 0.700 1.9
2 -639.8876659690172346 -2.87e-05 3.03e-05 1.15e-03 3.62e-03 0.700 2.5
***Turning on AO-DIIS***
*** Initializing SOSCF ***
---------------------------------------S-O-S-C-F--------------------------------------
Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec)
--------------------------------------------------------------------------------------
3 -639.8876880194650312 -2.21e-05 7.94e-05 2.90e-03 2.63e-03 2.7
*** Restarting incremental Fock matrix formation ***
4 -639.8877400827648216 -5.21e-05 1.02e-05 2.37e-04 4.35e-05 4.2
5 -639.8877400476469575 3.51e-08 6.09e-06 2.01e-04 1.27e-04 1.7
6 -639.8877401853931133 -1.38e-07 5.06e-06 1.14e-04 2.68e-05 1.3
7 -639.8877401623137757 2.31e-08 2.88e-06 8.95e-05 4.12e-05 1.3
8 -639.8877402093494311 -4.70e-08 2.80e-06 5.32e-05 1.58e-05 1.3
9 -639.8877402109858394 -1.64e-09 1.30e-06 4.46e-05 1.62e-05 1.5
**** Energy Check signals convergence ****
*****************************************************
* SUCCESS *
* SCF CONVERGED AFTER 9 CYCLES *
*****************************************************
**** ENERGY FILE WAS UPDATED (orca.en.tmp) ****
----------------
TOTAL SCF ENERGY
----------------
Total Energy : -639.88774021380755 Eh -17412.23063 eV
Components:
Nuclear Repulsion : 811.75254485878963 Eh 22088.90972 eV
Electronic Energy : -1451.64028507259718 Eh -39501.14036 eV
One Electron Energy: -2481.63359852017629 Eh -67528.68331 eV
Two Electron Energy: 1029.99331344757911 Eh 28027.54295 eV
Virial components:
Potential Energy : -1273.72220807933036 Eh -34659.74335 eV
Kinetic Energy : 633.83446786552270 Eh 17247.51272 eV
Virial Ratio : 2.00955024167220
DFT components:
N(Alpha) : 47.000028967591 electrons
N(Beta) : 47.000028967591 electrons
N(Total) : 94.000057935183 electrons
E(X) : -81.786269717417 Eh
E(C) : -3.210777702587 Eh
E(XC) : -84.997047420003 Eh
---------------
SCF CONVERGENCE
---------------
Last Energy change ... 1.6364e-09 Tolerance : 1.0000e-08
Last MAX-Density change ... 4.4590e-05 Tolerance : 1.0000e-07
Last RMS-Density change ... 1.3019e-06 Tolerance : 5.0000e-09
Last DIIS Error ... 2.6286e-03 Tolerance : 5.0000e-07
Last Orbital Gradient ... 1.6230e-05 Tolerance : 1.0000e-05
Last Orbital Rotation ... 3.1732e-05 Tolerance : 1.0000e-05
Total SCF time: 0 days 0 hours 0 min 20 sec
Finished LeanSCF after 20.2 sec
Maximum memory used throughout the entire LEANSCF-calculation: 25.1 MB
-------------------------------------------------------------------------------
DFT DISPERSION CORRECTION
DFTD4 V3.4.0
-------------------------------------------------------------------------------
------------------------- ----------------
Dispersion correction -0.025556759
------------------------- ----------------
------------------------- --------------------
FINAL SINGLE POINT ENERGY -639.913296973022
------------------------- --------------------
------------------------------------------------------------------------------
ORCA SCF GRADIENT CALCULATION
------------------------------------------------------------------------------
Nuc. rep. gradient (SHARK) ... done ( 0.0 sec)
HCore & Overlap gradient (SHARK) ... done ( 0.5 sec)
Split-RIJ-J gradient (SHARK) ... done ( 2.6 sec)
XC gradient ... done ( 9.7 sec)
Dispersion correction ... done ( 0.0 sec)
-------------------
DISPERSION GRADIENT
-------------------
1 N : 0.000327505 0.000247950 -0.000018327
2 C : 0.000352244 -0.000144491 -0.000028779
3 N : 0.000138639 -0.000412610 -0.000020951
4 C : 0.000027634 0.000448276 0.000007890
5 C : -0.000411547 0.000112362 0.000031066
6 C : -0.000607159 -0.000004739 0.000041239
7 N : -0.000364346 0.000001022 0.000025787
8 C : -0.000117351 -0.000018949 0.000008366
9 N : -0.000439054 -0.000190846 0.000024289
10 C : 0.000108742 -0.000547307 -0.000018088
11 O : 0.000430122 -0.000195649 -0.000036369
12 O : 0.000008418 0.000507596 0.000011121
13 H : 0.000059222 0.000073308 -0.000001996
14 C : 0.000421098 0.000278403 -0.000022526
15 H : -0.000087419 -0.000013134 0.000005799
16 H : 0.000030229 -0.000107964 -0.000026488
17 H : 0.000012550 -0.000126644 -0.000008636
18 H : 0.000031029 -0.000119676 0.000028118
19 H : 0.000099112 0.000048565 -0.000034816
20 H : 0.000102837 0.000045683 0.000021881
21 H : -0.000122506 0.000118844 0.000011422
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 ... 0.0016747838
RMS gradient ... 0.0002110029
MAX gradient ... 0.0006071587
------------------
CARTESIAN GRADIENT
------------------
1 N : 0.000293899 0.000072117 0.000040859
2 C : 0.000179408 -0.000087338 -0.000112227
3 N : 0.000156192 -0.000054886 -0.000067616
4 C : -0.000202512 0.000198022 -0.000242940
5 C : -0.000204099 0.000030101 -0.000037867
6 C : -0.000092330 0.000046989 0.000136972
7 N : 0.000171478 -0.000101648 0.000174676
8 C : -0.000072849 -0.000088149 -0.000256876
9 N : 0.000192609 0.000048173 0.000154192
10 C : -0.000266481 -0.000185300 -0.000047380
11 O : -0.000214937 0.000063262 0.000024134
12 O : 0.000074129 -0.000227559 0.000062607
13 H : 0.000039327 0.000013854 0.000020726
14 C : -0.000037893 0.000157589 -0.000032510
15 H : -0.000003869 0.000070858 -0.000009616
16 H : 0.000116777 0.000136894 0.000060250
17 H : 0.000018643 -0.000004431 -0.000004062
18 H : -0.000028571 -0.000003195 0.000059580
19 H : -0.000085295 -0.000037407 -0.000016760
20 H : -0.000033423 -0.000084824 0.000046881
21 H : -0.000000202 0.000036879 0.000046978
Difference to translation invariance:
: -0.0000000000 -0.0000000000 -0.0000000000
Difference to rotation invariance:
: -0.0001238159 0.0000844733 -0.0000687037
Norm of the Cartesian gradient ... 0.0009596218
RMS gradient ... 0.0001209010
MAX gradient ... 0.0002938992
-------
TIMINGS
-------
Total SCF gradient time .... 12.808 sec
Densities .... 0.001 sec ( 0.0%)
One electron gradient .... 0.453 sec ( 3.5%)
RI-J Coulomb gradient .... 2.574 sec ( 20.1%)
XC gradient .... 9.746 sec ( 76.1%)
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 .... -639.913296973 Eh
Current gradient norm .... 0.000959622 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 .... 0.995315407
Lowest eigenvalues of augmented Hessian:
-0.000015113 0.001011288 0.002095680 0.006488762 0.017174320
Length of the computed step .... 0.097136175
The final length of the internal step .... 0.097136175
Converting the step to Cartesian space:
Initial RMS(Int)= 0.0094795200
Transforming coordinates:
Iter 0: RMS(Cart)= 0.0183521018 RMS(Int)= 1.0613187014
done
Storing new coordinates .... done
The predicted energy change is .... -0.000007628
Previously predicted energy change .... -0.000006501
Actually observed energy change .... -0.000008836
Ratio of predicted to observed change .... 1.359037278
New trust radius .... 0.700000000
.--------------------.
----------------------|Geometry convergence|-------------------------
Item value Tolerance Converged
---------------------------------------------------------------------
Energy change -0.0000088355 0.0000050000 NO
RMS gradient 0.0000673675 0.0001000000 YES
MAX gradient 0.0002287756 0.0003000000 YES
RMS step 0.0094795200 0.0020000000 NO
MAX step 0.0443787449 0.0040000000 NO
-------------------------------------------------------------------------
........................................................
Max(Bonds) 0.0004 Max(Angles) 0.22
Max(Dihed) 2.54 Max(Improp) 0.00
---------------------------------------------------------------------
The optimization has not yet converged - more geometry cycles are needed
---------------------------------------------------------------------------
Redundant Internal Coordinates
(Angstroem and degrees)
Definition Value dE/dq Step New-Value
----------------------------------------------------------------------------
1. B(C 1,N 0) 1.4144 0.000101 -0.0002 1.4142
2. B(N 2,C 1) 1.4017 0.000042 -0.0001 1.4015
3. B(C 3,N 0) 1.4262 0.000113 0.0004 1.4266
4. B(C 4,C 3) 1.4388 0.000013 -0.0001 1.4388
5. B(C 5,C 4) 1.3934 -0.000036 0.0001 1.3935
6. B(C 5,N 2) 1.3763 0.000012 -0.0001 1.3762
7. B(N 6,C 4) 1.3814 -0.000154 -0.0002 1.3812
8. B(C 7,N 6) 1.3650 -0.000001 0.0002 1.3652
9. B(N 8,C 7) 1.3338 0.000009 -0.0001 1.3337
10. B(N 8,C 5) 1.3638 -0.000127 -0.0002 1.3636
11. B(C 9,N 2) 1.4569 0.000039 0.0001 1.4570
12. B(O 10,C 1) 1.2255 -0.000223 0.0000 1.2255
13. B(O 11,C 3) 1.2305 -0.000229 -0.0001 1.2304
14. B(C 13,H 12) 1.1039 0.000005 -0.0000 1.1038
15. B(C 13,N 0) 1.4598 -0.000074 -0.0001 1.4597
16. B(H 14,C 7) 1.0975 -0.000004 -0.0000 1.0974
17. B(H 15,C 9) 1.1064 -0.000014 0.0004 1.1068
18. B(H 16,C 9) 1.1042 -0.000015 -0.0001 1.1041
19. B(H 17,C 9) 1.1090 0.000037 -0.0003 1.1087
20. B(H 18,C 13) 1.1076 -0.000022 0.0000 1.1076
21. B(H 19,C 13) 1.1073 0.000038 0.0000 1.1073
22. B(H 20,N 6) 1.0212 0.000035 0.0001 1.0213
23. A(C 1,N 0,C 13) 115.05 0.000049 -0.00 115.04
24. A(C 1,N 0,C 3) 127.38 -0.000075 -0.02 127.35
25. A(C 3,N 0,C 13) 117.58 0.000027 0.03 117.60
26. A(N 2,C 1,O 10) 121.50 -0.000043 -0.05 121.45
27. A(N 0,C 1,N 2) 116.89 0.000011 0.02 116.90
28. A(N 0,C 1,O 10) 121.61 0.000031 0.04 121.65
29. A(C 1,N 2,C 9) 118.35 0.000112 -0.03 118.32
30. A(C 5,N 2,C 9) 121.77 -0.000096 0.07 121.84
31. A(C 1,N 2,C 5) 119.87 -0.000016 -0.00 119.86
32. A(N 0,C 3,C 4) 110.41 0.000050 0.02 110.43
33. A(C 4,C 3,O 11) 126.55 0.000043 0.03 126.58
34. A(N 0,C 3,O 11) 123.04 -0.000093 -0.05 122.99
35. A(C 3,C 4,N 6) 131.06 0.000031 0.03 131.09
36. A(C 3,C 4,C 5) 124.29 -0.000035 -0.03 124.26
37. A(C 5,C 4,N 6) 104.65 0.000004 -0.00 104.65
38. A(N 2,C 5,C 4) 121.17 0.000065 0.02 121.19
39. A(C 4,C 5,N 8) 111.69 0.000021 -0.01 111.69
40. A(N 2,C 5,N 8) 127.13 -0.000086 -0.02 127.12
41. A(C 4,N 6,H 20) 124.80 -0.000024 0.02 124.82
42. A(C 4,N 6,C 7) 106.73 0.000024 0.01 106.74
43. A(C 7,N 6,H 20) 128.47 -0.000000 -0.03 128.44
44. A(N 6,C 7,N 8) 112.81 -0.000049 -0.02 112.79
45. A(N 8,C 7,H 14) 125.00 0.000097 0.14 125.13
46. A(N 6,C 7,H 14) 122.20 -0.000047 -0.12 122.08
47. A(C 5,N 8,C 7) 104.11 0.000000 0.02 104.13
48. A(H 16,C 9,H 17) 109.76 -0.000019 0.22 109.99
49. A(H 15,C 9,H 17) 107.88 0.000053 -0.06 107.82
50. A(N 2,C 9,H 17) 110.75 -0.000013 -0.14 110.61
51. A(H 15,C 9,H 16) 110.82 0.000105 -0.07 110.76
52. A(N 2,C 9,H 16) 107.84 0.000068 -0.06 107.78
53. A(N 2,C 9,H 15) 109.80 -0.000195 0.10 109.91
54. A(N 0,C 13,H 18) 110.40 -0.000131 -0.04 110.36
55. A(N 0,C 13,H 12) 107.17 0.000117 0.02 107.19
56. A(H 18,C 13,H 19) 107.73 0.000081 0.02 107.75
57. A(H 12,C 13,H 19) 110.75 0.000039 0.02 110.77
58. A(N 0,C 13,H 19) 110.25 -0.000139 -0.07 110.18
59. A(H 12,C 13,H 18) 110.56 0.000028 0.04 110.59
60. D(O 10,C 1,N 0,C 3) -179.73 -0.000008 -0.07 -179.80
61. D(N 2,C 1,N 0,C 3) 0.29 -0.000030 -0.13 0.16
62. D(O 10,C 1,N 0,C 13) -0.04 -0.000004 -0.04 -0.08
63. D(N 2,C 1,N 0,C 13) 179.99 -0.000026 -0.10 179.89
64. D(C 9,N 2,C 1,N 0) -179.49 0.000015 0.03 -179.46
65. D(C 9,N 2,C 1,O 10) 0.54 -0.000007 -0.03 0.51
66. D(C 5,N 2,C 1,O 10) 179.54 -0.000022 -0.01 179.54
67. D(C 5,N 2,C 1,N 0) -0.48 -0.000000 0.05 -0.43
68. D(O 11,C 3,N 0,C 13) 0.15 -0.000037 -0.11 0.04
69. D(O 11,C 3,N 0,C 1) 179.83 -0.000033 -0.08 179.75
70. D(C 4,C 3,N 0,C 1) -0.04 0.000042 0.06 0.02
71. D(C 4,C 3,N 0,C 13) -179.73 0.000038 0.03 -179.69
72. D(N 6,C 4,C 3,N 0) -179.88 -0.000055 -0.30 -180.18
73. D(C 5,C 4,C 3,O 11) -179.89 0.000050 0.24 -179.65
74. D(C 5,C 4,C 3,N 0) -0.03 -0.000029 0.09 0.07
75. D(N 6,C 4,C 3,O 11) 0.25 0.000023 -0.15 0.11
76. D(N 8,C 5,C 4,N 6) 0.02 0.000031 0.07 0.09
77. D(N 2,C 5,C 4,N 6) 179.71 0.000026 0.13 179.84
78. D(N 2,C 5,C 4,C 3) -0.18 0.000005 -0.17 -0.35
79. D(N 8,C 5,N 2,C 9) -0.95 -0.000007 0.17 -0.78
80. D(N 8,C 5,N 2,C 1) -179.92 0.000006 0.16 -179.76
81. D(N 8,C 5,C 4,C 3) -179.86 0.000010 -0.23 -180.10
82. D(C 4,C 5,N 2,C 9) 179.41 -0.000002 0.09 179.51
83. D(C 4,C 5,N 2,C 1) 0.44 0.000011 0.08 0.53
84. D(H 20,N 6,C 4,C 5) 179.89 -0.000029 -0.01 179.88
85. D(H 20,N 6,C 4,C 3) -0.24 -0.000007 0.32 0.08
86. D(C 7,N 6,C 4,C 5) -0.09 -0.000087 -0.07 -0.15
87. D(C 7,N 6,C 4,C 3) 179.79 -0.000065 0.26 180.05
88. D(H 14,C 7,N 6,C 4) -179.99 0.000036 0.05 -179.94
89. D(N 8,C 7,N 6,H 20) -179.84 0.000060 -0.02 -179.86
90. D(N 8,C 7,N 6,C 4) 0.13 0.000121 0.04 0.17
91. D(H 14,C 7,N 6,H 20) 0.04 -0.000024 -0.01 0.03
92. D(C 5,N 8,C 7,H 14) -179.98 -0.000011 -0.02 -180.00
93. D(C 5,N 8,C 7,N 6) -0.11 -0.000099 -0.00 -0.11
94. D(C 7,N 8,C 5,C 4) 0.05 0.000040 -0.04 0.01
95. D(C 7,N 8,C 5,N 2) -179.61 0.000044 -0.11 -179.72
96. D(H 17,C 9,N 2,C 1) 68.34 0.000040 -2.54 65.80
97. D(H 16,C 9,N 2,C 5) 9.48 0.000066 -2.40 7.07
98. D(H 16,C 9,N 2,C 1) -171.54 0.000052 -2.39 -173.93
99. D(H 15,C 9,N 2,C 5) 130.32 0.000121 -2.46 127.86
100. D(H 15,C 9,N 2,C 1) -50.69 0.000107 -2.45 -53.14
101. D(H 19,C 13,N 0,C 1) -58.14 0.000068 0.22 -57.92
102. D(H 18,C 13,N 0,C 3) -119.49 0.000002 0.21 -119.29
103. D(H 18,C 13,N 0,C 1) 60.78 -0.000002 0.18 60.96
104. D(H 12,C 13,N 0,C 3) 0.97 0.000032 0.24 1.21
105. D(H 12,C 13,N 0,C 1) -178.75 0.000029 0.21 -178.54
----------------------------------------------------------------------------
Geometry step timings:
Preparation and reading OPT file: 0.000 s ( 0.163 %)
Internal coordinates : 0.000 s ( 0.187 %)
B/P matrices and projection : 0.001 s ( 6.640 %)
Hessian update/contruction : 0.017 s (82.239 %)
Making the step : 0.001 s ( 5.510 %)
Converting the step to Cartesian: 0.000 s ( 0.732 %)
Storing new data : 0.000 s ( 0.282 %)
Checking convergence : 0.000 s ( 0.297 %)
Final printing : 0.001 s ( 3.945 %)
Total time : 0.021 s
Time for energy+gradient : 34.653 s
Time for complete geometry iter : 34.743 s
*************************************************************
* GEOMETRY OPTIMIZATION CYCLE 16 *
*************************************************************
---------------------------------
CARTESIAN COORDINATES (ANGSTROEM)
---------------------------------
N 1.534987 0.659808 -0.100074
C 1.702248 -0.743871 -0.141662
N 0.538880 -1.523215 -0.082880
C 0.309252 1.382868 -0.001174
C -0.805860 0.475492 0.055604
C -0.690265 -0.912718 0.019564
N -2.163169 0.710600 0.156313
C -2.773722 -0.510405 0.171504
N -1.908114 -1.521824 0.091436
C 0.676485 -2.973395 -0.111201
O 2.812006 -1.257037 -0.224543
O 0.257203 2.611657 0.033312
H 2.495551 2.497986 -0.093130
C 2.772411 1.431591 -0.161172
H -3.863606 -0.616209 0.244670
H 1.282756 -3.277397 -0.985860
H -0.337255 -3.407123 -0.168014
H 1.192576 -3.334357 0.801238
H 3.307365 1.227676 -1.109371
H 3.442512 1.145838 0.672777
H -2.592493 1.635853 0.207016
----------------------------
CARTESIAN COORDINATES (A.U.)
----------------------------
NO LB ZA FRAG MASS X Y Z
0 N 7.0000 0 14.007 2.900705 1.246856 -0.189112
1 C 6.0000 0 12.011 3.216783 -1.405713 -0.267703
2 N 7.0000 0 14.007 1.018336 -2.878458 -0.156621
3 C 6.0000 0 12.011 0.584401 2.613242 -0.002219
4 C 6.0000 0 12.011 -1.522854 0.898550 0.105076
5 C 6.0000 0 12.011 -1.304412 -1.724787 0.036970
6 N 7.0000 0 14.007 -4.087796 1.342840 0.295390
7 C 6.0000 0 12.011 -5.241575 -0.964525 0.324095
8 N 7.0000 0 14.007 -3.605813 -2.875830 0.172788
9 C 6.0000 0 12.011 1.278371 -5.618902 -0.210139
10 O 8.0000 0 15.999 5.313922 -2.375455 -0.424324
11 O 8.0000 0 15.999 0.486043 4.935317 0.062951
12 H 1.0000 0 1.008 4.715909 4.720510 -0.175991
13 C 6.0000 0 12.011 5.239097 2.705315 -0.304571
14 H 1.0000 0 1.008 -7.301158 -1.164466 0.462360
15 H 1.0000 0 1.008 2.424057 -6.193383 -1.863005
16 H 1.0000 0 1.008 -0.637319 -6.438530 -0.317501
17 H 1.0000 0 1.008 2.253642 -6.301022 1.514121
18 H 1.0000 0 1.008 6.250015 2.319972 -2.096408
19 H 1.0000 0 1.008 6.505405 2.165319 1.271365
20 H 1.0000 0 1.008 -4.899101 3.091314 0.391203
--------------------------------
INTERNAL COORDINATES (ANGSTROEM)
--------------------------------
N 0 0 0 0.000000000000 0.00000000 0.00000000
C 1 0 0 1.414220628199 0.00000000 0.00000000
N 2 1 0 1.401519284297 116.90536022 0.00000000
C 1 2 3 1.426542738006 127.35451060 0.16165056
C 4 1 2 1.438759100441 110.42777349 0.00000000
C 3 2 1 1.376226351366 119.85533692 359.56948019
N 5 4 1 1.381197151987 131.08450120 179.82494923
C 7 5 4 1.365232074724 106.74151639 180.05181984
N 8 7 5 1.333663031021 112.78836549 0.17240721
C 3 2 1 1.456969526285 118.31163097 180.55043908
O 2 1 3 1.225467788851 121.64951980 180.03644818
O 4 1 2 1.230374429923 122.99053179 179.75101425
H 1 2 3 2.074037863107 145.58813247 178.56804973
C 13 1 2 1.103847632659 42.24683772 2.34594789
H 8 7 5 1.097449608871 122.07974750 180.06235612
H 10 3 2 1.106801958177 109.90628770 306.86231175
H 10 3 2 1.104090652410 107.77563338 186.07269011
H 10 3 2 1.108687571955 110.61127193 65.79974246
H 14 13 1 1.107627895066 110.59487500 120.35428143
H 14 13 1 1.107322194806 110.77262267 239.75683001
H 7 5 4 1.021265103535 124.81658894 0.08343515
---------------------------
INTERNAL COORDINATES (A.U.)
---------------------------
N 0 0 0 0.000000000000 0.00000000 0.00000000
C 1 0 0 2.672489680238 0.00000000 0.00000000
N 2 1 0 2.648487618731 116.90536022 0.00000000
C 1 2 3 2.695775093165 127.35451060 0.16165056
C 4 1 2 2.718860672520 110.42777349 0.00000000
C 3 2 1 2.600690902367 119.85533692 359.56948019
N 5 4 1 2.610084354208 131.08450120 179.82494923
C 7 5 4 2.579914730474 106.74151639 180.05181984
N 8 7 5 2.520257883564 112.78836549 0.17240721
C 3 2 1 2.753273390148 118.31163097 180.55043908
O 2 1 3 2.315798506870 121.64951980 180.03644818
O 4 1 2 2.325070714733 122.99053179 179.75101425
H 1 2 3 3.919363552655 145.58813247 178.56804973
C 13 1 2 2.085969719302 42.24683772 2.34594789
H 8 7 5 2.073879206545 122.07974750 180.06235612
H 10 3 2 2.091552585442 109.90628770 306.86231175
H 10 3 2 2.086428960077 107.77563338 186.07269011
H 10 3 2 2.095115879078 110.61127193 65.79974246
H 14 13 1 2.093113379965 110.59487500 120.35428143
H 14 13 1 2.092535690195 110.77262267 239.75683001
H 7 5 4 1.929911355812 124.81658894 0.08343515
------------------------------------------------------------------------------
___
/ \ - 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 ... 4619
Total number of primitive shell pairs ... 19499
Primitive shell pairs kept ... 11810
la=0 lb=0: 1350 shell pairs
la=1 lb=0: 1657 shell pairs
la=1 lb=1: 540 shell pairs
la=2 lb=0: 604 shell pairs
la=2 lb=1: 388 shell pairs
la=2 lb=2: 80 shell pairs
Checking whether 4 symmetric matrices of dimension 222 fit in memory
:Max Core in MB = 4096.00
MB in use = 9.67
MB left = 4086.33
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= 811.776709387200 Eh
Diagonalization of the overlap matrix:
Smallest eigenvalue ... 6.288e-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 ... 103815
Total number of batches ... 1632
Average number of points per batch ... 63
Average number of grid points per atom ... 4944
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: 16.0 MB
----------------------------------------D-I-I-S--------------------------------------------
Iteration Energy (Eh) Delta-E RMSDP MaxDP DIISErr Damp Time(sec)
-------------------------------------------------------------------------------------------
*** Starting incremental Fock matrix formation ***
1 -639.8873965796832408 0.00e+00 5.43e-05 3.22e-03 1.20e-02 0.700 2.0
2 -639.8874950779335222 -9.85e-05 5.20e-05 2.96e-03 9.28e-03 0.700 1.5
***Turning on AO-DIIS***
3 -639.8875706888567265 -7.56e-05 4.12e-05 2.24e-03 6.74e-03 0.700 1.5
4 -639.8876242802012939 -5.36e-05 1.02e-04 5.39e-03 4.79e-03 0.000 1.5
*** Initializing SOSCF ***
---------------------------------------S-O-S-C-F--------------------------------------
Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec)
--------------------------------------------------------------------------------------
5 -639.8877496564799685 -1.25e-04 4.00e-06 1.18e-04 7.41e-05 1.6
*** Restarting incremental Fock matrix formation ***
6 -639.8877497035747410 -4.71e-08 5.27e-06 1.75e-04 1.94e-05 2.0
7 -639.8877496161102272 8.75e-08 3.57e-06 1.31e-04 6.22e-05 1.3
8 -639.8877497215970607 -1.05e-07 1.35e-06 3.70e-05 6.03e-06 1.2
9 -639.8877497173419897 4.26e-09 8.87e-07 2.97e-05 1.31e-05 1.1
**** Energy Check signals convergence ****
*****************************************************
* SUCCESS *
* SCF CONVERGED AFTER 9 CYCLES *
*****************************************************
**** ENERGY FILE WAS UPDATED (orca.en.tmp) ****
----------------
TOTAL SCF ENERGY
----------------
Total Energy : -639.88774972580370 Eh -17412.23089 eV
Components:
Nuclear Repulsion : 811.77670938720041 Eh 22089.56727 eV
Electronic Energy : -1451.66445911300411 Eh -39501.79817 eV
One Electron Energy: -2481.68261626886624 Eh -67530.01715 eV
Two Electron Energy: 1030.01815715586213 Eh 28028.21898 eV
Virial components:
Potential Energy : -1273.72323713760261 Eh -34659.77135 eV
Kinetic Energy : 633.83548741179879 Eh 17247.54046 eV
Virial Ratio : 2.00954863278280
DFT components:
N(Alpha) : 47.000034162364 electrons
N(Beta) : 47.000034162364 electrons
N(Total) : 94.000068324728 electrons
E(X) : -81.786517321250 Eh
E(C) : -3.210796669822 Eh
E(XC) : -84.997313991072 Eh
---------------
SCF CONVERGENCE
---------------
Last Energy change ... -4.2551e-09 Tolerance : 1.0000e-08
Last MAX-Density change ... 2.9705e-05 Tolerance : 1.0000e-07
Last RMS-Density change ... 8.8662e-07 Tolerance : 5.0000e-09
Last DIIS Error ... 7.4107e-05 Tolerance : 5.0000e-07
Last Orbital Gradient ... 1.3072e-05 Tolerance : 1.0000e-05
Last Orbital Rotation ... 2.6530e-05 Tolerance : 1.0000e-05
Total SCF time: 0 days 0 hours 0 min 14 sec
Finished LeanSCF after 14.9 sec
Maximum memory used throughout the entire LEANSCF-calculation: 25.1 MB
-------------------------------------------------------------------------------
DFT DISPERSION CORRECTION
DFTD4 V3.4.0
-------------------------------------------------------------------------------
------------------------- ----------------
Dispersion correction -0.025557754
------------------------- ----------------
------------------------- --------------------
FINAL SINGLE POINT ENERGY -639.913307480105
------------------------- --------------------
------------------------------------------------------------------------------
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 ( 8.1 sec)
Dispersion correction ... done ( 0.0 sec)
-------------------
DISPERSION GRADIENT
-------------------
1 N : 0.000327591 0.000248115 -0.000018011
2 C : 0.000352022 -0.000144514 -0.000028199
3 N : 0.000138598 -0.000412693 -0.000020804
4 C : 0.000027479 0.000448316 0.000007142
5 C : -0.000411581 0.000112442 0.000029923
6 C : -0.000607644 -0.000004378 0.000040724
7 N : -0.000364245 0.000000817 0.000025081
8 C : -0.000117368 -0.000018934 0.000007871
9 N : -0.000438889 -0.000191070 0.000024579
10 C : 0.000109135 -0.000547236 -0.000017694
11 O : 0.000429874 -0.000195796 -0.000034925
12 O : 0.000008517 0.000507645 0.000010970
13 H : 0.000059279 0.000073283 -0.000001739
14 C : 0.000421329 0.000278233 -0.000021388
15 H : -0.000087431 -0.000013109 0.000005832
16 H : 0.000029831 -0.000109251 -0.000027762
17 H : 0.000012615 -0.000126625 -0.000007135
18 H : 0.000031440 -0.000118209 0.000026922
19 H : 0.000099214 0.000048640 -0.000034603
20 H : 0.000102796 0.000045579 0.000022052
21 H : -0.000122563 0.000118743 0.000011162
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 ... 0.0016748147
RMS gradient ... 0.0002110068
MAX gradient ... 0.0006076436
------------------
CARTESIAN GRADIENT
------------------
1 N : 0.000628237 0.000081470 0.000116350
2 C : 0.000158588 0.000052640 -0.000108086
3 N : 0.000186532 -0.000174114 -0.000154872
4 C : -0.000538488 0.000219787 -0.000474768
5 C : -0.000460221 0.000136123 -0.000130173
6 C : -0.000077204 0.000080358 0.000236615
7 N : 0.000417235 -0.000146806 0.000257223
8 C : -0.000150519 -0.000533794 -0.000279461
9 N : 0.000413153 0.000236485 0.000143783
10 C : -0.000451039 -0.000424067 0.000000969
11 O : -0.000298903 0.000026835 0.000050128
12 O : 0.000195581 -0.000345161 0.000174451
13 H : 0.000053718 -0.000000640 0.000059753
14 C : -0.000040889 0.000285345 -0.000083758
15 H : -0.000018294 0.000298517 -0.000010104
16 H : 0.000182832 0.000191040 0.000053206
17 H : 0.000014116 0.000093516 -0.000006869
18 H : 0.000084685 0.000077068 0.000049674
19 H : -0.000144505 -0.000118853 -0.000048933
20 H : -0.000088562 -0.000149276 0.000104934
21 H : -0.000066053 0.000113528 0.000049937
Difference to translation invariance:
: -0.0000000000 -0.0000000000 0.0000000000
Difference to rotation invariance:
: -0.0001291989 0.0000957235 -0.0000968704
Norm of the Cartesian gradient ... 0.0018338745
RMS gradient ... 0.0002310465
MAX gradient ... 0.0006282369
-------
TIMINGS
-------
Total SCF gradient time .... 10.535 sec
Densities .... 0.001 sec ( 0.0%)
One electron gradient .... 0.357 sec ( 3.4%)
RI-J Coulomb gradient .... 2.068 sec ( 19.6%)
XC gradient .... 8.080 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 .... -639.913307480 Eh
Current gradient norm .... 0.001833874 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 .... 0.994321565
Lowest eigenvalues of augmented Hessian:
-0.000014728 0.000756648 0.001553710 0.006500579 0.017163016
Length of the computed step .... 0.107024955
The final length of the internal step .... 0.107024955
Converting the step to Cartesian space:
Initial RMS(Int)= 0.0104445661
Transforming coordinates:
Iter 0: RMS(Cart)= 0.0201413934 RMS(Int)= 0.6132314246
done
Storing new coordinates .... done
The predicted energy change is .... -0.000007448
Previously predicted energy change .... -0.000007628
Actually observed energy change .... -0.000010507
Ratio of predicted to observed change .... 1.377507525
New trust radius .... 0.700000000
.--------------------.
----------------------|Geometry convergence|-------------------------
Item value Tolerance Converged
---------------------------------------------------------------------
Energy change -0.0000105071 0.0000050000 NO
RMS gradient 0.0001236595 0.0001000000 NO
MAX gradient 0.0003671686 0.0003000000 NO
RMS step 0.0104445661 0.0020000000 NO
MAX step 0.0496782112 0.0040000000 NO
-------------------------------------------------------------------------
........................................................
Max(Bonds) 0.0004 Max(Angles) 0.19
Max(Dihed) 2.85 Max(Improp) 0.00
---------------------------------------------------------------------
The optimization has not yet converged - more geometry cycles are needed
---------------------------------------------------------------------------
Redundant Internal Coordinates
(Angstroem and degrees)
Definition Value dE/dq Step New-Value
----------------------------------------------------------------------------
1. B(C 1,N 0) 1.4142 0.000037 -0.0002 1.4140
2. B(N 2,C 1) 1.4015 -0.000008 -0.0001 1.4014
3. B(C 3,N 0) 1.4265 0.000269 0.0000 1.4266
4. B(C 4,C 3) 1.4388 -0.000024 -0.0000 1.4387
5. B(C 5,C 4) 1.3935 -0.000032 0.0001 1.3936
6. B(C 5,N 2) 1.3762 -0.000006 -0.0001 1.3761
7. B(N 6,C 4) 1.3812 -0.000328 0.0000 1.3812
8. B(C 7,N 6) 1.3652 0.000075 0.0001 1.3654
9. B(N 8,C 7) 1.3337 -0.000039 -0.0001 1.3335
10. B(N 8,C 5) 1.3636 -0.000272 0.0000 1.3636
11. B(C 9,N 2) 1.4570 0.000044 0.0000 1.4570
12. B(O 10,C 1) 1.2255 -0.000285 0.0001 1.2256
13. B(O 11,C 3) 1.2304 -0.000348 0.0001 1.2304
14. B(C 13,H 12) 1.1038 -0.000009 -0.0000 1.1038
15. B(C 13,N 0) 1.4597 -0.000179 0.0001 1.4597
16. B(H 14,C 7) 1.0974 -0.000011 0.0000 1.0975
17. B(H 15,C 9) 1.1068 0.000008 0.0004 1.1072
18. B(H 16,C 9) 1.1041 -0.000050 -0.0000 1.1041
19. B(H 17,C 9) 1.1087 0.000054 -0.0004 1.1083
20. B(H 18,C 13) 1.1076 -0.000009 -0.0000 1.1076
21. B(H 19,C 13) 1.1073 0.000065 -0.0000 1.1073
22. B(H 20,N 6) 1.0213 0.000132 -0.0000 1.0213
23. A(C 1,N 0,C 13) 115.04 0.000004 0.01 115.06
24. A(C 1,N 0,C 3) 127.35 -0.000143 -0.01 127.35
25. A(C 3,N 0,C 13) 117.60 0.000139 -0.00 117.60
26. A(N 2,C 1,O 10) 121.45 -0.000151 -0.04 121.41
27. A(N 0,C 1,N 2) 116.91 0.000069 0.00 116.91
28. A(N 0,C 1,O 10) 121.65 0.000082 0.03 121.68
29. A(C 1,N 2,C 9) 118.31 0.000122 -0.04 118.28
30. A(C 5,N 2,C 9) 121.83 -0.000061 0.08 121.90
31. A(C 1,N 2,C 5) 119.86 -0.000062 0.01 119.86
32. A(N 0,C 3,C 4) 110.43 0.000099 0.01 110.43
33. A(C 4,C 3,O 11) 126.58 0.000144 0.02 126.60
34. A(N 0,C 3,O 11) 122.99 -0.000244 -0.02 122.97
35. A(C 3,C 4,N 6) 131.08 0.000107 0.01 131.10
36. A(C 3,C 4,C 5) 124.26 -0.000127 -0.01 124.25
37. A(C 5,C 4,N 6) 104.65 0.000020 -0.00 104.65
38. A(N 2,C 5,C 4) 121.19 0.000164 0.00 121.19
39. A(C 4,C 5,N 8) 111.69 0.000013 -0.00 111.68
40. A(N 2,C 5,N 8) 127.12 -0.000177 0.00 127.12
41. A(C 4,N 6,H 20) 124.82 -0.000004 0.02 124.84
42. A(C 4,N 6,C 7) 106.74 0.000038 0.00 106.74
43. A(C 7,N 6,H 20) 128.44 -0.000034 -0.02 128.42
44. A(N 6,C 7,N 8) 112.79 -0.000119 -0.00 112.79
45. A(N 8,C 7,H 14) 125.13 0.000367 0.08 125.21
46. A(N 6,C 7,H 14) 122.08 -0.000249 -0.07 122.01
47. A(C 5,N 8,C 7) 104.13 0.000047 0.01 104.14
48. A(H 16,C 9,H 17) 109.99 0.000125 0.19 110.18
49. A(H 15,C 9,H 17) 107.82 0.000054 -0.05 107.77
50. A(N 2,C 9,H 17) 110.61 -0.000110 -0.12 110.49
51. A(H 15,C 9,H 16) 110.76 0.000202 -0.13 110.63
52. A(N 2,C 9,H 16) 107.78 -0.000002 -0.06 107.71
53. A(N 2,C 9,H 15) 109.91 -0.000269 0.16 110.06
54. A(N 0,C 13,H 18) 110.36 -0.000264 -0.01 110.35
55. A(N 0,C 13,H 12) 107.19 0.000186 -0.00 107.19
56. A(H 18,C 13,H 19) 107.75 0.000176 0.01 107.76
57. A(H 12,C 13,H 19) 110.77 0.000074 -0.02 110.75
58. A(N 0,C 13,H 19) 110.18 -0.000281 -0.00 110.18
59. A(H 12,C 13,H 18) 110.59 0.000100 0.02 110.62
60. D(O 10,C 1,N 0,C 3) -179.80 -0.000011 -0.04 -179.84
61. D(N 2,C 1,N 0,C 3) 0.16 -0.000067 -0.06 0.11
62. D(O 10,C 1,N 0,C 13) -0.08 -0.000006 0.01 -0.07
63. D(N 2,C 1,N 0,C 13) 179.88 -0.000062 -0.01 179.88
64. D(C 9,N 2,C 1,N 0) -179.45 0.000035 -0.07 -179.52
65. D(C 9,N 2,C 1,O 10) 0.51 -0.000021 -0.08 0.43
66. D(C 5,N 2,C 1,O 10) 179.53 -0.000057 0.08 179.61
67. D(C 5,N 2,C 1,N 0) -0.43 -0.000001 0.09 -0.34
68. D(O 11,C 3,N 0,C 13) 0.03 -0.000093 -0.04 -0.00
69. D(O 11,C 3,N 0,C 1) 179.75 -0.000089 0.02 179.77
70. D(C 4,C 3,N 0,C 1) 0.02 0.000090 -0.05 -0.03
71. D(C 4,C 3,N 0,C 13) -179.70 0.000085 -0.11 -179.80
72. D(N 6,C 4,C 3,N 0) 179.82 -0.000125 -0.13 179.69
73. D(C 5,C 4,C 3,O 11) -179.65 0.000134 0.06 -179.59
74. D(C 5,C 4,C 3,N 0) 0.06 -0.000053 0.13 0.20
75. D(N 6,C 4,C 3,O 11) 0.11 0.000062 -0.21 -0.10
76. D(N 8,C 5,C 4,N 6) 0.09 0.000062 0.01 0.10
77. D(N 2,C 5,C 4,N 6) 179.84 0.000053 0.11 179.95
78. D(N 2,C 5,C 4,C 3) -0.34 -0.000003 -0.10 -0.44
79. D(N 8,C 5,N 2,C 9) -0.78 -0.000011 0.25 -0.53
80. D(N 8,C 5,N 2,C 1) -179.76 0.000024 0.08 -179.68
81. D(N 8,C 5,C 4,C 3) 179.91 0.000006 -0.19 179.71
82. D(C 4,C 5,N 2,C 9) 179.51 -0.000001 0.14 179.65
83. D(C 4,C 5,N 2,C 1) 0.53 0.000033 -0.03 0.50
84. D(H 20,N 6,C 4,C 5) 179.88 -0.000044 0.04 179.92
85. D(H 20,N 6,C 4,C 3) 0.08 0.000018 0.27 0.35
86. D(C 7,N 6,C 4,C 5) -0.15 -0.000121 0.02 -0.14
87. D(C 7,N 6,C 4,C 3) -179.95 -0.000058 0.24 -179.71
88. D(H 14,C 7,N 6,C 4) -179.94 0.000054 0.02 -179.91
89. D(N 8,C 7,N 6,H 20) -179.86 0.000067 -0.07 -179.93
90. D(N 8,C 7,N 6,C 4) 0.17 0.000148 -0.04 0.13
91. D(H 14,C 7,N 6,H 20) 0.03 -0.000027 -0.00 0.02
92. D(C 5,N 8,C 7,H 14) -180.00 -0.000008 -0.02 -180.02
93. D(C 5,N 8,C 7,N 6) -0.11 -0.000106 0.05 -0.07
94. D(C 7,N 8,C 5,C 4) 0.01 0.000024 -0.04 -0.03
95. D(C 7,N 8,C 5,N 2) -179.72 0.000033 -0.13 -179.86
96. D(H 17,C 9,N 2,C 1) 65.80 -0.000060 -2.71 63.09
97. D(H 16,C 9,N 2,C 5) 7.07 0.000063 -2.75 4.33
98. D(H 16,C 9,N 2,C 1) -173.93 0.000026 -2.58 -176.51
99. D(H 15,C 9,N 2,C 5) 127.86 0.000148 -2.85 125.02
100. D(H 15,C 9,N 2,C 1) -53.14 0.000112 -2.68 -55.82
101. D(H 19,C 13,N 0,C 1) -57.92 0.000095 -0.22 -58.14
102. D(H 18,C 13,N 0,C 3) -119.29 -0.000025 -0.16 -119.45
103. D(H 18,C 13,N 0,C 1) 60.96 -0.000028 -0.21 60.75
104. D(H 12,C 13,N 0,C 3) 1.21 0.000057 -0.15 1.07
105. D(H 12,C 13,N 0,C 1) -178.54 0.000054 -0.19 -178.73
----------------------------------------------------------------------------
Geometry step timings:
Preparation and reading OPT file: 0.000 s ( 0.880 %)
Internal coordinates : 0.000 s ( 1.173 %)
B/P matrices and projection : 0.001 s (32.836 %)
Hessian update/contruction : 0.000 s (10.581 %)
Making the step : 0.001 s (29.211 %)
Converting the step to Cartesian: 0.000 s ( 3.332 %)
Storing new data : 0.000 s ( 1.866 %)
Checking convergence : 0.000 s ( 1.572 %)
Final printing : 0.001 s (18.497 %)
Total time : 0.004 s
Time for energy+gradient : 27.082 s
Time for complete geometry iter : 27.114 s
*************************************************************
* GEOMETRY OPTIMIZATION CYCLE 17 *
*************************************************************
---------------------------------
CARTESIAN COORDINATES (ANGSTROEM)
---------------------------------
N 1.535011 0.659460 -0.097410
C 1.701964 -0.744055 -0.138857
N 0.538550 -1.523260 -0.081559
C 0.309147 1.382717 -0.001051
C -0.806393 0.475702 0.051870
C -0.690732 -0.912632 0.017404
N -2.163779 0.710841 0.151604
C -2.774313 -0.510298 0.168141
N -1.908687 -1.521595 0.089010
C 0.677383 -2.973307 -0.111378
O 2.811570 -1.258140 -0.220143
O 0.257707 2.611598 0.033241
H 2.495406 2.497781 -0.092593
C 2.772608 1.431246 -0.156832
H -3.864389 -0.614687 0.240565
H 1.243325 -3.282251 -1.011444
H -0.337553 -3.407822 -0.121890
H 1.236016 -3.328009 0.777720
H 3.310511 1.224392 -1.102707
H 3.439969 1.148175 0.680201
H -2.593574 1.635963 0.200463
----------------------------
CARTESIAN COORDINATES (A.U.)
----------------------------
NO LB ZA FRAG MASS X Y Z
0 N 7.0000 0 14.007 2.900751 1.246199 -0.184079
1 C 6.0000 0 12.011 3.216246 -1.406060 -0.262402
2 N 7.0000 0 14.007 1.017713 -2.878545 -0.154124
3 C 6.0000 0 12.011 0.584203 2.612956 -0.001987
4 C 6.0000 0 12.011 -1.523861 0.898946 0.098020
5 C 6.0000 0 12.011 -1.305294 -1.724624 0.032888
6 N 7.0000 0 14.007 -4.088949 1.343296 0.286490
7 C 6.0000 0 12.011 -5.242692 -0.964323 0.317741
8 N 7.0000 0 14.007 -3.606895 -2.875398 0.168204
9 C 6.0000 0 12.011 1.280068 -5.618735 -0.210473
10 O 8.0000 0 15.999 5.313097 -2.377539 -0.416011
11 O 8.0000 0 15.999 0.486995 4.935205 0.062816
12 H 1.0000 0 1.008 4.715633 4.720122 -0.174975
13 C 6.0000 0 12.011 5.239469 2.704662 -0.296370
14 H 1.0000 0 1.008 -7.302636 -1.161590 0.454602
15 H 1.0000 0 1.008 2.349545 -6.202556 -1.911352
16 H 1.0000 0 1.008 -0.637883 -6.439850 -0.230339
17 H 1.0000 0 1.008 2.335732 -6.289026 1.469677
18 H 1.0000 0 1.008 6.255959 2.313766 -2.083815
19 H 1.0000 0 1.008 6.500600 2.169736 1.285394
20 H 1.0000 0 1.008 -4.901145 3.091522 0.378819
--------------------------------
INTERNAL COORDINATES (ANGSTROEM)
--------------------------------
N 0 0 0 0.000000000000 0.00000000 0.00000000
C 1 0 0 1.414017561473 0.00000000 0.00000000
N 2 1 0 1.401419008772 116.91485134 0.00000000
C 1 2 3 1.426579440366 127.34829262 0.10713855
C 4 1 2 1.438716687836 110.43485915 359.96629760
C 3 2 1 1.376152322671 119.85417342 359.66566613
N 5 4 1 1.381207657153 131.09643581 179.69237011
C 7 5 4 1.365359801231 106.74203235 180.29295732
N 8 7 5 1.333526674894 112.78514116 0.13269117
C 3 2 1 1.456982313329 118.25673151 180.48333146
O 2 1 3 1.225608036765 121.68007315 180.05087235
O 4 1 2 1.230435302701 122.96682410 179.76545436
H 1 2 3 2.074079154330 145.60313902 178.73559533
C 13 1 2 1.103841391568 42.24906326 2.03889728
H 8 7 5 1.097454495449 122.00713318 180.08660202
H 10 3 2 1.107184165793 110.06293703 304.18202788
H 10 3 2 1.104087505431 107.71481315 183.49042797
H 10 3 2 1.108322731404 110.49480034 63.08815435
H 14 13 1 1.107613357152 110.61575301 120.35259663
H 14 13 1 1.107305608797 110.75412189 239.76912533
H 7 5 4 1.021254761454 124.83838082 0.35275423
---------------------------
INTERNAL COORDINATES (A.U.)
---------------------------
N 0 0 0 0.000000000000 0.00000000 0.00000000
C 1 0 0 2.672105939739 0.00000000 0.00000000
N 2 1 0 2.648298125451 116.91485134 0.00000000
C 1 2 3 2.695844450575 127.34829262 0.10713855
C 4 1 2 2.718780524312 110.43485915 359.96629760
C 3 2 1 2.600551008408 119.85417342 359.66566613
N 5 4 1 2.610104206094 131.09643581 179.69237011
C 7 5 4 2.580156098591 106.74203235 180.29295732
N 8 7 5 2.520000207829 112.78514116 0.13269117
C 3 2 1 2.753297554159 118.25673151 180.48333146
O 2 1 3 2.316063537019 121.68007315 180.05087235
O 4 1 2 2.325185747614 122.96682410 179.76545436
H 1 2 3 3.919441581759 145.60313902 178.73559533
C 13 1 2 2.085957925351 42.24906326 2.03889728
H 8 7 5 2.073888440839 122.00713318 180.08660202
H 10 3 2 2.092274853163 110.06293703 304.18202788
H 10 3 2 2.086423013148 107.71481315 183.49042797
H 10 3 2 2.094426430353 110.49480034 63.08815435
H 14 13 1 2.093085907290 110.61575301 120.35259663
H 14 13 1 2.092504347181 110.75412189 239.76912533
H 7 5 4 1.929891812111 124.83838082 0.35275423
------------------------------------------------------------------------------
___
/ \ - 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 ... 4620
Total number of primitive shell pairs ... 19499
Primitive shell pairs kept ... 11815
la=0 lb=0: 1350 shell pairs
la=1 lb=0: 1657 shell pairs
la=1 lb=1: 541 shell pairs
la=2 lb=0: 604 shell pairs
la=2 lb=1: 388 shell pairs
la=2 lb=2: 80 shell pairs
Checking whether 4 symmetric matrices of dimension 222 fit in memory
:Max Core in MB = 4096.00
MB in use = 9.67
MB left = 4086.33
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= 811.778825219304 Eh
Diagonalization of the overlap matrix:
Smallest eigenvalue ... 6.285e-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 ... 103817
Total number of batches ... 1632
Average number of points per batch ... 63
Average number of grid points per atom ... 4944
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: 16.0 MB
----------------------------------------D-I-I-S--------------------------------------------
Iteration Energy (Eh) Delta-E RMSDP MaxDP DIISErr Damp Time(sec)
-------------------------------------------------------------------------------------------
*** Starting incremental Fock matrix formation ***
1 -639.8873408907314797 0.00e+00 5.90e-05 3.53e-03 1.33e-02 0.700 1.6
2 -639.8874580108785040 -1.17e-04 5.65e-05 3.24e-03 1.03e-02 0.700 1.2
***Turning on AO-DIIS***
3 -639.8875478873179645 -8.99e-05 4.48e-05 2.45e-03 7.49e-03 0.700 1.2
4 -639.8876115957344837 -6.37e-05 1.11e-04 5.90e-03 5.32e-03 0.000 1.2
*** Initializing SOSCF ***
---------------------------------------S-O-S-C-F--------------------------------------
Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec)
--------------------------------------------------------------------------------------
5 -639.8877606344973401 -1.49e-04 4.44e-06 1.29e-04 8.22e-05 1.3
*** Restarting incremental Fock matrix formation ***
6 -639.8877606791742210 -4.47e-08 6.58e-06 2.30e-04 2.46e-05 1.8
7 -639.8877605169290064 1.62e-07 4.70e-06 1.73e-04 8.22e-05 1.4
8 -639.8877607102862157 -1.93e-07 1.25e-06 4.11e-05 5.74e-06 1.3
9 -639.8877607052260146 5.06e-09 8.82e-07 3.18e-05 1.40e-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 : -639.88776071157838 Eh -17412.23119 eV
Components:
Nuclear Repulsion : 811.77882521930394 Eh 22089.62485 eV
Electronic Energy : -1451.66658593088232 Eh -39501.85604 eV
One Electron Energy: -2481.68678970778501 Eh -67530.13071 eV
Two Electron Energy: 1030.02020377690269 Eh 28028.27467 eV
Virial components:
Potential Energy : -1273.72284159868900 Eh -34659.76059 eV
Kinetic Energy : 633.83508088711062 Eh 17247.52940 eV
Virial Ratio : 2.00954929761224
DFT components:
N(Alpha) : 47.000036517672 electrons
N(Beta) : 47.000036517672 electrons
N(Total) : 94.000073035345 electrons
E(X) : -81.786457278451 Eh
E(C) : -3.210792744106 Eh
E(XC) : -84.997250022558 Eh
---------------
SCF CONVERGENCE
---------------
Last Energy change ... -5.0602e-09 Tolerance : 1.0000e-08
Last MAX-Density change ... 3.1778e-05 Tolerance : 1.0000e-07
Last RMS-Density change ... 8.8187e-07 Tolerance : 5.0000e-09
Last DIIS Error ... 8.2196e-05 Tolerance : 5.0000e-07
Last Orbital Gradient ... 1.3988e-05 Tolerance : 1.0000e-05
Last Orbital Rotation ... 2.7562e-05 Tolerance : 1.0000e-05
Total SCF time: 0 days 0 hours 0 min 13 sec
Finished LeanSCF after 13.9 sec
Maximum memory used throughout the entire LEANSCF-calculation: 25.2 MB
-------------------------------------------------------------------------------
DFT DISPERSION CORRECTION
DFTD4 V3.4.0
-------------------------------------------------------------------------------
------------------------- ----------------
Dispersion correction -0.025557881
------------------------- ----------------
------------------------- --------------------
FINAL SINGLE POINT ENERGY -639.913318592555
------------------------- --------------------
------------------------------------------------------------------------------
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 ( 9.3 sec)
Dispersion correction ... done ( 0.0 sec)
-------------------
DISPERSION GRADIENT
-------------------
1 N : 0.000327639 0.000248165 -0.000017319
2 C : 0.000351867 -0.000144691 -0.000027343
3 N : 0.000138599 -0.000412698 -0.000020265
4 C : 0.000027550 0.000448309 0.000007090
5 C : -0.000411334 0.000112637 0.000028978
6 C : -0.000607150 -0.000004434 0.000039995
7 N : -0.000364444 0.000000986 0.000024244
8 C : -0.000118247 -0.000018925 0.000007439
9 N : -0.000438885 -0.000191267 0.000024595
10 C : 0.000109478 -0.000547205 -0.000017688
11 O : 0.000429649 -0.000196061 -0.000033440
12 O : 0.000008683 0.000507643 0.000010937
13 H : 0.000059269 0.000073261 -0.000001697
14 C : 0.000421377 0.000278270 -0.000020684
15 H : -0.000087448 -0.000013083 0.000005775
16 H : 0.000029380 -0.000110711 -0.000029285
17 H : 0.000012694 -0.000126622 -0.000005575
18 H : 0.000031843 -0.000116554 0.000025458
19 H : 0.000099296 0.000048527 -0.000034356
20 H : 0.000102811 0.000045730 0.000022335
21 H : -0.000122627 0.000118722 0.000010806
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 ... 0.0016745851
RMS gradient ... 0.0002109779
MAX gradient ... 0.0006071501
------------------
CARTESIAN GRADIENT
------------------
1 N : 0.000598510 0.000018944 0.000108806
2 C : -0.000012845 0.000204326 -0.000039852
3 N : 0.000083638 -0.000196673 -0.000208053
4 C : -0.000595194 0.000079489 -0.000280859
5 C : -0.000475385 0.000194181 -0.000210289
6 C : 0.000028453 0.000074554 0.000229034
7 N : 0.000428078 -0.000063069 0.000198432
8 C : -0.000149654 -0.000824811 -0.000155633
9 N : 0.000405500 0.000332672 0.000082743
10 C : -0.000392485 -0.000480888 0.000067698
11 O : -0.000173084 -0.000105213 0.000034223
12 O : 0.000259862 -0.000260579 0.000121081
13 H : 0.000054777 0.000001094 0.000063058
14 C : -0.000002218 0.000326144 -0.000104363
15 H : -0.000030014 0.000432496 -0.000005611
16 H : 0.000197575 0.000166647 0.000046975
17 H : -0.000014727 0.000160746 -0.000013540
18 H : 0.000147578 0.000099895 0.000002173
19 H : -0.000141475 -0.000120978 -0.000058456
20 H : -0.000119842 -0.000138177 0.000099327
21 H : -0.000097048 0.000099198 0.000023107
Difference to translation invariance:
: -0.0000000000 -0.0000000000 -0.0000000000
Difference to rotation invariance:
: -0.0001591660 0.0001251064 -0.0001028289
Norm of the Cartesian gradient ... 0.0019149818
RMS gradient ... 0.0002412650
MAX gradient ... 0.0008248111
-------
TIMINGS
-------
Total SCF gradient time .... 12.212 sec
Densities .... 0.001 sec ( 0.0%)
One electron gradient .... 0.431 sec ( 3.5%)
RI-J Coulomb gradient .... 2.444 sec ( 20.0%)
XC gradient .... 9.303 sec ( 76.2%)
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 .... -639.913318593 Eh
Current gradient norm .... 0.001914982 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 .... 0.993280128
Lowest eigenvalues of augmented Hessian:
-0.000015748 0.000578876 0.001412866 0.006502689 0.017162523
Length of the computed step .... 0.116517974
The final length of the internal step .... 0.116517974
Converting the step to Cartesian space:
Initial RMS(Int)= 0.0113709899
Transforming coordinates:
Iter 0: RMS(Cart)= 0.0219295183 RMS(Int)= 1.2260256358
done
Storing new coordinates .... done
The predicted energy change is .... -0.000007981
Previously predicted energy change .... -0.000007448
Actually observed energy change .... -0.000011112
Ratio of predicted to observed change .... 1.491931048
New trust radius .... 0.700000000
.--------------------.
----------------------|Geometry convergence|-------------------------
Item value Tolerance Converged
---------------------------------------------------------------------
Energy change -0.0000111125 0.0000050000 NO
RMS gradient 0.0001305579 0.0001000000 NO
MAX gradient 0.0005121867 0.0003000000 NO
RMS step 0.0113709899 0.0020000000 NO
MAX step 0.0562525674 0.0040000000 NO
-------------------------------------------------------------------------
........................................................
Max(Bonds) 0.0004 Max(Angles) 0.21
Max(Dihed) 3.22 Max(Improp) 0.00
---------------------------------------------------------------------
The optimization has not yet converged - more geometry cycles are needed
---------------------------------------------------------------------------
Redundant Internal Coordinates
(Angstroem and degrees)
Definition Value dE/dq Step New-Value
----------------------------------------------------------------------------
1. B(C 1,N 0) 1.4140 -0.000004 -0.0002 1.4138
2. B(N 2,C 1) 1.4014 -0.000061 -0.0000 1.4014
3. B(C 3,N 0) 1.4266 0.000241 -0.0003 1.4263
4. B(C 4,C 3) 1.4387 -0.000051 -0.0000 1.4387
5. B(C 5,C 4) 1.3936 0.000003 0.0000 1.3936
6. B(C 5,N 2) 1.3762 -0.000029 -0.0000 1.3761
7. B(N 6,C 4) 1.3812 -0.000320 0.0003 1.3815
8. B(C 7,N 6) 1.3654 0.000134 -0.0000 1.3653
9. B(N 8,C 7) 1.3335 -0.000087 -0.0001 1.3335
10. B(N 8,C 5) 1.3636 -0.000250 0.0002 1.3638
11. B(C 9,N 2) 1.4570 0.000045 -0.0002 1.4568
12. B(O 10,C 1) 1.2256 -0.000115 0.0002 1.2258
13. B(O 11,C 3) 1.2304 -0.000268 0.0002 1.2306
14. B(C 13,H 12) 1.1038 -0.000008 0.0000 1.1039
15. B(C 13,N 0) 1.4597 -0.000141 0.0001 1.4599
16. B(H 14,C 7) 1.0975 -0.000012 0.0000 1.0975
17. B(H 15,C 9) 1.1072 0.000019 0.0004 1.1076
18. B(H 16,C 9) 1.1041 -0.000050 0.0001 1.1042
19. B(H 17,C 9) 1.1083 0.000043 -0.0004 1.1079
20. B(H 18,C 13) 1.1076 0.000001 -0.0000 1.1076
21. B(H 19,C 13) 1.1073 0.000040 -0.0000 1.1073
22. B(H 20,N 6) 1.0213 0.000131 -0.0001 1.0212
23. A(C 1,N 0,C 13) 115.06 0.000048 0.00 115.06
24. A(C 1,N 0,C 3) 127.35 -0.000137 0.00 127.35
25. A(C 3,N 0,C 13) 117.60 0.000090 -0.01 117.58
26. A(N 2,C 1,O 10) 121.41 -0.000235 -0.01 121.40
27. A(N 0,C 1,N 2) 116.91 0.000083 0.00 116.92
28. A(N 0,C 1,O 10) 121.68 0.000152 0.00 121.68
29. A(C 1,N 2,C 9) 118.26 0.000038 -0.04 118.22
30. A(C 5,N 2,C 9) 121.88 0.000037 0.06 121.94
31. A(C 1,N 2,C 5) 119.85 -0.000075 0.01 119.87
32. A(N 0,C 3,C 4) 110.43 0.000114 -0.00 110.43
33. A(C 4,C 3,O 11) 126.60 0.000221 -0.02 126.58
34. A(N 0,C 3,O 11) 122.97 -0.000335 0.02 122.99
35. A(C 3,C 4,N 6) 131.10 0.000148 -0.02 131.08
36. A(C 3,C 4,C 5) 124.25 -0.000169 0.02 124.27
37. A(C 5,C 4,N 6) 104.65 0.000020 -0.00 104.65
38. A(N 2,C 5,C 4) 121.20 0.000185 -0.03 121.17
39. A(C 4,C 5,N 8) 111.68 -0.000008 -0.00 111.68
40. A(N 2,C 5,N 8) 127.12 -0.000176 0.03 127.15
41. A(C 4,N 6,H 20) 124.84 0.000028 0.02 124.86
42. A(C 4,N 6,C 7) 106.74 0.000037 -0.01 106.73
43. A(C 7,N 6,H 20) 128.42 -0.000065 -0.01 128.41
44. A(N 6,C 7,N 8) 112.79 -0.000130 0.02 112.80
45. A(N 8,C 7,H 14) 125.21 0.000512 -0.03 125.17
46. A(N 6,C 7,H 14) 122.01 -0.000383 0.02 122.02
47. A(C 5,N 8,C 7) 104.14 0.000081 -0.01 104.13
48. A(H 16,C 9,H 17) 110.18 0.000205 0.13 110.31
49. A(H 15,C 9,H 17) 107.77 0.000012 -0.01 107.76
50. A(N 2,C 9,H 17) 110.49 -0.000117 -0.08 110.41
51. A(H 15,C 9,H 16) 110.63 0.000229 -0.20 110.43
52. A(N 2,C 9,H 16) 107.71 -0.000099 -0.04 107.67
53. A(N 2,C 9,H 15) 110.06 -0.000230 0.21 110.28
54. A(N 0,C 13,H 18) 110.35 -0.000258 0.03 110.38
55. A(N 0,C 13,H 12) 107.19 0.000187 -0.04 107.15
56. A(H 18,C 13,H 19) 107.76 0.000192 -0.01 107.75
57. A(H 12,C 13,H 19) 110.75 0.000069 -0.04 110.71
58. A(N 0,C 13,H 19) 110.18 -0.000301 0.07 110.26
59. A(H 12,C 13,H 18) 110.62 0.000102 -0.01 110.61
60. D(O 10,C 1,N 0,C 3) -179.84 -0.000007 -0.04 -179.89
61. D(N 2,C 1,N 0,C 3) 0.11 -0.000054 -0.03 0.07
62. D(O 10,C 1,N 0,C 13) -0.07 0.000001 0.01 -0.06
63. D(N 2,C 1,N 0,C 13) 179.88 -0.000046 0.02 179.90
64. D(C 9,N 2,C 1,N 0) -179.52 0.000037 -0.21 -179.73
65. D(C 9,N 2,C 1,O 10) 0.43 -0.000010 -0.20 0.23
66. D(C 5,N 2,C 1,O 10) 179.61 -0.000047 0.17 179.78
67. D(C 5,N 2,C 1,N 0) -0.33 -0.000000 0.16 -0.18
68. D(O 11,C 3,N 0,C 13) -0.00 -0.000073 0.00 0.00
69. D(O 11,C 3,N 0,C 1) 179.77 -0.000065 0.06 179.82
70. D(C 4,C 3,N 0,C 1) -0.03 0.000063 -0.07 -0.11
71. D(C 4,C 3,N 0,C 13) -179.80 0.000055 -0.13 -179.93
72. D(N 6,C 4,C 3,N 0) 179.69 -0.000104 0.02 179.71
73. D(C 5,C 4,C 3,O 11) -179.59 0.000111 -0.08 -179.67
74. D(C 5,C 4,C 3,N 0) 0.20 -0.000023 0.06 0.26
75. D(N 6,C 4,C 3,O 11) -0.10 0.000031 -0.12 -0.22
76. D(N 8,C 5,C 4,N 6) 0.10 0.000048 -0.04 0.07
77. D(N 2,C 5,C 4,N 6) 179.95 0.000038 0.09 180.04
78. D(N 2,C 5,C 4,C 3) -0.45 -0.000024 0.06 -0.39
79. D(N 8,C 5,N 2,C 9) -0.53 -0.000013 0.37 -0.16
80. D(N 8,C 5,N 2,C 1) -179.68 0.000026 -0.02 -179.70
81. D(N 8,C 5,C 4,C 3) 179.71 -0.000014 -0.07 179.64
82. D(C 4,C 5,N 2,C 9) 179.66 -0.000002 0.21 179.87
83. D(C 4,C 5,N 2,C 1) 0.50 0.000037 -0.17 0.33
84. D(H 20,N 6,C 4,C 5) 179.92 -0.000031 0.08 180.01
85. D(H 20,N 6,C 4,C 3) 0.35 0.000038 0.12 0.47
86. D(C 7,N 6,C 4,C 5) -0.14 -0.000082 0.08 -0.05
87. D(C 7,N 6,C 4,C 3) -179.71 -0.000012 0.12 -179.59
88. D(H 14,C 7,N 6,C 4) -179.91 0.000040 -0.02 -179.93
89. D(N 8,C 7,N 6,H 20) -179.93 0.000041 -0.11 -180.04
90. D(N 8,C 7,N 6,C 4) 0.13 0.000094 -0.11 0.03
91. D(H 14,C 7,N 6,H 20) 0.02 -0.000013 -0.02 0.00
92. D(C 5,N 8,C 7,H 14) 179.98 -0.000006 -0.01 179.97
93. D(C 5,N 8,C 7,N 6) -0.07 -0.000062 0.08 0.01
94. D(C 7,N 8,C 5,C 4) -0.03 0.000007 -0.02 -0.05
95. D(C 7,N 8,C 5,N 2) -179.86 0.000017 -0.16 -180.02
96. D(H 17,C 9,N 2,C 1) 63.09 -0.000109 -2.77 60.32
97. D(H 16,C 9,N 2,C 5) 4.33 0.000050 -3.08 1.25
98. D(H 16,C 9,N 2,C 1) -176.51 0.000011 -2.69 -179.20
99. D(H 15,C 9,N 2,C 5) 125.02 0.000132 -3.22 121.79
100. D(H 15,C 9,N 2,C 1) -55.82 0.000093 -2.84 -58.66
101. D(H 19,C 13,N 0,C 1) -58.14 0.000077 -0.51 -58.65
102. D(H 18,C 13,N 0,C 3) -119.45 -0.000028 -0.41 -119.86
103. D(H 18,C 13,N 0,C 1) 60.75 -0.000035 -0.46 60.29
104. D(H 12,C 13,N 0,C 3) 1.07 0.000061 -0.43 0.64
105. D(H 12,C 13,N 0,C 1) -178.73 0.000054 -0.48 -179.21
----------------------------------------------------------------------------
Geometry step timings:
Preparation and reading OPT file: 0.000 s ( 0.848 %)
Internal coordinates : 0.000 s ( 0.976 %)
B/P matrices and projection : 0.001 s (32.160 %)
Hessian update/contruction : 0.000 s (11.045 %)
Making the step : 0.001 s (28.924 %)
Converting the step to Cartesian: 0.000 s ( 5.035 %)
Storing new data : 0.000 s ( 1.336 %)
Checking convergence : 0.000 s ( 1.567 %)
Final printing : 0.001 s (18.084 %)
Total time : 0.004 s
Time for energy+gradient : 27.674 s
Time for complete geometry iter : 27.709 s
*************************************************************
* GEOMETRY OPTIMIZATION CYCLE 18 *
*************************************************************
---------------------------------
CARTESIAN COORDINATES (ANGSTROEM)
---------------------------------
N 1.535074 0.659065 -0.093756
C 1.701884 -0.744298 -0.134600
N 0.538409 -1.523467 -0.078154
C 0.309463 1.382439 0.000544
C -0.806355 0.475607 0.050284
C -0.691192 -0.912817 0.016149
N -2.164107 0.711367 0.146991
C -2.774852 -0.509622 0.164127
N -1.909706 -1.521329 0.085943
C 0.678173 -2.973176 -0.112256
O 2.811638 -1.258659 -0.214888
O 0.257589 2.611548 0.033422
H 2.494156 2.497595 -0.097740
C 2.772812 1.430886 -0.152748
H -3.865052 -0.614070 0.234862
H 1.198450 -3.286929 -1.038298
H -0.335749 -3.408692 -0.073392
H 1.280489 -3.323639 0.749034
H 3.315760 1.217905 -1.094325
H 3.436800 1.155629 0.689518
H -2.593937 1.636478 0.193636
----------------------------
CARTESIAN COORDINATES (A.U.)
----------------------------
NO LB ZA FRAG MASS X Y Z
0 N 7.0000 0 14.007 2.900869 1.245452 -0.177173
1 C 6.0000 0 12.011 3.216096 -1.406520 -0.254357
2 N 7.0000 0 14.007 1.017446 -2.878935 -0.147689
3 C 6.0000 0 12.011 0.584800 2.612432 0.001027
4 C 6.0000 0 12.011 -1.523791 0.898767 0.095023
5 C 6.0000 0 12.011 -1.306163 -1.724975 0.030516
6 N 7.0000 0 14.007 -4.089569 1.344289 0.277772
7 C 6.0000 0 12.011 -5.243710 -0.963047 0.310155
8 N 7.0000 0 14.007 -3.608821 -2.874896 0.162408
9 C 6.0000 0 12.011 1.281562 -5.618488 -0.212133
10 O 8.0000 0 15.999 5.313225 -2.378521 -0.406080
11 O 8.0000 0 15.999 0.486772 4.935110 0.063158
12 H 1.0000 0 1.008 4.713271 4.719770 -0.184703
13 C 6.0000 0 12.011 5.239856 2.703983 -0.288652
14 H 1.0000 0 1.008 -7.303890 -1.160424 0.443826
15 H 1.0000 0 1.008 2.264743 -6.211396 -1.962100
16 H 1.0000 0 1.008 -0.634473 -6.441494 -0.138691
17 H 1.0000 0 1.008 2.419774 -6.280767 1.415470
18 H 1.0000 0 1.008 6.265878 2.301507 -2.067974
19 H 1.0000 0 1.008 6.494611 2.183823 1.303001
20 H 1.0000 0 1.008 -4.901830 3.092495 0.365920
--------------------------------
INTERNAL COORDINATES (ANGSTROEM)
--------------------------------
N 0 0 0 0.000000000000 0.00000000 0.00000000
C 1 0 0 1.413832358076 0.00000000 0.00000000
N 2 1 0 1.401415359599 116.92049648 0.00000000
C 1 2 3 1.426283566105 127.35226021 0.07357435
C 4 1 2 1.438704033527 110.42979269 359.89353733
C 3 2 1 1.376119092512 119.85864511 359.82529612
N 5 4 1 1.381457064601 131.08012556 179.70972154
C 7 5 4 1.365327579004 106.73280050 180.41469935
N 8 7 5 1.333469762418 112.80137295 0.02565291
C 3 2 1 1.456829739748 118.20828160 180.26894614
O 2 1 3 1.225791718277 121.68278585 180.04034029
O 4 1 2 1.230641873976 122.99257296 179.82489239
H 1 2 3 2.073655059743 145.63143059 179.18504063
C 13 1 2 1.103876170117 42.27608727 1.27502522
H 8 7 5 1.097474131533 122.02430597 180.06624351
H 10 3 2 1.107557349772 110.27574061 301.34220564
H 10 3 2 1.104184031264 107.67254646 180.79560593
H 10 3 2 1.107894455852 110.41056622 60.31566021
H 14 13 1 1.107573699733 110.60543841 120.36140235
H 14 13 1 1.107275709677 110.71309877 239.72935371
H 7 5 4 1.021155728562 124.85550541 0.47373912
---------------------------
INTERNAL COORDINATES (A.U.)
---------------------------
N 0 0 0 0.000000000000 0.00000000 0.00000000
C 1 0 0 2.671755956040 0.00000000 0.00000000
N 2 1 0 2.648291229514 116.92049648 0.00000000
C 1 2 3 2.695285329251 127.35226021 0.07357435
C 4 1 2 2.718756611134 110.42979269 359.89353733
C 3 2 1 2.600488212508 119.85864511 359.82529612
N 5 4 1 2.610575517868 131.08012556 179.70972154
C 7 5 4 2.580095207408 106.73280050 180.41469935
N 8 7 5 2.519892658835 112.80137295 0.02565291
C 3 2 1 2.753009231876 118.20828160 180.26894614
O 2 1 3 2.316410644773 121.68278585 180.04034029
O 4 1 2 2.325576110750 122.99257296 179.82489239
H 1 2 3 3.918640159134 145.63143059 179.18504063
C 13 1 2 2.086023647284 42.27608727 1.27502522
H 8 7 5 2.073925547660 122.02430597 180.06624351
H 10 3 2 2.092980068680 110.27574061 301.34220564
H 10 3 2 2.086605420538 107.67254646 180.79560593
H 10 3 2 2.093617106851 110.41056622 60.31566021
H 14 13 1 2.093010965628 110.60543841 120.36140235
H 14 13 1 2.092447846032 110.71309877 239.72935371
H 7 5 4 1.929704667067 124.85550541 0.47373912
------------------------------------------------------------------------------
___
/ \ - 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 ... 4618
Total number of primitive shell pairs ... 19499
Primitive shell pairs kept ... 11809
la=0 lb=0: 1350 shell pairs
la=1 lb=0: 1655 shell pairs
la=1 lb=1: 541 shell pairs
la=2 lb=0: 604 shell pairs
la=2 lb=1: 388 shell pairs
la=2 lb=2: 80 shell pairs
Checking whether 4 symmetric matrices of dimension 222 fit in memory
:Max Core in MB = 4096.00
MB in use = 9.67
MB left = 4086.33
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= 811.765730213817 Eh
Diagonalization of the overlap matrix:
Smallest eigenvalue ... 6.289e-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 ... 103808
Total number of batches ... 1633
Average number of points per batch ... 63
Average number of grid points per atom ... 4943
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: 16.0 MB
----------------------------------------D-I-I-S--------------------------------------------
Iteration Energy (Eh) Delta-E RMSDP MaxDP DIISErr Damp Time(sec)
-------------------------------------------------------------------------------------------
*** Starting incremental Fock matrix formation ***
1 -639.8872713459795705 0.00e+00 6.35e-05 3.76e-03 1.44e-02 0.700 2.2
2 -639.8874108812931354 -1.40e-04 6.10e-05 3.45e-03 1.11e-02 0.700 1.7
***Turning on AO-DIIS***
3 -639.8875179226179171 -1.07e-04 4.84e-05 2.62e-03 8.09e-03 0.700 1.7
4 -639.8875937886675729 -7.59e-05 1.20e-04 6.28e-03 5.75e-03 0.000 1.6
*** Initializing SOSCF ***
---------------------------------------S-O-S-C-F--------------------------------------
Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec)
--------------------------------------------------------------------------------------
5 -639.8877712648941269 -1.77e-04 4.99e-06 1.37e-04 8.88e-05 1.7
*** Restarting incremental Fock matrix formation ***
6 -639.8877713131576002 -4.83e-08 8.01e-06 2.72e-04 2.97e-05 2.2
7 -639.8877710566464430 2.57e-07 5.89e-06 2.06e-04 1.01e-04 1.6
8 -639.8877713540632612 -2.97e-07 1.23e-06 3.99e-05 6.08e-06 1.6
9 -639.8877713480619605 6.00e-09 8.69e-07 2.95e-05 1.65e-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 : -639.88777135231953 Eh -17412.23148 eV
Components:
Nuclear Repulsion : 811.76573021381705 Eh 22089.26852 eV
Electronic Energy : -1451.65350156613658 Eh -39501.50000 eV
One Electron Energy: -2481.65961355005584 Eh -67529.39121 eV
Two Electron Energy: 1030.00611198391925 Eh 28027.89122 eV
Virial components:
Potential Energy : -1273.72146107891376 Eh -34659.72302 eV
Kinetic Energy : 633.83368972659423 Eh 17247.49154 eV
Virial Ratio : 2.00955153019452
DFT components:
N(Alpha) : 47.000036918409 electrons
N(Beta) : 47.000036918409 electrons
N(Total) : 94.000073836818 electrons
E(X) : -81.786184953175 Eh
E(C) : -3.210774251828 Eh
E(XC) : -84.996959205003 Eh
---------------
SCF CONVERGENCE
---------------
Last Energy change ... -6.0013e-09 Tolerance : 1.0000e-08
Last MAX-Density change ... 2.9514e-05 Tolerance : 1.0000e-07
Last RMS-Density change ... 8.6881e-07 Tolerance : 5.0000e-09
Last DIIS Error ... 8.8785e-05 Tolerance : 5.0000e-07
Last Orbital Gradient ... 1.6495e-05 Tolerance : 1.0000e-05
Last Orbital Rotation ... 3.2135e-05 Tolerance : 1.0000e-05
Total SCF time: 0 days 0 hours 0 min 17 sec
Finished LeanSCF after 17.1 sec
Maximum memory used throughout the entire LEANSCF-calculation: 25.2 MB
-------------------------------------------------------------------------------
DFT DISPERSION CORRECTION
DFTD4 V3.4.0
-------------------------------------------------------------------------------
------------------------- ----------------
Dispersion correction -0.025557341
------------------------- ----------------
------------------------- --------------------
FINAL SINGLE POINT ENERGY -639.913328692953
------------------------- --------------------
------------------------------------------------------------------------------
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 ( 9.0 sec)
Dispersion correction ... done ( 0.0 sec)
-------------------
DISPERSION GRADIENT
-------------------
1 N : 0.000327639 0.000248085 -0.000016420
2 C : 0.000351847 -0.000144850 -0.000026241
3 N : 0.000138644 -0.000412635 -0.000019138
4 C : 0.000027712 0.000448283 0.000007302
5 C : -0.000411080 0.000112781 0.000028263
6 C : -0.000606056 -0.000004852 0.000039132
7 N : -0.000364850 0.000001478 0.000023391
8 C : -0.000119359 -0.000018926 0.000007095
9 N : -0.000439023 -0.000191392 0.000024461
10 C : 0.000109666 -0.000547271 -0.000018053
11 O : 0.000429596 -0.000196178 -0.000031863
12 O : 0.000008712 0.000507627 0.000010787
13 H : 0.000059240 0.000073266 -0.000001814
14 C : 0.000421365 0.000278346 -0.000020302
15 H : -0.000087456 -0.000013071 0.000005631
16 H : 0.000028878 -0.000112354 -0.000031043
17 H : 0.000012798 -0.000126636 -0.000003981
18 H : 0.000032202 -0.000114773 0.000023773
19 H : 0.000099344 0.000048242 -0.000034064
20 H : 0.000102851 0.000046038 0.000022701
21 H : -0.000122669 0.000118794 0.000010381
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 ... 0.0016742538
RMS gradient ... 0.0002109362
MAX gradient ... 0.0006060556
------------------
CARTESIAN GRADIENT
------------------
1 N : 0.000279673 -0.000074109 0.000056263
2 C : -0.000236592 0.000352150 0.000048540
3 N : -0.000130530 -0.000163532 -0.000157698
4 C : -0.000358758 -0.000178568 -0.000003079
5 C : -0.000254031 0.000172640 -0.000178523
6 C : 0.000167595 0.000032849 0.000110463
7 N : 0.000225449 0.000105489 0.000040520
8 C : -0.000062046 -0.000791284 0.000064086
9 N : 0.000174435 0.000291224 -0.000021747
10 C : -0.000085028 -0.000255187 0.000077781
11 O : 0.000088725 -0.000209033 0.000001157
12 O : 0.000185400 0.000008418 0.000035432
13 H : 0.000018929 -0.000004284 0.000020938
14 C : 0.000055577 0.000154010 -0.000055678
15 H : -0.000033088 0.000387070 0.000004682
16 H : 0.000129402 0.000059165 0.000044074
17 H : -0.000051871 0.000155561 -0.000005661
18 H : 0.000126064 0.000035797 -0.000047490
19 H : -0.000060536 -0.000038681 -0.000047006
20 H : -0.000085709 -0.000057537 0.000035763
21 H : -0.000093061 0.000017844 -0.000022817
Difference to translation invariance:
: 0.0000000000 -0.0000000000 0.0000000000
Difference to rotation invariance:
: -0.0001980502 0.0001574705 -0.0000953883
Norm of the Cartesian gradient ... 0.0013871249
RMS gradient ... 0.0001747613
MAX gradient ... 0.0007912843
-------
TIMINGS
-------
Total SCF gradient time .... 11.988 sec
Densities .... 0.001 sec ( 0.0%)
One electron gradient .... 0.442 sec ( 3.7%)
RI-J Coulomb gradient .... 2.470 sec ( 20.6%)
XC gradient .... 9.046 sec ( 75.5%)
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 .... -639.913328693 Eh
Current gradient norm .... 0.001387125 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 .... 0.999492948
Lowest eigenvalues of augmented Hessian:
-0.000005661 0.000636328 0.001363529 0.006441016 0.017191037
Length of the computed step .... 0.031857115
The final length of the internal step .... 0.031857115
Converting the step to Cartesian space:
Initial RMS(Int)= 0.0031089360
Transforming coordinates:
Iter 0: RMS(Cart)= 0.0059441807 RMS(Int)= 0.0031089853
done
Storing new coordinates .... done
The predicted energy change is .... -0.000002833
Previously predicted energy change .... -0.000007981
Actually observed energy change .... -0.000010100
Ratio of predicted to observed change .... 1.265560945
New trust radius .... 0.700000000
.--------------------.
----------------------|Geometry convergence|-------------------------
Item value Tolerance Converged
---------------------------------------------------------------------
Energy change -0.0000101004 0.0000050000 NO
RMS gradient 0.0000936254 0.0001000000 YES
MAX gradient 0.0004372236 0.0003000000 NO
RMS step 0.0031089360 0.0020000000 NO
MAX step 0.0150526721 0.0040000000 NO
-------------------------------------------------------------------------
........................................................
Max(Bonds) 0.0003 Max(Angles) 0.11
Max(Dihed) 0.86 Max(Improp) 0.00
---------------------------------------------------------------------
The optimization has not yet converged - more geometry cycles are needed
---------------------------------------------------------------------------
Redundant Internal Coordinates
(Angstroem and degrees)
Definition Value dE/dq Step New-Value
----------------------------------------------------------------------------
1. B(C 1,N 0) 1.4138 -0.000103 0.0001 1.4139
2. B(N 2,C 1) 1.4014 -0.000069 0.0001 1.4015
3. B(C 3,N 0) 1.4263 0.000102 -0.0003 1.4260
4. B(C 4,C 3) 1.4387 -0.000061 0.0001 1.4388
5. B(C 5,C 4) 1.3936 0.000048 -0.0001 1.3936
6. B(C 5,N 2) 1.3761 -0.000049 0.0000 1.3762
7. B(N 6,C 4) 1.3815 -0.000140 0.0002 1.3817
8. B(C 7,N 6) 1.3653 0.000147 -0.0002 1.3651
9. B(N 8,C 7) 1.3335 -0.000114 0.0001 1.3336
10. B(N 8,C 5) 1.3638 -0.000087 0.0002 1.3639
11. B(C 9,N 2) 1.4568 0.000014 -0.0001 1.4567
12. B(O 10,C 1) 1.2258 0.000168 -0.0000 1.2258
13. B(O 11,C 3) 1.2306 0.000002 0.0001 1.2307
14. B(C 13,H 12) 1.1039 -0.000007 0.0000 1.1039
15. B(C 13,N 0) 1.4599 -0.000031 0.0000 1.4599
16. B(H 14,C 7) 1.0975 -0.000004 0.0000 1.0975
17. B(H 15,C 9) 1.1076 0.000010 0.0001 1.1076
18. B(H 16,C 9) 1.1042 -0.000015 0.0001 1.1043
19. B(H 17,C 9) 1.1079 0.000018 -0.0001 1.1078
20. B(H 18,C 13) 1.1076 0.000014 -0.0001 1.1075
21. B(H 19,C 13) 1.1073 -0.000007 0.0000 1.1073
22. B(H 20,N 6) 1.0212 0.000054 -0.0001 1.0211
23. A(C 1,N 0,C 13) 115.06 0.000050 -0.00 115.06
24. A(C 1,N 0,C 3) 127.35 -0.000072 0.01 127.36
25. A(C 3,N 0,C 13) 117.59 0.000022 -0.01 117.58
26. A(N 2,C 1,O 10) 121.40 -0.000215 0.03 121.43
27. A(N 0,C 1,N 2) 116.92 0.000078 -0.01 116.91
28. A(N 0,C 1,O 10) 121.68 0.000136 -0.02 121.66
29. A(C 1,N 2,C 9) 118.21 -0.000091 0.02 118.22
30. A(C 5,N 2,C 9) 121.93 0.000157 -0.01 121.92
31. A(C 1,N 2,C 5) 119.86 -0.000066 0.01 119.87
32. A(N 0,C 3,C 4) 110.43 0.000079 -0.01 110.42
33. A(C 4,C 3,O 11) 126.58 0.000172 -0.03 126.54
34. A(N 0,C 3,O 11) 122.99 -0.000251 0.05 123.04
35. A(C 3,C 4,N 6) 131.08 0.000123 -0.03 131.05
36. A(C 3,C 4,C 5) 124.27 -0.000135 0.03 124.29
37. A(C 5,C 4,N 6) 104.65 0.000012 0.00 104.65
38. A(N 2,C 5,C 4) 121.17 0.000116 -0.03 121.15
39. A(C 4,C 5,N 8) 111.68 -0.000034 0.00 111.69
40. A(N 2,C 5,N 8) 127.15 -0.000082 0.02 127.17
41. A(C 4,N 6,H 20) 124.86 0.000068 -0.01 124.85
42. A(C 4,N 6,C 7) 106.73 0.000011 -0.01 106.73
43. A(C 7,N 6,H 20) 128.41 -0.000079 0.02 128.43
44. A(N 6,C 7,N 8) 112.80 -0.000072 0.02 112.82
45. A(N 8,C 7,H 14) 125.17 0.000437 -0.11 125.07
46. A(N 6,C 7,H 14) 122.02 -0.000365 0.09 122.12
47. A(C 5,N 8,C 7) 104.13 0.000083 -0.02 104.12
48. A(H 16,C 9,H 17) 110.31 0.000165 -0.03 110.27
49. A(H 15,C 9,H 17) 107.76 -0.000057 0.04 107.79
50. A(N 2,C 9,H 17) 110.41 -0.000012 -0.00 110.41
51. A(H 15,C 9,H 16) 110.43 0.000155 -0.10 110.33
52. A(N 2,C 9,H 16) 107.67 -0.000177 0.02 107.70
53. A(N 2,C 9,H 15) 110.28 -0.000071 0.07 110.35
54. A(N 0,C 13,H 18) 110.38 -0.000093 0.03 110.41
55. A(N 0,C 13,H 12) 107.15 0.000069 -0.03 107.12
56. A(H 18,C 13,H 19) 107.75 0.000105 -0.02 107.73
57. A(H 12,C 13,H 19) 110.71 0.000037 -0.03 110.68
58. A(N 0,C 13,H 19) 110.26 -0.000159 0.07 110.33
59. A(H 12,C 13,H 18) 110.61 0.000037 -0.01 110.59
60. D(O 10,C 1,N 0,C 3) -179.89 0.000001 -0.02 -179.90
61. D(N 2,C 1,N 0,C 3) 0.07 -0.000016 0.00 0.07
62. D(O 10,C 1,N 0,C 13) -0.06 0.000007 -0.01 -0.07
63. D(N 2,C 1,N 0,C 13) 179.90 -0.000009 0.01 179.91
64. D(C 9,N 2,C 1,N 0) -179.73 0.000021 -0.15 -179.89
65. D(C 9,N 2,C 1,O 10) 0.23 0.000005 -0.13 0.10
66. D(C 5,N 2,C 1,O 10) 179.79 -0.000020 0.11 179.89
67. D(C 5,N 2,C 1,N 0) -0.17 -0.000004 0.09 -0.09
68. D(O 11,C 3,N 0,C 13) 0.00 -0.000029 0.06 0.06
69. D(O 11,C 3,N 0,C 1) 179.82 -0.000022 0.07 179.89
70. D(C 4,C 3,N 0,C 1) -0.11 0.000011 -0.02 -0.12
71. D(C 4,C 3,N 0,C 13) -179.93 0.000004 -0.03 -179.96
72. D(N 6,C 4,C 3,N 0) 179.71 -0.000038 0.13 179.84
73. D(C 5,C 4,C 3,O 11) -179.67 0.000047 -0.15 -179.82
74. D(C 5,C 4,C 3,N 0) 0.26 0.000012 -0.06 0.20
75. D(N 6,C 4,C 3,O 11) -0.22 -0.000003 0.04 -0.18
76. D(N 8,C 5,C 4,N 6) 0.07 0.000009 -0.03 0.03
77. D(N 2,C 5,C 4,N 6) -179.96 0.000007 0.00 -179.96
78. D(N 2,C 5,C 4,C 3) -0.39 -0.000031 0.15 -0.24
79. D(N 8,C 5,N 2,C 9) -0.16 -0.000003 0.14 -0.02
80. D(N 8,C 5,N 2,C 1) -179.70 0.000024 -0.12 -179.82
81. D(N 8,C 5,C 4,C 3) 179.64 -0.000029 0.11 179.75
82. D(C 4,C 5,N 2,C 9) 179.87 -0.000001 0.10 179.97
83. D(C 4,C 5,N 2,C 1) 0.33 0.000026 -0.16 0.17
84. D(H 20,N 6,C 4,C 5) -179.99 0.000000 0.03 -179.96
85. D(H 20,N 6,C 4,C 3) 0.47 0.000043 -0.13 0.34
86. D(C 7,N 6,C 4,C 5) -0.05 0.000003 0.04 -0.01
87. D(C 7,N 6,C 4,C 3) -179.59 0.000046 -0.12 -179.71
88. D(H 14,C 7,N 6,C 4) -179.93 0.000005 -0.03 -179.96
89. D(N 8,C 7,N 6,H 20) 179.96 -0.000011 -0.02 179.94
90. D(N 8,C 7,N 6,C 4) 0.03 -0.000014 -0.03 -0.01
91. D(H 14,C 7,N 6,H 20) 0.00 0.000008 -0.02 -0.02
92. D(C 5,N 8,C 7,H 14) 179.97 -0.000002 0.01 179.98
93. D(C 5,N 8,C 7,N 6) 0.01 0.000019 0.01 0.03
94. D(C 7,N 8,C 5,C 4) -0.05 -0.000017 0.01 -0.04
95. D(C 7,N 8,C 5,N 2) 179.98 -0.000015 -0.03 179.95
96. D(H 17,C 9,N 2,C 1) 60.32 -0.000086 -0.52 59.80
97. D(H 16,C 9,N 2,C 5) 1.25 0.000025 -0.80 0.45
98. D(H 16,C 9,N 2,C 1) -179.20 -0.000002 -0.55 -179.75
99. D(H 15,C 9,N 2,C 5) 121.80 0.000063 -0.86 120.93
100. D(H 15,C 9,N 2,C 1) -58.66 0.000037 -0.61 -59.26
101. D(H 19,C 13,N 0,C 1) -58.65 0.000020 -0.39 -59.04
102. D(H 18,C 13,N 0,C 3) -119.86 -0.000003 -0.35 -120.21
103. D(H 18,C 13,N 0,C 1) 60.29 -0.000009 -0.36 59.93
104. D(H 12,C 13,N 0,C 3) 0.64 0.000030 -0.37 0.27
105. D(H 12,C 13,N 0,C 1) -179.21 0.000024 -0.38 -179.58
----------------------------------------------------------------------------
Geometry step timings:
Preparation and reading OPT file: 0.000 s ( 1.163 %)
Internal coordinates : 0.000 s ( 0.978 %)
B/P matrices and projection : 0.001 s (32.355 %)
Hessian update/contruction : 0.000 s (10.468 %)
Making the step : 0.001 s (28.945 %)
Converting the step to Cartesian: 0.000 s ( 3.278 %)
Storing new data : 0.000 s ( 1.216 %)
Checking convergence : 0.000 s ( 3.384 %)
Final printing : 0.001 s (18.213 %)
Total time : 0.004 s
Time for energy+gradient : 30.847 s
Time for complete geometry iter : 30.879 s
*************************************************************
* GEOMETRY OPTIMIZATION CYCLE 19 *
*************************************************************
---------------------------------
CARTESIAN COORDINATES (ANGSTROEM)
---------------------------------
N 1.535173 0.659038 -0.092397
C 1.702175 -0.744415 -0.132862
N 0.538650 -1.523620 -0.075780
C 0.309884 1.382344 0.002088
C -0.805816 0.475306 0.052107
C -0.691187 -0.913076 0.016899
N -2.163837 0.711608 0.146725
C -2.774840 -0.509070 0.162567
N -1.910122 -1.521310 0.084794
C 0.677957 -2.973160 -0.113015
O 2.812144 -1.258177 -0.213746
O 0.256981 2.611539 0.033377
H 2.493072 2.497772 -0.104349
C 2.772843 1.430970 -0.152257
H -3.864990 -0.615012 0.231995
H 1.186607 -3.287408 -1.045407
H -0.335359 -3.409137 -0.063089
H 1.289518 -3.324525 0.741195
H 3.318892 1.213232 -1.090886
H 3.435211 1.162045 0.693346
H -2.593207 1.636875 0.193046
----------------------------
CARTESIAN COORDINATES (A.U.)
----------------------------
NO LB ZA FRAG MASS X Y Z
0 N 7.0000 0 14.007 2.901056 1.245402 -0.174604
1 C 6.0000 0 12.011 3.216644 -1.406741 -0.251073
2 N 7.0000 0 14.007 1.017902 -2.879224 -0.143204
3 C 6.0000 0 12.011 0.585595 2.612251 0.003945
4 C 6.0000 0 12.011 -1.522772 0.898197 0.098467
5 C 6.0000 0 12.011 -1.306153 -1.725464 0.031935
6 N 7.0000 0 14.007 -4.089059 1.344745 0.277270
7 C 6.0000 0 12.011 -5.243688 -0.962002 0.307206
8 N 7.0000 0 14.007 -3.609607 -2.874859 0.160238
9 C 6.0000 0 12.011 1.281153 -5.618457 -0.213568
10 O 8.0000 0 15.999 5.314182 -2.377610 -0.403922
11 O 8.0000 0 15.999 0.485625 4.935094 0.063073
12 H 1.0000 0 1.008 4.711223 4.720104 -0.197190
13 C 6.0000 0 12.011 5.239914 2.704141 -0.287724
14 H 1.0000 0 1.008 -7.303773 -1.162204 0.438408
15 H 1.0000 0 1.008 2.242362 -6.212300 -1.975533
16 H 1.0000 0 1.008 -0.633737 -6.442335 -0.119220
17 H 1.0000 0 1.008 2.436836 -6.282441 1.400655
18 H 1.0000 0 1.008 6.271796 2.292676 -2.061475
19 H 1.0000 0 1.008 6.491609 2.195947 1.310234
20 H 1.0000 0 1.008 -4.900451 3.093245 0.364804
--------------------------------
INTERNAL COORDINATES (ANGSTROEM)
--------------------------------
N 0 0 0 0.000000000000 0.00000000 0.00000000
C 1 0 0 1.413933783111 0.00000000 0.00000000
N 2 1 0 1.401501632295 116.91289573 0.00000000
C 1 2 3 1.425984373118 127.36261719 0.07521702
C 4 1 2 1.438751652846 110.41704172 359.87649156
C 3 2 1 1.376172822769 119.86778797 359.91375518
N 5 4 1 1.381669634537 131.05248652 179.84067425
C 7 5 4 1.365148854838 106.72502335 180.29159948
N 8 7 5 1.333572631256 112.81911339 0.00000000
C 3 2 1 1.456694610252 118.21704892 180.10948201
O 2 1 3 1.225775248894 121.65929778 180.01882195
O 4 1 2 1.230731163620 123.03959862 179.89569727
H 1 2 3 2.073319544750 145.64400833 179.53370685
C 13 1 2 1.103917307358 42.29438730 0.67074106
H 8 7 5 1.097484216921 122.11577505 180.03511618
H 10 3 2 1.107623854117 110.35002008 300.73432339
H 10 3 2 1.104254532537 107.69589656 180.24819758
H 10 3 2 1.107763270196 110.40849533 59.79782747
H 14 13 1 1.107520685146 110.59272564 120.37004532
H 14 13 1 1.107292682183 110.68075751 239.68181454
H 7 5 4 1.021088720756 124.84712439 0.34124219
---------------------------
INTERNAL COORDINATES (A.U.)
---------------------------
N 0 0 0 0.000000000000 0.00000000 0.00000000
C 1 0 0 2.671947621580 0.00000000 0.00000000
N 2 1 0 2.648454261280 116.91289573 0.00000000
C 1 2 3 2.694719936445 127.36261719 0.07521702
C 4 1 2 2.718846598606 110.41704172 359.87649156
C 3 2 1 2.600589747979 119.86778797 359.91375518
N 5 4 1 2.610977216830 131.05248652 179.84067425
C 7 5 4 2.579757467679 106.72502335 180.29159948
N 8 7 5 2.520087052766 112.81911339 0.00000000
C 3 2 1 2.752753874136 118.21704892 180.10948201
O 2 1 3 2.316379522150 121.65929778 180.01882195
O 4 1 2 2.325744843724 123.03959862 179.89569727
H 1 2 3 3.918006127684 145.64400833 179.53370685
C 13 1 2 2.086101385402 42.29438730 0.67074106
H 8 7 5 2.073944606282 122.11577505 180.03511618
H 10 3 2 2.093105743680 110.35002008 300.73432339
H 10 3 2 2.086738648636 107.69589656 180.24819758
H 10 3 2 2.093369201887 110.40849533 59.79782747
H 14 13 1 2.092910782579 110.59272564 120.37004532
H 14 13 1 2.092479919421 110.68075751 239.68181454
H 7 5 4 1.929578040665 124.84712439 0.34124219
------------------------------------------------------------------------------
___
/ \ - 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 ... 4618
Total number of primitive shell pairs ... 19499
Primitive shell pairs kept ... 11809
la=0 lb=0: 1350 shell pairs
la=1 lb=0: 1655 shell pairs
la=1 lb=1: 541 shell pairs
la=2 lb=0: 604 shell pairs
la=2 lb=1: 388 shell pairs
la=2 lb=2: 80 shell pairs
Checking whether 4 symmetric matrices of dimension 222 fit in memory
:Max Core in MB = 4096.00
MB in use = 9.67
MB left = 4086.33
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= 811.751050051285 Eh
Diagonalization of the overlap matrix:
Smallest eigenvalue ... 6.295e-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 ... 103809
Total number of batches ... 1632
Average number of points per batch ... 63
Average number of grid points per atom ... 4943
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: 16.0 MB
----------------------------------------D-I-I-S--------------------------------------------
Iteration Energy (Eh) Delta-E RMSDP MaxDP DIISErr Damp Time(sec)
-------------------------------------------------------------------------------------------
*** Starting incremental Fock matrix formation ***
1 -639.8877338579798106 0.00e+00 2.09e-05 8.67e-04 3.40e-03 0.700 1.8
*** Initializing SOSCF ***
---------------------------------------S-O-S-C-F--------------------------------------
Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec)
--------------------------------------------------------------------------------------
2 -639.8877455375884438 -1.17e-05 6.52e-05 2.66e-03 2.63e-03 1.3
*** Restarting incremental Fock matrix formation ***
3 -639.8877753545684754 -2.98e-05 1.21e-05 3.19e-04 5.74e-05 1.7
4 -639.8877756411488917 -2.87e-07 5.09e-06 1.46e-04 4.17e-05 1.2
5 -639.8877755768262432 6.43e-08 3.68e-06 1.03e-04 8.22e-05 1.2
6 -639.8877756632600722 -8.64e-08 1.87e-06 6.17e-05 9.44e-06 1.2
7 -639.8877756523440894 1.09e-08 1.26e-06 4.90e-05 2.38e-05 1.2
8 -639.8877756668405254 -1.45e-08 6.75e-07 1.70e-05 3.33e-06 1.2
9 -639.8877756593556114 7.48e-09 4.46e-07 1.26e-05 6.75e-06 1.2
**** Energy Check signals convergence ****
*****************************************************
* SUCCESS *
* SCF CONVERGED AFTER 9 CYCLES *
*****************************************************
**** ENERGY FILE WAS UPDATED (orca.en.tmp) ****
----------------
TOTAL SCF ENERGY
----------------
Total Energy : -639.88777566824615 Eh -17412.23160 eV
Components:
Nuclear Repulsion : 811.75105005128512 Eh 22088.86905 eV
Electronic Energy : -1451.63882571953127 Eh -39501.10064 eV
One Electron Energy: -2481.62957344361575 Eh -67528.57378 eV
Two Electron Energy: 1029.99074772408449 Eh 28027.47313 eV
Virial components:
Potential Energy : -1273.72062789412939 Eh -34659.70035 eV
Kinetic Energy : 633.83285222588336 Eh 17247.46875 eV
Virial Ratio : 2.00955287095186
DFT components:
N(Alpha) : 47.000036379450 electrons
N(Beta) : 47.000036379450 electrons
N(Total) : 94.000072758900 electrons
E(X) : -81.786006002497 Eh
E(C) : -3.210758603996 Eh
E(XC) : -84.996764606493 Eh
---------------
SCF CONVERGENCE
---------------
Last Energy change ... -7.4849e-09 Tolerance : 1.0000e-08
Last MAX-Density change ... 1.2613e-05 Tolerance : 1.0000e-07
Last RMS-Density change ... 4.4638e-07 Tolerance : 5.0000e-09
Last DIIS Error ... 2.6322e-03 Tolerance : 5.0000e-07
Last Orbital Gradient ... 6.7525e-06 Tolerance : 1.0000e-05
Last Orbital Rotation ... 1.1204e-05 Tolerance : 1.0000e-05
Total SCF time: 0 days 0 hours 0 min 13 sec
Finished LeanSCF after 13.2 sec
Maximum memory used throughout the entire LEANSCF-calculation: 25.2 MB
-------------------------------------------------------------------------------
DFT DISPERSION CORRECTION
DFTD4 V3.4.0
-------------------------------------------------------------------------------
------------------------- ----------------
Dispersion correction -0.025556777
------------------------- ----------------
------------------------- --------------------
FINAL SINGLE POINT ENERGY -639.913332444770
------------------------- --------------------
------------------------------------------------------------------------------
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 ( 7.9 sec)
Dispersion correction ... done ( 0.0 sec)
-------------------
DISPERSION GRADIENT
-------------------
1 N : 0.000327614 0.000247961 -0.000016123
2 C : 0.000351967 -0.000144847 -0.000025907
3 N : 0.000138711 -0.000412576 -0.000018433
4 C : 0.000027802 0.000448268 0.000007566
5 C : -0.000411131 0.000112709 0.000028383
6 C : -0.000605776 -0.000005100 0.000038896
7 N : -0.000364993 0.000001727 0.000023326
8 C : -0.000119331 -0.000018933 0.000007103
9 N : -0.000439101 -0.000191412 0.000024304
10 C : 0.000109478 -0.000547350 -0.000018420
11 O : 0.000429743 -0.000195996 -0.000031666
12 O : 0.000008572 0.000507611 0.000010575
13 H : 0.000059219 0.000073285 -0.000001990
14 C : 0.000421310 0.000278397 -0.000020483
15 H : -0.000087450 -0.000013080 0.000005508
16 H : 0.000028760 -0.000112789 -0.000031552
17 H : 0.000012819 -0.000126626 -0.000003673
18 H : 0.000032231 -0.000114403 0.000023344
19 H : 0.000099308 0.000048004 -0.000033930
20 H : 0.000102887 0.000046269 0.000022866
21 H : -0.000122640 0.000118881 0.000010304
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 ... 0.0016742091
RMS gradient ... 0.0002109305
MAX gradient ... 0.0006057756
------------------
CARTESIAN GRADIENT
------------------
1 N : 0.000027576 -0.000093083 -0.000009066
2 C : -0.000201369 0.000289051 0.000059892
3 N : -0.000174606 -0.000107015 -0.000055487
4 C : -0.000082685 -0.000202167 0.000134678
5 C : -0.000045920 0.000091296 -0.000123622
6 C : 0.000166086 -0.000003616 0.000020733
7 N : 0.000045974 0.000147941 -0.000005115
8 C : 0.000016042 -0.000444166 0.000093905
9 N : -0.000012804 0.000131086 -0.000036310
10 C : 0.000042108 -0.000041063 0.000031787
11 O : 0.000175078 -0.000131259 -0.000019253
12 O : 0.000058834 0.000113317 -0.000026349
13 H : -0.000008132 -0.000003364 -0.000014431
14 C : 0.000060653 -0.000010266 0.000000899
15 H : -0.000022625 0.000207412 0.000007903
16 H : 0.000043536 0.000003875 0.000035060
17 H : -0.000041471 0.000060588 0.000004900
18 H : 0.000040186 -0.000007121 -0.000038177
19 H : -0.000000070 0.000023564 -0.000020745
20 H : -0.000027425 0.000005972 -0.000011978
21 H : -0.000058966 -0.000030982 -0.000029224
Difference to translation invariance:
: -0.0000000000 -0.0000000000 0.0000000000
Difference to rotation invariance:
: -0.0002143476 0.0001710665 -0.0000898621
Norm of the Cartesian gradient ... 0.0008289346
RMS gradient ... 0.0001044359
MAX gradient ... 0.0004441663
-------
TIMINGS
-------
Total SCF gradient time .... 10.357 sec
Densities .... 0.001 sec ( 0.0%)
One electron gradient .... 0.355 sec ( 3.4%)
RI-J Coulomb gradient .... 2.066 sec ( 19.9%)
XC gradient .... 7.905 sec ( 76.3%)
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 .... -639.913332445 Eh
Current gradient norm .... 0.000828935 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 .... 0.999960018
Lowest eigenvalues of augmented Hessian:
-0.000001771 0.000656874 0.001386782 0.006305701 0.015050162
Length of the computed step .... 0.008942554
The final length of the internal step .... 0.008942554
Converting the step to Cartesian space:
Initial RMS(Int)= 0.0008727039
Transforming coordinates:
Iter 0: RMS(Cart)= 0.0012796643 RMS(Int)= 0.0008726197
done
Storing new coordinates .... done
The predicted energy change is .... -0.000000886
Previously predicted energy change .... -0.000002833
Actually observed energy change .... -0.000003752
Ratio of predicted to observed change .... 1.324225088
New trust radius .... 0.700000000
.--------------------.
----------------------|Geometry convergence|-------------------------
Item value Tolerance Converged
---------------------------------------------------------------------
Energy change -0.0000037518 0.0000050000 YES
RMS gradient 0.0000511492 0.0001000000 YES
MAX gradient 0.0002177262 0.0003000000 YES
RMS step 0.0008727039 0.0020000000 YES
MAX step 0.0028249563 0.0040000000 YES
-------------------------------------------------------------------------
........................................................
Max(Bonds) 0.0002 Max(Angles) 0.09
Max(Dihed) 0.16 Max(Improp) 0.00
---------------------------------------------------------------------
***********************HURRAY********************
*** THE OPTIMIZATION HAS CONVERGED ***
*************************************************
---------------------------------------------------------------------------
Redundant Internal Coordinates
--- Optimized Parameters ---
(Angstroem and degrees)
Definition OldVal dE/dq Step FinalVal
----------------------------------------------------------------------------
1. B(C 1,N 0) 1.4139 -0.000114 0.0002 1.4141
2. B(N 2,C 1) 1.4015 0.000029 -0.0000 1.4015
3. B(C 3,N 0) 1.4260 0.000000 -0.0001 1.4259
4. B(C 4,C 3) 1.4388 -0.000039 0.0001 1.4388
5. B(C 5,C 4) 1.3936 0.000049 -0.0001 1.3935
6. B(C 5,N 2) 1.3762 -0.000054 0.0001 1.3763
7. B(N 6,C 4) 1.3817 0.000001 0.0001 1.3817
8. B(C 7,N 6) 1.3651 0.000092 -0.0002 1.3650
9. B(N 8,C 7) 1.3336 -0.000081 0.0001 1.3337
10. B(N 8,C 5) 1.3640 0.000031 0.0000 1.3640
11. B(C 9,N 2) 1.4567 -0.000009 -0.0001 1.4566
12. B(O 10,C 1) 1.2258 0.000215 -0.0001 1.2257
13. B(O 11,C 3) 1.2307 0.000110 -0.0000 1.2307
14. B(C 13,H 12) 1.1039 -0.000001 0.0000 1.1039
15. B(C 13,N 0) 1.4599 0.000031 -0.0000 1.4598
16. B(H 14,C 7) 1.0975 0.000003 -0.0000 1.0975
17. B(H 15,C 9) 1.1076 -0.000007 0.0000 1.1076
18. B(H 16,C 9) 1.1043 0.000013 0.0000 1.1043
19. B(H 17,C 9) 1.1078 -0.000007 -0.0000 1.1078
20. B(H 18,C 13) 1.1075 0.000009 -0.0000 1.1075
21. B(H 19,C 13) 1.1073 -0.000024 0.0000 1.1073
22. B(H 20,N 6) 1.0211 -0.000005 -0.0000 1.0211
23. A(C 1,N 0,C 13) 115.06 0.000030 -0.01 115.05
24. A(C 1,N 0,C 3) 127.36 -0.000011 0.01 127.37
25. A(C 3,N 0,C 13) 117.58 -0.000018 0.00 117.58
26. A(N 2,C 1,O 10) 121.43 -0.000071 0.02 121.45
27. A(N 0,C 1,N 2) 116.91 0.000038 -0.01 116.91
28. A(N 0,C 1,O 10) 121.66 0.000033 -0.01 121.64
29. A(C 1,N 2,C 9) 118.22 -0.000050 0.01 118.23
30. A(C 5,N 2,C 9) 121.91 0.000093 -0.02 121.90
31. A(C 1,N 2,C 5) 119.87 -0.000043 0.01 119.88
32. A(N 0,C 3,C 4) 110.42 0.000032 -0.01 110.41
33. A(C 4,C 3,O 11) 126.54 0.000059 -0.02 126.52
34. A(N 0,C 3,O 11) 123.04 -0.000091 0.03 123.07
35. A(C 3,C 4,N 6) 131.05 0.000057 -0.02 131.03
36. A(C 3,C 4,C 5) 124.29 -0.000055 0.02 124.31
37. A(C 5,C 4,N 6) 104.65 -0.000001 0.00 104.65
38. A(N 2,C 5,C 4) 121.15 0.000039 -0.02 121.13
39. A(C 4,C 5,N 8) 111.69 -0.000023 0.00 111.69
40. A(N 2,C 5,N 8) 127.17 -0.000017 0.01 127.18
41. A(C 4,N 6,H 20) 124.85 0.000067 -0.02 124.83
42. A(C 4,N 6,C 7) 106.73 -0.000007 -0.00 106.72
43. A(C 7,N 6,H 20) 128.43 -0.000060 0.02 128.45
44. A(N 6,C 7,N 8) 112.82 -0.000006 0.01 112.83
45. A(N 8,C 7,H 14) 125.07 0.000218 -0.09 124.98
46. A(N 6,C 7,H 14) 122.12 -0.000212 0.08 122.20
47. A(C 5,N 8,C 7) 104.12 0.000036 -0.01 104.11
48. A(H 16,C 9,H 17) 110.27 0.000053 -0.04 110.23
49. A(H 15,C 9,H 17) 107.79 -0.000048 0.03 107.82
50. A(N 2,C 9,H 17) 110.41 0.000036 0.00 110.41
51. A(H 15,C 9,H 16) 110.33 0.000054 -0.04 110.29
52. A(N 2,C 9,H 16) 107.70 -0.000095 0.03 107.72
53. A(N 2,C 9,H 15) 110.35 0.000003 0.02 110.37
54. A(N 0,C 13,H 18) 110.41 0.000028 0.01 110.42
55. A(N 0,C 13,H 12) 107.12 -0.000022 -0.01 107.11
56. A(H 18,C 13,H 19) 107.73 0.000017 -0.02 107.71
57. A(H 12,C 13,H 19) 110.68 0.000007 -0.01 110.67
58. A(N 0,C 13,H 19) 110.33 -0.000016 0.03 110.35
59. A(H 12,C 13,H 18) 110.59 -0.000014 -0.01 110.59
60. D(O 10,C 1,N 0,C 3) -179.91 0.000003 -0.02 -179.92
61. D(N 2,C 1,N 0,C 3) 0.08 0.000009 -0.02 0.06
62. D(O 10,C 1,N 0,C 13) -0.07 0.000003 -0.02 -0.09
63. D(N 2,C 1,N 0,C 13) 179.91 0.000009 -0.02 179.89
64. D(C 9,N 2,C 1,N 0) -179.89 0.000004 -0.07 -179.96
65. D(C 9,N 2,C 1,O 10) 0.09 0.000010 -0.07 0.02
66. D(C 5,N 2,C 1,O 10) 179.89 0.000004 0.04 179.93
67. D(C 5,N 2,C 1,N 0) -0.09 -0.000002 0.04 -0.05
68. D(O 11,C 3,N 0,C 13) 0.06 0.000006 0.03 0.10
69. D(O 11,C 3,N 0,C 1) 179.90 0.000006 0.03 179.93
70. D(C 4,C 3,N 0,C 1) -0.12 -0.000020 0.04 -0.08
71. D(C 4,C 3,N 0,C 13) -179.96 -0.000020 0.04 -179.91
72. D(N 6,C 4,C 3,N 0) 179.84 0.000002 0.09 179.93
73. D(C 5,C 4,C 3,O 11) -179.82 -0.000002 -0.08 -179.91
74. D(C 5,C 4,C 3,N 0) 0.20 0.000025 -0.10 0.10
75. D(N 6,C 4,C 3,O 11) -0.18 -0.000025 0.10 -0.07
76. D(N 8,C 5,C 4,N 6) 0.03 -0.000005 -0.02 0.01
77. D(N 2,C 5,C 4,N 6) -179.96 -0.000004 -0.02 -179.98
78. D(N 2,C 5,C 4,C 3) -0.24 -0.000021 0.12 -0.11
79. D(N 8,C 5,N 2,C 9) -0.02 0.000003 0.03 0.01
80. D(N 8,C 5,N 2,C 1) -179.82 0.000010 -0.08 -179.91
81. D(N 8,C 5,C 4,C 3) 179.75 -0.000022 0.12 179.88
82. D(C 4,C 5,N 2,C 9) 179.96 0.000002 0.03 179.99
83. D(C 4,C 5,N 2,C 1) 0.17 0.000008 -0.09 0.08
84. D(H 20,N 6,C 4,C 5) -179.96 0.000009 0.00 -179.96
85. D(H 20,N 6,C 4,C 3) 0.34 0.000029 -0.16 0.18
86. D(C 7,N 6,C 4,C 5) -0.01 0.000024 0.01 -0.00
87. D(C 7,N 6,C 4,C 3) -179.71 0.000043 -0.15 -179.86
88. D(H 14,C 7,N 6,C 4) -179.96 -0.000006 -0.02 -179.99
89. D(N 8,C 7,N 6,H 20) 179.94 -0.000021 0.02 179.96
90. D(N 8,C 7,N 6,C 4) -0.01 -0.000036 0.01 -0.00
91. D(H 14,C 7,N 6,H 20) -0.02 0.000009 -0.01 -0.03
92. D(C 5,N 8,C 7,H 14) 179.98 0.000000 0.01 179.99
93. D(C 5,N 8,C 7,N 6) 0.03 0.000032 -0.02 0.01
94. D(C 7,N 8,C 5,C 4) -0.04 -0.000016 0.03 -0.01
95. D(C 7,N 8,C 5,N 2) 179.95 -0.000017 0.03 179.98
96. D(H 17,C 9,N 2,C 1) 59.80 -0.000026 0.01 59.80
97. D(H 16,C 9,N 2,C 5) 0.45 0.000007 -0.14 0.31
98. D(H 16,C 9,N 2,C 1) -179.75 0.000001 -0.02 -179.78
99. D(H 15,C 9,N 2,C 5) 120.93 0.000016 -0.16 120.77
100. D(H 15,C 9,N 2,C 1) -59.27 0.000009 -0.05 -59.31
101. D(H 19,C 13,N 0,C 1) -59.04 -0.000015 -0.08 -59.12
102. D(H 18,C 13,N 0,C 3) -120.21 0.000013 -0.07 -120.29
103. D(H 18,C 13,N 0,C 1) 59.93 0.000013 -0.08 59.86
104. D(H 12,C 13,N 0,C 3) 0.27 -0.000001 -0.08 0.19
105. D(H 12,C 13,N 0,C 1) -179.58 -0.000001 -0.08 -179.66
----------------------------------------------------------------------------
Geometry step timings:
Preparation and reading OPT file: 0.000 s ( 0.822 %)
Internal coordinates : 0.000 s ( 1.007 %)
B/P matrices and projection : 0.001 s (32.733 %)
Hessian update/contruction : 0.000 s (10.867 %)
Making the step : 0.001 s (29.923 %)
Converting the step to Cartesian: 0.000 s ( 2.995 %)
Storing new data : 0.000 s ( 1.219 %)
Checking convergence : 0.000 s ( 1.776 %)
Final printing : 0.001 s (18.659 %)
Total time : 0.004 s
*******************************************************
*** FINAL ENERGY EVALUATION AT THE STATIONARY POINT ***
*** (AFTER 19 CYCLES) ***
*******************************************************
---------------------------------
CARTESIAN COORDINATES (ANGSTROEM)
---------------------------------
N 1.535186 0.659188 -0.092161
C 1.702351 -0.744459 -0.132371
N 0.538881 -1.523625 -0.074608
C 0.310004 1.382420 0.002297
C -0.805496 0.475123 0.053670
C -0.691143 -0.913181 0.017710
N -2.163623 0.711708 0.147088
C -2.774799 -0.508716 0.161813
N -1.910225 -1.521290 0.084557
C 0.677758 -2.973118 -0.113197
O 2.812366 -1.257783 -0.213613
O 0.256379 2.611584 0.032775
H 2.492861 2.497893 -0.106119
C 2.772829 1.431047 -0.152357
H -3.864860 -0.616028 0.230499
H 1.184472 -3.287175 -1.046726
H -0.335396 -3.409331 -0.062027
H 1.290105 -3.325433 0.740050
H 3.319548 1.212213 -1.090320
H 3.435069 1.163613 0.693859
H -2.592517 1.637171 0.193533
----------------------------
CARTESIAN COORDINATES (A.U.)
----------------------------
NO LB ZA FRAG MASS X Y Z
0 N 7.0000 0 14.007 2.901081 1.245684 -0.174160
1 C 6.0000 0 12.011 3.216977 -1.406823 -0.250145
2 N 7.0000 0 14.007 1.018338 -2.879235 -0.140989
3 C 6.0000 0 12.011 0.585823 2.612396 0.004340
4 C 6.0000 0 12.011 -1.522166 0.897851 0.101422
5 C 6.0000 0 12.011 -1.306071 -1.725663 0.033467
6 N 7.0000 0 14.007 -4.088654 1.344933 0.277956
7 C 6.0000 0 12.011 -5.243610 -0.961333 0.305782
8 N 7.0000 0 14.007 -3.609803 -2.874822 0.159789
9 C 6.0000 0 12.011 1.280777 -5.618379 -0.213911
10 O 8.0000 0 15.999 5.314601 -2.376866 -0.403670
11 O 8.0000 0 15.999 0.484486 4.935179 0.061936
12 H 1.0000 0 1.008 4.710824 4.720334 -0.200536
13 C 6.0000 0 12.011 5.239887 2.704286 -0.287913
14 H 1.0000 0 1.008 -7.303526 -1.164124 0.435580
15 H 1.0000 0 1.008 2.238328 -6.211860 -1.978025
16 H 1.0000 0 1.008 -0.633807 -6.442702 -0.117215
17 H 1.0000 0 1.008 2.437944 -6.284158 1.398492
18 H 1.0000 0 1.008 6.273036 2.290750 -2.060406
19 H 1.0000 0 1.008 6.491340 2.198909 1.311204
20 H 1.0000 0 1.008 -4.899147 3.093805 0.365724
--------------------------------
INTERNAL COORDINATES (ANGSTROEM)
--------------------------------
N 0 0 0 0.000000000000 0.00000000 0.00000000
C 1 0 0 1.414137410321 0.00000000 0.00000000
N 2 1 0 1.401463176791 116.90641338 0.00000000
C 1 2 3 1.425853579857 127.36724435 0.05694515
C 4 1 2 1.438807984180 110.40745273 359.92174716
C 3 2 1 1.376271854950 119.87638344 359.94948641
N 5 4 1 1.381740906074 131.03253240 179.93374769
C 7 5 4 1.364985912446 106.72278577 180.14103856
N 8 7 5 1.333703022010 112.82588150 0.00000000
C 3 2 1 1.456641480565 118.22895177 180.03486189
O 2 1 3 1.225657121525 121.64467438 180.01787332
O 4 1 2 1.230710897333 123.07052821 179.92948508
H 1 2 3 2.073203799435 145.64078812 179.59064733
C 13 1 2 1.103939301455 42.29752072 0.54023280
H 8 7 5 1.097481476816 122.19655728 180.01076781
H 10 3 2 1.107640202556 110.37042608 300.68703338
H 10 3 2 1.104256428551 107.72134145 180.22333350
H 10 3 2 1.107756788781 110.41273152 59.80406268
H 14 13 1 1.107503813509 110.58637686 120.37525342
H 14 13 1 1.107323550391 110.67472965 239.65854021
H 7 5 4 1.021072688938 124.82902346 0.17987407
---------------------------
INTERNAL COORDINATES (A.U.)
---------------------------
N 0 0 0 0.000000000000 0.00000000 0.00000000
C 1 0 0 2.672332421239 0.00000000 0.00000000
N 2 1 0 2.648381590910 116.90641338 0.00000000
C 1 2 3 2.694472773001 127.36724435 0.05694515
C 4 1 2 2.718953049399 110.40745273 359.92174716
C 3 2 1 2.600776891679 119.87638344 359.94948641
N 5 4 1 2.611111900516 131.03253240 179.93374769
C 7 5 4 2.579449551184 106.72278577 180.14103856
N 8 7 5 2.520333455581 112.82588150 0.00000000
C 3 2 1 2.752653473578 118.22895177 180.03486189
O 2 1 3 2.316156293773 121.64467438 180.01787332
O 4 1 2 2.325706545991 123.07052821 179.92948508
H 1 2 3 3.917787400737 145.64078812 179.59064733
C 13 1 2 2.086142948223 42.29752072 0.54023280
H 8 7 5 2.073939428234 122.19655728 180.01076781
H 10 3 2 2.093136637752 110.37042608 300.68703338
H 10 3 2 2.086742231583 107.72134145 180.22333350
H 10 3 2 2.093356953788 110.41273152 59.80406268
H 14 13 1 2.092878899805 110.58637686 120.37525342
H 14 13 1 2.092538251880 110.67472965 239.65854021
H 7 5 4 1.929547744919 124.82902346 0.17987407
---------------------
BASIS SET INFORMATION
---------------------
There are 4 groups of distinct atoms
Group 1 Type N : 7s4p1d contracted to 3s2p1d pattern {511/31/1}
Group 2 Type C : 7s4p1d contracted to 3s2p1d pattern {511/31/1}
Group 3 Type O : 7s4p1d contracted to 3s2p1d pattern {511/31/1}
Group 4 Type H : 4s1p contracted to 2s1p pattern {31/1}
Atom 0N basis set group => 1
Atom 1C basis set group => 2
Atom 2N basis set group => 1
Atom 3C basis set group => 2
Atom 4C basis set group => 2
Atom 5C basis set group => 2
Atom 6N basis set group => 1
Atom 7C basis set group => 2
Atom 8N basis set group => 1
Atom 9C basis set group => 2
Atom 10O basis set group => 3
Atom 11O basis set group => 3
Atom 12H basis set group => 4
Atom 13C basis set group => 2
Atom 14H basis set group => 4
Atom 15H basis set group => 4
Atom 16H basis set group => 4
Atom 17H basis set group => 4
Atom 18H basis set group => 4
Atom 19H basis set group => 4
Atom 20H basis set group => 4
---------------------------------
AUXILIARY/J BASIS SET INFORMATION
---------------------------------
There are 4 groups of distinct atoms
Group 1 Type N : 12s5p4d2f1g contracted to 6s4p3d1f1g pattern {711111/2111/211/2/1}
Group 2 Type C : 12s5p4d2f1g contracted to 6s4p3d1f1g pattern {711111/2111/211/2/1}
Group 3 Type O : 12s5p4d2f1g contracted to 6s4p3d1f1g pattern {711111/2111/211/2/1}
Group 4 Type H : 5s2p1d contracted to 3s1p1d pattern {311/2/1}
Atom 0N basis set group => 1
Atom 1C basis set group => 2
Atom 2N basis set group => 1
Atom 3C basis set group => 2
Atom 4C basis set group => 2
Atom 5C basis set group => 2
Atom 6N basis set group => 1
Atom 7C basis set group => 2
Atom 8N basis set group => 1
Atom 9C basis set group => 2
Atom 10O basis set group => 3
Atom 11O basis set group => 3
Atom 12H basis set group => 4
Atom 13C basis set group => 2
Atom 14H basis set group => 4
Atom 15H basis set group => 4
Atom 16H basis set group => 4
Atom 17H basis set group => 4
Atom 18H basis set group => 4
Atom 19H basis set group => 4
Atom 20H basis set group => 4
------------------------------------------------------------------------------
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 ... 4618
Total number of primitive shell pairs ... 19499
Primitive shell pairs kept ... 11809
la=0 lb=0: 1350 shell pairs
la=1 lb=0: 1655 shell pairs
la=1 lb=1: 541 shell pairs
la=2 lb=0: 604 shell pairs
la=2 lb=1: 388 shell pairs
la=2 lb=2: 80 shell pairs
Checking whether 4 symmetric matrices of dimension 222 fit in memory
:Max Core in MB = 4096.00
MB in use = 9.67
MB left = 4086.33
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= 811.748821570915 Eh
Diagonalization of the overlap matrix:
Smallest eigenvalue ... 6.300e-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 ... 103814
Total number of batches ... 1632
Average number of points per batch ... 63
Average number of grid points per atom ... 4944
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 .... 811.7488215709 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: 16.0 MB
-------------------------------------------------------------------------------------------
ORCA LEAN-SCF
memory conserving SCF solver
-------------------------------------------------------------------------------------------
----------------------------------------D-I-I-S--------------------------------------------
Iteration Energy (Eh) Delta-E RMSDP MaxDP DIISErr Damp Time(sec)
-------------------------------------------------------------------------------------------
*** Starting incremental Fock matrix formation ***
*** Initializing SOSCF ***
---------------------------------------S-O-S-C-F--------------------------------------
Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec)
--------------------------------------------------------------------------------------
1 -639.8877728605718858 0.00e+00 4.21e-05 1.24e-03 4.88e-05 1.6
*** Restarting incremental Fock matrix formation ***
2 -639.8877765824531707 -3.72e-06 1.39e-05 3.46e-04 4.64e-05 1.9
3 -639.8877767836622752 -2.01e-07 1.06e-05 2.54e-04 6.67e-05 1.6
4 -639.8877766144416910 1.69e-07 8.92e-06 1.88e-04 7.98e-05 1.5
5 -639.8877768714523881 -2.57e-07 2.76e-06 1.06e-04 1.76e-05 1.5
6 -639.8877768448303414 2.66e-08 1.98e-06 7.84e-05 4.53e-05 1.4
7 -639.8877768772144918 -3.24e-08 7.33e-07 2.48e-05 2.49e-06 1.4
*** Gradient check signals convergence ***
*****************************************************
* SUCCESS *
* SCF CONVERGED AFTER 7 CYCLES *
*****************************************************
**** ENERGY FILE WAS UPDATED (orca.en.tmp) ****
----------------
TOTAL SCF ENERGY
----------------
Total Energy : -639.88777687487982 Eh -17412.23163 eV
Components:
Nuclear Repulsion : 811.74882157091497 Eh 22088.80841 eV
Electronic Energy : -1451.63659844579479 Eh -39501.04004 eV
One Electron Energy: -2481.62495043618583 Eh -67528.44798 eV
Two Electron Energy: 1029.98835199039104 Eh 28027.40794 eV
Virial components:
Potential Energy : -1273.72095210386487 Eh -34659.70917 eV
Kinetic Energy : 633.83317522898506 Eh 17247.47754 eV
Virial Ratio : 2.00955235838469
DFT components:
N(Alpha) : 47.000036383253 electrons
N(Beta) : 47.000036383253 electrons
N(Total) : 94.000072766505 electrons
E(X) : -81.786055062123 Eh
E(C) : -3.210757434693 Eh
E(XC) : -84.996812496816 Eh
---------------
SCF CONVERGENCE
---------------
Last Energy change ... 3.2384e-08 Tolerance : 1.0000e-08
Last MAX-Density change ... 2.4847e-05 Tolerance : 1.0000e-07
Last RMS-Density change ... 7.3301e-07 Tolerance : 5.0000e-09
Last DIIS Error ... 6.3300e-04 Tolerance : 5.0000e-07
Last Orbital Gradient ... 2.4854e-06 Tolerance : 1.0000e-05
Last Orbital Rotation ... 9.1489e-06 Tolerance : 1.0000e-05
----------------
ORBITAL ENERGIES
----------------
NO OCC E(Eh) E(eV)
0 2.0000 -18.735587 -509.8212
1 2.0000 -18.731277 -509.7040
2 2.0000 -14.080787 -383.1577
3 2.0000 -14.060584 -382.6079
4 2.0000 -14.051603 -382.3636
5 2.0000 -14.003744 -381.0613
6 2.0000 -10.024145 -272.7709
7 2.0000 -10.005650 -272.2676
8 2.0000 -9.980083 -271.5719
9 2.0000 -9.975188 -271.4387
10 2.0000 -9.942343 -270.5449
11 2.0000 -9.938575 -270.4424
12 2.0000 -9.926535 -270.1147
13 2.0000 -0.972867 -26.4731
14 2.0000 -0.951935 -25.9035
15 2.0000 -0.937360 -25.5069
16 2.0000 -0.879640 -23.9362
17 2.0000 -0.845640 -23.0110
18 2.0000 -0.811288 -22.0763
19 2.0000 -0.713638 -19.4191
20 2.0000 -0.659498 -17.9458
21 2.0000 -0.640484 -17.4284
22 2.0000 -0.595458 -16.2032
23 2.0000 -0.588319 -16.0090
24 2.0000 -0.566392 -15.4123
25 2.0000 -0.539238 -14.6734
26 2.0000 -0.490621 -13.3505
27 2.0000 -0.464629 -12.6432
28 2.0000 -0.451394 -12.2831
29 2.0000 -0.432400 -11.7662
30 2.0000 -0.409984 -11.1562
31 2.0000 -0.409867 -11.1531
32 2.0000 -0.403339 -10.9754
33 2.0000 -0.402074 -10.9410
34 2.0000 -0.377614 -10.2754
35 2.0000 -0.370136 -10.0719
36 2.0000 -0.352942 -9.6040
37 2.0000 -0.346342 -9.4244
38 2.0000 -0.341277 -9.2866
39 2.0000 -0.341041 -9.2802
40 2.0000 -0.300814 -8.1856
41 2.0000 -0.261409 -7.1133
42 2.0000 -0.258335 -7.0296
43 2.0000 -0.240307 -6.5391
44 2.0000 -0.232104 -6.3159
45 2.0000 -0.215528 -5.8648
46 2.0000 -0.197821 -5.3830
47 0.0000 -0.066678 -1.8144
48 0.0000 -0.016236 -0.4418
49 0.0000 -0.007338 -0.1997
50 0.0000 0.019524 0.5313
51 0.0000 0.052711 1.4343
52 0.0000 0.064463 1.7541
53 0.0000 0.071572 1.9476
54 0.0000 0.083884 2.2826
55 0.0000 0.089612 2.4385
56 0.0000 0.104123 2.8333
57 0.0000 0.113838 3.0977
*Only the first 10 virtual orbitals were printed.
********************************
* MULLIKEN POPULATION ANALYSIS *
********************************
-----------------------
MULLIKEN ATOMIC CHARGES
-----------------------
0 N : -0.330279
1 C : 0.221166
2 N : -0.246181
3 C : 0.181494
4 C : -0.089387
5 C : 0.066769
6 N : -0.044832
7 C : 0.118127
8 N : -0.142778
9 C : 0.093334
10 O : -0.226621
11 O : -0.195039
12 H : 0.059120
13 C : 0.092492
14 H : 0.034976
15 H : 0.053686
16 H : 0.059000
17 H : 0.053580
18 H : 0.050030
19 H : 0.050075
20 H : 0.141267
Sum of atomic charges: 0.0000000
--------------------------------
MULLIKEN REDUCED ORBITAL CHARGES
--------------------------------
0 N s : 3.479249 s : 3.479249
pz : 1.572608 p : 3.827194
px : 1.160758
py : 1.093828
dz2 : 0.002398 d : 0.023836
dxz : 0.003916
dyz : 0.003335
dx2y2 : 0.008043
dxy : 0.006144
1 C s : 2.984475 s : 2.984475
pz : 0.925019 p : 2.669702
px : 0.870060
py : 0.874623
dz2 : 0.006919 d : 0.124657
dxz : 0.024524
dyz : 0.014818
dx2y2 : 0.041065
dxy : 0.037330
2 N s : 3.413907 s : 3.413907
pz : 1.575976 p : 3.805978
px : 1.087875
py : 1.142127
dz2 : 0.002410 d : 0.026296
dxz : 0.004421
dyz : 0.004316
dx2y2 : 0.006136
dxy : 0.009012
3 C s : 2.974336 s : 2.974336
pz : 0.906409 p : 2.735195
px : 0.943359
py : 0.885427
dz2 : 0.005853 d : 0.108975
dxz : 0.008980
dyz : 0.025036
dx2y2 : 0.021416
dxy : 0.047690
4 C s : 3.105854 s : 3.105854
pz : 1.157611 p : 2.933835
px : 0.853658
py : 0.922566
dz2 : 0.004603 d : 0.049698
dxz : 0.010393
dyz : 0.005919
dx2y2 : 0.016618
dxy : 0.012164
5 C s : 3.018252 s : 3.018252
pz : 1.022183 p : 2.838915
px : 0.833937
py : 0.982795
dz2 : 0.005258 d : 0.076064
dxz : 0.016753
dyz : 0.009703
dx2y2 : 0.023872
dxy : 0.020478
6 N s : 3.363763 s : 3.363763
pz : 1.516683 p : 3.657494
px : 1.116613
py : 1.024198
dz2 : 0.002122 d : 0.023575
dxz : 0.005723
dyz : 0.002610
dx2y2 : 0.006502
dxy : 0.006618
7 C s : 3.108531 s : 3.108531
pz : 1.011264 p : 2.705642
px : 0.870584
py : 0.823794
dz2 : 0.004548 d : 0.067700
dxz : 0.005430
dyz : 0.014405
dx2y2 : 0.025137
dxy : 0.018179
8 N s : 3.537910 s : 3.537910
pz : 1.206692 p : 3.575944
px : 0.980056
py : 1.389195
dz2 : 0.003193 d : 0.028924
dxz : 0.004102
dyz : 0.005484
dx2y2 : 0.005724
dxy : 0.010421
9 C s : 3.004680 s : 3.004680
pz : 1.050420 p : 2.867041
px : 1.031591
py : 0.785030
dz2 : 0.006129 d : 0.034945
dxz : 0.004732
dyz : 0.008346
dx2y2 : 0.010633
dxy : 0.005105
10 O s : 3.751432 s : 3.751432
pz : 1.446789 p : 4.457927
px : 1.368595
py : 1.642543
dz2 : 0.001978 d : 0.017262
dxz : 0.004465
dyz : 0.000988
dx2y2 : 0.004727
dxy : 0.005104
11 O s : 3.721274 s : 3.721274
pz : 1.431493 p : 4.456960
px : 1.716324
py : 1.309143
dz2 : 0.001912 d : 0.016805
dxz : 0.000040
dyz : 0.005192
dx2y2 : 0.005835
dxy : 0.003826
12 H s : 0.917050 s : 0.917050
pz : 0.005111 p : 0.023831
px : 0.005131
py : 0.013588
13 C s : 3.003554 s : 3.003554
pz : 1.045303 p : 2.869380
px : 0.842772
py : 0.981305
dz2 : 0.006065 d : 0.034574
dxz : 0.010264
dyz : 0.002452
dx2y2 : 0.006674
dxy : 0.009119
14 H s : 0.943214 s : 0.943214
pz : 0.005242 p : 0.021810
px : 0.014708
py : 0.001860
15 H s : 0.924003 s : 0.924003
pz : 0.011444 p : 0.022311
px : 0.007360
py : 0.003507
16 H s : 0.917944 s : 0.917944
pz : 0.005230 p : 0.023057
px : 0.013540
py : 0.004286
17 H s : 0.924113 s : 0.924113
pz : 0.010401 p : 0.022307
px : 0.008190
py : 0.003716
18 H s : 0.927603 s : 0.927603
pz : 0.011437 p : 0.022368
px : 0.005861
py : 0.005069
19 H s : 0.927550 s : 0.927550
pz : 0.010259 p : 0.022375
px : 0.006898
py : 0.005218
20 H s : 0.815643 s : 0.815643
pz : 0.010815 p : 0.043089
px : 0.009444
py : 0.022830
*******************************
* LOEWDIN POPULATION ANALYSIS *
*******************************
----------------------
LOEWDIN ATOMIC CHARGES
----------------------
0 N : -0.031757
1 C : 0.068099
2 N : -0.001314
3 C : 0.036454
4 C : -0.101310
5 C : 0.007095
6 N : 0.105166
7 C : 0.033693
8 N : -0.124784
9 C : 0.026546
10 O : -0.195572
11 O : -0.195092
12 H : 0.035130
13 C : 0.019309
14 H : 0.029254
15 H : 0.037285
16 H : 0.039207
17 H : 0.037218
18 H : 0.035134
19 H : 0.035137
20 H : 0.105102
-------------------------------
LOEWDIN REDUCED ORBITAL CHARGES
-------------------------------
0 N s : 3.106643 s : 3.106643
pz : 1.513823 p : 3.865191
px : 1.182406
py : 1.168962
dz2 : 0.005679 d : 0.059923
dxz : 0.006571
dyz : 0.006406
dx2y2 : 0.021949
dxy : 0.019317
1 C s : 2.811820 s : 2.811820
pz : 0.923330 p : 2.833829
px : 0.977441
py : 0.933058
dz2 : 0.015777 d : 0.286252
dxz : 0.047675
dyz : 0.029721
dx2y2 : 0.100394
dxy : 0.092685
2 N s : 3.069844 s : 3.069844
pz : 1.521500 p : 3.865745
px : 1.168821
py : 1.175424
dz2 : 0.005196 d : 0.065725
dxz : 0.008672
dyz : 0.007288
dx2y2 : 0.019256
dxy : 0.025313
3 C s : 2.831733 s : 2.831733
pz : 0.900164 p : 2.872754
px : 0.964002
py : 1.008588
dz2 : 0.014482 d : 0.259059
dxz : 0.018405
dyz : 0.048866
dx2y2 : 0.056551
dxy : 0.120756
4 C s : 2.844133 s : 2.844133
pz : 1.132558 p : 3.125835
px : 0.946703
py : 1.046574
dz2 : 0.011309 d : 0.131342
dxz : 0.021297
dyz : 0.012396
dx2y2 : 0.052222
dxy : 0.034117
5 C s : 2.821422 s : 2.821422
pz : 1.009058 p : 2.989152
px : 0.950166
py : 1.029928
dz2 : 0.011949 d : 0.182331
dxz : 0.032494
dyz : 0.020626
dx2y2 : 0.063479
dxy : 0.053783
6 N s : 3.043728 s : 3.043728
pz : 1.458292 p : 3.789916
px : 1.174146
py : 1.157478
dz2 : 0.004164 d : 0.061190
dxz : 0.011486
dyz : 0.004700
dx2y2 : 0.020761
dxy : 0.020078
7 C s : 2.861368 s : 2.861368
pz : 1.003234 p : 2.949262
px : 1.016013
py : 0.930015
dz2 : 0.010101 d : 0.155677
dxz : 0.007926
dyz : 0.029864
dx2y2 : 0.058714
dxy : 0.049072
8 N s : 3.249110 s : 3.249110
pz : 1.206621 p : 3.815686
px : 1.120451
py : 1.488614
dz2 : 0.006585 d : 0.059988
dxz : 0.008969
dyz : 0.006373
dx2y2 : 0.012158
dxy : 0.025903
9 C s : 2.842616 s : 2.842616
pz : 1.090938 p : 3.041029
px : 1.089154
py : 0.860937
dz2 : 0.015877 d : 0.089809
dxz : 0.013543
dyz : 0.020478
dx2y2 : 0.027305
dxy : 0.012606
10 O s : 3.556248 s : 3.556248
pz : 1.449151 p : 4.609012
px : 1.483610
py : 1.676251
dz2 : 0.004305 d : 0.030312
dxz : 0.006073
dyz : 0.001323
dx2y2 : 0.008665
dxy : 0.009946
11 O s : 3.556746 s : 3.556746
pz : 1.436426 p : 4.608733
px : 1.737196
py : 1.435110
dz2 : 0.004193 d : 0.029614
dxz : 0.000047
dyz : 0.006831
dx2y2 : 0.012591
dxy : 0.005952
12 H s : 0.893416 s : 0.893416
pz : 0.012697 p : 0.071454
px : 0.015648
py : 0.043109
13 C s : 2.843834 s : 2.843834
pz : 1.088206 p : 3.047531
px : 0.922456
py : 1.036868
dz2 : 0.015892 d : 0.089326
dxz : 0.028345
dyz : 0.004851
dx2y2 : 0.017300
dxy : 0.022936
14 H s : 0.901901 s : 0.901901
pz : 0.015744 p : 0.068845
px : 0.044977
py : 0.008124
15 H s : 0.898008 s : 0.898008
pz : 0.033915 p : 0.064706
px : 0.019276
py : 0.011515
16 H s : 0.893103 s : 0.893103
pz : 0.012740 p : 0.067690
px : 0.041062
py : 0.013888
17 H s : 0.898120 s : 0.898120
pz : 0.030233 p : 0.064662
px : 0.022247
py : 0.012182
18 H s : 0.900015 s : 0.900015
pz : 0.033791 p : 0.064851
px : 0.017527
py : 0.013533
19 H s : 0.899938 s : 0.899938
pz : 0.029691 p : 0.064925
px : 0.021093
py : 0.014141
20 H s : 0.775693 s : 0.775693
pz : 0.032119 p : 0.119206
px : 0.025317
py : 0.061769
*****************************
* 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 7.3303 7.0000 -0.3303 3.1995 3.1995 0.0000
1 C 5.7788 6.0000 0.2212 4.2599 4.2599 0.0000
2 N 7.2462 7.0000 -0.2462 3.3135 3.3135 -0.0000
3 C 5.8185 6.0000 0.1815 4.1968 4.1968 -0.0000
4 C 6.0894 6.0000 -0.0894 3.7839 3.7839 0.0000
5 C 5.9332 6.0000 0.0668 4.0476 4.0476 -0.0000
6 N 7.0448 7.0000 -0.0448 3.5008 3.5008 0.0000
7 C 5.8819 6.0000 0.1181 3.9664 3.9664 0.0000
8 N 7.1428 7.0000 -0.1428 3.1456 3.1456 0.0000
9 C 5.9067 6.0000 0.0933 3.9131 3.9131 -0.0000
10 O 8.2266 8.0000 -0.2266 2.2983 2.2983 -0.0000
11 O 8.1950 8.0000 -0.1950 2.3724 2.3724 0.0000
12 H 0.9409 1.0000 0.0591 1.0332 1.0332 -0.0000
13 C 5.9075 6.0000 0.0925 3.9106 3.9106 -0.0000
14 H 0.9650 1.0000 0.0350 0.9957 0.9957 0.0000
15 H 0.9463 1.0000 0.0537 0.9962 0.9962 0.0000
16 H 0.9410 1.0000 0.0590 1.0234 1.0234 0.0000
17 H 0.9464 1.0000 0.0536 0.9959 0.9959 0.0000
18 H 0.9500 1.0000 0.0500 0.9975 0.9975 0.0000
19 H 0.9499 1.0000 0.0501 0.9978 0.9978 0.0000
20 H 0.8587 1.0000 0.1413 0.9995 0.9995 -0.0000
Mayer bond orders larger than 0.100000
B( 0-N , 1-C ) : 1.0462 B( 0-N , 3-C ) : 0.9985 B( 0-N , 13-C ) : 0.9632
B( 1-C , 2-N ) : 1.0625 B( 1-C , 10-O ) : 2.0168 B( 2-N , 5-C ) : 1.1188
B( 2-N , 9-C ) : 0.9625 B( 3-C , 4-C ) : 1.0329 B( 3-C , 11-O ) : 2.1004
B( 4-C , 5-C ) : 1.3208 B( 4-C , 6-N ) : 1.1977 B( 5-C , 8-N ) : 1.4215
B( 6-N , 7-C ) : 1.2640 B( 6-N , 20-H ) : 0.9152 B( 7-C , 8-N ) : 1.5345
B( 7-C , 14-H ) : 0.9692 B( 9-C , 15-H ) : 0.9652 B( 9-C , 16-H ) : 0.9515
B( 9-C , 17-H ) : 0.9654 B( 12-H , 13-C ) : 0.9408 B( 13-C , 18-H ) : 0.9665
B( 13-C , 19-H ) : 0.9662
-------
TIMINGS
-------
Total SCF time: 0 days 0 hours 0 min 12 sec
Total time .... 12.369 sec
Sum of individual times .... 10.955 sec ( 88.6%)
SCF preparation .... 0.069 sec ( 0.6%)
Fock matrix formation .... 10.760 sec ( 87.0%)
Startup .... 0.002 sec ( 0.0% of F)
Split-RI-J .... 4.513 sec ( 41.9% of F)
XC integration .... 7.468 sec ( 69.4% of F)
XC Preparation .... 0.000 sec ( 0.0% of XC)
Basis function eval. .... 2.856 sec ( 38.2% of XC)
Density eval. .... 1.845 sec ( 24.7% of XC)
XC-Functional eval. .... 0.436 sec ( 5.8% of XC)
XC-Potential eval. .... 2.044 sec ( 27.4% of XC)
Diagonalization .... 0.000 sec ( 0.0%)
Density matrix formation .... 0.007 sec ( 0.1%)
Total Energy calculation .... 0.002 sec ( 0.0%)
Population analysis .... 0.044 sec ( 0.4%)
Orbital Transformation .... 0.010 sec ( 0.1%)
Orbital Orthonormalization .... 0.000 sec ( 0.0%)
DIIS solution .... 0.010 sec ( 0.1%)
SOSCF solution .... 0.055 sec ( 0.4%)
Finished LeanSCF after 12.4 sec
Maximum memory used throughout the entire LEANSCF-calculation: 25.3 MB
-------------------------------------------------------------------------------
DFT DISPERSION CORRECTION
DFTD4 V3.4.0
-------------------------------------------------------------------------------
The PBE functional is recognized
Active option DFTDOPT ... 5
------------------------- ----------------
Dispersion correction -0.025556624
------------------------- ----------------
------------------------- --------------------
FINAL SINGLE POINT ENERGY -639.913333498444
------------------------- --------------------
*** 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 ... 0.423386 -0.295569 -0.046007
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 : -639.8877768748798189 Eh
Basis : AO
X Y Z
Electronic contribution: -4.293029799 2.683619732 0.323170714
Nuclear contribution : 2.965784910 -2.679143802 -0.237933822
-----------------------------------------
Total Dipole Moment : -1.327244889 0.004475930 0.085236892
-----------------------------------------
Magnitude (a.u.) : 1.329986601
Magnitude (Debye) : 3.380557281
--------------------
Rotational spectrum
--------------------
Rotational constants in cm-1: 0.039132 0.029323 0.016871
Rotational constants in MHz : 1173.134245 879.083607 505.767877
Dipole components along the rotational axes:
x,y,z [a.u.] : 1.315641 0.194816 -0.000025
x,y,z [Debye]: 3.344094 0.495183 -0.000063
Dipole moment calculation done in 0.0 sec
Maximum memory used throughout the entire PROP-calculation: 14.7 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 ... 622.895 sec (= 10.382 min)
Startup calculation ... 27.759 sec (= 0.463 min) 4.5 %
SCF iterations ... 367.063 sec (= 6.118 min) 58.9 %
Property calculations ... 0.095 sec (= 0.002 min) 0.0 %
SCF Gradient evaluation ... 227.475 sec (= 3.791 min) 36.5 %
Geometry relaxation ... 0.503 sec (= 0.008 min) 0.1 %
****ORCA TERMINATED NORMALLY****
TOTAL RUN TIME: 0 days 0 hours 10 minutes 26 seconds 562 msec
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