***************** * O R C A * ***************** #, ### #### ##### ###### ########, ,,################,,,,, ,,#################################,, ,,##########################################,, ,#########################################, ''#####, ,#############################################,, '####, ,##################################################,,,,####, ,###########'''' ''''############################### ,#####'' ,,,,##########,,,, '''####''' '#### ,##' ,,,,###########################,,, '## ' ,,###'''' '''############,,, ,,##'' '''############,,,, ,,,,,,###'' ,#'' '''#######################''' ' ''''####'''' ,#######, #######, ,#######, ## ,#' '#, ## ## ,#' '#, #''# ,####, ,#, ## ## ## ,#' ## #' '# #' ,# # ## ## ####### ## ,######, #####, # '#, ,#' ## ## '#, ,#' ,# #, #, # # '#######' ## ## '#######' #' '# '####' # # ######################################################### # -***- # # Department of theory and spectroscopy # # # # Frank Neese # # # # Directorship, Architecture, Infrastructure # # SHARK, DRIVERS # # Core code/Algorithms in most modules # # # # Max Planck Institute fuer Kohlenforschung # # Kaiser Wilhelm Platz 1 # # D-45470 Muelheim/Ruhr # # Germany # # # # All rights reserved # # -***- # ######################################################### Program Version 6.1.1 - 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 -- ------------------------------------------------------------------------------ ------------------------------------------------------------------------------ ___ / \ - 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 ... 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 - / \ | | | _ _ __ _____ __ __ | | | | | | | / \ | _ \ | | / | \ \/ | | | | / \ | | | | | | / / / \ \ | |__| | / /\ \ | |_| | | |/ / | | | | __ | / /__\ \ | / | \ | | | | | | | | __ | | \ | |\ \ \ / | | | | | | | | | |\ \ | | \ \ \___/ |_| |_| |__| |__| |_| \__\ |__| \__/ - 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 - / \ | | | _ _ __ _____ __ __ | | | | | | | / \ | _ \ | | / | \ \/ | | | | / \ | | | | | | / / / \ \ | |__| | / /\ \ | |_| | | |/ / | | | | __ | / /__\ \ | / | \ | | | | | | | | __ | | \ | |\ \ \ / | | | | | | | | | |\ \ | | \ \ \___/ |_| |_| |__| |__| |_| \__\ |__| \__/ - 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 ------------------------------------------------------------------------------ ___ / \ - 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= 811.702266918731 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 - / \ | | | _ _ __ _____ __ __ | | | | | | | / \ | _ \ | | / | \ \/ | | | | / \ | | | | | | / / / \ \ | |__| | / /\ \ | |_| | | |/ / | | | | __ | / /__\ \ | / | \ | | | | | | | | __ | | \ | |\ \ \ / | | | | | | | | | |\ \ | | \ \ \___/ |_| |_| |__| |__| |_| \__\ |__| \__/ - 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 - / \ | | | _ _ __ _____ __ __ | | | | | | | / \ | _ \ | | / | \ \/ | | | | / \ | | | | | | / / / \ \ | |__| | / /\ \ | |_| | | |/ / | | | | __ | / /__\ \ | / | \ | | | | | | | | __ | | \ | |\ \ \ / | | | | | | | | | |\ \ | | \ \ \___/ |_| |_| |__| |__| |_| \__\ |__| \__/ - 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