***************** * 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 11:36:25 2026 * Host name: kseng-Akoya-P5320-E-MD8875-2431 * Process ID: 26997 * Working dir.: /home/kseng/Masterthesis/nmr-project/Kaffeegleiche/theobromine *********************************** *************************************** 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 12,N 6) 1.3889 0.561867 15. B(H 13,C 12) 1.0781 0.376229 16. B(H 14,C 7) 1.0944 0.354323 17. B(H 15,C 9) 1.0986 0.348919 18. B(H 16,C 9) 1.0979 0.349765 19. B(H 17,C 9) 1.0993 0.347999 20. B(H 18,C 12) 1.1757 0.262846 21. B(H 19,C 12) 1.1312 0.309504 22. B(H 20,N 0) 1.0300 0.402056 23. A(C 1,N 0,C 3) 121.8642 0.385312 24. A(C 3,N 0,H 20) 119.0679 0.337197 25. A(C 1,N 0,H 20) 119.0679 0.336425 26. A(N 0,C 1,N 2) 120.0932 0.385109 27. A(N 0,C 1,O 10) 120.0642 0.444312 28. A(N 2,C 1,O 10) 119.6768 0.445176 29. A(C 1,N 2,C 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 7,N 6,C 12) 123.2854 0.413829 42. A(C 4,N 6,C 12) 128.5435 0.407581 43. A(C 4,N 6,C 7) 108.1341 0.407790 44. A(N 6,C 7,N 8) 109.4483 0.422048 45. A(N 8,C 7,H 14) 124.0932 0.350487 46. A(N 6,C 7,H 14) 126.4579 0.344201 47. A(C 5,N 8,C 7) 107.4023 0.421139 48. A(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 6,C 12,H 18) 110.9315 0.327365 55. A(N 6,C 12,H 13) 117.0721 0.347520 56. A(H 18,C 12,H 19) 100.7287 0.270626 57. A(H 13,C 12,H 19) 107.7018 0.285983 58. A(N 6,C 12,H 19) 113.9779 0.336346 59. A(H 13,C 12,H 18) 104.8249 0.278831 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,H 20) 14.4119 0.016390 63. D(N 2,C 1,N 0,H 20) -160.8930 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,H 20) -8.4515 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,H 20) 170.6694 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(C 12,N 6,C 4,C 5) 178.1918 0.021195 85. D(C 12,N 6,C 4,C 3) -1.7246 0.021195 86. D(C 7,N 6,C 4,C 5) 0.3747 0.021195 87. D(C 7,N 6,C 4,C 3) -179.5417 0.021195 88. D(H 14,C 7,N 6,C 4) 179.9648 0.025377 89. D(N 8,C 7,N 6,C 12) -178.2760 0.025377 90. D(N 8,C 7,N 6,C 4) -0.3184 0.025377 91. D(H 14,C 7,N 6,C 12) 2.0071 0.025377 92. D(C 5,N 8,C 7,H 14) 179.8515 0.028935 93. D(C 5,N 8,C 7,N 6) 0.1265 0.028935 94. D(C 7,N 8,C 5,C 4) 0.1157 0.022443 95. D(C 7,N 8,C 5,N 2) -176.7490 0.022443 96. D(H 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 12,N 6,C 4) -69.2627 0.027401 102. D(H 18,C 12,N 6,C 7) -138.8985 0.027401 103. D(H 18,C 12,N 6,C 4) 43.5833 0.027401 104. D(H 13,C 12,N 6,C 7) -18.6900 0.027401 105. D(H 13,C 12,N 6,C 4) 163.7918 0.027401 ----------------------------------------------------------------- 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 C -2.828696 1.909651 0.509904 H -3.897300 1.934400 0.369500 H -3.927100 -0.678700 0.376200 H 1.482300 -3.404600 -0.786500 H -0.270800 -3.520400 -0.486800 H 0.856700 -3.299000 0.878800 H -2.412300 2.747800 -0.201700 H -2.604200 2.362100 1.522100 H 2.413454 1.275435 -0.426803 ---------------------------- CARTESIAN COORDINATES (A.U.) ---------------------------- NO LB ZA FRAG MASS X Y Z 0 N 7.0000 0 14.007 2.987279 1.327911 -0.430669 1 C 6.0000 0 12.011 3.224251 -1.393484 -0.401756 2 N 7.0000 0 14.007 1.009114 -2.961390 -0.661971 3 C 6.0000 0 12.011 0.610571 2.570028 0.051778 4 C 6.0000 0 12.011 -1.535025 0.860392 0.154391 5 C 6.0000 0 12.011 -1.316572 -1.761603 -0.125100 6 N 7.0000 0 14.007 -4.135855 1.320919 0.525911 7 C 6.0000 0 12.011 -5.387987 -0.983602 0.478479 8 N 7.0000 0 14.007 -3.691958 -2.870116 0.080502 9 C 6.0000 0 12.011 1.241172 -5.720957 -0.316529 10 O 8.0000 0 15.999 5.316933 -2.373118 -0.319931 11 O 8.0000 0 15.999 0.538383 4.864911 0.300655 12 C 6.0000 0 12.011 -5.345460 3.608717 0.963580 13 H 1.0000 0 1.008 -7.364830 3.655486 0.698254 14 H 1.0000 0 1.008 -7.421144 -1.282557 0.710915 15 H 1.0000 0 1.008 2.801141 -6.433762 -1.486270 16 H 1.0000 0 1.008 -0.511738 -6.652592 -0.919919 17 H 1.0000 0 1.008 1.618928 -6.234207 1.660691 18 H 1.0000 0 1.008 -4.558586 5.192589 -0.381158 19 H 1.0000 0 1.008 -4.921225 4.463722 2.876352 20 H 1.0000 0 1.008 4.560766 2.410223 -0.806542 -------------------------------- INTERNAL COORDINATES (ANGSTROEM) -------------------------------- N 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 1.445630402281 0.00000000 0.00000000 N 2 1 0 1.442711412584 120.09319559 0.00000000 C 1 2 3 1.441884416311 121.86418049 19.10701699 C 4 1 2 1.452777938984 113.85604766 350.66936348 C 5 4 1 1.400140714357 123.27386094 1.52279710 N 5 4 1 1.411468363089 131.28083079 181.42635102 C 7 5 4 1.388109873173 108.13414035 180.45832195 N 8 7 5 1.358845649807 109.44825229 359.68163997 C 3 2 1 1.476811352204 119.29410346 187.43429542 O 2 1 3 1.223498348998 120.06417376 175.30490446 O 4 1 2 1.222117625272 119.95556043 171.54853194 C 7 5 4 1.388898205060 128.54346801 358.27540773 H 13 7 5 1.078073002339 117.07208995 163.79178067 H 8 7 5 1.094402599595 126.45793862 179.96476547 H 10 3 2 1.098585950211 109.40538202 309.37676050 H 10 3 2 1.097926796285 109.74031442 190.47741752 H 10 3 2 1.099304443728 112.16255185 69.63441972 H 13 7 5 1.175695553539 110.93145180 43.58330574 H 13 7 5 1.131215543681 113.97791739 290.73731060 H 1 2 3 1.029999971397 119.06790976 199.10701699 --------------------------- INTERNAL COORDINATES (A.U.) --------------------------- N 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 2.731845551182 0.00000000 0.00000000 N 2 1 0 2.726329460066 120.09319559 0.00000000 C 1 2 3 2.724766663596 121.86418049 19.10701699 C 4 1 2 2.745352438083 113.85604766 350.66936348 C 5 4 1 2.645882499088 123.27386094 1.52279710 N 5 4 1 2.667288652932 131.28083079 181.42635102 C 7 5 4 2.623147504089 108.13414035 180.45832195 N 8 7 5 2.567846136406 109.44825229 359.68163997 C 3 2 1 2.790769007132 119.29410346 187.43429542 O 2 1 3 2.312076804910 120.06417376 175.30490446 O 4 1 2 2.309467615202 119.95556043 171.54853194 C 7 5 4 2.624637235457 128.54346801 358.27540773 H 13 7 5 2.037262726795 117.07208995 163.79178067 H 8 7 5 2.068121193486 126.45793862 179.96476547 H 10 3 2 2.076026580472 109.40538202 309.37676050 H 10 3 2 2.074780960072 109.74031442 190.47741752 H 10 3 2 2.077384336448 112.16255185 69.63441972 H 13 7 5 2.221742613058 110.93145180 43.58330574 H 13 7 5 2.137687575992 113.97791739 290.73731060 H 1 2 3 1.946417863886 119.06790976 199.10701699 --------------------- BASIS SET INFORMATION --------------------- There are 4 groups of distinct atoms Group 1 Type N : 7s4p1d contracted to 3s2p1d pattern {511/31/1} Group 2 Type C : 7s4p1d contracted to 3s2p1d pattern {511/31/1} Group 3 Type O : 7s4p1d contracted to 3s2p1d pattern {511/31/1} Group 4 Type H : 4s1p contracted to 2s1p pattern {31/1} Atom 0N basis set group => 1 Atom 1C basis set group => 2 Atom 2N basis set group => 1 Atom 3C basis set group => 2 Atom 4C basis set group => 2 Atom 5C basis set group => 2 Atom 6N basis set group => 1 Atom 7C basis set group => 2 Atom 8N basis set group => 1 Atom 9C basis set group => 2 Atom 10O basis set group => 3 Atom 11O basis set group => 3 Atom 12C basis set group => 2 Atom 13H basis set group => 4 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 12C basis set group => 2 Atom 13H basis set group => 4 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 ... 4578 Total number of primitive shell pairs ... 19499 Primitive shell pairs kept ... 11697 la=0 lb=0: 1340 shell pairs la=1 lb=0: 1650 shell pairs la=1 lb=1: 530 shell pairs la=2 lb=0: 599 shell pairs la=2 lb=1: 382 shell pairs la=2 lb=2: 77 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= 798.044800934698 Eh Diagonalization of the overlap matrix: Smallest eigenvalue ... 7.741e-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 ... 103937 Total number of batches ... 1635 Average number of points per batch ... 63 Average number of grid points per atom ... 4949 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: 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 .... 798.0448009347 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 = 93.997494145 EX = -80.594228219 EC = -3.178120569 EX+EC = -83.772348788 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 ( 0.8 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 -639.5356609997281794 0.00e+00 5.25e-03 1.76e-01 2.63e-01 0.700 1.6 2 -639.7058494290783983 -1.70e-01 2.64e-03 8.02e-02 7.10e-02 0.700 1.5 ***Turning on AO-DIIS*** 3 -639.7466066940753535 -4.08e-02 7.94e-04 1.52e-02 3.32e-02 0.700 1.4 4 -639.7805171485188112 -3.39e-02 1.36e-03 3.11e-02 3.44e-02 0.000 1.4 5 -639.8614162968299297 -8.09e-02 4.08e-04 8.87e-03 9.00e-03 0.000 1.4 6 -639.8624085484152602 -9.92e-04 1.55e-04 4.68e-03 4.32e-03 0.000 1.4 *** Initializing SOSCF *** ---------------------------------------S-O-S-C-F-------------------------------------- Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec) -------------------------------------------------------------------------------------- 7 -639.8625305016328184 -1.22e-04 6.25e-05 1.61e-03 1.71e-03 1.5 *** Restarting incremental Fock matrix formation *** 8 -639.8625479987601921 -1.75e-05 5.42e-05 1.35e-03 2.38e-04 1.8 9 -639.8625462372276615 1.76e-06 2.71e-05 9.63e-04 4.09e-04 1.4 10 -639.8625500086407101 -3.77e-06 2.83e-05 6.74e-04 1.95e-04 1.6 11 -639.8625489020694204 1.11e-06 1.59e-05 5.15e-04 1.73e-04 1.6 12 -639.8625508206462200 -1.92e-06 1.37e-05 3.94e-04 4.07e-05 1.7 13 -639.8625506180733282 2.03e-07 8.41e-06 2.89e-04 6.40e-05 1.6 14 -639.8625509275109380 -3.09e-07 6.45e-06 1.75e-04 2.90e-05 1.6 15 -639.8625508656082275 6.19e-08 4.04e-06 8.89e-05 3.05e-05 1.5 16 -639.8625509617838816 -9.62e-08 1.51e-06 4.95e-05 8.03e-06 1.5 17 -639.8625509546870944 7.10e-09 1.04e-06 3.57e-05 1.86e-05 1.3 **** Energy Check signals convergence **** ***************************************************** * SUCCESS * * SCF CONVERGED AFTER 17 CYCLES * ***************************************************** **** ENERGY FILE WAS UPDATED (orca.en.tmp) **** ---------------- TOTAL SCF ENERGY ---------------- Total Energy : -639.86255095973866 Eh -17411.54520 eV Components: Nuclear Repulsion : 798.04480093469761 Eh 21715.90305 eV Electronic Energy : -1437.90735189443626 Eh -39127.44825 eV One Electron Energy: -2454.21997817842157 Eh -66782.72077 eV Two Electron Energy: 1016.31262628398531 Eh 27655.27253 eV Virial components: Potential Energy : -1273.25533363268369 Eh -34647.03905 eV Kinetic Energy : 633.39278267294503 Eh 17235.49385 eV Virial Ratio : 2.01021446480569 DFT components: N(Alpha) : 47.000017805681 electrons N(Beta) : 47.000017805681 electrons N(Total) : 94.000035611361 electrons E(X) : -81.671720105083 Eh E(C) : -3.197778840292 Eh E(XC) : -84.869498945375 Eh --------------- SCF CONVERGENCE --------------- Last Energy change ... -7.0968e-09 Tolerance : 1.0000e-08 Last MAX-Density change ... 3.5684e-05 Tolerance : 1.0000e-07 Last RMS-Density change ... 1.0432e-06 Tolerance : 5.0000e-09 Last DIIS Error ... 1.7077e-03 Tolerance : 5.0000e-07 Last Orbital Gradient ... 1.8595e-05 Tolerance : 1.0000e-05 Last Orbital Rotation ... 4.5033e-05 Tolerance : 1.0000e-05 ---------------- ORBITAL ENERGIES ---------------- NO OCC E(Eh) E(eV) 0 2.0000 -18.736878 -509.8564 1 2.0000 -18.735987 -509.8321 2 2.0000 -14.085777 -383.2935 3 2.0000 -14.063690 -382.6925 4 2.0000 -14.049552 -382.3078 5 2.0000 -13.998860 -380.9283 6 2.0000 -10.034056 -273.0406 7 2.0000 -10.011516 -272.4272 8 2.0000 -9.977994 -271.5150 9 2.0000 -9.977230 -271.4942 10 2.0000 -9.956136 -270.9202 11 2.0000 -9.947488 -270.6849 12 2.0000 -9.938779 -270.4479 13 2.0000 -0.965712 -26.2784 14 2.0000 -0.947540 -25.7839 15 2.0000 -0.938565 -25.5397 16 2.0000 -0.871702 -23.7202 17 2.0000 -0.827682 -22.5224 18 2.0000 -0.812529 -22.1100 19 2.0000 -0.711460 -19.3598 20 2.0000 -0.657988 -17.9048 21 2.0000 -0.644570 -17.5396 22 2.0000 -0.602379 -16.3916 23 2.0000 -0.578321 -15.7369 24 2.0000 -0.537108 -14.6155 25 2.0000 -0.520468 -14.1627 26 2.0000 -0.508752 -13.8438 27 2.0000 -0.462051 -12.5730 28 2.0000 -0.453498 -12.3403 29 2.0000 -0.445704 -12.1282 30 2.0000 -0.421199 -11.4614 31 2.0000 -0.419659 -11.4195 32 2.0000 -0.407918 -11.1000 33 2.0000 -0.383860 -10.4454 34 2.0000 -0.377926 -10.2839 35 2.0000 -0.370935 -10.0937 36 2.0000 -0.367712 -10.0060 37 2.0000 -0.354303 -9.6411 38 2.0000 -0.348716 -9.4890 39 2.0000 -0.345537 -9.4025 40 2.0000 -0.282815 -7.6958 41 2.0000 -0.251644 -6.8476 42 2.0000 -0.246725 -6.7137 43 2.0000 -0.243994 -6.6394 44 2.0000 -0.236520 -6.4360 45 2.0000 -0.214527 -5.8376 46 2.0000 -0.199159 -5.4194 47 0.0000 -0.073074 -1.9884 48 0.0000 -0.026630 -0.7246 49 0.0000 -0.013512 -0.3677 50 0.0000 0.035184 0.9574 51 0.0000 0.037095 1.0094 52 0.0000 0.049128 1.3368 53 0.0000 0.057049 1.5524 54 0.0000 0.066294 1.8040 55 0.0000 0.073220 1.9924 56 0.0000 0.091454 2.4886 57 0.0000 0.100083 2.7234 *Only the first 10 virtual orbitals were printed. ******************************** * MULLIKEN POPULATION ANALYSIS * ******************************** ----------------------- MULLIKEN ATOMIC CHARGES ----------------------- 0 N : -0.177896 1 C : 0.198957 2 N : -0.280314 3 C : 0.138332 4 C : -0.029139 5 C : 0.093086 6 N : -0.190468 7 C : 0.134773 8 N : -0.190060 9 C : 0.100799 10 O : -0.202619 11 O : -0.177035 12 C : 0.041091 13 H : 0.043752 14 H : 0.046444 15 H : 0.055412 16 H : 0.058184 17 H : 0.047763 18 H : 0.072800 19 H : 0.060775 20 H : 0.155365 Sum of atomic charges: 0.0000000 -------------------------------- MULLIKEN REDUCED ORBITAL CHARGES -------------------------------- 0 N s : 3.419119 s : 3.419119 pz : 1.592909 p : 3.743783 px : 1.106960 py : 1.043913 dz2 : 0.001977 d : 0.014995 dxz : 0.001640 dyz : 0.002329 dx2y2 : 0.004579 dxy : 0.004471 1 C s : 3.014037 s : 3.014037 pz : 0.912958 p : 2.668017 px : 0.886424 py : 0.868635 dz2 : 0.006708 d : 0.118989 dxz : 0.022620 dyz : 0.014272 dx2y2 : 0.040135 dxy : 0.035253 2 N s : 3.461205 s : 3.461205 pz : 1.580748 p : 3.794387 px : 1.086380 py : 1.127258 dz2 : 0.002545 d : 0.024721 dxz : 0.004133 dyz : 0.004366 dx2y2 : 0.005326 dxy : 0.008351 3 C s : 2.995888 s : 2.995888 pz : 0.896380 p : 2.756856 px : 0.968341 py : 0.892135 dz2 : 0.006663 d : 0.108925 dxz : 0.009717 dyz : 0.024147 dx2y2 : 0.022341 dxy : 0.046057 4 C s : 3.092122 s : 3.092122 pz : 1.161322 p : 2.890808 px : 0.839864 py : 0.889622 dz2 : 0.004671 d : 0.046210 dxz : 0.009059 dyz : 0.005748 dx2y2 : 0.015268 dxy : 0.011463 5 C s : 3.043174 s : 3.043174 pz : 1.008899 p : 2.793477 px : 0.822378 py : 0.962200 dz2 : 0.005742 d : 0.070263 dxz : 0.014625 dyz : 0.009333 dx2y2 : 0.021750 dxy : 0.018813 6 N s : 3.417181 s : 3.417181 pz : 1.486539 p : 3.741859 px : 1.140525 py : 1.114795 dz2 : 0.002663 d : 0.031427 dxz : 0.006008 dyz : 0.005596 dx2y2 : 0.008847 dxy : 0.008314 7 C s : 3.114789 s : 3.114789 pz : 1.023252 p : 2.688860 px : 0.865254 py : 0.800354 dz2 : 0.004644 d : 0.061578 dxz : 0.005086 dyz : 0.012566 dx2y2 : 0.021788 dxy : 0.017494 8 N s : 3.564292 s : 3.564292 pz : 1.199517 p : 3.599538 px : 0.971462 py : 1.428559 dz2 : 0.003179 d : 0.026230 dxz : 0.003758 dyz : 0.004926 dx2y2 : 0.005031 dxy : 0.009336 9 C s : 3.001385 s : 3.001385 pz : 1.041261 p : 2.863693 px : 1.041311 py : 0.781120 dz2 : 0.007091 d : 0.034124 dxz : 0.003888 dyz : 0.008162 dx2y2 : 0.009759 dxy : 0.005225 10 O s : 3.746657 s : 3.746657 pz : 1.423816 p : 4.438671 px : 1.375933 py : 1.638923 dz2 : 0.001956 d : 0.017291 dxz : 0.004488 dyz : 0.001001 dx2y2 : 0.004763 dxy : 0.005084 11 O s : 3.716070 s : 3.716070 pz : 1.410177 p : 4.443834 px : 1.716998 py : 1.316659 dz2 : 0.001993 d : 0.017131 dxz : 0.000080 dyz : 0.005364 dx2y2 : 0.005849 dxy : 0.003846 12 C s : 3.007881 s : 3.007881 pz : 1.062220 p : 2.913116 px : 0.978416 py : 0.872480 dz2 : 0.006740 d : 0.037912 dxz : 0.002653 dyz : 0.011013 dx2y2 : 0.009454 dxy : 0.008053 13 H s : 0.932059 s : 0.932059 pz : 0.006301 p : 0.024189 px : 0.014182 py : 0.003706 14 H s : 0.931172 s : 0.931172 pz : 0.005509 p : 0.022385 px : 0.014591 py : 0.002284 15 H s : 0.921691 s : 0.921691 pz : 0.008038 p : 0.022898 px : 0.010996 py : 0.003863 16 H s : 0.918630 s : 0.918630 pz : 0.006159 p : 0.023186 px : 0.012305 py : 0.004722 17 H s : 0.929353 s : 0.929353 pz : 0.013277 p : 0.022884 px : 0.006104 py : 0.003503 18 H s : 0.906710 s : 0.906710 pz : 0.007532 p : 0.020490 px : 0.005533 py : 0.007425 19 H s : 0.917479 s : 0.917479 pz : 0.011996 p : 0.021746 px : 0.004895 py : 0.004855 20 H s : 0.803639 s : 0.803639 pz : 0.011288 p : 0.040997 px : 0.018457 py : 0.011252 ******************************* * LOEWDIN POPULATION ANALYSIS * ******************************* ---------------------- LOEWDIN ATOMIC CHARGES ---------------------- 0 N : -0.017379 1 C : 0.083268 2 N : -0.030664 3 C : 0.038498 4 C : -0.094197 5 C : 0.019562 6 N : 0.071721 7 C : 0.039388 8 N : -0.144774 9 C : 0.031596 10 O : -0.186385 11 O : -0.184054 12 C : -0.008887 13 H : 0.031906 14 H : 0.034150 15 H : 0.039046 16 H : 0.040826 17 H : 0.031800 18 H : 0.055356 19 H : 0.041573 20 H : 0.107649 ------------------------------- LOEWDIN REDUCED ORBITAL CHARGES ------------------------------- 0 N s : 3.105683 s : 3.105683 pz : 1.540342 p : 3.868559 px : 1.179754 py : 1.148464 dz2 : 0.004812 d : 0.043137 dxz : 0.003364 dyz : 0.004737 dx2y2 : 0.014898 dxy : 0.015325 1 C s : 2.837352 s : 2.837352 pz : 0.907578 p : 2.811929 px : 0.976426 py : 0.927925 dz2 : 0.014944 d : 0.267452 dxz : 0.043437 dyz : 0.027825 dx2y2 : 0.095355 dxy : 0.085890 2 N s : 3.110600 s : 3.110600 pz : 1.539031 p : 3.860797 px : 1.157855 py : 1.163911 dz2 : 0.005071 d : 0.059267 dxz : 0.007974 dyz : 0.007322 dx2y2 : 0.016043 dxy : 0.022857 3 C s : 2.843295 s : 2.843295 pz : 0.890769 p : 2.863897 px : 0.962660 py : 1.010468 dz2 : 0.015640 d : 0.254310 dxz : 0.019962 dyz : 0.047170 dx2y2 : 0.057110 dxy : 0.114429 4 C s : 2.852167 s : 2.852167 pz : 1.140582 p : 3.119733 px : 0.934743 py : 1.044409 dz2 : 0.011216 d : 0.122297 dxz : 0.018685 dyz : 0.012045 dx2y2 : 0.047790 dxy : 0.032561 5 C s : 2.840978 s : 2.840978 pz : 1.002431 p : 2.972862 px : 0.945444 py : 1.024987 dz2 : 0.012524 d : 0.166598 dxz : 0.028387 dyz : 0.020072 dx2y2 : 0.057438 dxy : 0.048178 6 N s : 3.058858 s : 3.058858 pz : 1.432615 p : 3.793975 px : 1.176814 py : 1.184546 dz2 : 0.005173 d : 0.075446 dxz : 0.011984 dyz : 0.010196 dx2y2 : 0.024535 dxy : 0.023559 7 C s : 2.875918 s : 2.875918 pz : 1.018709 p : 2.943296 px : 1.012878 py : 0.911709 dz2 : 0.009951 d : 0.141398 dxz : 0.008136 dyz : 0.025949 dx2y2 : 0.049800 dxy : 0.047562 8 N s : 3.264718 s : 3.264718 pz : 1.205047 p : 3.825589 px : 1.111416 py : 1.509126 dz2 : 0.006221 d : 0.054466 dxz : 0.008134 dyz : 0.006071 dx2y2 : 0.010743 dxy : 0.023297 9 C s : 2.840920 s : 2.840920 pz : 1.089188 p : 3.040123 px : 1.095562 py : 0.855374 dz2 : 0.019059 d : 0.087361 dxz : 0.010777 dyz : 0.019460 dx2y2 : 0.024956 dxy : 0.013110 10 O s : 3.557780 s : 3.557780 pz : 1.426276 p : 4.598257 px : 1.491947 py : 1.680034 dz2 : 0.004333 d : 0.030348 dxz : 0.005948 dyz : 0.001332 dx2y2 : 0.008772 dxy : 0.009963 11 O s : 3.552638 s : 3.552638 pz : 1.416392 p : 4.601247 px : 1.741128 py : 1.443727 dz2 : 0.004239 d : 0.030170 dxz : 0.000112 dyz : 0.007259 dx2y2 : 0.012616 dxy : 0.005943 12 C s : 2.834980 s : 2.834980 pz : 1.089353 p : 3.074290 px : 1.049664 py : 0.935273 dz2 : 0.018125 d : 0.099618 dxz : 0.005680 dyz : 0.029378 dx2y2 : 0.025669 dxy : 0.020765 13 H s : 0.897675 s : 0.897675 pz : 0.016021 p : 0.070419 px : 0.043270 py : 0.011128 14 H s : 0.895184 s : 0.895184 pz : 0.016478 p : 0.070665 px : 0.045347 py : 0.008841 15 H s : 0.894324 s : 0.894324 pz : 0.022369 p : 0.066629 px : 0.031461 py : 0.012799 16 H s : 0.891969 s : 0.891969 pz : 0.015572 p : 0.067205 px : 0.036135 py : 0.015497 17 H s : 0.902318 s : 0.902318 pz : 0.040294 p : 0.065882 px : 0.014106 py : 0.011482 18 H s : 0.888541 s : 0.888541 pz : 0.020267 p : 0.056103 px : 0.012955 py : 0.022882 19 H s : 0.896611 s : 0.896611 pz : 0.035530 p : 0.061816 px : 0.011534 py : 0.014752 20 H s : 0.773645 s : 0.773645 pz : 0.034918 p : 0.118706 px : 0.052548 py : 0.031240 ***************************** * 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 7.1779 7.0000 -0.1779 3.1514 3.1514 -0.0000 1 C 5.8010 6.0000 0.1990 4.2908 4.2908 -0.0000 2 N 7.2803 7.0000 -0.2803 3.2409 3.2409 -0.0000 3 C 5.8617 6.0000 0.1383 4.2778 4.2778 0.0000 4 C 6.0291 6.0000 -0.0291 3.6611 3.6611 0.0000 5 C 5.9069 6.0000 0.0931 4.0212 4.0212 0.0000 6 N 7.1905 7.0000 -0.1905 3.5387 3.5387 0.0000 7 C 5.8652 6.0000 0.1348 3.9267 3.9267 0.0000 8 N 7.1901 7.0000 -0.1901 3.1153 3.1153 -0.0000 9 C 5.8992 6.0000 0.1008 3.9164 3.9164 -0.0000 10 O 8.2026 8.0000 -0.2026 2.3215 2.3215 -0.0000 11 O 8.1770 8.0000 -0.1770 2.3759 2.3759 0.0000 12 C 5.9589 6.0000 0.0411 3.9247 3.9247 -0.0000 13 H 0.9562 1.0000 0.0438 0.9914 0.9914 -0.0000 14 H 0.9536 1.0000 0.0464 0.9988 0.9988 0.0000 15 H 0.9446 1.0000 0.0554 1.0065 1.0065 0.0000 16 H 0.9418 1.0000 0.0582 1.0130 1.0130 0.0000 17 H 0.9522 1.0000 0.0478 0.9922 0.9922 -0.0000 18 H 0.9272 1.0000 0.0728 1.0020 1.0020 -0.0000 19 H 0.9392 1.0000 0.0608 0.9862 0.9862 0.0000 20 H 0.8446 1.0000 0.1554 1.0123 1.0123 0.0000 Mayer bond orders larger than 0.100000 B( 0-N , 1-C ) : 1.0600 B( 0-N , 3-C ) : 1.0406 B( 0-N , 20-H ) : 0.8917 B( 1-C , 2-N ) : 1.0218 B( 1-C , 10-O ) : 2.0803 B( 2-N , 5-C ) : 1.0870 B( 2-N , 9-C ) : 0.9565 B( 3-C , 4-C ) : 1.0014 B( 3-C , 11-O ) : 2.1359 B( 4-C , 5-C ) : 1.3295 B( 4-C , 6-N ) : 1.1343 B( 5-C , 8-N ) : 1.4096 B( 6-N , 7-C ) : 1.2266 B( 6-N , 12-C ) : 1.0179 B( 7-C , 8-N ) : 1.5155 B( 7-C , 14-H ) : 0.9676 B( 9-C , 15-H ) : 0.9640 B( 9-C , 16-H ) : 0.9587 B( 9-C , 17-H ) : 0.9707 B( 12-C , 13-H ) : 0.9613 B( 12-C , 18-H ) : 0.9475 B( 12-C , 19-H ) : 0.9539 ------- TIMINGS ------- Total SCF time: 0 days 0 hours 0 min 27 sec Total time .... 27.082 sec Sum of individual times .... 25.792 sec ( 95.2%) SCF preparation .... 0.062 sec ( 0.2%) Fock matrix formation .... 25.501 sec ( 94.2%) Startup .... 0.062 sec ( 0.2% of F) Split-RI-J .... 9.888 sec ( 38.8% of F) XC integration .... 16.709 sec ( 65.5% of F) XC Preparation .... 0.000 sec ( 0.0% of XC) Basis function eval. .... 6.277 sec ( 37.6% of XC) Density eval. .... 4.055 sec ( 24.3% of XC) XC-Functional eval. .... 0.940 sec ( 5.6% of XC) XC-Potential eval. .... 4.818 sec ( 28.8% of XC) Diagonalization .... 0.000 sec ( 0.0%) Density matrix formation .... 0.022 sec ( 0.1%) Total Energy calculation .... 0.005 sec ( 0.0%) Population analysis .... 0.009 sec ( 0.0%) Orbital Transformation .... 0.017 sec ( 0.1%) Orbital Orthonormalization .... 0.000 sec ( 0.0%) DIIS solution .... 0.086 sec ( 0.3%) SOSCF solution .... 0.091 sec ( 0.3%) Finished LeanSCF after 27.1 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 -0.025162978 ------------------------- ---------------- ------------------------- -------------------- FINAL SINGLE POINT ENERGY -639.887713937242 ------------------------- -------------------- ------------------------------------------------------------------------------ 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 ( 9.6 sec) Dispersion correction ... done ( 0.0 sec) ------------------- DISPERSION GRADIENT ------------------- 1 N : 0.000353875 0.000237509 -0.000038190 2 C : 0.000421642 -0.000065194 -0.000038818 3 N : 0.000212561 -0.000348236 -0.000102683 4 C : 0.000266651 0.000409440 -0.000008760 5 C : -0.000144552 0.000128225 0.000010336 6 C : -0.000174851 -0.000193399 -0.000019235 7 N : -0.000376218 0.000051242 0.000046154 8 C : -0.000434017 -0.000106779 0.000040194 9 N : -0.000410635 -0.000286044 -0.000002843 10 C : 0.000122194 -0.000532269 -0.000013553 11 O : 0.000441160 -0.000089850 -0.000015506 12 O : 0.000233454 0.000470783 0.000008883 13 C : -0.000376603 0.000393446 0.000079011 14 H : -0.000081149 0.000072942 0.000010519 15 H : -0.000103801 -0.000056172 0.000007572 16 H : 0.000029787 -0.000094377 -0.000017671 17 H : 0.000015956 -0.000125984 -0.000018597 18 H : 0.000034654 -0.000124932 0.000035880 19 H : -0.000093993 0.000074661 0.000016167 20 H : -0.000088582 0.000084393 0.000051534 21 H : 0.000152469 0.000100594 -0.000030396 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 ... 0.0016444107 RMS gradient ... 0.0002071763 MAX gradient ... 0.0005322688 ------------------ CARTESIAN GRADIENT ------------------ 1 N : 0.047226331 0.037159074 -0.003509549 2 C : -0.017922306 0.002578215 0.012616015 3 N : 0.013850625 -0.025827396 -0.020806151 4 C : -0.014231905 -0.006369816 0.005518797 5 C : 0.005856113 0.008028500 -0.001541214 6 C : 0.025088371 0.006548898 0.003525162 7 N : -0.001290094 0.038884438 0.004257704 8 C : -0.064831758 0.010186372 0.009206910 9 N : -0.004777257 -0.001339344 0.001161205 10 C : -0.003857953 -0.010696134 0.007037647 11 O : 0.002453282 -0.001102388 0.000202312 12 O : 0.003075180 -0.012510547 -0.000522122 13 C : -0.027065438 -0.088035716 0.001724108 14 H : 0.018368786 0.011798934 0.002814282 15 H : 0.001511636 -0.005082580 -0.000636189 16 H : -0.004590750 -0.001239600 0.001794432 17 H : 0.006250530 -0.003093947 0.001149768 18 H : -0.001502078 -0.000368329 -0.006858923 19 H : 0.010137074 0.025295315 -0.016974191 20 H : 0.002488119 0.009385944 0.006584957 21 H : 0.003763494 0.005800107 -0.006744960 Difference to translation invariance: : -0.0000000000 -0.0000000000 -0.0000000000 Difference to rotation invariance: : -0.0000287463 0.0000151605 0.0000754442 Norm of the Cartesian gradient ... 0.1521488090 RMS gradient ... 0.0191689481 MAX gradient ... 0.0880357158 ------- TIMINGS ------- Total SCF gradient time .... 12.267 sec Densities .... 0.001 sec ( 0.0%) One electron gradient .... 0.437 sec ( 3.6%) RI-J Coulomb gradient .... 2.176 sec ( 17.7%) XC gradient .... 9.620 sec ( 78.4%) Maximum memory used throughout the entire SCFGRAD-calculation: 35.6 MB ------------------------------------------------------------------------------ ORCA GEOMETRY RELAXATION STEP ------------------------------------------------------------------------------ Reading the OPT-File .... done Getting information on internals .... done Copying old internal coords+grads .... done Making the new internal coordinates .... (2022 redundants) done Validating the new internal coordinates .... (2022 redundants) done Calculating the B-matrix .... done Calculating the G,G- and P matrices .... done Transforming gradient to internals .... done Projecting the internal gradient .... done Number of atoms .... 21 Number of internal coordinates .... 105 Current Energy .... -639.887713937 Eh Current gradient norm .... 0.152148809 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 .... 0.957060326 Lowest eigenvalues of augmented Hessian: -0.031471390 0.014120129 0.016735461 0.016811762 0.017056138 Length of the computed step .... 0.302895041 Warning: the length of the step is outside the trust region - taking restricted step instead The input lambda is .... 0.013120 iter: 5 x= -0.013221 g= 10.126410 f(x)= 0.098044 iter: 10 x= -0.033005 g= 1.101432 f(x)= 0.000000 The output lambda is .... -0.033005 (12 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)= 0.0486698510 RMS(Int)= 0.6135250821 done Storing new coordinates .... done .--------------------. ----------------------|Geometry convergence|------------------------- Item value Tolerance Converged --------------------------------------------------------------------- RMS gradient 0.0115017577 0.0001000000 NO MAX gradient 0.0390077457 0.0003000000 NO RMS step 0.0292770022 0.0020000000 NO MAX step 0.1078160592 0.0040000000 NO ------------------------------------------------------------------------- ........................................................ Max(Bonds) 0.0571 Max(Angles) 3.99 Max(Dihed) 4.04 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) 1.4456 0.024933 -0.0270 1.4186 2. B(N 2,C 1) 1.4427 0.023974 -0.0259 1.4168 3. B(C 3,N 0) 1.4419 0.017376 -0.0184 1.4235 4. B(C 4,C 3) 1.4528 0.010653 -0.0104 1.4423 5. B(C 5,C 4) 1.4001 0.005283 -0.0040 1.3962 6. B(C 5,N 2) 1.4137 0.023790 -0.0232 1.3904 7. B(N 6,C 4) 1.4115 0.029553 -0.0279 1.3836 8. B(C 7,N 6) 1.3881 0.013590 -0.0122 1.3759 9. B(N 8,C 7) 1.3588 0.023066 -0.0190 1.3398 10. B(N 8,C 5) 1.3914 0.031781 -0.0288 1.3626 11. B(C 9,N 2) 1.4768 0.015305 -0.0184 1.4584 12. B(O 10,C 1) 1.2235 0.002695 -0.0013 1.2222 13. B(O 11,C 3) 1.2221 -0.012584 0.0062 1.2283 14. B(C 12,N 6) 1.3889 -0.039008 0.0347 1.4236 15. B(H 13,C 12) 1.0781 -0.018304 0.0237 1.1017 16. B(H 14,C 7) 1.0944 -0.000823 0.0011 1.0955 17. B(H 15,C 9) 1.0986 -0.004035 0.0056 1.1042 18. B(H 16,C 9) 1.0979 -0.004225 0.0058 1.1038 19. B(H 17,C 9) 1.0993 -0.006711 0.0093 1.1086 20. B(H 18,C 12) 1.1757 0.031897 -0.0571 1.1186 21. B(H 19,C 12) 1.1312 0.010140 -0.0157 1.1155 22. B(H 20,N 0) 1.0300 0.007570 -0.0092 1.0208 23. A(C 1,N 0,C 3) 121.86 -0.027733 3.99 125.85 24. A(C 3,N 0,H 20) 119.07 0.011813 -1.67 117.39 25. A(C 1,N 0,H 20) 119.07 0.015920 -2.31 116.75 26. A(N 0,C 1,N 2) 120.09 0.017882 -2.44 117.66 27. A(N 0,C 1,O 10) 120.06 -0.009048 1.29 121.35 28. A(N 2,C 1,O 10) 119.68 -0.008995 1.29 120.97 29. A(C 1,N 2,C 9) 119.29 0.010276 -1.12 118.17 30. A(C 5,N 2,C 9) 119.45 0.000446 0.20 119.65 31. A(C 1,N 2,C 5) 115.46 -0.011535 1.84 117.30 32. A(N 0,C 3,C 4) 113.86 0.020160 -2.56 111.30 33. A(C 4,C 3,O 11) 126.18 -0.007141 0.92 127.11 34. A(N 0,C 3,O 11) 119.96 -0.013026 1.64 121.60 35. A(C 3,C 4,N 6) 131.28 0.002765 -0.42 130.86 36. A(C 3,C 4,C 5) 123.27 -0.003211 0.37 123.64 37. A(C 5,C 4,N 6) 105.45 0.000445 0.05 105.50 38. A(N 2,C 5,C 4) 122.56 0.003860 -0.50 122.06 39. A(C 4,C 5,N 8) 109.57 -0.013075 1.70 111.27 40. A(N 2,C 5,N 8) 127.80 0.009224 -1.18 126.62 41. A(C 7,N 6,C 12) 123.29 -0.019488 2.49 125.78 42. A(C 4,N 6,C 12) 128.54 0.003171 -0.42 128.12 43. A(C 4,N 6,C 7) 108.13 0.016347 -2.08 106.05 44. A(N 6,C 7,N 8) 109.45 -0.025102 3.23 112.68 45. A(N 8,C 7,H 14) 124.09 0.007094 -0.78 123.31 46. A(N 6,C 7,H 14) 126.46 0.018009 -2.45 124.01 47. A(C 5,N 8,C 7) 107.40 0.021385 -2.89 104.51 48. A(H 16,C 9,H 17) 108.63 -0.004182 0.56 109.20 49. A(H 15,C 9,H 17) 108.35 -0.001214 0.23 108.57 50. A(N 2,C 9,H 17) 112.16 0.001505 -0.32 111.84 51. A(H 15,C 9,H 16) 108.47 -0.005139 1.00 109.47 52. A(N 2,C 9,H 16) 109.74 0.006545 -1.10 108.64 53. A(N 2,C 9,H 15) 109.41 0.002099 -0.30 109.11 54. A(N 6,C 12,H 18) 110.93 -0.001058 0.34 111.27 55. A(N 6,C 12,H 13) 117.07 0.016009 -2.77 114.30 56. A(H 18,C 12,H 19) 100.73 -0.007104 1.83 102.56 57. A(H 13,C 12,H 19) 107.70 -0.005976 0.48 108.18 58. A(N 6,C 12,H 19) 113.98 0.001988 -0.46 113.52 59. A(H 13,C 12,H 18) 104.82 -0.008085 1.40 106.23 60. D(O 10,C 1,N 0,C 3) -165.59 -0.000638 -0.32 -165.91 61. D(N 2,C 1,N 0,C 3) 19.11 0.002056 -2.39 16.72 62. D(O 10,C 1,N 0,H 20) 14.41 0.001639 -1.97 12.44 63. D(N 2,C 1,N 0,H 20) -160.89 0.004333 -4.04 -164.93 64. D(C 9,N 2,C 1,N 0) -172.57 -0.001686 0.43 -172.13 65. D(C 9,N 2,C 1,O 10) 12.11 0.001007 -1.62 10.49 66. D(C 5,N 2,C 1,O 10) 165.17 -0.000853 0.46 165.62 67. D(C 5,N 2,C 1,N 0) -19.51 -0.003545 2.51 -17.00 68. D(O 11,C 3,N 0,H 20) -8.45 -0.001531 2.21 -6.24 69. D(O 11,C 3,N 0,C 1) 171.55 0.000746 0.56 172.11 70. D(C 4,C 3,N 0,C 1) -9.33 0.000229 1.17 -8.17 71. D(C 4,C 3,N 0,H 20) 170.67 -0.002048 2.81 173.48 72. D(N 6,C 4,C 3,N 0) -178.57 0.001101 -0.77 -179.34 73. D(C 5,C 4,C 3,O 11) -179.42 0.001126 -0.03 -179.45 74. D(C 5,C 4,C 3,N 0) 1.52 0.001719 -0.69 0.84 75. D(N 6,C 4,C 3,O 11) 0.48 0.000508 -0.12 0.37 76. D(N 8,C 5,C 4,N 6) -0.30 -0.000270 0.27 -0.03 77. D(N 2,C 5,C 4,N 6) 176.76 0.000160 0.66 177.42 78. D(N 2,C 5,C 4,C 3) -3.32 -0.000319 0.59 -2.72 79. D(N 8,C 5,N 2,C 9) -18.46 -0.000646 1.18 -17.27 80. D(N 8,C 5,N 2,C 1) -171.47 -0.001591 -0.52 -171.99 81. D(N 8,C 5,C 4,C 3) 179.62 -0.000749 0.21 179.83 82. D(C 4,C 5,N 2,C 9) 165.05 -0.000437 0.63 165.68 83. D(C 4,C 5,N 2,C 1) 12.04 -0.001382 -1.08 10.96 84. D(C 12,N 6,C 4,C 5) 178.19 0.000437 -0.37 177.82 85. D(C 12,N 6,C 4,C 3) -1.72 0.000976 -0.30 -2.02 86. D(C 7,N 6,C 4,C 5) 0.37 -0.000029 -0.13 0.24 87. D(C 7,N 6,C 4,C 3) -179.54 0.000511 -0.06 -179.60 88. D(H 14,C 7,N 6,C 4) 179.96 0.000285 -0.04 179.92 89. D(N 8,C 7,N 6,C 12) -178.28 -0.000456 0.21 -178.06 90. D(N 8,C 7,N 6,C 4) -0.32 0.000526 -0.08 -0.40 91. D(H 14,C 7,N 6,C 12) 2.01 -0.000698 0.25 2.26 92. D(C 5,N 8,C 7,H 14) 179.85 -0.000437 0.21 180.06 93. D(C 5,N 8,C 7,N 6) 0.13 -0.000713 0.25 0.38 94. D(C 7,N 8,C 5,C 4) 0.12 0.000626 -0.33 -0.22 95. D(C 7,N 8,C 5,N 2) -176.75 0.000423 -0.78 -177.52 96. D(H 17,C 9,N 2,C 1) 69.63 -0.001721 1.06 70.70 97. D(H 16,C 9,N 2,C 5) 38.50 0.003491 -1.77 36.73 98. D(H 16,C 9,N 2,C 1) -169.52 -0.001513 0.81 -168.71 99. D(H 15,C 9,N 2,C 5) 157.40 0.002418 -1.39 156.01 100. D(H 15,C 9,N 2,C 1) -50.62 -0.002586 1.19 -49.43 101. D(H 19,C 12,N 6,C 4) -69.26 0.006095 -1.66 -70.93 102. D(H 18,C 12,N 6,C 7) -138.90 -0.000947 0.20 -138.70 103. D(H 18,C 12,N 6,C 4) 43.58 -0.002264 0.57 44.15 104. D(H 13,C 12,N 6,C 7) -18.69 -0.000833 0.31 -18.38 105. D(H 13,C 12,N 6,C 4) 163.79 -0.002150 0.68 164.47 ---------------------------------------------------------------------------- Geometry step timings: Preparation and reading OPT file: 0.000 s ( 0.633 %) Internal coordinates : 0.000 s ( 1.327 %) B/P matrices and projection : 0.001 s (25.306 %) Hessian update/contruction : 0.000 s (10.020 %) Making the step : 0.002 s (42.531 %) Converting the step to Cartesian: 0.000 s ( 2.898 %) Storing new data : 0.000 s ( 1.592 %) Checking convergence : 0.000 s ( 1.143 %) Final printing : 0.001 s (14.551 %) Total time : 0.005 s Time for energy+gradient : 41.644 s Time for complete geometry iter : 41.686 s ************************************************************* * GEOMETRY OPTIMIZATION CYCLE 2 * ************************************************************* --------------------------------- CARTESIAN COORDINATES (ANGSTROEM) --------------------------------- N 1.523753 0.655851 -0.221237 C 1.684748 -0.753746 -0.223530 N 0.517007 -1.548614 -0.332900 C 0.307057 1.356056 0.015437 C -0.815072 0.451817 0.073565 C -0.700652 -0.932315 -0.067296 N -2.163403 0.693278 0.268389 C -2.778177 -0.537406 0.240582 N -1.915398 -1.541399 0.033418 C 0.647562 -2.991083 -0.162147 O 2.793129 -1.267064 -0.182661 O 0.281454 2.577783 0.140148 C -2.807428 1.940138 0.507566 H -3.899651 1.920659 0.364377 H -3.855975 -0.686912 0.367778 H 1.474377 -3.356769 -0.796070 H -0.296039 -3.470218 -0.475752 H 0.862436 -3.263934 0.890674 H -2.416792 2.736052 -0.174552 H -2.597206 2.362501 1.518439 H 2.363227 1.214212 -0.381028 ---------------------------- CARTESIAN COORDINATES (A.U.) ---------------------------- NO LB ZA FRAG MASS X Y Z 0 N 7.0000 0 14.007 2.879475 1.239378 -0.418077 1 C 6.0000 0 12.011 3.183713 -1.424374 -0.422411 2 N 7.0000 0 14.007 0.977002 -2.926456 -0.629089 3 C 6.0000 0 12.011 0.580253 2.562575 0.029171 4 C 6.0000 0 12.011 -1.540263 0.853810 0.139018 5 C 6.0000 0 12.011 -1.324040 -1.761820 -0.127171 6 N 7.0000 0 14.007 -4.088240 1.310106 0.507181 7 C 6.0000 0 12.011 -5.249993 -1.015550 0.454634 8 N 7.0000 0 14.007 -3.619577 -2.912822 0.063151 9 C 6.0000 0 12.011 1.223716 -5.652327 -0.306413 10 O 8.0000 0 15.999 5.278248 -2.394405 -0.345178 11 O 8.0000 0 15.999 0.531870 4.871303 0.264840 12 C 6.0000 0 12.011 -5.305270 3.666330 0.959160 13 H 1.0000 0 1.008 -7.369272 3.629520 0.688573 14 H 1.0000 0 1.008 -7.286736 -1.298076 0.695000 15 H 1.0000 0 1.008 2.786169 -6.343373 -1.504353 16 H 1.0000 0 1.008 -0.559433 -6.557762 -0.899042 17 H 1.0000 0 1.008 1.629769 -6.167941 1.683130 18 H 1.0000 0 1.008 -4.567074 5.170388 -0.329855 19 H 1.0000 0 1.008 -4.908009 4.464480 2.869434 20 H 1.0000 0 1.008 4.465852 2.294528 -0.720038 -------------------------------- INTERNAL COORDINATES (ANGSTROEM) -------------------------------- N 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 1.418763212064 0.00000000 0.00000000 N 2 1 0 1.416826031567 117.64511694 0.00000000 C 1 2 3 1.423604959584 125.86858333 16.72060460 C 4 1 2 1.442289983647 111.30142650 351.86180699 C 3 2 1 1.390346531313 117.28369072 342.97605443 N 5 4 1 1.383567115127 130.87906071 180.66044211 C 7 5 4 1.375973854385 106.04987246 180.40845741 N 8 7 5 1.339890575624 112.68209196 359.60610082 C 3 2 1 1.458395654103 118.16896321 187.84027828 O 2 1 3 1.222158834130 121.34255483 177.34992405 O 4 1 2 1.228341967103 121.59407616 172.13048628 C 7 5 4 1.423598157526 128.12526892 357.99696404 H 13 7 5 1.101741249147 114.27791385 164.46143757 H 8 7 5 1.095526867121 124.00563453 179.92147983 H 10 3 2 1.104176914584 109.10991048 310.55572603 H 10 3 2 1.103767980382 108.63598521 191.27676461 H 10 3 2 1.108625253970 111.83708812 70.69165030 H 13 7 5 1.118641752423 111.26873580 44.15505367 H 13 7 5 1.115548638065 113.49083468 289.09873032 H 1 2 3 1.020792420624 116.73604164 195.09256965 --------------------------- INTERNAL COORDINATES (A.U.) --------------------------- N 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 2.681073919684 0.00000000 0.00000000 N 2 1 0 2.677413179072 117.64511694 0.00000000 C 1 2 3 2.690223496505 125.86858333 16.72060460 C 4 1 2 2.725533074791 111.30142650 351.86180699 C 3 2 1 2.627374175430 117.28369072 342.97605443 N 5 4 1 2.614562935490 130.87906071 180.66044211 C 7 5 4 2.600213752224 106.04987246 180.40845741 N 8 7 5 2.532026237352 112.68209196 359.60610082 C 3 2 1 2.755968381156 118.16896321 187.84027828 O 2 1 3 2.309545488658 121.34255483 177.34992405 O 4 1 2 2.321229916626 121.59407616 172.13048628 C 7 5 4 2.690210642479 128.12526892 357.99696404 H 13 7 5 2.081989231332 114.27791385 164.46143757 H 8 7 5 2.070245751212 124.00563453 179.92147983 H 10 3 2 2.086591971962 109.10991048 310.55572603 H 10 3 2 2.085819198314 108.63598521 191.27676461 H 10 3 2 2.094998115153 111.83708812 70.69165030 H 13 7 5 2.113926554049 111.26873580 44.15505367 H 13 7 5 2.108081415012 113.49083468 289.09873032 H 1 2 3 1.929018114562 116.73604164 195.09256965 ------------------------------------------------------------------------------ ___ / \ - 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 ... 4599 Total number of primitive shell pairs ... 19499 Primitive shell pairs kept ... 11777 la=0 lb=0: 1345 shell pairs la=1 lb=0: 1653 shell pairs la=1 lb=1: 534 shell pairs la=2 lb=0: 601 shell pairs la=2 lb=1: 386 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 = 9.65 MB left = 4086.35 MB needed = 0.76 Data fit in memory = YES Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.0 sec) Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 805.412093944468 Eh Diagonalization of the overlap matrix: Smallest eigenvalue ... 7.242e-04 Time for diagonalization ... 0.007 sec Threshold for overlap eigenvalues ... 1.000e-07 Number of eigenvalues below threshold ... 0 Time for construction of square roots ... 0.003 sec Total time needed ... 0.010 sec ------------------- DFT GRID GENERATION ------------------- General Integration Accuracy IntAcc ... 4.388 Radial Grid Type RadialGrid ... OptM3 with GC (2021) Angular Grid (max. ang.) AngularGrid ... 4 (Lebedev-302) Angular grid pruning method GridPruning ... 4 (adaptive) Weight generation scheme WeightScheme... mBecke (2022) Basis function cutoff BFCut ... 1.0000e-11 Integration weight cutoff WCut ... 1.0000e-14 Partially contracted basis set ... off Rotationally invariant grid construction ... off Angular grids for H and He will be reduced by one unit Total number of grid points ... 103866 Total number of batches ... 1634 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: 44.1 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 -639.8785532102133402 0.00e+00 3.55e-04 6.07e-03 1.22e-02 0.700 1.8 2 -639.8798910102791524 -1.34e-03 3.04e-04 5.27e-03 9.08e-03 0.700 1.6 ***Turning on AO-DIIS*** 3 -639.8808512120124306 -9.60e-04 2.20e-04 3.78e-03 6.25e-03 0.700 1.7 4 -639.8815106606364225 -6.59e-04 5.40e-04 1.13e-02 4.37e-03 0.000 1.7 *** Initializing SOSCF *** ---------------------------------------S-O-S-C-F-------------------------------------- Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec) -------------------------------------------------------------------------------------- 5 -639.8830493376060531 -1.54e-03 3.83e-05 1.19e-03 1.05e-03 1.8 *** Restarting incremental Fock matrix formation *** 6 -639.8830507420814229 -1.40e-06 7.27e-05 2.64e-03 3.40e-04 2.0 7 -639.8830301313009841 2.06e-05 5.68e-05 1.99e-03 1.08e-03 1.4 8 -639.8830533818088497 -2.33e-05 2.39e-05 6.39e-04 9.90e-05 1.5 9 -639.8830518998436219 1.48e-06 1.65e-05 4.86e-04 2.23e-04 1.6 10 -639.8830538389499907 -1.94e-06 9.76e-06 2.71e-04 4.97e-05 1.5 11 -639.8830535391296053 3.00e-07 6.77e-06 1.85e-04 1.01e-04 1.5 12 -639.8830538962768060 -3.57e-07 2.39e-06 7.25e-05 1.13e-05 1.4 13 -639.8830538764891571 1.98e-08 1.60e-06 4.92e-05 2.43e-05 1.3 14 -639.8830539050788957 -2.86e-08 7.41e-07 2.00e-05 3.78e-06 1.2 15 -639.8830539017085357 3.37e-09 4.91e-07 1.24e-05 7.02e-06 1.2 **** Energy Check signals convergence **** ***************************************************** * SUCCESS * * SCF CONVERGED AFTER 15 CYCLES * ***************************************************** **** ENERGY FILE WAS UPDATED (orca.en.tmp) **** ---------------- TOTAL SCF ENERGY ---------------- Total Energy : -639.88305390283358 Eh -17412.10311 eV Components: Nuclear Repulsion : 805.41209394446810 Eh 21916.37728 eV Electronic Energy : -1445.29514784730168 Eh -39328.48039 eV One Electron Energy: -2468.77128716510015 Eh -67178.68202 eV Two Electron Energy: 1023.47613931779847 Eh 27850.20163 eV Virial components: Potential Energy : -1273.67295165381938 Eh -34658.40301 eV Kinetic Energy : 633.78989775098592 Eh 17246.29990 eV Virial Ratio : 2.00961384233714 DFT components: N(Alpha) : 47.000017406273 electrons N(Beta) : 47.000017406273 electrons N(Total) : 94.000034812545 electrons E(X) : -81.770025613505 Eh E(C) : -3.206455006892 Eh E(XC) : -84.976480620397 Eh --------------- SCF CONVERGENCE --------------- Last Energy change ... -3.3704e-09 Tolerance : 1.0000e-08 Last MAX-Density change ... 1.2355e-05 Tolerance : 1.0000e-07 Last RMS-Density change ... 4.9116e-07 Tolerance : 5.0000e-09 Last DIIS Error ... 1.0490e-03 Tolerance : 5.0000e-07 Last Orbital Gradient ... 7.0160e-06 Tolerance : 1.0000e-05 Last Orbital Rotation ... 8.8391e-06 Tolerance : 1.0000e-05 Total SCF time: 0 days 0 hours 0 min 24 sec Finished LeanSCF after 24.5 sec Maximum memory used throughout the entire LEANSCF-calculation: 24.5 MB ------------------------------------------------------------------------------- DFT DISPERSION CORRECTION DFTD4 V3.4.0 ------------------------------------------------------------------------------- ------------------------- ---------------- Dispersion correction -0.025469802 ------------------------- ---------------- ------------------------- -------------------- FINAL SINGLE POINT ENERGY -639.908523704626 ------------------------- -------------------- ------------------------------------------------------------------------------ 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 ( 8.9 sec) Dispersion correction ... done ( 0.0 sec) ------------------- DISPERSION GRADIENT ------------------- 1 N : 0.000348665 0.000232554 -0.000040783 2 C : 0.000411654 -0.000076736 -0.000040312 3 N : 0.000211783 -0.000337326 -0.000097256 4 C : 0.000258715 0.000410830 -0.000011270 5 C : -0.000229568 0.000072119 0.000014308 6 C : -0.000402842 -0.000105258 0.000021994 7 N : -0.000350208 0.000020807 0.000038741 8 C : -0.000146485 -0.000105233 0.000002020 9 N : -0.000408952 -0.000298029 -0.000004982 10 C : 0.000122350 -0.000528748 -0.000011572 11 O : 0.000443307 -0.000094174 -0.000018598 12 O : 0.000234908 0.000475231 0.000005170 13 C : -0.000393378 0.000373498 0.000092878 14 H : -0.000079741 0.000075069 0.000011376 15 H : -0.000097858 -0.000056376 0.000006903 16 H : 0.000033369 -0.000094648 -0.000017659 17 H : 0.000015195 -0.000127172 -0.000017918 18 H : 0.000036960 -0.000125730 0.000035944 19 H : -0.000083078 0.000096604 -0.000000728 20 H : -0.000087991 0.000088759 0.000058399 21 H : 0.000163195 0.000103961 -0.000026655 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 ... 0.0016222323 RMS gradient ... 0.0002043821 MAX gradient ... 0.0005287478 ------------------ CARTESIAN GRADIENT ------------------ 1 N : 0.026152000 0.017184849 -0.000509967 2 C : -0.009804953 0.001720692 0.007266653 3 N : 0.003079431 -0.013109881 -0.015049423 4 C : -0.007648555 -0.006167142 0.002226798 5 C : -0.004595048 0.000872649 -0.000616835 6 C : 0.003792330 0.002323813 0.005651889 7 N : 0.010938979 0.018591033 -0.000043670 8 C : -0.015966452 0.003881627 0.002560250 9 N : 0.000356877 -0.001307161 -0.000360537 10 C : -0.001789750 0.001332019 0.005611296 11 O : -0.002411031 -0.000262617 0.001401872 12 O : 0.000393741 -0.003723072 0.001044728 13 C : -0.003984329 -0.038539128 -0.001157700 14 H : 0.002077166 0.009047908 0.000254150 15 H : 0.001779337 -0.004073923 -0.000556332 16 H : -0.001154912 -0.000734663 -0.000658552 17 H : 0.001468890 -0.001527650 -0.000611961 18 H : -0.000340494 -0.000411894 -0.001047120 19 H : -0.000041646 0.007658776 -0.000549131 20 H : 0.000394619 0.006779172 -0.000104642 21 H : -0.002696198 0.000464594 -0.004751765 Difference to translation invariance: : -0.0000000000 -0.0000000000 -0.0000000000 Difference to rotation invariance: : -0.0000705380 -0.0000108259 -0.0000543644 Norm of the Cartesian gradient ... 0.0653486348 RMS gradient ... 0.0082331541 MAX gradient ... 0.0385391283 ------- TIMINGS ------- Total SCF gradient time .... 11.509 sec Densities .... 0.001 sec ( 0.0%) One electron gradient .... 0.413 sec ( 3.6%) RI-J Coulomb gradient .... 2.122 sec ( 18.4%) XC gradient .... 8.943 sec ( 77.7%) 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 .... -639.908523705 Eh Current gradient norm .... 0.065348635 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 .... 0.945650178 Lowest eigenvalues of augmented Hessian: -0.008590397 0.014120131 0.016775558 0.016873436 0.017233433 Length of the computed step .... 0.343875261 Warning: the length of the step is outside the trust region - taking restricted step instead The input lambda is .... 0.013120 iter: 5 x= -0.007294 g= 18.435986 f(x)= 0.114509 iter: 10 x= -0.013752 g= 4.244299 f(x)= 0.000000 The output lambda is .... -0.013752 (11 iterations) The final length of the internal step .... 0.300000000 Converting the step to Cartesian space: Initial RMS(Int)= 0.0292770022 Transforming coordinates: Iter 0: RMS(Cart)= 0.0339964524 RMS(Int)= 0.0292711979 Iter 5: RMS(Cart)= 0.0000000066 RMS(Int)= 0.0000000061 done Storing new coordinates .... done The predicted energy change is .... -0.004648365 Previously predicted energy change .... -0.017151246 Actually observed energy change .... -0.020809767 Ratio of predicted to observed change .... 1.213309364 New trust radius .... 0.450000000 .--------------------. ----------------------|Geometry convergence|------------------------- Item value Tolerance Converged --------------------------------------------------------------------- Energy change -0.0208097674 0.0000050000 NO RMS gradient 0.0039282342 0.0001000000 NO MAX gradient 0.0145502244 0.0003000000 NO RMS step 0.0292770022 0.0020000000 NO MAX step 0.1068182699 0.0040000000 NO ------------------------------------------------------------------------- ........................................................ Max(Bonds) 0.0192 Max(Angles) 3.41 Max(Dihed) 6.12 Max(Improp) 0.00 --------------------------------------------------------------------- The optimization has not yet converged - more geometry cycles are needed --------------------------------------------------------------------------- Redundant Internal Coordinates (Angstroem and degrees) Definition Value dE/dq Step New-Value ---------------------------------------------------------------------------- 1. B(C 1,N 0) 1.4188 0.008526 -0.0154 1.4033 2. B(N 2,C 1) 1.4168 0.007073 -0.0132 1.4036 3. B(C 3,N 0) 1.4236 0.006086 -0.0106 1.4130 4. B(C 4,C 3) 1.4423 0.001494 -0.0028 1.4395 5. B(C 5,C 4) 1.3960 0.000594 -0.0008 1.3952 6. B(C 5,N 2) 1.3903 0.003729 -0.0073 1.3831 7. B(N 6,C 4) 1.3836 0.000686 -0.0029 1.3807 8. B(C 7,N 6) 1.3760 0.005820 -0.0087 1.3673 9. B(N 8,C 7) 1.3399 0.004026 -0.0065 1.3334 10. B(N 8,C 5) 1.3626 0.003561 -0.0069 1.3558 11. B(C 9,N 2) 1.4584 0.001549 -0.0040 1.4544 12. B(O 10,C 1) 1.2222 -0.002029 0.0013 1.2235 13. B(O 11,C 3) 1.2283 -0.003605 0.0031 1.2315 14. B(C 12,N 6) 1.4236 -0.012744 0.0192 1.4428 15. B(H 13,C 12) 1.1017 -0.002252 0.0058 1.1076 16. B(H 14,C 7) 1.0955 -0.001259 0.0026 1.0982 17. B(H 15,C 9) 1.1042 -0.000243 0.0008 1.1050 18. B(H 16,C 9) 1.1038 -0.000419 0.0012 1.1050 19. B(H 17,C 9) 1.1086 -0.000960 0.0026 1.1112 20. B(H 18,C 12) 1.1186 0.005769 -0.0184 1.1003 21. B(H 19,C 12) 1.1155 0.002547 -0.0068 1.1088 22. B(H 20,N 0) 1.0208 -0.001219 0.0016 1.0224 23. A(C 1,N 0,C 3) 125.87 -0.014550 3.41 129.28 24. A(C 3,N 0,H 20) 117.38 0.005928 -1.37 116.00 25. A(C 1,N 0,H 20) 116.74 0.008654 -2.05 114.69 26. A(N 0,C 1,N 2) 117.65 0.009519 -2.06 115.58 27. A(N 0,C 1,O 10) 121.34 -0.003391 0.82 122.16 28. A(N 2,C 1,O 10) 120.96 -0.006173 1.32 122.27 29. A(C 1,N 2,C 9) 118.17 0.004249 -0.28 117.88 30. A(C 5,N 2,C 9) 119.63 -0.000505 0.73 120.37 31. A(C 1,N 2,C 5) 117.28 -0.004789 1.69 118.97 32. A(N 0,C 3,C 4) 111.30 0.008191 -1.65 109.65 33. A(C 4,C 3,O 11) 127.10 -0.003949 0.77 127.87 34. A(N 0,C 3,O 11) 121.59 -0.004242 0.88 122.48 35. A(C 3,C 4,N 6) 130.88 -0.001197 0.15 131.03 36. A(C 3,C 4,C 5) 123.63 0.000202 -0.02 123.61 37. A(C 5,C 4,N 6) 105.49 0.000995 -0.14 105.35 38. A(N 2,C 5,C 4) 122.04 0.000915 -0.23 121.82 39. A(C 4,C 5,N 8) 111.26 -0.001382 0.43 111.70 40. A(N 2,C 5,N 8) 126.64 0.000464 -0.18 126.46 41. A(C 7,N 6,C 12) 125.78 -0.006989 1.50 127.28 42. A(C 4,N 6,C 12) 128.13 0.004688 -0.92 127.21 43. A(C 4,N 6,C 7) 106.05 0.002325 -0.59 105.46 44. A(N 6,C 7,N 8) 112.68 -0.004976 1.12 113.80 45. A(N 8,C 7,H 14) 123.31 -0.001964 0.49 123.80 46. A(N 6,C 7,H 14) 124.01 0.006940 -1.61 122.39 47. A(C 5,N 8,C 7) 104.51 0.003039 -0.83 103.68 48. A(H 16,C 9,H 17) 109.19 -0.001423 0.27 109.46 49. A(H 15,C 9,H 17) 108.58 0.000273 -0.14 108.44 50. A(N 2,C 9,H 17) 111.84 0.000801 -0.31 111.52 51. A(H 15,C 9,H 16) 109.47 -0.002162 0.82 110.29 52. A(N 2,C 9,H 16) 108.64 0.001943 -0.51 108.12 53. A(N 2,C 9,H 15) 109.11 0.000484 -0.09 109.02 54. A(N 6,C 12,H 18) 111.27 0.002056 -0.28 110.99 55. A(N 6,C 12,H 13) 114.28 0.011180 -3.06 111.21 56. A(H 18,C 12,H 19) 102.55 -0.007738 2.81 105.37 57. A(H 13,C 12,H 19) 108.14 -0.004930 0.68 108.82 58. A(N 6,C 12,H 19) 113.49 0.003951 -1.12 112.37 59. A(H 13,C 12,H 18) 106.23 -0.007307 2.03 108.26 60. D(O 10,C 1,N 0,C 3) -165.93 0.000499 -2.47 -168.40 61. D(N 2,C 1,N 0,C 3) 16.72 0.001739 -3.72 13.00 62. D(O 10,C 1,N 0,H 20) 12.44 0.002026 -4.87 7.58 63. D(N 2,C 1,N 0,H 20) -164.91 0.003266 -6.12 -171.03 64. D(C 9,N 2,C 1,N 0) -172.16 -0.000182 -0.73 -172.89 65. D(C 9,N 2,C 1,O 10) 10.48 0.000978 -1.96 8.52 66. D(C 5,N 2,C 1,O 10) 165.62 -0.001663 2.92 168.54 67. D(C 5,N 2,C 1,N 0) -17.02 -0.002823 4.15 -12.87 68. D(O 11,C 3,N 0,H 20) -6.23 -0.001659 3.98 -2.25 69. D(O 11,C 3,N 0,C 1) 172.13 -0.000087 1.58 173.71 70. D(C 4,C 3,N 0,C 1) -8.14 -0.000177 1.50 -6.63 71. D(C 4,C 3,N 0,H 20) 173.50 -0.001750 3.91 177.41 72. D(N 6,C 4,C 3,N 0) -179.34 0.000448 -0.31 -179.65 73. D(C 5,C 4,C 3,O 11) -179.43 0.000712 -0.48 -179.91 74. D(C 5,C 4,C 3,N 0) 0.86 0.000807 -0.40 0.46 75. D(N 6,C 4,C 3,O 11) 0.37 0.000353 -0.40 -0.02 76. D(N 8,C 5,C 4,N 6) -0.02 -0.000024 0.09 0.07 77. D(N 2,C 5,C 4,N 6) 177.44 -0.000100 0.72 178.16 78. D(N 2,C 5,C 4,C 3) -2.72 -0.000385 0.79 -1.92 79. D(N 8,C 5,N 2,C 9) -17.27 -0.001447 3.11 -14.16 80. D(N 8,C 5,N 2,C 1) -172.03 0.000032 -1.51 -173.54 81. D(N 8,C 5,C 4,C 3) 179.82 -0.000310 0.16 179.98 82. D(C 4,C 5,N 2,C 9) 165.68 -0.001314 2.35 168.02 83. D(C 4,C 5,N 2,C 1) 10.92 0.000165 -2.27 8.65 84. D(C 12,N 6,C 4,C 5) 177.83 0.000270 -0.27 177.56 85. D(C 12,N 6,C 4,C 3) -2.00 0.000581 -0.35 -2.35 86. D(C 7,N 6,C 4,C 5) 0.24 -0.000142 -0.08 0.16 87. D(C 7,N 6,C 4,C 3) -179.59 0.000169 -0.16 -179.75 88. D(H 14,C 7,N 6,C 4) 179.92 0.000240 -0.02 179.90 89. D(N 8,C 7,N 6,C 12) -178.06 -0.000458 0.29 -177.77 90. D(N 8,C 7,N 6,C 4) -0.39 0.000298 0.04 -0.36 91. D(H 14,C 7,N 6,C 12) 2.26 -0.000516 0.23 2.49 92. D(C 5,N 8,C 7,H 14) -179.94 -0.000214 0.06 -179.88 93. D(C 5,N 8,C 7,N 6) 0.37 -0.000305 0.02 0.39 94. D(C 7,N 8,C 5,C 4) -0.21 0.000181 -0.06 -0.27 95. D(C 7,N 8,C 5,N 2) -177.52 0.000251 -0.74 -178.26 96. D(H 17,C 9,N 2,C 1) 70.69 -0.001029 2.01 72.70 97. D(H 16,C 9,N 2,C 5) 36.74 0.002745 -3.51 33.23 98. D(H 16,C 9,N 2,C 1) -168.72 -0.001009 1.79 -166.93 99. D(H 15,C 9,N 2,C 5) 156.02 0.001555 -2.87 153.15 100. D(H 15,C 9,N 2,C 1) -49.44 -0.002199 2.44 -47.00 101. D(H 19,C 12,N 6,C 4) -70.90 0.004421 -2.12 -73.02 102. D(H 18,C 12,N 6,C 7) -138.70 -0.000701 0.27 -138.43 103. D(H 18,C 12,N 6,C 4) 44.16 -0.001474 0.55 44.70 104. D(H 13,C 12,N 6,C 7) -18.40 -0.000737 0.50 -17.90 105. D(H 13,C 12,N 6,C 4) 164.46 -0.001510 0.78 165.24 ---------------------------------------------------------------------------- Geometry step timings: Preparation and reading OPT file: 0.000 s ( 0.413 %) Internal coordinates : 0.000 s ( 0.520 %) B/P matrices and projection : 0.003 s (51.522 %) Hessian update/contruction : 0.000 s ( 6.119 %) Making the step : 0.002 s (27.520 %) Converting the step to Cartesian: 0.000 s ( 2.004 %) Storing new data : 0.000 s ( 1.346 %) Checking convergence : 0.000 s ( 0.903 %) Final printing : 0.001 s ( 9.653 %) Total time : 0.007 s Time for energy+gradient : 37.736 s Time for complete geometry iter : 37.770 s ************************************************************* * GEOMETRY OPTIMIZATION CYCLE 3 * ************************************************************* --------------------------------- CARTESIAN COORDINATES (ANGSTROEM) --------------------------------- N 1.488661 0.624987 -0.210169 C 1.684185 -0.764609 -0.233593 N 0.515067 -1.539142 -0.293209 C 0.300365 1.357478 0.009354 C -0.819061 0.454916 0.074865 C -0.702670 -0.929337 -0.052369 N -2.165834 0.692606 0.264371 C -2.759795 -0.538834 0.242903 N -1.906416 -1.544885 0.048373 C 0.650131 -2.981384 -0.162896 O 2.800451 -1.265479 -0.230660 O 0.289499 2.584474 0.113529 C -2.802702 1.966075 0.497574 H -3.898375 1.896814 0.351125 H -3.842238 -0.672139 0.371304 H 1.467635 -3.327610 -0.820838 H -0.306693 -3.444657 -0.464341 H 0.890667 -3.275559 0.881293 H -2.411534 2.733311 -0.187216 H -2.604942 2.354209 1.517193 H 2.342559 1.177651 -0.313392 ---------------------------- CARTESIAN COORDINATES (A.U.) ---------------------------- NO LB ZA FRAG MASS X Y Z 0 N 7.0000 0 14.007 2.813162 1.181055 -0.397162 1 C 6.0000 0 12.011 3.182649 -1.444902 -0.441426 2 N 7.0000 0 14.007 0.973336 -2.908557 -0.554084 3 C 6.0000 0 12.011 0.567607 2.565262 0.017676 4 C 6.0000 0 12.011 -1.547800 0.859667 0.141474 5 C 6.0000 0 12.011 -1.327853 -1.756193 -0.098962 6 N 7.0000 0 14.007 -4.092833 1.308835 0.499588 7 C 6.0000 0 12.011 -5.215257 -1.018249 0.459021 8 N 7.0000 0 14.007 -3.602605 -2.919410 0.091412 9 C 6.0000 0 12.011 1.228569 -5.633999 -0.307829 10 O 8.0000 0 15.999 5.292086 -2.391408 -0.435885 11 O 8.0000 0 15.999 0.547073 4.883949 0.214538 12 C 6.0000 0 12.011 -5.296338 3.715343 0.940278 13 H 1.0000 0 1.008 -7.366862 3.584459 0.663531 14 H 1.0000 0 1.008 -7.260778 -1.270159 0.701663 15 H 1.0000 0 1.008 2.773427 -6.288272 -1.551159 16 H 1.0000 0 1.008 -0.579566 -6.509459 -0.877477 17 H 1.0000 0 1.008 1.683116 -6.189909 1.665402 18 H 1.0000 0 1.008 -4.557140 5.165209 -0.353787 19 H 1.0000 0 1.008 -4.922627 4.448811 2.867079 20 H 1.0000 0 1.008 4.426794 2.225437 -0.592224 -------------------------------- INTERNAL COORDINATES (ANGSTROEM) -------------------------------- N 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 1.403480579233 0.00000000 0.00000000 N 2 1 0 1.403670754642 115.53146565 0.00000000 C 1 2 3 1.413075320079 129.27065159 13.02158527 C 4 1 2 1.439452411132 109.63423155 353.45958168 C 3 2 1 1.383021984790 118.85978470 347.04474681 N 5 4 1 1.380654623019 131.06320667 180.36595821 C 7 5 4 1.367368051818 105.45757363 180.28835874 N 8 7 5 1.333505044692 113.81277751 359.66535986 C 3 2 1 1.454401723534 117.77655545 187.00587515 O 2 1 3 1.223490376330 122.16723184 178.52282067 O 4 1 2 1.231458493710 122.48305276 173.79150676 C 7 5 4 1.442812160769 127.20807234 357.70749856 H 13 7 5 1.107585406391 111.10604930 165.18088487 H 8 7 5 1.098152834340 122.38840466 179.90307893 H 10 3 2 1.105021763642 109.02952272 312.95540485 H 10 3 2 1.104990076323 108.11315389 193.03386736 H 10 3 2 1.111182583120 111.52003395 72.67746030 H 13 7 5 1.100272698649 110.97411230 44.69740240 H 13 7 5 1.108774522749 112.26410558 287.09017705 H 1 2 3 1.022365999726 114.65685729 189.06210780 --------------------------- INTERNAL COORDINATES (A.U.) --------------------------- N 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 2.652193929028 0.00000000 0.00000000 N 2 1 0 2.652553308467 115.53146565 0.00000000 C 1 2 3 2.670325361553 129.27065159 13.02158527 C 4 1 2 2.720170839853 109.63423155 353.45958168 C 3 2 1 2.613532788445 118.85978470 347.04474681 N 5 4 1 2.609059123039 131.06320667 180.36595821 C 7 5 4 2.583951142210 105.45757363 180.28835874 N 8 7 5 2.519959332671 113.81277751 359.66535986 C 3 2 1 2.748420946183 117.77655545 187.00587515 O 2 1 3 2.312061738752 122.16723184 178.52282067 O 4 1 2 2.327119298403 122.48305276 173.79150676 C 7 5 4 2.726519846545 127.20807234 357.70749856 H 13 7 5 2.093033088007 111.10604930 165.18088487 H 8 7 5 2.075208110092 122.38840466 179.90307893 H 10 3 2 2.088188505306 109.02952272 312.95540485 H 10 3 2 2.088128624952 108.11315389 193.03386736 H 10 3 2 2.099830766880 111.52003395 72.67746030 H 13 7 5 2.079214073078 110.97411230 44.69740240 H 13 7 5 2.095280192265 112.26410558 287.09017705 H 1 2 3 1.931991748114 114.65685729 189.06210780 ------------------------------------------------------------------------------ ___ / \ - 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 ... 4603 Total number of primitive shell pairs ... 19499 Primitive shell pairs kept ... 11801 la=0 lb=0: 1346 shell pairs la=1 lb=0: 1654 shell pairs la=1 lb=1: 536 shell pairs la=2 lb=0: 600 shell pairs la=2 lb=1: 387 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 = 9.66 MB left = 4086.34 MB needed = 0.76 Data fit in memory = YES Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.0 sec) Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 807.428995443113 Eh Diagonalization of the overlap matrix: Smallest eigenvalue ... 7.090e-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 ... 103834 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 1.2 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 -639.8843769630600491 0.00e+00 2.35e-04 5.58e-03 2.26e-02 0.700 2.0 2 -639.8854576670312326 -1.08e-03 2.10e-04 5.03e-03 1.75e-02 0.700 1.7 ***Turning on AO-DIIS*** 3 -639.8862741928353444 -8.17e-04 1.58e-04 3.78e-03 1.27e-02 0.700 1.7 4 -639.8868460626224532 -5.72e-04 3.83e-04 9.07e-03 9.01e-03 0.000 1.8 *** Initializing SOSCF *** ---------------------------------------S-O-S-C-F-------------------------------------- Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec) -------------------------------------------------------------------------------------- 5 -639.8881835263766789 -1.34e-03 2.10e-05 5.94e-04 3.62e-04 1.6 *** Restarting incremental Fock matrix formation *** 6 -639.8881839845055310 -4.58e-07 3.58e-05 1.20e-03 2.03e-04 1.7 7 -639.8881784813950162 5.50e-06 2.72e-05 8.48e-04 5.87e-04 1.5 8 -639.8881848666933365 -6.39e-06 1.31e-05 3.66e-04 6.73e-05 1.6 9 -639.8881843642216154 5.02e-07 9.63e-06 3.18e-04 1.29e-04 1.5 10 -639.8881849787960618 -6.15e-07 5.30e-06 1.52e-04 2.35e-05 1.5 11 -639.8881849108743154 6.79e-08 3.56e-06 9.87e-05 3.66e-05 1.5 12 -639.8881849953538676 -8.45e-08 1.69e-06 5.34e-05 7.94e-06 1.4 13 -639.8881849843080545 1.10e-08 1.14e-06 3.56e-05 1.68e-05 1.2 14 -639.8881849946587863 -1.04e-08 4.05e-07 1.42e-05 1.84e-06 1.2 *** Gradient check signals convergence *** ***************************************************** * SUCCESS * * SCF CONVERGED AFTER 14 CYCLES * ***************************************************** **** ENERGY FILE WAS UPDATED (orca.en.tmp) **** ---------------- TOTAL SCF ENERGY ---------------- Total Energy : -639.88818499886884 Eh -17412.24274 eV Components: Nuclear Repulsion : 807.42899544311263 Eh 21971.25996 eV Electronic Energy : -1447.31718044198146 Eh -39383.50270 eV One Electron Energy: -2472.72862976494389 Eh -67286.36679 eV Two Electron Energy: 1025.41144932296243 Eh 27902.86409 eV Virial components: Potential Energy : -1273.80954984094251 Eh -34662.12004 eV Kinetic Energy : 633.92136484207367 Eh 17249.87730 eV Virial Ratio : 2.00941255570126 DFT components: N(Alpha) : 47.000023388304 electrons N(Beta) : 47.000023388304 electrons N(Total) : 94.000046776607 electrons E(X) : -81.802123519600 Eh E(C) : -3.209298246675 Eh E(XC) : -85.011421766275 Eh --------------- SCF CONVERGENCE --------------- Last Energy change ... 1.0351e-08 Tolerance : 1.0000e-08 Last MAX-Density change ... 1.4221e-05 Tolerance : 1.0000e-07 Last RMS-Density change ... 4.0540e-07 Tolerance : 5.0000e-09 Last DIIS Error ... 3.6235e-04 Tolerance : 5.0000e-07 Last Orbital Gradient ... 1.8431e-06 Tolerance : 1.0000e-05 Last Orbital Rotation ... 6.4897e-06 Tolerance : 1.0000e-05 Total SCF time: 0 days 0 hours 0 min 23 sec Finished LeanSCF after 23.2 sec Maximum memory used throughout the entire LEANSCF-calculation: 24.6 MB ------------------------------------------------------------------------------- DFT DISPERSION CORRECTION DFTD4 V3.4.0 ------------------------------------------------------------------------------- ------------------------- ---------------- Dispersion correction -0.025531166 ------------------------- ---------------- ------------------------- -------------------- FINAL SINGLE POINT ENERGY -639.913716164374 ------------------------- -------------------- ------------------------------------------------------------------------------ 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 ( 8.9 sec) Dispersion correction ... done ( 0.0 sec) ------------------- DISPERSION GRADIENT ------------------- 1 N : 0.000336699 0.000226756 -0.000043638 2 C : 0.000401113 -0.000082705 -0.000042319 3 N : 0.000211910 -0.000327886 -0.000085080 4 C : 0.000254715 0.000408306 -0.000012850 5 C : -0.000322548 0.000009934 0.000022312 6 C : -0.000643710 -0.000023346 0.000063402 7 N : -0.000324503 -0.000012221 0.000032337 8 C : 0.000173762 -0.000095658 -0.000037265 9 N : -0.000407016 -0.000297654 -0.000000162 10 C : 0.000120270 -0.000523953 -0.000013032 11 O : 0.000442518 -0.000092117 -0.000028081 12 O : 0.000237670 0.000476070 -0.000000869 13 C : -0.000396344 0.000368823 0.000091655 14 H : -0.000078473 0.000076041 0.000011025 15 H : -0.000089017 -0.000055357 0.000005878 16 H : 0.000034743 -0.000094898 -0.000018515 17 H : 0.000014716 -0.000128000 -0.000017520 18 H : 0.000036810 -0.000125709 0.000035435 19 H : -0.000081539 0.000099995 -0.000003186 20 H : -0.000087944 0.000090701 0.000059097 21 H : 0.000166169 0.000102876 -0.000018625 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 ... 0.0016956403 RMS gradient ... 0.0002136306 MAX gradient ... 0.0006437105 ------------------ CARTESIAN GRADIENT ------------------ 1 N : 0.004617376 0.000418532 0.000612936 2 C : -0.003929665 0.001861367 0.003715896 3 N : -0.000021039 -0.001684246 -0.010359770 4 C : -0.000792623 -0.004754880 0.001044257 5 C : -0.003135461 -0.002307202 -0.000777124 6 C : -0.003919057 0.000213187 0.004710897 7 N : 0.006348731 0.005959697 -0.000525066 8 C : 0.003568779 0.002016785 -0.000131175 9 N : 0.001264049 0.000790596 -0.000408582 10 C : 0.000200298 0.003313241 0.004008070 11 O : -0.000785739 -0.000415248 0.001528399 12 O : -0.000916497 0.001242630 0.001015234 13 C : 0.003704173 -0.010353447 -0.002682517 14 H : -0.001423149 0.003945596 -0.000249083 15 H : 0.000366806 -0.002173554 -0.000168179 16 H : -0.000216649 -0.000251250 -0.000667625 17 H : -0.000053445 -0.000164892 -0.000867486 18 H : 0.000234691 -0.000272828 0.000475574 19 H : -0.003045134 -0.000384989 0.004404254 20 H : -0.000487690 0.003090587 -0.001733871 21 H : -0.001578755 -0.000089681 -0.002945041 Difference to translation invariance: : 0.0000000000 -0.0000000000 -0.0000000000 Difference to rotation invariance: : -0.0000828456 0.0000133395 -0.0001676387 Norm of the Cartesian gradient ... 0.0240104027 RMS gradient ... 0.0030250264 MAX gradient ... 0.0103597701 ------- TIMINGS ------- Total SCF gradient time .... 11.524 sec Densities .... 0.001 sec ( 0.0%) One electron gradient .... 0.424 sec ( 3.7%) RI-J Coulomb gradient .... 2.132 sec ( 18.5%) XC gradient .... 8.934 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 .... -639.913716164 Eh Current gradient norm .... 0.024010403 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 .... 0.955888179 Lowest eigenvalues of augmented Hessian: -0.002578231 0.014120112 0.016547510 0.016823830 0.016940638 Length of the computed step .... 0.307285744 The final length of the internal step .... 0.307285744 Converting the step to Cartesian space: Initial RMS(Int)= 0.0299880180 Transforming coordinates: Iter 0: RMS(Cart)= 0.0362269484 RMS(Int)= 0.8623896404 Iter 5: RMS(Cart)= 0.0000000072 RMS(Int)= 0.0000000059 done Storing new coordinates .... done The predicted energy change is .... -0.001410839 Previously predicted energy change .... -0.004648365 Actually observed energy change .... -0.005192460 Ratio of predicted to observed change .... 1.117050757 New trust radius .... 0.675000000 .--------------------. ----------------------|Geometry convergence|------------------------- Item value Tolerance Converged --------------------------------------------------------------------- Energy change -0.0051924597 0.0000050000 NO RMS gradient 0.0016505568 0.0001000000 NO MAX gradient 0.0050544043 0.0003000000 NO RMS step 0.0299880180 0.0020000000 NO MAX step 0.1132332491 0.0040000000 NO ------------------------------------------------------------------------- ........................................................ Max(Bonds) 0.0089 Max(Angles) 1.96 Max(Dihed) 6.49 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) 1.4035 -0.001771 -0.0010 1.4025 2. B(N 2,C 1) 1.4037 -0.001492 -0.0017 1.4020 3. B(C 3,N 0) 1.4131 -0.000436 -0.0016 1.4115 4. B(C 4,C 3) 1.4395 -0.002225 0.0021 1.4415 5. B(C 5,C 4) 1.3950 -0.002103 0.0017 1.3966 6. B(C 5,N 2) 1.3830 -0.001491 -0.0014 1.3817 7. B(N 6,C 4) 1.3807 -0.005054 0.0042 1.3849 8. B(C 7,N 6) 1.3674 -0.000022 -0.0022 1.3652 9. B(N 8,C 7) 1.3335 -0.002350 0.0003 1.3338 10. B(N 8,C 5) 1.3557 -0.004709 0.0028 1.3586 11. B(C 9,N 2) 1.4544 -0.002326 0.0020 1.4564 12. B(O 10,C 1) 1.2235 -0.000543 0.0005 1.2239 13. B(O 11,C 3) 1.2315 0.001333 0.0000 1.2315 14. B(C 12,N 6) 1.4428 -0.002760 0.0089 1.4517 15. B(H 13,C 12) 1.1076 0.001195 0.0004 1.1080 16. B(H 14,C 7) 1.0982 -0.000117 0.0007 1.0988 17. B(H 15,C 9) 1.1050 0.000317 -0.0001 1.1049 18. B(H 16,C 9) 1.1050 0.000351 -0.0001 1.1049 19. B(H 17,C 9) 1.1112 0.000569 -0.0001 1.1111 20. B(H 18,C 12) 1.1003 -0.004094 0.0041 1.1044 21. B(H 19,C 12) 1.1088 -0.000600 -0.0008 1.1080 22. B(H 20,N 0) 1.0224 -0.001069 0.0013 1.0237 23. A(C 1,N 0,C 3) 129.27 -0.002977 1.58 130.85 24. A(C 3,N 0,H 20) 115.97 0.001007 -0.63 115.33 25. A(C 1,N 0,H 20) 114.66 0.001994 -0.99 113.66 26. A(N 0,C 1,N 2) 115.53 0.001804 -0.76 114.77 27. A(N 0,C 1,O 10) 122.17 -0.000144 0.23 122.40 28. A(N 2,C 1,O 10) 122.28 -0.001666 0.56 122.85 29. A(C 1,N 2,C 9) 117.78 -0.000210 0.64 118.41 30. A(C 5,N 2,C 9) 120.23 -0.000314 0.86 121.08 31. A(C 1,N 2,C 5) 118.86 -0.000178 1.02 119.88 32. A(N 0,C 3,C 4) 109.63 0.001323 -0.52 109.11 33. A(C 4,C 3,O 11) 127.88 -0.001846 0.43 128.31 34. A(N 0,C 3,O 11) 122.48 0.000522 0.10 122.58 35. A(C 3,C 4,N 6) 131.06 -0.001463 0.26 131.33 36. A(C 3,C 4,C 5) 123.58 0.000622 -0.08 123.51 37. A(C 5,C 4,N 6) 105.35 0.000841 -0.18 105.17 38. A(N 2,C 5,C 4) 121.80 -0.000888 0.01 121.81 39. A(C 4,C 5,N 8) 111.70 0.001463 -0.02 111.68 40. A(N 2,C 5,N 8) 126.48 -0.000580 0.03 126.51 41. A(C 7,N 6,C 12) 127.28 -0.001408 0.67 127.95 42. A(C 4,N 6,C 12) 127.21 0.003473 -0.80 126.41 43. A(C 4,N 6,C 7) 105.46 -0.002057 0.12 105.58 44. A(N 6,C 7,N 8) 113.81 0.001725 0.06 113.88 45. A(N 8,C 7,H 14) 123.80 -0.003154 0.68 124.48 46. A(N 6,C 7,H 14) 122.39 0.001430 -0.74 121.65 47. A(C 5,N 8,C 7) 103.68 -0.001971 0.02 103.70 48. A(H 16,C 9,H 17) 109.44 -0.000024 0.00 109.44 49. A(H 15,C 9,H 17) 108.45 0.000390 -0.18 108.27 50. A(N 2,C 9,H 17) 111.52 0.000468 -0.25 111.27 51. A(H 15,C 9,H 16) 110.29 -0.000569 0.50 110.79 52. A(N 2,C 9,H 16) 108.11 -0.000353 -0.04 108.07 53. A(N 2,C 9,H 15) 109.03 0.000074 -0.02 109.01 54. A(N 6,C 12,H 18) 110.97 0.002648 -0.57 110.41 55. A(N 6,C 12,H 13) 111.11 0.004667 -1.84 109.26 56. A(H 18,C 12,H 19) 105.36 -0.004492 1.96 107.31 57. A(H 13,C 12,H 19) 108.66 -0.002556 0.49 109.15 58. A(N 6,C 12,H 19) 112.26 0.002832 -0.94 111.32 59. A(H 13,C 12,H 18) 108.24 -0.003895 1.41 109.65 60. D(O 10,C 1,N 0,C 3) -168.46 0.000992 -3.89 -172.35 61. D(N 2,C 1,N 0,C 3) 13.02 0.001291 -4.60 8.42 62. D(O 10,C 1,N 0,H 20) 7.58 0.001508 -5.78 1.81 63. D(N 2,C 1,N 0,H 20) -170.94 0.001807 -6.49 -177.43 64. D(C 9,N 2,C 1,N 0) -172.99 0.000553 -1.49 -174.49 65. D(C 9,N 2,C 1,O 10) 8.48 0.000827 -2.19 6.29 66. D(C 5,N 2,C 1,O 10) 168.52 -0.001388 3.92 172.45 67. D(C 5,N 2,C 1,N 0) -12.96 -0.001663 4.62 -8.33 68. D(O 11,C 3,N 0,H 20) -2.21 -0.001004 3.79 1.58 69. D(O 11,C 3,N 0,C 1) 173.79 -0.000453 1.88 175.67 70. D(C 4,C 3,N 0,C 1) -6.54 -0.000521 2.26 -4.28 71. D(C 4,C 3,N 0,H 20) 177.46 -0.001072 4.17 181.63 72. D(N 6,C 4,C 3,N 0) -179.63 0.000027 -0.23 -179.86 73. D(C 5,C 4,C 3,O 11) -179.83 0.000117 -0.05 -179.88 74. D(C 5,C 4,C 3,N 0) 0.52 0.000179 -0.45 0.07 75. D(N 6,C 4,C 3,O 11) 0.01 -0.000035 0.18 0.19 76. D(N 8,C 5,C 4,N 6) 0.06 -0.000000 0.07 0.13 77. D(N 2,C 5,C 4,N 6) 178.20 -0.000152 0.59 178.79 78. D(N 2,C 5,C 4,C 3) -1.92 -0.000273 0.77 -1.16 79. D(N 8,C 5,N 2,C 9) -14.14 -0.001527 4.04 -10.10 80. D(N 8,C 5,N 2,C 1) -173.68 0.000722 -2.09 -175.77 81. D(N 8,C 5,C 4,C 3) 179.94 -0.000122 0.25 180.18 82. D(C 4,C 5,N 2,C 9) 168.01 -0.001390 3.43 171.44 83. D(C 4,C 5,N 2,C 1) 8.47 0.000859 -2.70 5.77 84. D(C 12,N 6,C 4,C 5) 177.57 0.000066 -0.08 177.49 85. D(C 12,N 6,C 4,C 3) -2.29 0.000197 -0.27 -2.57 86. D(C 7,N 6,C 4,C 5) 0.15 -0.000027 -0.12 0.03 87. D(C 7,N 6,C 4,C 3) -179.71 0.000103 -0.32 -180.03 88. D(H 14,C 7,N 6,C 4) 179.90 0.000057 0.10 180.00 89. D(N 8,C 7,N 6,C 12) -177.75 -0.000218 0.15 -177.60 90. D(N 8,C 7,N 6,C 4) -0.33 0.000042 0.14 -0.20 91. D(H 14,C 7,N 6,C 12) 2.49 -0.000204 0.11 2.59 92. D(C 5,N 8,C 7,H 14) -179.88 -0.000046 -0.06 -179.94 93. D(C 5,N 8,C 7,N 6) 0.36 -0.000044 -0.10 0.27 94. D(C 7,N 8,C 5,C 4) -0.25 0.000028 0.02 -0.24 95. D(C 7,N 8,C 5,N 2) -178.28 0.000192 -0.54 -178.82 96. D(H 17,C 9,N 2,C 1) 72.68 -0.000555 2.39 75.07 97. D(H 16,C 9,N 2,C 5) 33.28 0.001690 -4.12 29.15 98. D(H 16,C 9,N 2,C 1) -166.97 -0.000529 2.21 -164.75 99. D(H 15,C 9,N 2,C 5) 153.20 0.000840 -3.56 149.64 100. D(H 15,C 9,N 2,C 1) -47.04 -0.001379 2.78 -44.26 101. D(H 19,C 12,N 6,C 4) -72.91 0.001582 -1.19 -74.10 102. D(H 18,C 12,N 6,C 7) -138.43 -0.000348 0.33 -138.10 103. D(H 18,C 12,N 6,C 4) 44.70 -0.000489 0.31 45.01 104. D(H 13,C 12,N 6,C 7) -17.95 -0.000355 0.43 -17.52 105. D(H 13,C 12,N 6,C 4) 165.18 -0.000496 0.41 165.59 ---------------------------------------------------------------------------- Geometry step timings: Preparation and reading OPT file: 0.000 s ( 0.465 %) Internal coordinates : 0.000 s ( 0.588 %) B/P matrices and projection : 0.004 s (58.563 %) Hessian update/contruction : 0.000 s ( 6.689 %) Making the step : 0.001 s (17.064 %) Converting the step to Cartesian: 0.000 s ( 2.679 %) Storing new data : 0.000 s ( 0.867 %) Checking convergence : 0.000 s ( 1.068 %) Final printing : 0.001 s (11.985 %) Total time : 0.006 s Time for energy+gradient : 36.223 s Time for complete geometry iter : 36.262 s ************************************************************* * GEOMETRY OPTIMIZATION CYCLE 4 * ************************************************************* --------------------------------- CARTESIAN COORDINATES (ANGSTROEM) --------------------------------- N 1.479050 0.618632 -0.195608 C 1.690702 -0.766829 -0.240990 N 0.519958 -1.538246 -0.243091 C 0.297818 1.364210 0.004958 C -0.821794 0.459617 0.082361 C -0.700776 -0.927707 -0.026612 N -2.174672 0.692200 0.265431 C -2.763150 -0.539588 0.255310 N -1.906029 -1.545967 0.077754 C 0.651932 -2.986771 -0.168414 O 2.810447 -1.258432 -0.291312 O 0.295012 2.592597 0.092144 C -2.805780 1.981408 0.482492 H -3.899217 1.881265 0.333946 H -3.847912 -0.661359 0.381266 H 1.453325 -3.311228 -0.856448 H -0.316584 -3.434328 -0.455637 H 0.920557 -3.314620 0.858681 H -2.402991 2.730361 -0.222104 H -2.612830 2.355795 1.507331 H 2.341893 1.167877 -0.238256 ---------------------------- CARTESIAN COORDINATES (A.U.) ---------------------------- NO LB ZA FRAG MASS X Y Z 0 N 7.0000 0 14.007 2.794999 1.169044 -0.369646 1 C 6.0000 0 12.011 3.194963 -1.449096 -0.455406 2 N 7.0000 0 14.007 0.982577 -2.906863 -0.459376 3 C 6.0000 0 12.011 0.562795 2.577982 0.009368 4 C 6.0000 0 12.011 -1.552965 0.868550 0.155640 5 C 6.0000 0 12.011 -1.324276 -1.753112 -0.050289 6 N 7.0000 0 14.007 -4.109535 1.308068 0.501592 7 C 6.0000 0 12.011 -5.221596 -1.019673 0.482466 8 N 7.0000 0 14.007 -3.601872 -2.921455 0.146934 9 C 6.0000 0 12.011 1.231973 -5.644179 -0.318257 10 O 8.0000 0 15.999 5.310974 -2.378093 -0.550500 11 O 8.0000 0 15.999 0.557492 4.899297 0.174127 12 C 6.0000 0 12.011 -5.302157 3.744319 0.911779 13 H 1.0000 0 1.008 -7.368453 3.555075 0.631066 14 H 1.0000 0 1.008 -7.271500 -1.249786 0.720488 15 H 1.0000 0 1.008 2.746386 -6.257314 -1.618452 16 H 1.0000 0 1.008 -0.598258 -6.489940 -0.861029 17 H 1.0000 0 1.008 1.739601 -6.263723 1.622671 18 H 1.0000 0 1.008 -4.540995 5.159635 -0.419715 19 H 1.0000 0 1.008 -4.937533 4.451807 2.848443 20 H 1.0000 0 1.008 4.425537 2.206967 -0.450239 -------------------------------- INTERNAL COORDINATES (ANGSTROEM) -------------------------------- N 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 1.402268203094 0.00000000 0.00000000 N 2 1 0 1.402045246985 114.68486074 0.00000000 C 1 2 3 1.411177233623 130.76405449 8.43898150 C 4 1 2 1.441461237794 109.04005870 355.82513799 C 3 2 1 1.381959590328 119.62332169 351.57067268 N 5 4 1 1.384878710410 131.33624725 180.17348351 C 7 5 4 1.365177606047 105.58021222 180.01210617 N 8 7 5 1.333784802112 113.87740327 359.82652446 C 3 2 1 1.456440627741 118.13014133 185.38085135 O 2 1 3 1.223942475399 122.42927232 179.14432512 O 4 1 2 1.231480388218 122.61423402 175.77508735 C 7 5 4 1.451713158795 126.41279128 357.47832346 H 13 7 5 1.108015768112 109.19013606 165.55597864 H 8 7 5 1.098818893978 121.64739865 180.00463555 H 10 3 2 1.104940102182 109.01645561 315.70471402 H 10 3 2 1.104911348360 108.06544500 195.21971021 H 10 3 2 1.111110955192 111.27004268 75.05399170 H 13 7 5 1.104366880113 110.38372663 44.99183829 H 13 7 5 1.108011221771 111.26359171 285.97249132 H 1 2 3 1.023712600731 113.67364198 182.66485914 --------------------------- INTERNAL COORDINATES (A.U.) --------------------------- N 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 2.649902870153 0.00000000 0.00000000 N 2 1 0 2.649481544167 114.68486074 0.00000000 C 1 2 3 2.666738497972 130.76405449 8.43898150 C 4 1 2 2.723966972094 109.04005870 355.82513799 C 3 2 1 2.611525153865 119.62332169 351.57067268 N 5 4 1 2.617041491374 131.33624725 180.17348351 C 7 5 4 2.579811799590 105.58021222 180.01210617 N 8 7 5 2.520487997578 113.87740327 359.82652446 C 3 2 1 2.752273916747 118.13014133 185.38085135 O 2 1 3 2.312916082177 122.42927232 179.14432512 O 4 1 2 2.327160673026 122.61423402 175.77508735 C 7 5 4 2.743340295132 126.41279128 357.47832346 H 13 7 5 2.093846353799 109.19013606 165.55597864 H 8 7 5 2.076466780397 121.64739865 180.00463555 H 10 3 2 2.088034187511 109.01645561 315.70471402 H 10 3 2 2.087979850662 108.06544500 195.21971021 H 10 3 2 2.099695409713 111.27004268 75.05399170 H 13 7 5 2.086950954786 110.38372663 44.99183829 H 13 7 5 2.093837762459 111.26359171 285.97249132 H 1 2 3 1.934536455227 113.67364198 182.66485914 ------------------------------------------------------------------------------ ___ / \ - 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 ... 4599 Total number of primitive shell pairs ... 19499 Primitive shell pairs kept ... 11792 la=0 lb=0: 1344 shell pairs la=1 lb=0: 1654 shell pairs la=1 lb=1: 536 shell pairs la=2 lb=0: 600 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 = 9.65 MB left = 4086.35 MB needed = 0.76 Data fit in memory = YES Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.0 sec) Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 806.560532532994 Eh Diagonalization of the overlap matrix: Smallest eigenvalue ... 7.141e-04 Time for diagonalization ... 0.006 sec Threshold for overlap eigenvalues ... 1.000e-07 Number of eigenvalues below threshold ... 0 Time for construction of square roots ... 0.002 sec Total time needed ... 0.008 sec ------------------- DFT GRID GENERATION ------------------- General Integration Accuracy IntAcc ... 4.388 Radial Grid Type RadialGrid ... OptM3 with GC (2021) Angular Grid (max. ang.) AngularGrid ... 4 (Lebedev-302) Angular grid pruning method GridPruning ... 4 (adaptive) Weight generation scheme WeightScheme... mBecke (2022) Basis function cutoff BFCut ... 1.0000e-11 Integration weight cutoff WCut ... 1.0000e-14 Partially contracted basis set ... off Rotationally invariant grid construction ... off Angular grids for H and He will be reduced by one unit Total number of grid points ... 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 -639.8858068794687597 0.00e+00 2.02e-04 6.48e-03 2.94e-02 0.700 2.0 2 -639.8869583587010084 -1.15e-03 1.87e-04 6.32e-03 2.28e-02 0.700 1.7 ***Turning on AO-DIIS*** 3 -639.8878385469596424 -8.80e-04 1.43e-04 4.92e-03 1.65e-02 0.700 1.7 4 -639.8884586250275106 -6.20e-04 3.52e-04 1.20e-02 1.17e-02 0.000 1.5 *** Initializing SOSCF *** ---------------------------------------S-O-S-C-F-------------------------------------- Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec) -------------------------------------------------------------------------------------- 5 -639.8899075405350914 -1.45e-03 2.47e-05 6.96e-04 5.01e-04 1.4 *** Restarting incremental Fock matrix formation *** 6 -639.8899073109920437 2.30e-07 6.14e-05 2.04e-03 2.12e-04 1.8 7 -639.8898936599670151 1.37e-05 4.82e-05 1.67e-03 7.17e-04 1.6 8 -639.8899089266288911 -1.53e-05 8.86e-06 2.83e-04 5.47e-05 1.7 9 -639.8899085787376180 3.48e-07 6.55e-06 2.32e-04 1.68e-04 1.5 10 -639.8899089739257988 -3.95e-07 2.90e-06 1.19e-04 1.24e-05 1.5 11 -639.8899089508967108 2.30e-08 1.93e-06 7.94e-05 2.70e-05 1.3 12 -639.8899089824880093 -3.16e-08 7.58e-07 2.84e-05 3.33e-06 1.2 13 -639.8899089770046658 5.48e-09 5.54e-07 1.80e-05 7.84e-06 1.2 **** Energy Check signals convergence **** ***************************************************** * SUCCESS * * SCF CONVERGED AFTER 13 CYCLES * ***************************************************** **** ENERGY FILE WAS UPDATED (orca.en.tmp) **** ---------------- TOTAL SCF ENERGY ---------------- Total Energy : -639.88990898450891 Eh -17412.28965 eV Components: Nuclear Repulsion : 806.56053253299444 Eh 21947.62789 eV Electronic Energy : -1446.45044151750335 Eh -39359.91753 eV One Electron Energy: -2471.00686105798241 Eh -67239.51508 eV Two Electron Energy: 1024.55641954047906 Eh 27879.59755 eV Virial components: Potential Energy : -1273.77031403879118 Eh -34661.05238 eV Kinetic Energy : 633.88040505428216 Eh 17248.76273 eV Virial Ratio : 2.00948050118336 DFT components: N(Alpha) : 47.000025811360 electrons N(Beta) : 47.000025811360 electrons N(Total) : 94.000051622720 electrons E(X) : -81.793368196621 Eh E(C) : -3.208697806920 Eh E(XC) : -85.002066003541 Eh --------------- SCF CONVERGENCE --------------- Last Energy change ... -5.4833e-09 Tolerance : 1.0000e-08 Last MAX-Density change ... 1.8019e-05 Tolerance : 1.0000e-07 Last RMS-Density change ... 5.5431e-07 Tolerance : 5.0000e-09 Last DIIS Error ... 5.0069e-04 Tolerance : 5.0000e-07 Last Orbital Gradient ... 7.8387e-06 Tolerance : 1.0000e-05 Last Orbital Rotation ... 1.1774e-05 Tolerance : 1.0000e-05 Total SCF time: 0 days 0 hours 0 min 21 sec Finished LeanSCF after 21.3 sec Maximum memory used throughout the entire LEANSCF-calculation: 24.6 MB ------------------------------------------------------------------------------- DFT DISPERSION CORRECTION DFTD4 V3.4.0 ------------------------------------------------------------------------------- ------------------------- ---------------- Dispersion correction -0.025496021 ------------------------- ---------------- ------------------------- -------------------- FINAL SINGLE POINT ENERGY -639.915405005961 ------------------------- -------------------- ------------------------------------------------------------------------------ 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 ( 2.2 sec) XC gradient ... done ( 9.1 sec) Dispersion correction ... done ( 0.0 sec) ------------------- DISPERSION GRADIENT ------------------- 1 N : 0.000332862 0.000224429 -0.000045781 2 C : 0.000407639 -0.000081934 -0.000046065 3 N : 0.000214140 -0.000326323 -0.000070927 4 C : 0.000254965 0.000409827 -0.000014527 5 C : -0.000295738 0.000023129 0.000023188 6 C : -0.000589715 -0.000042571 0.000056680 7 N : -0.000334754 -0.000002975 0.000034978 8 C : 0.000099965 -0.000098599 -0.000024844 9 N : -0.000406966 -0.000300641 0.000008316 10 C : 0.000120829 -0.000526989 -0.000017491 11 O : 0.000441018 -0.000088444 -0.000040101 12 O : 0.000238801 0.000475255 -0.000006344 13 C : -0.000395937 0.000370705 0.000085856 14 H : -0.000077730 0.000076462 0.000009992 15 H : -0.000090656 -0.000055507 0.000006302 16 H : 0.000034679 -0.000095089 -0.000019734 17 H : 0.000014794 -0.000128089 -0.000017393 18 H : 0.000035572 -0.000125146 0.000033962 19 H : -0.000081987 0.000099388 -0.000003511 20 H : -0.000088111 0.000091709 0.000057521 21 H : 0.000166331 0.000101400 -0.000010076 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 ... 0.0016685310 RMS gradient ... 0.0002102151 MAX gradient ... 0.0005897153 ------------------ CARTESIAN GRADIENT ------------------ 1 N : -0.003326791 -0.003235261 -0.000356956 2 C : 0.000323706 0.001102298 0.001863070 3 N : -0.000490986 0.002176617 -0.006264930 4 C : 0.002040637 -0.001730702 -0.000188170 5 C : 0.000140676 -0.001828704 -0.000559023 6 C : -0.002946075 -0.000297773 0.002781957 7 N : 0.000458241 0.000727759 0.000241758 8 C : 0.004151146 0.001046690 -0.000415389 9 N : -0.000094288 0.000132706 -0.000193104 10 C : 0.000486352 0.001106900 0.002518376 11 O : 0.000734263 -0.000427534 0.000669960 12 O : -0.000834238 0.001937843 0.000700230 13 C : 0.002802714 -0.001451141 -0.000196067 14 H : -0.001371320 0.000451703 -0.000181692 15 H : -0.000128867 -0.000711305 -0.000030170 16 H : -0.000030747 -0.000071437 -0.000221443 17 H : -0.000295223 0.000142313 -0.000569386 18 H : 0.000388051 -0.000174056 0.000452011 19 H : -0.001027254 0.000516359 0.001100060 20 H : -0.000503377 0.000743935 -0.000733929 21 H : -0.000476620 -0.000157210 -0.000417162 Difference to translation invariance: : -0.0000000000 -0.0000000000 0.0000000000 Difference to rotation invariance: : -0.0000824933 0.0000562668 -0.0001875325 Norm of the Cartesian gradient ... 0.0122128439 RMS gradient ... 0.0015386737 MAX gradient ... 0.0062649305 ------- TIMINGS ------- Total SCF gradient time .... 11.715 sec Densities .... 0.001 sec ( 0.0%) One electron gradient .... 0.455 sec ( 3.9%) RI-J Coulomb gradient .... 2.156 sec ( 18.4%) XC gradient .... 9.073 sec ( 77.4%) 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 .... -639.915405006 Eh Current gradient norm .... 0.012212844 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 .... 0.977552451 Lowest eigenvalues of augmented Hessian: -0.000776094 0.012863798 0.014120641 0.016839938 0.017184887 Length of the computed step .... 0.215530333 The final length of the internal step .... 0.215530333 Converting the step to Cartesian space: Initial RMS(Int)= 0.0210336068 Transforming coordinates: Iter 0: RMS(Cart)= 0.0314610546 RMS(Int)= 1.2255236054 done Storing new coordinates .... done The predicted energy change is .... -0.000406073 Previously predicted energy change .... -0.001410839 Actually observed energy change .... -0.001688842 Ratio of predicted to observed change .... 1.197047369 New trust radius .... 0.700000000 .--------------------. ----------------------|Geometry convergence|------------------------- Item value Tolerance Converged --------------------------------------------------------------------- Energy change -0.0016888416 0.0000050000 NO RMS gradient 0.0008557220 0.0001000000 NO MAX gradient 0.0025140904 0.0003000000 NO RMS step 0.0210336068 0.0020000000 NO MAX step 0.0630038951 0.0040000000 NO ------------------------------------------------------------------------- ........................................................ Max(Bonds) 0.0029 Max(Angles) 0.82 Max(Dihed) 3.61 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) 1.4023 -0.002514 0.0029 1.4052 2. B(N 2,C 1) 1.4020 -0.001395 0.0006 1.4026 3. B(C 3,N 0) 1.4112 -0.001653 0.0020 1.4131 4. B(C 4,C 3) 1.4415 -0.001244 0.0019 1.4434 5. B(C 5,C 4) 1.3968 -0.001185 0.0013 1.3982 6. B(C 5,N 2) 1.3820 -0.000394 -0.0010 1.3809 7. B(N 6,C 4) 1.3849 -0.001711 0.0021 1.3870 8. B(C 7,N 6) 1.3652 -0.000866 0.0002 1.3654 9. B(N 8,C 7) 1.3338 -0.001483 0.0011 1.3349 10. B(N 8,C 5) 1.3586 -0.002218 0.0023 1.3609 11. B(C 9,N 2) 1.4564 -0.000840 0.0011 1.4576 12. B(O 10,C 1) 1.2239 0.000816 -0.0005 1.2234 13. B(O 11,C 3) 1.2315 0.001985 -0.0011 1.2303 14. B(C 12,N 6) 1.4517 0.000270 0.0028 1.4545 15. B(H 13,C 12) 1.1080 0.001338 -0.0016 1.1064 16. B(H 14,C 7) 1.0988 0.000202 -0.0002 1.0986 17. B(H 15,C 9) 1.1049 0.000138 -0.0001 1.1048 18. B(H 16,C 9) 1.1049 0.000348 -0.0005 1.1044 19. B(H 17,C 9) 1.1111 0.000562 -0.0008 1.1103 20. B(H 18,C 12) 1.1044 -0.000728 0.0001 1.1045 21. B(H 19,C 12) 1.1080 -0.000516 0.0004 1.1084 22. B(H 20,N 0) 1.0237 -0.000468 0.0008 1.0245 23. A(C 1,N 0,C 3) 130.76 0.001648 0.24 131.00 24. A(C 3,N 0,H 20) 115.34 -0.000926 -0.08 115.26 25. A(C 1,N 0,H 20) 113.67 -0.000739 -0.22 113.46 26. A(N 0,C 1,N 2) 114.68 -0.001292 -0.02 114.66 27. A(N 0,C 1,O 10) 122.43 0.000743 -0.05 122.38 28. A(N 2,C 1,O 10) 122.88 0.000550 0.05 122.93 29. A(C 1,N 2,C 9) 118.13 -0.000985 0.75 118.88 30. A(C 5,N 2,C 9) 120.76 -0.000303 0.69 121.44 31. A(C 1,N 2,C 5) 119.62 0.000979 0.42 120.04 32. A(N 0,C 3,C 4) 109.04 -0.000754 0.01 109.05 33. A(C 4,C 3,O 11) 128.35 -0.000664 0.19 128.53 34. A(N 0,C 3,O 11) 122.61 0.001418 -0.22 122.40 35. A(C 3,C 4,N 6) 131.34 -0.000717 0.20 131.53 36. A(C 3,C 4,C 5) 123.49 0.000408 -0.09 123.40 37. A(C 5,C 4,N 6) 105.17 0.000309 -0.11 105.06 38. A(N 2,C 5,C 4) 121.84 -0.001083 0.11 121.95 39. A(C 4,C 5,N 8) 111.66 0.000897 -0.08 111.58 40. A(N 2,C 5,N 8) 126.49 0.000185 -0.02 126.46 41. A(C 7,N 6,C 12) 127.95 0.000107 0.22 128.17 42. A(C 4,N 6,C 12) 126.41 0.001399 -0.44 125.97 43. A(C 4,N 6,C 7) 105.58 -0.001506 0.22 105.80 44. A(N 6,C 7,N 8) 113.88 0.001776 -0.20 113.68 45. A(N 8,C 7,H 14) 124.47 -0.001611 0.44 124.92 46. A(N 6,C 7,H 14) 121.65 -0.000165 -0.24 121.41 47. A(C 5,N 8,C 7) 103.71 -0.001476 0.17 103.88 48. A(H 16,C 9,H 17) 109.43 0.000249 -0.10 109.33 49. A(H 15,C 9,H 17) 108.28 0.000126 -0.08 108.19 50. A(N 2,C 9,H 17) 111.27 0.000246 -0.16 111.11 51. A(H 15,C 9,H 16) 110.79 -0.000084 0.25 111.04 52. A(N 2,C 9,H 16) 108.07 -0.000583 0.10 108.16 53. A(N 2,C 9,H 15) 109.02 0.000048 0.00 109.02 54. A(N 6,C 12,H 18) 110.38 0.001740 -0.55 109.83 55. A(N 6,C 12,H 13) 109.19 0.000237 -0.59 108.60 56. A(H 18,C 12,H 19) 107.30 -0.001326 0.82 108.12 57. A(H 13,C 12,H 19) 109.05 -0.000780 0.27 109.32 58. A(N 6,C 12,H 19) 111.26 0.001072 -0.51 110.75 59. A(H 13,C 12,H 18) 109.61 -0.001020 0.60 110.22 60. D(O 10,C 1,N 0,C 3) -172.42 0.000709 -3.28 -175.70 61. D(N 2,C 1,N 0,C 3) 8.44 0.000608 -3.12 5.32 62. D(O 10,C 1,N 0,H 20) 1.81 0.000409 -2.62 -0.81 63. D(N 2,C 1,N 0,H 20) -177.34 0.000307 -2.45 -179.79 64. D(C 9,N 2,C 1,N 0) -174.62 0.000706 -2.12 -176.74 65. D(C 9,N 2,C 1,O 10) 6.24 0.000603 -1.96 4.28 66. D(C 5,N 2,C 1,O 10) 172.43 -0.000855 3.56 175.99 67. D(C 5,N 2,C 1,N 0) -8.43 -0.000751 3.40 -5.03 68. D(O 11,C 3,N 0,H 20) 1.63 -0.000207 1.55 3.18 69. D(O 11,C 3,N 0,C 1) 175.78 -0.000500 2.20 177.98 70. D(C 4,C 3,N 0,C 1) -4.17 -0.000221 1.21 -2.97 71. D(C 4,C 3,N 0,H 20) -178.32 0.000072 0.56 -177.77 72. D(N 6,C 4,C 3,N 0) -179.83 -0.000277 0.77 -179.05 73. D(C 5,C 4,C 3,O 11) -179.79 0.000152 -0.81 -180.60 74. D(C 5,C 4,C 3,N 0) 0.16 -0.000146 0.26 0.42 75. D(N 6,C 4,C 3,O 11) 0.23 0.000021 -0.30 -0.07 76. D(N 8,C 5,C 4,N 6) 0.13 0.000062 -0.24 -0.11 77. D(N 2,C 5,C 4,N 6) 178.83 0.000004 -0.01 178.82 78. D(N 2,C 5,C 4,C 3) -1.16 -0.000097 0.39 -0.77 79. D(N 8,C 5,N 2,C 9) -10.08 -0.000998 3.61 -6.47 80. D(N 8,C 5,N 2,C 1) -175.90 0.000587 -2.01 -177.92 81. D(N 8,C 5,C 4,C 3) -179.86 -0.000040 0.16 -179.70 82. D(C 4,C 5,N 2,C 9) 171.41 -0.000938 3.35 174.76 83. D(C 4,C 5,N 2,C 1) 5.59 0.000647 -2.27 3.32 84. D(C 12,N 6,C 4,C 5) 177.49 -0.000086 0.23 177.72 85. D(C 12,N 6,C 4,C 3) -2.52 0.000027 -0.21 -2.74 86. D(C 7,N 6,C 4,C 5) 0.02 -0.000051 0.22 0.24 87. D(C 7,N 6,C 4,C 3) -179.99 0.000062 -0.23 -180.21 88. D(H 14,C 7,N 6,C 4) -180.00 0.000014 -0.04 -180.04 89. D(N 8,C 7,N 6,C 12) -177.59 0.000019 -0.11 -177.70 90. D(N 8,C 7,N 6,C 4) -0.17 0.000026 -0.12 -0.29 91. D(H 14,C 7,N 6,C 12) 2.59 0.000007 -0.03 2.56 92. D(C 5,N 8,C 7,H 14) -179.94 0.000025 -0.10 -180.04 93. D(C 5,N 8,C 7,N 6) 0.24 0.000010 -0.03 0.22 94. D(C 7,N 8,C 5,C 4) -0.22 -0.000041 0.17 -0.06 95. D(C 7,N 8,C 5,N 2) -178.86 0.000038 -0.08 -178.93 96. D(H 17,C 9,N 2,C 1) 75.05 -0.000410 2.18 77.24 97. D(H 16,C 9,N 2,C 5) 29.19 0.000963 -3.55 25.64 98. D(H 16,C 9,N 2,C 1) -164.78 -0.000329 2.02 -162.76 99. D(H 15,C 9,N 2,C 5) 149.68 0.000544 -3.19 146.49 100. D(H 15,C 9,N 2,C 1) -44.30 -0.000747 2.38 -41.91 101. D(H 19,C 12,N 6,C 4) -74.03 -0.000123 -0.18 -74.20 102. D(H 18,C 12,N 6,C 7) -138.10 -0.000031 0.17 -137.93 103. D(H 18,C 12,N 6,C 4) 44.99 0.000039 0.16 45.15 104. D(H 13,C 12,N 6,C 7) -17.54 -0.000055 0.17 -17.37 105. D(H 13,C 12,N 6,C 4) 165.56 0.000015 0.16 165.72 ---------------------------------------------------------------------------- Geometry step timings: Preparation and reading OPT file: 0.000 s ( 0.819 %) Internal coordinates : 0.000 s ( 1.004 %) B/P matrices and projection : 0.001 s (36.212 %) Hessian update/contruction : 0.000 s (10.248 %) Making the step : 0.001 s (26.466 %) Converting the step to Cartesian: 0.000 s ( 3.988 %) Storing new data : 0.000 s ( 1.241 %) Checking convergence : 0.000 s ( 1.690 %) Final printing : 0.001 s (18.251 %) Total time : 0.004 s Time for energy+gradient : 34.789 s Time for complete geometry iter : 34.823 s ************************************************************* * GEOMETRY OPTIMIZATION CYCLE 5 * ************************************************************* --------------------------------- CARTESIAN COORDINATES (ANGSTROEM) --------------------------------- N 1.480970 0.621312 -0.175899 C 1.694399 -0.765993 -0.235895 N 0.525305 -1.539998 -0.192748 C 0.298188 1.368763 0.019570 C -0.821921 0.462328 0.101965 C -0.696557 -0.927225 0.006273 N -2.179620 0.691177 0.269365 C -2.767248 -0.541217 0.269287 N -1.903922 -1.546693 0.109600 C 0.651236 -2.992044 -0.177225 O 2.811873 -1.253499 -0.337652 O 0.296721 2.597561 0.081034 C -2.809811 1.987516 0.464154 H -3.899599 1.877050 0.308359 H -3.853253 -0.657649 0.387558 H 1.436833 -3.292944 -0.893453 H -0.325840 -3.425300 -0.455237 H 0.942107 -3.357449 0.830051 H -2.394049 2.717702 -0.252721 H -2.622237 2.365409 1.489113 H 2.345384 1.170079 -0.212300 ---------------------------- CARTESIAN COORDINATES (A.U.) ---------------------------- NO LB ZA FRAG MASS X Y Z 0 N 7.0000 0 14.007 2.798627 1.174110 -0.332400 1 C 6.0000 0 12.011 3.201951 -1.447517 -0.445776 2 N 7.0000 0 14.007 0.992682 -2.910175 -0.364241 3 C 6.0000 0 12.011 0.563494 2.586587 0.036982 4 C 6.0000 0 12.011 -1.553206 0.873673 0.192686 5 C 6.0000 0 12.011 -1.316301 -1.752201 0.011854 6 N 7.0000 0 14.007 -4.118885 1.306136 0.509026 7 C 6.0000 0 12.011 -5.229341 -1.022752 0.508878 8 N 7.0000 0 14.007 -3.597890 -2.922825 0.207115 9 C 6.0000 0 12.011 1.230657 -5.654145 -0.334907 10 O 8.0000 0 15.999 5.313669 -2.368769 -0.638070 11 O 8.0000 0 15.999 0.560721 4.908679 0.153132 12 C 6.0000 0 12.011 -5.309772 3.755861 0.877123 13 H 1.0000 0 1.008 -7.369174 3.547110 0.582715 14 H 1.0000 0 1.008 -7.281593 -1.242777 0.732379 15 H 1.0000 0 1.008 2.715222 -6.222762 -1.688382 16 H 1.0000 0 1.008 -0.615749 -6.472878 -0.860273 17 H 1.0000 0 1.008 1.780324 -6.344659 1.568570 18 H 1.0000 0 1.008 -4.524097 5.135712 -0.477574 19 H 1.0000 0 1.008 -4.955310 4.469975 2.814016 20 H 1.0000 0 1.008 4.432134 2.211128 -0.401188 -------------------------------- INTERNAL COORDINATES (ANGSTROEM) -------------------------------- N 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 1.404908347165 0.00000000 0.00000000 N 2 1 0 1.402757398699 114.64124181 0.00000000 C 1 2 3 1.412749747759 130.96078453 5.34605513 C 4 1 2 1.443280203218 108.98822380 357.05894909 C 3 2 1 1.381319973046 119.79332385 354.96506281 N 5 4 1 1.386990068975 131.52614883 180.92592461 C 7 5 4 1.365321512213 105.80508557 179.79206386 N 8 7 5 1.334845621262 113.67574463 359.70267304 C 3 2 1 1.457579621028 118.55493988 183.23968751 O 2 1 3 1.223422660467 122.39799174 178.96689900 O 4 1 2 1.230335260601 122.43376604 177.98286952 C 7 5 4 1.454501831780 125.96830092 357.26794128 H 13 7 5 1.106396631188 108.59770060 165.72798471 H 8 7 5 1.098613703851 121.40686966 179.95844588 H 10 3 2 1.104847251944 109.01643426 318.09276632 H 10 3 2 1.104390435167 108.16139692 197.24615088 H 10 3 2 1.110284722439 111.10976542 77.23896730 H 13 7 5 1.104508400574 109.82785018 45.15015796 H 13 7 5 1.108390331938 110.75563552 285.78983737 H 1 2 3 1.024539818166 113.52939732 180.22496249 --------------------------- INTERNAL COORDINATES (A.U.) --------------------------- N 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 2.654892019402 0.00000000 0.00000000 N 2 1 0 2.650827315874 114.64124181 0.00000000 C 1 2 3 2.669710119030 130.96078453 5.34605513 C 4 1 2 2.727404318593 108.98822380 357.05894909 C 3 2 1 2.610316452373 119.79332385 354.96506281 N 5 4 1 2.621031380831 131.52614883 180.92592461 C 7 5 4 2.580083742835 105.80508557 179.79206386 N 8 7 5 2.522492655250 113.67574463 359.70267304 C 3 2 1 2.754426302128 118.55493988 183.23968751 O 2 1 3 2.311933774315 122.39799174 178.96689900 O 4 1 2 2.324996695443 122.43376604 177.98286952 C 7 5 4 2.748610123351 125.96830092 357.26794128 H 13 7 5 2.090786628439 108.59770060 165.72798471 H 8 7 5 2.076079027251 121.40686966 179.95844588 H 10 3 2 2.087858725989 109.01643426 318.09276632 H 10 3 2 2.086995467387 108.16139692 197.24615088 H 10 3 2 2.098134056086 111.10976542 77.23896730 H 13 7 5 2.087218389700 109.82785018 45.15015796 H 13 7 5 2.094554176848 110.75563552 285.78983737 H 1 2 3 1.936099669631 113.52939732 180.22496249 ------------------------------------------------------------------------------ ___ / \ - 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 ... 4596 Total number of primitive shell pairs ... 19499 Primitive shell pairs kept ... 11778 la=0 lb=0: 1342 shell pairs la=1 lb=0: 1654 shell pairs la=1 lb=1: 535 shell pairs la=2 lb=0: 600 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 = 9.65 MB left = 4086.35 MB needed = 0.76 Data fit in memory = YES Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.0 sec) Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 805.814784472529 Eh Diagonalization of the overlap matrix: Smallest eigenvalue ... 7.185e-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 ... 103841 Total number of batches ... 1633 Average number of points per batch ... 63 Average number of grid points per atom ... 4945 Grids setup in 1.2 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 -639.8872014495606209 0.00e+00 1.69e-04 6.09e-03 2.66e-02 0.700 2.1 2 -639.8881087298565262 -9.07e-04 1.57e-04 5.93e-03 2.06e-02 0.700 1.6 ***Turning on AO-DIIS*** 3 -639.8888028281654670 -6.94e-04 1.20e-04 4.61e-03 1.50e-02 0.700 1.6 4 -639.8892922985663745 -4.89e-04 2.93e-04 1.13e-02 1.06e-02 0.000 1.7 *** Initializing SOSCF *** ---------------------------------------S-O-S-C-F-------------------------------------- Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec) -------------------------------------------------------------------------------------- 5 -639.8904342434890395 -1.14e-03 1.83e-05 5.83e-04 3.99e-04 1.7 *** Restarting incremental Fock matrix formation *** 6 -639.8904341999872258 4.35e-08 4.55e-05 1.67e-03 1.74e-04 2.0 7 -639.8904273837746359 6.82e-06 3.54e-05 1.31e-03 5.80e-04 1.5 8 -639.8904350202304840 -7.64e-06 6.47e-06 2.25e-04 3.88e-05 1.5 9 -639.8904348372058166 1.83e-07 4.75e-06 1.57e-04 1.11e-04 1.4 10 -639.8904350426413430 -2.05e-07 1.74e-06 6.17e-05 6.61e-06 1.2 11 -639.8904350352116808 7.43e-09 1.12e-06 3.48e-05 1.40e-05 1.2 **** Energy Check signals convergence **** ***************************************************** * SUCCESS * * SCF CONVERGED AFTER 11 CYCLES * ***************************************************** **** ENERGY FILE WAS UPDATED (orca.en.tmp) **** ---------------- TOTAL SCF ENERGY ---------------- Total Energy : -639.89043504684525 Eh -17412.30396 eV Components: Nuclear Repulsion : 805.81478447252869 Eh 21927.33505 eV Electronic Energy : -1445.70521951937371 Eh -39339.63901 eV One Electron Energy: -2469.53897847529743 Eh -67199.57196 eV Two Electron Energy: 1023.83375895592360 Eh 27859.93295 eV Virial components: Potential Energy : -1273.73782406330884 Eh -34660.16828 eV Kinetic Energy : 633.84738901646369 Eh 17247.86432 eV Virial Ratio : 2.00953391326540 DFT components: N(Alpha) : 47.000025993458 electrons N(Beta) : 47.000025993458 electrons N(Total) : 94.000051986917 electrons E(X) : -81.786527253212 Eh E(C) : -3.208112214443 Eh E(XC) : -84.994639467655 Eh --------------- SCF CONVERGENCE --------------- Last Energy change ... -7.4297e-09 Tolerance : 1.0000e-08 Last MAX-Density change ... 3.4780e-05 Tolerance : 1.0000e-07 Last RMS-Density change ... 1.1243e-06 Tolerance : 5.0000e-09 Last DIIS Error ... 3.9933e-04 Tolerance : 5.0000e-07 Last Orbital Gradient ... 1.4027e-05 Tolerance : 1.0000e-05 Last Orbital Rotation ... 2.3827e-05 Tolerance : 1.0000e-05 Total SCF time: 0 days 0 hours 0 min 18 sec Finished LeanSCF after 18.9 sec Maximum memory used throughout the entire LEANSCF-calculation: 24.7 MB ------------------------------------------------------------------------------- DFT DISPERSION CORRECTION DFTD4 V3.4.0 ------------------------------------------------------------------------------- ------------------------- ---------------- Dispersion correction -0.025467735 ------------------------- ---------------- ------------------------- -------------------- FINAL SINGLE POINT ENERGY -639.915902781550 ------------------------- -------------------- ------------------------------------------------------------------------------ ORCA SCF GRADIENT CALCULATION ------------------------------------------------------------------------------ Nuc. rep. gradient (SHARK) ... done ( 0.0 sec) HCore & Overlap gradient (SHARK) ... done ( 0.4 sec) Split-RIJ-J gradient (SHARK) ... done ( 2.1 sec) XC gradient ... done ( 9.2 sec) Dispersion correction ... done ( 0.0 sec) ------------------- DISPERSION GRADIENT ------------------- 1 N : 0.000334388 0.000224370 -0.000041889 2 C : 0.000411974 -0.000080401 -0.000048626 3 N : 0.000215995 -0.000327952 -0.000057972 4 C : 0.000255859 0.000411113 -0.000012472 5 C : -0.000264702 0.000041696 0.000024968 6 C : -0.000519975 -0.000065590 0.000049389 7 N : -0.000343778 0.000006023 0.000036963 8 C : 0.000005571 -0.000102926 -0.000009376 9 N : -0.000406161 -0.000302747 0.000016585 10 C : 0.000120666 -0.000528982 -0.000024250 11 O : 0.000439581 -0.000086525 -0.000050433 12 O : 0.000238689 0.000474671 -0.000010127 13 C : -0.000395667 0.000371790 0.000078560 14 H : -0.000078021 0.000076565 0.000008337 15 H : -0.000093354 -0.000055786 0.000006610 16 H : 0.000034683 -0.000095128 -0.000021339 17 H : 0.000014681 -0.000128085 -0.000018035 18 H : 0.000034472 -0.000124566 0.000031956 19 H : -0.000082006 0.000099305 -0.000005212 20 H : -0.000088592 0.000092362 0.000055516 21 H : 0.000165696 0.000100795 -0.000009151 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 ... 0.0016419561 RMS gradient ... 0.0002068670 MAX gradient ... 0.0005289824 ------------------ CARTESIAN GRADIENT ------------------ 1 N : -0.003465621 -0.001788642 -0.001726762 2 C : 0.001928610 -0.000086454 0.001806171 3 N : -0.000492971 0.001770732 -0.003500020 4 C : 0.001946867 0.000499059 0.002025240 5 C : 0.000927710 -0.000524794 -0.000655129 6 C : -0.000649277 -0.000350762 0.001088755 7 N : -0.001481376 -0.000663102 -0.000053010 8 C : 0.001161635 0.000274112 0.000102627 9 N : -0.000586662 -0.000303726 0.000051321 10 C : 0.000021619 -0.000433284 0.001308787 11 O : 0.000342068 -0.000023026 -0.000246173 12 O : -0.000363700 0.000651845 -0.000569349 13 C : 0.001142245 0.001999590 -0.000274712 14 H : -0.000272433 -0.000703551 -0.000038665 15 H : -0.000110579 -0.000006449 0.000014558 16 H : -0.000035483 -0.000008168 0.000067685 17 H : -0.000031951 0.000108991 -0.000240343 18 H : 0.000271929 0.000024287 0.000051336 19 H : -0.000305317 -0.000256599 0.000218269 20 H : -0.000206704 -0.000255730 0.000048263 21 H : 0.000259391 0.000075671 0.000521150 Difference to translation invariance: : -0.0000000000 -0.0000000000 0.0000000000 Difference to rotation invariance: : -0.0000927369 0.0000591846 -0.0002114787 Norm of the Cartesian gradient ... 0.0081544173 RMS gradient ... 0.0010273600 MAX gradient ... 0.0035000196 ------- TIMINGS ------- Total SCF gradient time .... 11.778 sec Densities .... 0.001 sec ( 0.0%) One electron gradient .... 0.417 sec ( 3.5%) RI-J Coulomb gradient .... 2.146 sec ( 18.2%) XC gradient .... 9.186 sec ( 78.0%) 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 .... -639.915902782 Eh Current gradient norm .... 0.008154417 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 .... 0.985135289 Lowest eigenvalues of augmented Hessian: -0.000330799 0.008300283 0.014120318 0.016896496 0.017262063 Length of the computed step .... 0.174372266 The final length of the internal step .... 0.174372266 Converting the step to Cartesian space: Initial RMS(Int)= 0.0170169907 Transforming coordinates: Iter 0: RMS(Cart)= 0.0190949673 RMS(Int)= 1.2243699212 done Storing new coordinates .... done The predicted energy change is .... -0.000170429 Previously predicted energy change .... -0.000406073 Actually observed energy change .... -0.000497776 Ratio of predicted to observed change .... 1.225827699 New trust radius .... 0.700000000 .--------------------. ----------------------|Geometry convergence|------------------------- Item value Tolerance Converged --------------------------------------------------------------------- Energy change -0.0004977756 0.0000050000 NO RMS gradient 0.0004138639 0.0001000000 NO MAX gradient 0.0017010172 0.0003000000 NO RMS step 0.0170169907 0.0020000000 NO MAX step 0.0576375162 0.0040000000 NO ------------------------------------------------------------------------- ........................................................ Max(Bonds) 0.0022 Max(Angles) 0.46 Max(Dihed) 3.30 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) 1.4049 -0.000676 0.0022 1.4071 2. B(N 2,C 1) 1.4028 -0.000012 0.0001 1.4029 3. B(C 3,N 0) 1.4127 -0.000837 0.0021 1.4149 4. B(C 4,C 3) 1.4433 0.000140 0.0006 1.4438 5. B(C 5,C 4) 1.3985 0.000003 0.0004 1.3989 6. B(C 5,N 2) 1.3813 0.000360 -0.0010 1.3803 7. B(N 6,C 4) 1.3870 0.000548 0.0001 1.3871 8. B(C 7,N 6) 1.3653 -0.000346 0.0005 1.3658 9. B(N 8,C 7) 1.3348 -0.000158 0.0006 1.3354 10. B(N 8,C 5) 1.3609 0.000191 0.0006 1.3616 11. B(C 9,N 2) 1.4576 0.000336 -0.0001 1.4574 12. B(O 10,C 1) 1.2234 0.000342 -0.0004 1.2230 13. B(O 11,C 3) 1.2303 0.000624 -0.0008 1.2295 14. B(C 12,N 6) 1.4545 0.000534 0.0006 1.4551 15. B(H 13,C 12) 1.1064 0.000346 -0.0012 1.1052 16. B(H 14,C 7) 1.0986 0.000111 -0.0003 1.0983 17. B(H 15,C 9) 1.1048 -0.000065 0.0001 1.1050 18. B(H 16,C 9) 1.1044 0.000044 -0.0003 1.1041 19. B(H 17,C 9) 1.1103 0.000109 -0.0005 1.1098 20. B(H 18,C 12) 1.1045 -0.000428 0.0013 1.1058 21. B(H 19,C 12) 1.1084 -0.000078 0.0003 1.1087 22. B(H 20,N 0) 1.0245 0.000241 -0.0001 1.0244 23. A(C 1,N 0,C 3) 130.96 0.001701 -0.12 130.84 24. A(C 3,N 0,H 20) 115.33 -0.000855 0.11 115.44 25. A(C 1,N 0,H 20) 113.53 -0.000877 0.05 113.58 26. A(N 0,C 1,N 2) 114.64 -0.001256 0.28 114.92 27. A(N 0,C 1,O 10) 122.40 0.000494 -0.09 122.31 28. A(N 2,C 1,O 10) 122.95 0.000758 -0.09 122.86 29. A(C 1,N 2,C 9) 118.55 -0.000447 0.46 119.02 30. A(C 5,N 2,C 9) 121.12 -0.000252 0.41 121.53 31. A(C 1,N 2,C 5) 119.79 0.000609 0.12 119.92 32. A(N 0,C 3,C 4) 108.99 -0.000772 0.20 109.19 33. A(C 4,C 3,O 11) 128.57 0.000046 0.05 128.62 34. A(N 0,C 3,O 11) 122.43 0.000718 -0.22 122.21 35. A(C 3,C 4,N 6) 131.53 -0.000064 0.09 131.62 36. A(C 3,C 4,C 5) 123.41 0.000169 -0.06 123.35 37. A(C 5,C 4,N 6) 105.07 -0.000105 -0.03 105.03 38. A(N 2,C 5,C 4) 122.00 -0.000487 0.11 122.11 39. A(C 4,C 5,N 8) 111.56 0.000151 -0.05 111.51 40. A(N 2,C 5,N 8) 126.42 0.000335 -0.05 126.37 41. A(C 7,N 6,C 12) 128.17 0.000184 0.07 128.24 42. A(C 4,N 6,C 12) 125.97 0.000077 -0.20 125.77 43. A(C 4,N 6,C 7) 105.81 -0.000267 0.14 105.94 44. A(N 6,C 7,N 8) 113.68 0.000539 -0.17 113.51 45. A(N 8,C 7,H 14) 124.92 -0.000267 0.23 125.14 46. A(N 6,C 7,H 14) 121.41 -0.000273 -0.06 121.35 47. A(C 5,N 8,C 7) 103.89 -0.000319 0.12 104.00 48. A(H 16,C 9,H 17) 109.33 0.000199 -0.12 109.21 49. A(H 15,C 9,H 17) 108.19 -0.000024 -0.02 108.18 50. A(N 2,C 9,H 17) 111.11 -0.000004 -0.07 111.04 51. A(H 15,C 9,H 16) 111.04 -0.000018 0.14 111.18 52. A(N 2,C 9,H 16) 108.16 -0.000188 0.07 108.23 53. A(N 2,C 9,H 15) 109.02 0.000035 0.01 109.02 54. A(N 6,C 12,H 18) 109.83 0.000477 -0.36 109.46 55. A(N 6,C 12,H 13) 108.60 -0.001167 0.02 108.62 56. A(H 18,C 12,H 19) 108.13 0.000305 0.18 108.31 57. A(H 13,C 12,H 19) 109.33 0.000122 0.13 109.46 58. A(N 6,C 12,H 19) 110.76 -0.000021 -0.21 110.55 59. A(H 13,C 12,H 18) 110.21 0.000298 0.17 110.38 60. D(O 10,C 1,N 0,C 3) -175.69 0.000277 -2.14 -177.83 61. D(N 2,C 1,N 0,C 3) 5.35 0.000500 -3.30 2.04 62. D(O 10,C 1,N 0,H 20) -0.81 -0.000235 -0.00 -0.81 63. D(N 2,C 1,N 0,H 20) -179.78 -0.000012 -1.17 -180.94 64. D(C 9,N 2,C 1,N 0) -176.76 0.000370 -1.67 -178.43 65. D(C 9,N 2,C 1,O 10) 4.28 0.000598 -2.83 1.45 66. D(C 5,N 2,C 1,O 10) 176.00 -0.000123 1.57 177.58 67. D(C 5,N 2,C 1,N 0) -5.03 -0.000351 2.73 -2.30 68. D(O 11,C 3,N 0,H 20) 3.18 0.000547 -1.70 1.48 69. D(O 11,C 3,N 0,C 1) 177.98 0.000030 0.44 178.42 70. D(C 4,C 3,N 0,C 1) -2.94 -0.000425 2.30 -0.64 71. D(C 4,C 3,N 0,H 20) -177.75 0.000092 0.16 -177.58 72. D(N 6,C 4,C 3,N 0) -179.07 0.000155 -0.63 -179.70 73. D(C 5,C 4,C 3,O 11) 179.41 -0.000304 1.03 180.44 74. D(C 5,C 4,C 3,N 0) 0.41 0.000180 -0.97 -0.56 75. D(N 6,C 4,C 3,O 11) -0.07 -0.000329 1.37 1.30 76. D(N 8,C 5,C 4,N 6) -0.12 -0.000142 0.35 0.23 77. D(N 2,C 5,C 4,N 6) 178.81 -0.000169 0.50 179.31 78. D(N 2,C 5,C 4,C 3) -0.79 -0.000189 0.77 -0.02 79. D(N 8,C 5,N 2,C 9) -6.46 -0.000477 2.97 -3.48 80. D(N 8,C 5,N 2,C 1) -177.97 0.000277 -1.52 -179.48 81. D(N 8,C 5,C 4,C 3) -179.72 -0.000161 0.61 -179.11 82. D(C 4,C 5,N 2,C 9) 174.78 -0.000441 2.79 177.57 83. D(C 4,C 5,N 2,C 1) 3.27 0.000313 -1.70 1.57 84. D(C 12,N 6,C 4,C 5) 177.72 0.000033 -0.16 177.55 85. D(C 12,N 6,C 4,C 3) -2.73 0.000056 -0.46 -3.19 86. D(C 7,N 6,C 4,C 5) 0.24 0.000161 -0.40 -0.16 87. D(C 7,N 6,C 4,C 3) 179.79 0.000184 -0.70 179.10 88. D(H 14,C 7,N 6,C 4) 179.96 -0.000076 0.16 180.11 89. D(N 8,C 7,N 6,C 12) -177.70 -0.000005 0.09 -177.61 90. D(N 8,C 7,N 6,C 4) -0.30 -0.000140 0.31 0.01 91. D(H 14,C 7,N 6,C 12) 2.56 0.000060 -0.06 2.50 92. D(C 5,N 8,C 7,H 14) 179.95 -0.000014 0.06 180.01 93. D(C 5,N 8,C 7,N 6) 0.22 0.000052 -0.08 0.13 94. D(C 7,N 8,C 5,C 4) -0.05 0.000060 -0.17 -0.22 95. D(C 7,N 8,C 5,N 2) -178.93 0.000100 -0.34 -179.27 96. D(H 17,C 9,N 2,C 1) 77.24 -0.000315 1.80 79.03 97. D(H 16,C 9,N 2,C 5) 25.63 0.000465 -2.79 22.84 98. D(H 16,C 9,N 2,C 1) -162.75 -0.000192 1.64 -161.11 99. D(H 15,C 9,N 2,C 5) 146.48 0.000352 -2.58 143.90 100. D(H 15,C 9,N 2,C 1) -41.91 -0.000306 1.85 -40.05 101. D(H 19,C 12,N 6,C 4) -74.21 -0.000453 0.07 -74.14 102. D(H 18,C 12,N 6,C 7) -137.94 0.000048 0.20 -137.74 103. D(H 18,C 12,N 6,C 4) 45.15 0.000216 -0.07 45.08 104. D(H 13,C 12,N 6,C 7) -17.36 -0.000020 0.21 -17.15 105. D(H 13,C 12,N 6,C 4) 165.73 0.000148 -0.06 165.67 ---------------------------------------------------------------------------- Geometry step timings: Preparation and reading OPT file: 0.000 s ( 0.549 %) Internal coordinates : 0.000 s ( 0.566 %) B/P matrices and projection : 0.003 s (59.969 %) Hessian update/contruction : 0.000 s ( 7.166 %) Making the step : 0.001 s (16.938 %) Converting the step to Cartesian: 0.000 s ( 2.006 %) Storing new data : 0.000 s ( 0.840 %) Checking convergence : 0.000 s ( 0.943 %) Final printing : 0.001 s (11.023 %) Total time : 0.006 s Time for energy+gradient : 32.444 s Time for complete geometry iter : 32.476 s ************************************************************* * GEOMETRY OPTIMIZATION CYCLE 6 * ************************************************************* --------------------------------- CARTESIAN COORDINATES (ANGSTROEM) --------------------------------- N 1.484326 0.624526 -0.161472 C 1.694810 -0.764726 -0.230500 N 0.529278 -1.542037 -0.154539 C 0.295416 1.371468 0.009963 C -0.822960 0.463610 0.107142 C -0.693613 -0.927221 0.026314 N -2.181559 0.689735 0.271694 C -2.769222 -0.543128 0.275924 N -1.901490 -1.547421 0.128087 C 0.650324 -2.994153 -0.183381 O 2.810748 -1.251694 -0.345930 O 0.295794 2.599225 0.075322 C -2.811578 1.988356 0.455769 H -3.900114 1.878073 0.299668 H -3.855514 -0.657914 0.390583 H 1.425031 -3.276480 -0.918932 H -0.332206 -3.417308 -0.456604 H 0.954560 -3.388310 0.808425 H -2.389589 2.708801 -0.269299 H -2.621627 2.371850 1.478502 H 2.348145 1.173634 -0.203536 ---------------------------- CARTESIAN COORDINATES (A.U.) ---------------------------- NO LB ZA FRAG MASS X Y Z 0 N 7.0000 0 14.007 2.804970 1.180184 -0.305137 1 C 6.0000 0 12.011 3.202726 -1.445123 -0.435582 2 N 7.0000 0 14.007 1.000191 -2.914028 -0.292036 3 C 6.0000 0 12.011 0.558255 2.591698 0.018826 4 C 6.0000 0 12.011 -1.555169 0.876097 0.202469 5 C 6.0000 0 12.011 -1.310738 -1.752194 0.049727 6 N 7.0000 0 14.007 -4.122550 1.303410 0.513427 7 C 6.0000 0 12.011 -5.233072 -1.026364 0.521421 8 N 7.0000 0 14.007 -3.593295 -2.924202 0.242049 9 C 6.0000 0 12.011 1.228934 -5.658128 -0.346539 10 O 8.0000 0 15.999 5.311545 -2.365358 -0.653713 11 O 8.0000 0 15.999 0.558970 4.911823 0.142339 12 C 6.0000 0 12.011 -5.313113 3.757448 0.861278 13 H 1.0000 0 1.008 -7.370148 3.549044 0.566290 14 H 1.0000 0 1.008 -7.285866 -1.243276 0.738096 15 H 1.0000 0 1.008 2.692918 -6.191650 -1.736530 16 H 1.0000 0 1.008 -0.627779 -6.457777 -0.862856 17 H 1.0000 0 1.008 1.803856 -6.402977 1.527702 18 H 1.0000 0 1.008 -4.515669 5.118892 -0.508901 19 H 1.0000 0 1.008 -4.954158 4.482146 2.793964 20 H 1.0000 0 1.008 4.437350 2.217846 -0.384628 -------------------------------- INTERNAL COORDINATES (ANGSTROEM) -------------------------------- N 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 1.406801664875 0.00000000 0.00000000 N 2 1 0 1.403013285438 114.84522816 0.00000000 C 1 2 3 1.414502947631 130.78144060 2.03813227 C 4 1 2 1.443750000621 109.09857185 359.39476822 C 3 2 1 1.380640640250 119.74838847 357.64749859 N 5 4 1 1.387083864965 131.62094605 180.35001305 C 7 5 4 1.365765956146 105.94141409 179.11678461 N 8 7 5 1.335447201873 113.51075760 0.02423912 C 3 2 1 1.457437129735 118.81213748 181.53979297 O 2 1 3 1.223021095471 122.29985454 180.10039229 O 4 1 2 1.229495506081 122.24203549 178.48997210 C 7 5 4 1.455068549209 125.77415839 356.81810801 H 13 7 5 1.105188185662 108.63466167 165.67403857 H 8 7 5 1.098340973045 121.34714469 180.12364246 H 10 3 2 1.104950174250 109.02515272 319.94464389 H 10 3 2 1.104118147640 108.23058803 198.88684035 H 10 3 2 1.109774062216 111.03599923 79.03374220 H 13 7 5 1.105820375653 109.46776975 45.07611721 H 13 7 5 1.108661971052 110.56268046 285.83772981 H 1 2 3 1.024436631634 113.64994541 179.07561625 --------------------------- INTERNAL COORDINATES (A.U.) --------------------------- N 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 2.658469871358 0.00000000 0.00000000 N 2 1 0 2.651310871732 114.84522816 0.00000000 C 1 2 3 2.673023186646 130.78144060 2.03813227 C 4 1 2 2.728292107022 109.09857185 359.39476822 C 3 2 1 2.609032699434 119.74838847 357.64749859 N 5 4 1 2.621208629566 131.62094605 180.35001305 C 7 5 4 2.580923620149 105.94141409 179.11678461 N 8 7 5 2.523629477851 113.51075760 0.02423912 C 3 2 1 2.754157032607 118.81213748 181.53979297 O 2 1 3 2.311174926449 122.29985454 180.10039229 O 4 1 2 2.323409789381 122.24203549 178.48997210 C 7 5 4 2.749681064088 125.77415839 356.81810801 H 13 7 5 2.088502997347 108.63466167 165.67403857 H 8 7 5 2.075563640719 121.34714469 180.12364246 H 10 3 2 2.088053220962 109.02515272 319.94464389 H 10 3 2 2.086480918531 108.23058803 198.88684035 H 10 3 2 2.097169048117 111.03599923 79.03374220 H 13 7 5 2.089697663294 109.46776975 45.07611721 H 13 7 5 2.095067500381 110.56268046 285.83772981 H 1 2 3 1.935904675346 113.64994541 179.07561625 ------------------------------------------------------------------------------ ___ / \ - 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 ... 4592 Total number of primitive shell pairs ... 19499 Primitive shell pairs kept ... 11764 la=0 lb=0: 1338 shell pairs la=1 lb=0: 1654 shell pairs la=1 lb=1: 535 shell pairs la=2 lb=0: 600 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 = 9.64 MB left = 4086.36 MB needed = 0.76 Data fit in memory = YES Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.0 sec) Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 805.579911536714 Eh Diagonalization of the overlap matrix: Smallest eigenvalue ... 7.192e-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 ... 103839 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: 44.1 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 -639.8894452445714478 0.00e+00 1.57e-04 3.95e-03 1.17e-02 0.700 2.0 2 -639.8897669839426499 -3.22e-04 1.46e-04 3.53e-03 9.04e-03 0.700 1.6 ***Turning on AO-DIIS*** 3 -639.8900132293071010 -2.46e-04 1.13e-04 2.62e-03 6.54e-03 0.700 1.6 4 -639.8901869020911590 -1.74e-04 2.77e-04 6.23e-03 4.63e-03 0.000 1.7 *** Initializing SOSCF *** ---------------------------------------S-O-S-C-F-------------------------------------- Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec) -------------------------------------------------------------------------------------- 5 -639.8905918570193307 -4.05e-04 1.09e-05 2.89e-04 1.88e-04 1.7 *** Restarting incremental Fock matrix formation *** 6 -639.8905919484703873 -9.15e-08 2.19e-05 7.80e-04 7.57e-05 2.0 7 -639.8905906549902056 1.29e-06 1.62e-05 6.35e-04 2.87e-04 1.5 8 -639.8905921545259616 -1.50e-06 3.92e-06 1.61e-04 2.23e-05 1.4 9 -639.8905920919911523 6.25e-08 2.81e-06 1.15e-04 6.04e-05 1.3 10 -639.8905921631313731 -7.11e-08 9.71e-07 2.87e-05 3.96e-06 1.2 11 -639.8905921624408393 6.91e-10 6.24e-07 2.24e-05 1.12e-05 1.2 **** Energy Check signals convergence **** ***************************************************** * SUCCESS * * SCF CONVERGED AFTER 11 CYCLES * ***************************************************** **** ENERGY FILE WAS UPDATED (orca.en.tmp) **** ---------------- TOTAL SCF ENERGY ---------------- Total Energy : -639.89059216457792 Eh -17412.30824 eV Components: Nuclear Repulsion : 805.57991153671389 Eh 21920.94383 eV Electronic Energy : -1445.47050370129182 Eh -39333.25207 eV One Electron Energy: -2469.08174134626688 Eh -67187.12991 eV Two Electron Energy: 1023.61123764497518 Eh 27853.87784 eV Virial components: Potential Energy : -1273.72574900358086 Eh -34659.83970 eV Kinetic Energy : 633.83515683900293 Eh 17247.53147 eV Virial Ratio : 2.00955364381454 DFT components: N(Alpha) : 47.000025885120 electrons N(Beta) : 47.000025885120 electrons N(Total) : 94.000051770241 electrons E(X) : -81.784264812074 Eh E(C) : -3.207927422453 Eh E(XC) : -84.992192234527 Eh --------------- SCF CONVERGENCE --------------- Last Energy change ... -6.9053e-10 Tolerance : 1.0000e-08 Last MAX-Density change ... 2.2375e-05 Tolerance : 1.0000e-07 Last RMS-Density change ... 6.2366e-07 Tolerance : 5.0000e-09 Last DIIS Error ... 1.8789e-04 Tolerance : 5.0000e-07 Last Orbital Gradient ... 1.1248e-05 Tolerance : 1.0000e-05 Last Orbital Rotation ... 1.3791e-05 Tolerance : 1.0000e-05 Total SCF time: 0 days 0 hours 0 min 18 sec Finished LeanSCF after 18.7 sec Maximum memory used throughout the entire LEANSCF-calculation: 24.7 MB ------------------------------------------------------------------------------- DFT DISPERSION CORRECTION DFTD4 V3.4.0 ------------------------------------------------------------------------------- ------------------------- ---------------- Dispersion correction -0.025459331 ------------------------- ---------------- ------------------------- -------------------- FINAL SINGLE POINT ENERGY -639.916051495128 ------------------------- -------------------- ------------------------------------------------------------------------------ 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 ( 9.0 sec) Dispersion correction ... done ( 0.0 sec) ------------------- DISPERSION GRADIENT ------------------- 1 N : 0.000336159 0.000224722 -0.000037375 2 C : 0.000413212 -0.000079532 -0.000050115 3 N : 0.000217341 -0.000329644 -0.000047185 4 C : 0.000255318 0.000411858 -0.000016810 5 C : -0.000252525 0.000049603 0.000025452 6 C : -0.000489990 -0.000075149 0.000046631 7 N : -0.000347066 0.000009151 0.000037704 8 C : -0.000034792 -0.000104819 -0.000002958 9 N : -0.000405162 -0.000303427 0.000021685 10 C : 0.000120340 -0.000529506 -0.000029459 11 O : 0.000439105 -0.000086068 -0.000052702 12 O : 0.000238148 0.000474611 -0.000012560 13 C : -0.000395036 0.000372487 0.000074960 14 H : -0.000078317 0.000076553 0.000007725 15 H : -0.000094630 -0.000055924 0.000006767 16 H : 0.000034945 -0.000095329 -0.000022513 17 H : 0.000014548 -0.000128169 -0.000018514 18 H : 0.000033751 -0.000123910 0.000030385 19 H : -0.000082068 0.000099002 -0.000005760 20 H : -0.000088809 0.000092650 0.000054716 21 H : 0.000165531 0.000100838 -0.000010073 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 ... 0.0016333176 RMS gradient ... 0.0002057787 MAX gradient ... 0.0005295057 ------------------ CARTESIAN GRADIENT ------------------ 1 N : -0.001046627 0.000085094 -0.000022687 2 C : 0.001531503 -0.000736292 -0.000873232 3 N : -0.000190365 0.000306202 -0.000535737 4 C : 0.000090454 0.001632008 -0.002276472 5 C : 0.000556619 0.000385473 0.000024146 6 C : 0.000897998 -0.000278774 0.000868110 7 N : -0.001056287 -0.000968465 0.000633141 8 C : -0.000887626 -0.000172699 -0.000148917 9 N : -0.000390380 -0.000258609 -0.000155236 10 C : -0.000366193 -0.000772597 0.000379572 11 O : -0.000273702 0.000280508 0.000497606 12 O : 0.000314005 -0.000645380 0.000985337 13 C : -0.000546007 0.002031327 0.000270775 14 H : 0.000422568 -0.000747787 0.000068978 15 H : -0.000018352 0.000277040 -0.000027173 16 H : -0.000016805 0.000074793 0.000115801 17 H : 0.000149762 0.000032534 -0.000019686 18 H : 0.000070956 0.000128436 -0.000138408 19 H : 0.000404064 -0.000234937 -0.000613948 20 H : 0.000010531 -0.000513384 0.000362833 21 H : 0.000343883 0.000095510 0.000605195 Difference to translation invariance: : -0.0000000000 -0.0000000000 0.0000000000 Difference to rotation invariance: : -0.0000984114 0.0000425900 -0.0002142175 Norm of the Cartesian gradient ... 0.0053204687 RMS gradient ... 0.0006703160 MAX gradient ... 0.0022764721 ------- TIMINGS ------- Total SCF gradient time .... 11.731 sec Densities .... 0.001 sec ( 0.0%) One electron gradient .... 0.409 sec ( 3.5%) RI-J Coulomb gradient .... 2.248 sec ( 19.2%) XC gradient .... 9.040 sec ( 77.1%) 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 .... -639.916051495 Eh Current gradient norm .... 0.005320469 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 .... 0.994453956 Lowest eigenvalues of augmented Hessian: -0.000165358 0.005905968 0.014120830 0.016876877 0.017658414 Length of the computed step .... 0.105759398 The final length of the internal step .... 0.105759398 Converting the step to Cartesian space: Initial RMS(Int)= 0.0103210604 Transforming coordinates: Iter 0: RMS(Cart)= 0.0167858887 RMS(Int)= 1.4982596022 done Storing new coordinates .... done The predicted energy change is .... -0.000083604 Previously predicted energy change .... -0.000170429 Actually observed energy change .... -0.000148714 Ratio of predicted to observed change .... 0.872585670 New trust radius .... 0.700000000 .--------------------. ----------------------|Geometry convergence|------------------------- Item value Tolerance Converged --------------------------------------------------------------------- Energy change -0.0001487136 0.0000050000 NO RMS gradient 0.0003663216 0.0001000000 NO MAX gradient 0.0010262715 0.0003000000 NO RMS step 0.0103210604 0.0020000000 NO MAX step 0.0336816082 0.0040000000 NO ------------------------------------------------------------------------- ........................................................ Max(Bonds) 0.0009 Max(Angles) 0.24 Max(Dihed) 1.93 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) 1.4068 0.000694 0.0001 1.4069 2. B(N 2,C 1) 1.4030 0.000629 -0.0006 1.4024 3. B(C 3,N 0) 1.4145 0.000095 0.0007 1.4152 4. B(C 4,C 3) 1.4438 0.000660 -0.0005 1.4433 5. B(C 5,C 4) 1.3992 0.000543 -0.0002 1.3989 6. B(C 5,N 2) 1.3806 0.000354 -0.0006 1.3801 7. B(N 6,C 4) 1.3871 0.001003 -0.0009 1.3862 8. B(C 7,N 6) 1.3658 0.000077 0.0002 1.3660 9. B(N 8,C 7) 1.3354 0.000474 -0.0001 1.3354 10. B(N 8,C 5) 1.3616 0.001000 -0.0006 1.3610 11. B(C 9,N 2) 1.4574 0.000512 -0.0007 1.4567 12. B(O 10,C 1) 1.2230 -0.000409 0.0001 1.2231 13. B(O 11,C 3) 1.2295 -0.000591 -0.0001 1.2294 14. B(C 12,N 6) 1.4551 0.000360 -0.0003 1.4547 15. B(H 13,C 12) 1.1052 -0.000350 -0.0001 1.1051 16. B(H 14,C 7) 1.0983 -0.000014 -0.0001 1.0982 17. B(H 15,C 9) 1.1050 -0.000106 0.0002 1.1051 18. B(H 16,C 9) 1.1041 -0.000143 0.0001 1.1042 19. B(H 17,C 9) 1.1098 -0.000151 0.0000 1.1098 20. B(H 18,C 12) 1.1058 0.000402 0.0003 1.1062 21. B(H 19,C 12) 1.1087 0.000159 -0.0001 1.1086 22. B(H 20,N 0) 1.0244 0.000317 -0.0005 1.0239 23. A(C 1,N 0,C 3) 130.78 0.000597 -0.20 130.58 24. A(C 3,N 0,H 20) 115.51 -0.000261 0.13 115.64 25. A(C 1,N 0,H 20) 113.65 -0.000348 0.13 113.78 26. A(N 0,C 1,N 2) 114.85 -0.000416 0.11 114.95 27. A(N 0,C 1,O 10) 122.30 0.000036 -0.07 122.23 28. A(N 2,C 1,O 10) 122.85 0.000380 -0.12 122.74 29. A(C 1,N 2,C 9) 118.81 0.000170 0.20 119.01 30. A(C 5,N 2,C 9) 121.32 -0.000203 0.23 121.55 31. A(C 1,N 2,C 5) 119.75 0.000015 0.04 119.79 32. A(N 0,C 3,C 4) 109.10 -0.000313 0.09 109.19 33. A(C 4,C 3,O 11) 128.65 0.000365 -0.04 128.62 34. A(N 0,C 3,O 11) 122.24 -0.000066 -0.09 122.15 35. A(C 3,C 4,N 6) 131.62 0.000244 0.01 131.63 36. A(C 3,C 4,C 5) 123.34 -0.000019 -0.03 123.31 37. A(C 5,C 4,N 6) 105.04 -0.000223 0.02 105.06 38. A(N 2,C 5,C 4) 122.15 0.000135 0.02 122.17 39. A(C 4,C 5,N 8) 111.50 -0.000252 0.00 111.50 40. A(N 2,C 5,N 8) 126.35 0.000116 -0.02 126.33 41. A(C 7,N 6,C 12) 128.24 0.000094 -0.01 128.23 42. A(C 4,N 6,C 12) 125.77 -0.000538 0.00 125.78 43. A(C 4,N 6,C 7) 105.94 0.000446 -0.00 105.94 44. A(N 6,C 7,N 8) 113.51 -0.000326 -0.03 113.48 45. A(N 8,C 7,H 14) 125.14 0.000447 0.01 125.15 46. A(N 6,C 7,H 14) 121.35 -0.000120 0.01 121.36 47. A(C 5,N 8,C 7) 104.01 0.000354 0.00 104.02 48. A(H 16,C 9,H 17) 109.21 0.000066 -0.08 109.13 49. A(H 15,C 9,H 17) 108.18 0.000010 0.01 108.19 50. A(N 2,C 9,H 17) 111.04 -0.000109 -0.00 111.03 51. A(H 15,C 9,H 16) 111.18 0.000018 0.04 111.22 52. A(N 2,C 9,H 16) 108.23 0.000098 0.01 108.24 53. A(N 2,C 9,H 15) 109.03 -0.000086 0.02 109.05 54. A(N 6,C 12,H 18) 109.47 -0.000541 -0.05 109.41 55. A(N 6,C 12,H 13) 108.63 -0.001026 0.24 108.88 56. A(H 18,C 12,H 19) 108.31 0.000839 -0.17 108.14 57. A(H 13,C 12,H 19) 109.49 0.000444 0.00 109.49 58. A(N 6,C 12,H 19) 110.56 -0.000421 0.01 110.58 59. A(H 13,C 12,H 18) 110.38 0.000715 -0.09 110.30 60. D(O 10,C 1,N 0,C 3) -177.86 0.000253 -1.61 -179.47 61. D(N 2,C 1,N 0,C 3) 2.04 -0.000222 -0.81 1.23 62. D(O 10,C 1,N 0,H 20) -0.82 -0.000072 0.36 -0.46 63. D(N 2,C 1,N 0,H 20) 179.08 -0.000547 1.17 180.24 64. D(C 9,N 2,C 1,N 0) -178.46 0.000270 -1.28 -179.74 65. D(C 9,N 2,C 1,O 10) 1.44 -0.000209 -0.49 0.95 66. D(C 5,N 2,C 1,O 10) 177.55 -0.000508 1.93 179.48 67. D(C 5,N 2,C 1,N 0) -2.35 -0.000029 1.13 -1.22 68. D(O 11,C 3,N 0,H 20) 1.50 -0.000208 -0.29 1.21 69. D(O 11,C 3,N 0,C 1) 178.49 -0.000539 1.70 180.19 70. D(C 4,C 3,N 0,C 1) -0.61 0.000352 0.10 -0.50 71. D(C 4,C 3,N 0,H 20) -177.60 0.000683 -1.89 -179.49 72. D(N 6,C 4,C 3,N 0) -179.65 -0.000463 0.87 -178.78 73. D(C 5,C 4,C 3,O 11) -179.51 0.000712 -1.45 -180.96 74. D(C 5,C 4,C 3,N 0) -0.49 -0.000259 0.26 -0.23 75. D(N 6,C 4,C 3,O 11) 1.33 0.000507 -0.84 0.49 76. D(N 8,C 5,C 4,N 6) 0.24 0.000238 -0.35 -0.10 77. D(N 2,C 5,C 4,N 6) 179.36 0.000223 -0.23 179.13 78. D(N 2,C 5,C 4,C 3) 0.01 0.000062 0.25 0.26 79. D(N 8,C 5,N 2,C 9) -3.48 -0.000202 1.62 -1.86 80. D(N 8,C 5,N 2,C 1) -179.49 0.000089 -0.82 -180.31 81. D(N 8,C 5,C 4,C 3) -179.11 0.000076 0.13 -178.98 82. D(C 4,C 5,N 2,C 9) 177.54 -0.000182 1.48 179.02 83. D(C 4,C 5,N 2,C 1) 1.54 0.000109 -0.97 0.57 84. D(C 12,N 6,C 4,C 5) 177.54 -0.000163 0.24 177.78 85. D(C 12,N 6,C 4,C 3) -3.18 0.000014 -0.29 -3.47 86. D(C 7,N 6,C 4,C 5) -0.16 -0.000235 0.35 0.19 87. D(C 7,N 6,C 4,C 3) 179.12 -0.000057 -0.18 178.94 88. D(H 14,C 7,N 6,C 4) -179.88 0.000095 -0.15 -180.03 89. D(N 8,C 7,N 6,C 12) -177.60 0.000112 -0.12 -177.72 90. D(N 8,C 7,N 6,C 4) 0.02 0.000166 -0.22 -0.19 91. D(H 14,C 7,N 6,C 12) 2.50 0.000041 -0.06 2.44 92. D(C 5,N 8,C 7,H 14) -179.98 0.000055 -0.06 -180.04 93. D(C 5,N 8,C 7,N 6) 0.12 -0.000019 -0.00 0.12 94. D(C 7,N 8,C 5,C 4) -0.23 -0.000140 0.23 0.00 95. D(C 7,N 8,C 5,N 2) -179.30 -0.000125 0.10 -179.20 96. D(H 17,C 9,N 2,C 1) 79.03 -0.000184 0.99 80.03 97. D(H 16,C 9,N 2,C 5) 22.84 0.000188 -1.55 21.29 98. D(H 16,C 9,N 2,C 1) -161.11 -0.000107 0.90 -160.21 99. D(H 15,C 9,N 2,C 5) 143.90 0.000218 -1.48 142.42 100. D(H 15,C 9,N 2,C 1) -40.06 -0.000076 0.96 -39.09 101. D(H 19,C 12,N 6,C 4) -74.16 -0.000352 0.25 -73.91 102. D(H 18,C 12,N 6,C 7) -137.74 0.000174 -0.11 -137.85 103. D(H 18,C 12,N 6,C 4) 45.08 0.000084 0.01 45.08 104. D(H 13,C 12,N 6,C 7) -17.14 0.000094 -0.08 -17.22 105. D(H 13,C 12,N 6,C 4) 165.67 0.000004 0.04 165.72 ---------------------------------------------------------------------------- Geometry step timings: Preparation and reading OPT file: 0.000 s ( 0.770 %) Internal coordinates : 0.000 s ( 0.944 %) B/P matrices and projection : 0.001 s (34.319 %) Hessian update/contruction : 0.001 s (13.022 %) Making the step : 0.001 s (26.590 %) Converting the step to Cartesian: 0.000 s ( 3.504 %) Storing new data : 0.000 s ( 1.392 %) Checking convergence : 0.000 s ( 1.963 %) Final printing : 0.001 s (17.495 %) Total time : 0.004 s Time for energy+gradient : 31.898 s Time for complete geometry iter : 31.932 s ************************************************************* * GEOMETRY OPTIMIZATION CYCLE 7 * ************************************************************* --------------------------------- CARTESIAN COORDINATES (ANGSTROEM) --------------------------------- N 1.486889 0.624986 -0.145992 C 1.694568 -0.764535 -0.219009 N 0.531640 -1.543293 -0.128594 C 0.296331 1.370079 0.027584 C -0.821740 0.462609 0.123923 C -0.691510 -0.928030 0.044914 N -2.180952 0.689037 0.274639 C -2.768267 -0.544185 0.281253 N -1.898960 -1.548312 0.142722 C 0.650158 -2.993979 -0.188351 O 2.807236 -1.251282 -0.363803 O 0.293083 2.598893 0.066837 C -2.812814 1.988010 0.446901 H -3.900476 1.881339 0.282820 H -3.855118 -0.659078 0.389389 H 1.418176 -3.262633 -0.936218 H -0.335640 -3.410314 -0.460668 H 0.961791 -3.408905 0.792636 H -2.383707 2.704756 -0.278162 H -2.629141 2.378433 1.468060 H 2.347411 1.175290 -0.217681 ---------------------------- CARTESIAN COORDINATES (A.U.) ---------------------------- NO LB ZA FRAG MASS X Y Z 0 N 7.0000 0 14.007 2.809814 1.181052 -0.275884 1 C 6.0000 0 12.011 3.202270 -1.444762 -0.413867 2 N 7.0000 0 14.007 1.004653 -2.916401 -0.243008 3 C 6.0000 0 12.011 0.559985 2.589075 0.052126 4 C 6.0000 0 12.011 -1.552864 0.874204 0.234181 5 C 6.0000 0 12.011 -1.306765 -1.753722 0.084876 6 N 7.0000 0 14.007 -4.121401 1.302091 0.518993 7 C 6.0000 0 12.011 -5.231267 -1.028361 0.531492 8 N 7.0000 0 14.007 -3.588515 -2.925885 0.269706 9 C 6.0000 0 12.011 1.228620 -5.657801 -0.355931 10 O 8.0000 0 15.999 5.304908 -2.364580 -0.687488 11 O 8.0000 0 15.999 0.553847 4.911195 0.126303 12 C 6.0000 0 12.011 -5.315448 3.756795 0.844520 13 H 1.0000 0 1.008 -7.370831 3.555216 0.534453 14 H 1.0000 0 1.008 -7.285118 -1.245476 0.735839 15 H 1.0000 0 1.008 2.679964 -6.165483 -1.769196 16 H 1.0000 0 1.008 -0.634269 -6.444560 -0.870537 17 H 1.0000 0 1.008 1.817522 -6.441897 1.497864 18 H 1.0000 0 1.008 -4.504553 5.111249 -0.525650 19 H 1.0000 0 1.008 -4.968357 4.494586 2.774230 20 H 1.0000 0 1.008 4.435964 2.220976 -0.411357 -------------------------------- INTERNAL COORDINATES (ANGSTROEM) -------------------------------- N 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 1.406851343074 0.00000000 0.00000000 N 2 1 0 1.402512571120 115.00329223 0.00000000 C 1 2 3 1.415175485013 130.58476133 1.25234982 C 4 1 2 1.443214308208 109.20068619 359.49420454 C 3 2 1 1.380126940103 119.69832901 358.80993157 N 5 4 1 1.386160371807 131.62056265 181.18242820 C 7 5 4 1.365950150635 105.94170592 178.92123685 N 8 7 5 1.335348546062 113.48326468 359.79708939 C 3 2 1 1.456745904875 118.87136336 180.28500929 O 2 1 3 1.223077137722 122.24255500 179.31417071 O 4 1 2 1.229444307698 122.16579523 180.15550699 C 7 5 4 1.454735614556 125.77742220 356.52173207 H 13 7 5 1.105128657438 108.88766930 165.72076792 H 8 7 5 1.098243587284 121.36139688 179.96177065 H 10 3 2 1.105139149997 109.04938756 320.91114687 H 10 3 2 1.104214296274 108.23749536 199.78868659 H 10 3 2 1.109780611246 111.03336875 80.02719834 H 13 7 5 1.106152783149 109.41876564 45.09008331 H 13 7 5 1.108571620514 110.58447117 286.07724488 H 1 2 3 1.023949340653 113.77337985 180.23220608 --------------------------- INTERNAL COORDINATES (A.U.) --------------------------- N 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 2.658563749550 0.00000000 0.00000000 N 2 1 0 2.650364658798 115.00329223 0.00000000 C 1 2 3 2.674294098114 130.58476133 1.25234982 C 4 1 2 2.727279795069 109.20068619 359.49420454 C 3 2 1 2.608061946842 119.69832901 358.80993157 N 5 4 1 2.619463480411 131.62056265 181.18242820 C 7 5 4 2.581271697289 105.94170592 178.92123685 N 8 7 5 2.523443045386 113.48326468 359.79708939 C 3 2 1 2.752850806926 118.87136336 180.28500929 O 2 1 3 2.311280830955 122.24255500 179.31417071 O 4 1 2 2.323313038457 122.16579523 180.15550699 C 7 5 4 2.749051908772 125.77742220 356.52173207 H 13 7 5 2.088390505306 108.88766930 165.72076792 H 8 7 5 2.075379608301 121.36139688 179.96177065 H 10 3 2 2.088410333369 109.04938756 320.91114687 H 10 3 2 2.086662613119 108.23749536 199.78868659 H 10 3 2 2.097181423990 111.03336875 80.02719834 H 13 7 5 2.090325822426 109.41876564 45.09008331 H 13 7 5 2.094896762608 110.58447117 286.07724488 H 1 2 3 1.934983828843 113.77337985 180.23220608 ------------------------------------------------------------------------------ ___ / \ - 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 ... 4593 Total number of primitive shell pairs ... 19499 Primitive shell pairs kept ... 11765 la=0 lb=0: 1339 shell pairs la=1 lb=0: 1654 shell pairs la=1 lb=1: 535 shell pairs la=2 lb=0: 601 shell pairs la=2 lb=1: 384 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 = 9.64 MB left = 4086.36 MB needed = 0.76 Data fit in memory = YES Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.0 sec) Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 805.725462389662 Eh Diagonalization of the overlap matrix: Smallest eigenvalue ... 7.169e-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 ... 103838 Total number of batches ... 1632 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 -639.8894883835071141 0.00e+00 1.20e-04 3.29e-03 1.32e-02 0.700 2.2 2 -639.8898177551002391 -3.29e-04 1.10e-04 3.16e-03 1.02e-02 0.700 1.7 ***Turning on AO-DIIS*** 3 -639.8900692852412249 -2.52e-04 8.28e-05 2.45e-03 7.44e-03 0.700 1.6 4 -639.8902468065639368 -1.78e-04 2.00e-04 5.99e-03 5.28e-03 0.000 1.8 *** Initializing SOSCF *** ---------------------------------------S-O-S-C-F-------------------------------------- Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec) -------------------------------------------------------------------------------------- 5 -639.8906610489527793 -4.14e-04 9.43e-06 3.03e-04 1.91e-04 1.6 *** Restarting incremental Fock matrix formation *** 6 -639.8906610880376320 -3.91e-08 2.35e-05 8.39e-04 9.88e-05 1.8 7 -639.8906588108211508 2.28e-06 1.84e-05 6.36e-04 3.37e-04 1.3 8 -639.8906613759943411 -2.57e-06 3.68e-06 9.76e-05 1.72e-05 1.3 9 -639.8906613349645340 4.10e-08 2.65e-06 7.63e-05 4.83e-05 1.2 10 -639.8906613814017419 -4.64e-08 1.08e-06 3.06e-05 4.95e-06 1.2 11 -639.8906613803926575 1.01e-09 6.51e-07 2.03e-05 8.18e-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 : -639.89066138547719 Eh -17412.31012 eV Components: Nuclear Repulsion : 805.72546238966152 Eh 21924.90447 eV Electronic Energy : -1445.61612377513870 Eh -39337.21459 eV One Electron Energy: -2469.37093898160674 Eh -67194.99938 eV Two Electron Energy: 1023.75481520646804 Eh 27857.78478 eV Virial components: Potential Energy : -1273.73236072628242 Eh -34660.01962 eV Kinetic Energy : 633.84169934080535 Eh 17247.70950 eV Virial Ratio : 2.00954333242979 DFT components: N(Alpha) : 47.000027483025 electrons N(Beta) : 47.000027483025 electrons N(Total) : 94.000054966050 electrons E(X) : -81.786037638440 Eh E(C) : -3.208106387877 Eh E(XC) : -84.994144026317 Eh --------------- SCF CONVERGENCE --------------- Last Energy change ... -1.0091e-09 Tolerance : 1.0000e-08 Last MAX-Density change ... 2.0325e-05 Tolerance : 1.0000e-07 Last RMS-Density change ... 6.5137e-07 Tolerance : 5.0000e-09 Last DIIS Error ... 1.9103e-04 Tolerance : 5.0000e-07 Last Orbital Gradient ... 8.1777e-06 Tolerance : 1.0000e-05 Last Orbital Rotation ... 1.5308e-05 Tolerance : 1.0000e-05 Total SCF time: 0 days 0 hours 0 min 18 sec Finished LeanSCF after 18.2 sec Maximum memory used throughout the entire LEANSCF-calculation: 24.7 MB ------------------------------------------------------------------------------- DFT DISPERSION CORRECTION DFTD4 V3.4.0 ------------------------------------------------------------------------------- ------------------------- ---------------- Dispersion correction -0.025463989 ------------------------- ---------------- ------------------------- -------------------- FINAL SINGLE POINT ENERGY -639.916125374859 ------------------------- -------------------- ------------------------------------------------------------------------------ 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 ( 9.0 sec) Dispersion correction ... done ( 0.0 sec) ------------------- DISPERSION GRADIENT ------------------- 1 N : 0.000337166 0.000224702 -0.000031027 2 C : 0.000412505 -0.000079450 -0.000049853 3 N : 0.000217913 -0.000330199 -0.000040946 4 C : 0.000255368 0.000411411 -0.000013737 5 C : -0.000255588 0.000047532 0.000028464 6 C : -0.000496791 -0.000072407 0.000049084 7 N : -0.000345593 0.000007574 0.000037533 8 C : -0.000025615 -0.000104756 -0.000001712 9 N : -0.000404363 -0.000303246 0.000024943 10 C : 0.000120015 -0.000529188 -0.000033625 11 O : 0.000438400 -0.000086118 -0.000057463 12 O : 0.000237343 0.000474871 -0.000015387 13 C : -0.000395199 0.000372856 0.000070937 14 H : -0.000078509 0.000076590 0.000006711 15 H : -0.000094514 -0.000055932 0.000006474 16 H : 0.000035293 -0.000095192 -0.000023450 17 H : 0.000014394 -0.000128270 -0.000019181 18 H : 0.000033380 -0.000123735 0.000029180 19 H : -0.000081872 0.000098888 -0.000006711 20 H : -0.000089175 0.000092873 0.000053763 21 H : 0.000165442 0.000101197 -0.000013997 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 ... 0.0016347337 RMS gradient ... 0.0002059571 MAX gradient ... 0.0005291884 ------------------ CARTESIAN GRADIENT ------------------ 1 N : 0.000508839 0.000823493 -0.000969003 2 C : 0.000639235 -0.000731524 0.000759785 3 N : -0.000048567 -0.000420860 -0.000106757 4 C : -0.000379294 0.001052252 0.001177245 5 C : -0.000234615 0.000516666 -0.000338901 6 C : 0.000851257 -0.000026534 -0.000115349 7 N : -0.000101881 -0.000781074 -0.000103808 8 C : -0.000830101 -0.000331692 0.000110948 9 N : 0.000090968 -0.000007502 0.000074320 10 C : -0.000366969 -0.000321460 -0.000075399 11 O : -0.000627894 0.000301209 -0.000262689 12 O : 0.000272207 -0.000813589 -0.000367924 13 C : -0.000924333 0.001205781 0.000379806 14 H : 0.000364506 -0.000343808 0.000063918 15 H : 0.000035372 0.000259262 0.000010208 16 H : 0.000019403 0.000039921 0.000066784 17 H : 0.000122255 -0.000018053 0.000013357 18 H : 0.000004543 0.000126419 -0.000078627 19 H : 0.000457584 -0.000082801 -0.000639036 20 H : 0.000106048 -0.000416347 0.000202810 21 H : 0.000041436 -0.000029759 0.000198311 Difference to translation invariance: : 0.0000000000 -0.0000000000 0.0000000000 Difference to rotation invariance: : -0.0000997842 0.0000304272 -0.0002442091 Norm of the Cartesian gradient ... 0.0037734024 RMS gradient ... 0.0004754040 MAX gradient ... 0.0012057812 ------- TIMINGS ------- Total SCF gradient time .... 11.725 sec Densities .... 0.001 sec ( 0.0%) One electron gradient .... 0.419 sec ( 3.6%) RI-J Coulomb gradient .... 2.254 sec ( 19.2%) XC gradient .... 9.016 sec ( 76.9%) 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 .... -639.916125375 Eh Current gradient norm .... 0.003773402 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 .... 0.999733530 Lowest eigenvalues of augmented Hessian: -0.000027487 0.006116054 0.014118080 0.016010013 0.017151828 Length of the computed step .... 0.023090121 The final length of the internal step .... 0.023090121 Converting the step to Cartesian space: Initial RMS(Int)= 0.0022533651 Transforming coordinates: Iter 0: RMS(Cart)= 0.0024658088 RMS(Int)= 0.0022494155 done Storing new coordinates .... done The predicted energy change is .... -0.000013751 Previously predicted energy change .... -0.000083604 Actually observed energy change .... -0.000073880 Ratio of predicted to observed change .... 0.883690161 New trust radius .... 0.700000000 .--------------------. ----------------------|Geometry convergence|------------------------- Item value Tolerance Converged --------------------------------------------------------------------- Energy change -0.0000738797 0.0000050000 NO RMS gradient 0.0002547699 0.0001000000 NO MAX gradient 0.0008249470 0.0003000000 NO RMS step 0.0022533651 0.0020000000 NO MAX step 0.0123711198 0.0040000000 NO ------------------------------------------------------------------------- ........................................................ Max(Bonds) 0.0008 Max(Angles) 0.19 Max(Dihed) 0.71 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) 1.4069 0.000759 -0.0007 1.4061 2. B(N 2,C 1) 1.4025 0.000266 -0.0002 1.4023 3. B(C 3,N 0) 1.4152 0.000454 -0.0004 1.4148 4. B(C 4,C 3) 1.4432 0.000410 -0.0004 1.4428 5. B(C 5,C 4) 1.3990 0.000356 -0.0004 1.3986 6. B(C 5,N 2) 1.3801 -0.000054 0.0002 1.3803 7. B(N 6,C 4) 1.3862 0.000290 -0.0002 1.3859 8. B(C 7,N 6) 1.3660 0.000108 -0.0000 1.3659 9. B(N 8,C 7) 1.3353 0.000289 -0.0002 1.3352 10. B(N 8,C 5) 1.3610 0.000441 -0.0004 1.3606 11. B(C 9,N 2) 1.4567 0.000154 -0.0001 1.4566 12. B(O 10,C 1) 1.2231 -0.000660 0.0004 1.2234 13. B(O 11,C 3) 1.2294 -0.000825 0.0004 1.2299 14. B(C 12,N 6) 1.4547 0.000320 -0.0006 1.4541 15. B(H 13,C 12) 1.1051 -0.000333 0.0004 1.1055 16. B(H 14,C 7) 1.0982 -0.000061 0.0001 1.0983 17. B(H 15,C 9) 1.1051 -0.000039 0.0000 1.1052 18. B(H 16,C 9) 1.1042 -0.000108 0.0001 1.1044 19. B(H 17,C 9) 1.1098 -0.000117 0.0001 1.1099 20. B(H 18,C 12) 1.1062 0.000540 -0.0008 1.1054 21. B(H 19,C 12) 1.1086 0.000057 -0.0000 1.1086 22. B(H 20,N 0) 1.0239 0.000005 -0.0000 1.0239 23. A(C 1,N 0,C 3) 130.58 -0.000217 0.02 130.60 24. A(C 3,N 0,H 20) 115.63 0.000133 -0.02 115.62 25. A(C 1,N 0,H 20) 113.77 0.000083 0.00 113.77 26. A(N 0,C 1,N 2) 115.00 0.000181 0.03 115.03 27. A(N 0,C 1,O 10) 122.24 -0.000126 0.01 122.25 28. A(N 2,C 1,O 10) 122.75 -0.000058 -0.01 122.74 29. A(C 1,N 2,C 9) 118.87 0.000273 -0.03 118.84 30. A(C 5,N 2,C 9) 121.41 -0.000052 0.01 121.43 31. A(C 1,N 2,C 5) 119.70 -0.000220 0.04 119.74 32. A(N 0,C 3,C 4) 109.20 0.000002 0.04 109.24 33. A(C 4,C 3,O 11) 128.63 0.000353 -0.06 128.56 34. A(N 0,C 3,O 11) 122.17 -0.000358 0.03 122.20 35. A(C 3,C 4,N 6) 131.62 0.000246 -0.04 131.58 36. A(C 3,C 4,C 5) 123.31 -0.000112 0.02 123.33 37. A(C 5,C 4,N 6) 105.06 -0.000133 0.02 105.08 38. A(N 2,C 5,C 4) 122.19 0.000365 -0.05 122.14 39. A(C 4,C 5,N 8) 111.49 -0.000191 0.02 111.51 40. A(N 2,C 5,N 8) 126.31 -0.000174 0.03 126.34 41. A(C 7,N 6,C 12) 128.23 0.000082 -0.04 128.19 42. A(C 4,N 6,C 12) 125.78 -0.000479 0.08 125.86 43. A(C 4,N 6,C 7) 105.94 0.000396 -0.05 105.89 44. A(N 6,C 7,N 8) 113.48 -0.000385 0.04 113.52 45. A(N 8,C 7,H 14) 125.16 0.000454 -0.08 125.07 46. A(N 6,C 7,H 14) 121.36 -0.000069 0.04 121.40 47. A(C 5,N 8,C 7) 104.02 0.000313 -0.03 103.99 48. A(H 16,C 9,H 17) 109.13 0.000046 -0.01 109.12 49. A(H 15,C 9,H 17) 108.19 0.000006 0.01 108.20 50. A(N 2,C 9,H 17) 111.03 -0.000156 0.04 111.07 51. A(H 15,C 9,H 16) 111.22 0.000003 -0.03 111.19 52. A(N 2,C 9,H 16) 108.24 0.000159 -0.03 108.21 53. A(N 2,C 9,H 15) 109.05 -0.000061 0.02 109.07 54. A(N 6,C 12,H 18) 109.42 -0.000613 0.12 109.54 55. A(N 6,C 12,H 13) 108.89 -0.000372 0.12 109.01 56. A(H 18,C 12,H 19) 108.14 0.000642 -0.19 107.95 57. A(H 13,C 12,H 19) 109.50 0.000329 -0.06 109.44 58. A(N 6,C 12,H 19) 110.58 -0.000445 0.10 110.68 59. A(H 13,C 12,H 18) 110.31 0.000466 -0.12 110.18 60. D(O 10,C 1,N 0,C 3) -179.43 -0.000066 0.17 -179.26 61. D(N 2,C 1,N 0,C 3) 1.25 0.000190 -0.25 1.01 62. D(O 10,C 1,N 0,H 20) -0.45 -0.000233 0.71 0.26 63. D(N 2,C 1,N 0,H 20) -179.77 0.000023 0.29 -179.47 64. D(C 9,N 2,C 1,N 0) -179.71 -0.000094 0.21 -179.50 65. D(C 9,N 2,C 1,O 10) 0.97 0.000164 -0.20 0.78 66. D(C 5,N 2,C 1,O 10) 179.50 0.000204 -0.37 179.13 67. D(C 5,N 2,C 1,N 0) -1.19 -0.000055 0.04 -1.15 68. D(O 11,C 3,N 0,H 20) 1.19 0.000221 -0.44 0.75 69. D(O 11,C 3,N 0,C 1) -179.84 0.000051 0.10 -179.74 70. D(C 4,C 3,N 0,C 1) -0.51 -0.000239 0.35 -0.16 71. D(C 4,C 3,N 0,H 20) -179.47 -0.000069 -0.19 -179.66 72. D(N 6,C 4,C 3,N 0) -178.82 0.000159 -0.16 -178.97 73. D(C 5,C 4,C 3,O 11) 179.01 -0.000143 -0.04 178.96 74. D(C 5,C 4,C 3,N 0) -0.28 0.000177 -0.31 -0.59 75. D(N 6,C 4,C 3,O 11) 0.47 -0.000161 0.11 0.57 76. D(N 8,C 5,C 4,N 6) -0.12 -0.000057 -0.01 -0.13 77. D(N 2,C 5,C 4,N 6) 179.10 -0.000069 0.00 179.10 78. D(N 2,C 5,C 4,C 3) 0.23 -0.000088 0.12 0.35 79. D(N 8,C 5,N 2,C 9) -1.84 0.000048 -0.15 -1.99 80. D(N 8,C 5,N 2,C 1) 179.67 0.000003 0.05 179.72 81. D(N 8,C 5,C 4,C 3) -178.99 -0.000076 0.11 -178.88 82. D(C 4,C 5,N 2,C 9) 179.06 0.000061 -0.16 178.90 83. D(C 4,C 5,N 2,C 1) 0.57 0.000016 0.04 0.61 84. D(C 12,N 6,C 4,C 5) 177.79 0.000043 -0.01 177.77 85. D(C 12,N 6,C 4,C 3) -3.48 0.000057 -0.15 -3.62 86. D(C 7,N 6,C 4,C 5) 0.19 0.000059 0.01 0.20 87. D(C 7,N 6,C 4,C 3) 178.92 0.000074 -0.12 178.80 88. D(H 14,C 7,N 6,C 4) 179.96 -0.000025 -0.02 179.94 89. D(N 8,C 7,N 6,C 12) -177.72 -0.000009 0.01 -177.72 90. D(N 8,C 7,N 6,C 4) -0.20 -0.000044 -0.01 -0.22 91. D(H 14,C 7,N 6,C 12) 2.44 0.000010 0.01 2.45 92. D(C 5,N 8,C 7,H 14) 179.95 -0.000013 0.01 179.97 93. D(C 5,N 8,C 7,N 6) 0.13 0.000008 0.01 0.14 94. D(C 7,N 8,C 5,C 4) 0.00 0.000031 -0.00 -0.00 95. D(C 7,N 8,C 5,N 2) -179.18 0.000038 -0.01 -179.19 96. D(H 17,C 9,N 2,C 1) 80.03 -0.000044 -0.11 79.92 97. D(H 16,C 9,N 2,C 5) 21.29 -0.000018 0.04 21.33 98. D(H 16,C 9,N 2,C 1) -160.21 0.000019 -0.12 -160.33 99. D(H 15,C 9,N 2,C 5) 142.41 0.000045 0.01 142.42 100. D(H 15,C 9,N 2,C 1) -39.09 0.000082 -0.16 -39.24 101. D(H 19,C 12,N 6,C 4) -73.92 -0.000072 0.05 -73.87 102. D(H 18,C 12,N 6,C 7) -137.85 0.000045 -0.08 -137.93 103. D(H 18,C 12,N 6,C 4) 45.09 0.000063 -0.05 45.04 104. D(H 13,C 12,N 6,C 7) -17.22 0.000015 -0.06 -17.28 105. D(H 13,C 12,N 6,C 4) 165.72 0.000033 -0.03 165.69 ---------------------------------------------------------------------------- Geometry step timings: Preparation and reading OPT file: 0.000 s ( 1.431 %) Internal coordinates : 0.000 s ( 1.140 %) B/P matrices and projection : 0.001 s (30.494 %) Hessian update/contruction : 0.001 s (12.877 %) Making the step : 0.001 s (28.102 %) Converting the step to Cartesian: 0.000 s ( 3.689 %) Storing new data : 0.000 s ( 1.878 %) Checking convergence : 0.000 s ( 1.654 %) Final printing : 0.001 s (18.668 %) Total time : 0.004 s Time for energy+gradient : 31.618 s Time for complete geometry iter : 31.656 s ************************************************************* * GEOMETRY OPTIMIZATION CYCLE 8 * ************************************************************* --------------------------------- CARTESIAN COORDINATES (ANGSTROEM) --------------------------------- N 1.486859 0.624090 -0.144735 C 1.694217 -0.764575 -0.219790 N 0.531316 -1.543194 -0.130644 C 0.296141 1.368951 0.025218 C -0.821599 0.461946 0.123315 C -0.692227 -0.928365 0.043227 N -2.180337 0.689554 0.274410 C -2.767793 -0.543600 0.280301 N -1.899501 -1.548241 0.140772 C 0.650961 -2.993740 -0.188193 O 2.807870 -1.251867 -0.358022 O 0.291976 2.598161 0.064930 C -2.812520 1.987491 0.448120 H -3.900733 1.882954 0.283725 H -3.854615 -0.659210 0.388780 H 1.418575 -3.263289 -0.936203 H -0.334892 -3.410807 -0.459795 H 0.962845 -3.407678 0.793299 H -2.384948 2.706741 -0.274143 H -2.629436 2.378797 1.469026 H 2.346799 1.174767 -0.220399 ---------------------------- CARTESIAN COORDINATES (A.U.) ---------------------------- NO LB ZA FRAG MASS X Y Z 0 N 7.0000 0 14.007 2.809757 1.179360 -0.273509 1 C 6.0000 0 12.011 3.201607 -1.444837 -0.415342 2 N 7.0000 0 14.007 1.004042 -2.916214 -0.246882 3 C 6.0000 0 12.011 0.559625 2.586943 0.047656 4 C 6.0000 0 12.011 -1.552596 0.872952 0.233032 5 C 6.0000 0 12.011 -1.308119 -1.754356 0.081687 6 N 7.0000 0 14.007 -4.120240 1.303068 0.518560 7 C 6.0000 0 12.011 -5.230370 -1.027255 0.529692 8 N 7.0000 0 14.007 -3.589537 -2.925752 0.266021 9 C 6.0000 0 12.011 1.230138 -5.657349 -0.355633 10 O 8.0000 0 15.999 5.306106 -2.365687 -0.676563 11 O 8.0000 0 15.999 0.551754 4.909813 0.122700 12 C 6.0000 0 12.011 -5.314893 3.755814 0.846824 13 H 1.0000 0 1.008 -7.371318 3.558267 0.536162 14 H 1.0000 0 1.008 -7.284167 -1.245726 0.734689 15 H 1.0000 0 1.008 2.680719 -6.166722 -1.769167 16 H 1.0000 0 1.008 -0.632853 -6.445492 -0.868887 17 H 1.0000 0 1.008 1.819513 -6.439578 1.499119 18 H 1.0000 0 1.008 -4.506899 5.114999 -0.518055 19 H 1.0000 0 1.008 -4.968914 4.495275 2.776057 20 H 1.0000 0 1.008 4.434807 2.219987 -0.416494 -------------------------------- INTERNAL COORDINATES (ANGSTROEM) -------------------------------- N 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 1.406065981553 0.00000000 0.00000000 N 2 1 0 1.402331990082 115.00343938 0.00000000 C 1 2 3 1.414748124333 130.58042381 1.00455776 C 4 1 2 1.442782716738 109.22135651 359.85633170 C 3 2 1 1.380327189798 119.72024622 358.83410049 N 5 4 1 1.385931422676 131.58125357 181.04391775 C 7 5 4 1.365945465932 105.89304589 178.80533632 N 8 7 5 1.335178766400 113.52540631 359.78504688 C 3 2 1 1.456609343651 118.83533051 180.48673215 O 2 1 3 1.223431638868 122.25193232 179.71865594 O 4 1 2 1.229858729104 122.20489963 180.28259916 C 7 5 4 1.454122123342 125.86191014 356.37926696 H 13 7 5 1.105514169168 109.01290091 165.68925216 H 8 7 5 1.098324404283 121.40080350 179.94479693 H 10 3 2 1.105172596696 109.06699214 320.74753833 H 10 3 2 1.104363263733 108.20834737 199.66294311 H 10 3 2 1.109929135955 111.07146143 79.91524775 H 13 7 5 1.105351230893 109.54693220 45.04482277 H 13 7 5 1.108552982411 110.68852079 286.12046997 H 1 2 3 1.023946124065 113.78746593 180.53318758 --------------------------- INTERNAL COORDINATES (A.U.) --------------------------- N 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 2.657079631359 0.00000000 0.00000000 N 2 1 0 2.650023410091 115.00343938 0.00000000 C 1 2 3 2.673486503468 130.58042381 1.00455776 C 4 1 2 2.726464205390 109.22135651 359.85633170 C 3 2 1 2.608440363923 119.72024622 358.83410049 N 5 4 1 2.619030829253 131.58125357 181.04391775 C 7 5 4 2.581262844483 105.89304589 178.80533632 N 8 7 5 2.523122208323 113.52540631 359.78504688 C 3 2 1 2.752592743612 118.83533051 180.48673215 O 2 1 3 2.311950741036 122.25193232 179.71865594 O 4 1 2 2.324096181419 122.20489963 180.28259916 C 7 5 4 2.747892578393 125.86191014 356.37926696 H 13 7 5 2.089119016897 109.01290091 165.68925216 H 8 7 5 2.075532330297 121.40080350 179.94479693 H 10 3 2 2.088473538471 109.06699214 320.74753833 H 10 3 2 2.086944120820 108.20834737 199.66294311 H 10 3 2 2.097462095015 111.07146143 79.91524775 H 13 7 5 2.088811108180 109.54693220 45.04482277 H 13 7 5 2.094861541698 110.68852079 286.12046997 H 1 2 3 1.934977750372 113.78746593 180.53318758 ------------------------------------------------------------------------------ ___ / \ - 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 ... 4592 Total number of primitive shell pairs ... 19499 Primitive shell pairs kept ... 11766 la=0 lb=0: 1339 shell pairs la=1 lb=0: 1654 shell pairs la=1 lb=1: 535 shell pairs la=2 lb=0: 600 shell pairs la=2 lb=1: 384 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 = 9.64 MB left = 4086.36 MB needed = 0.76 Data fit in memory = YES Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.0 sec) Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 805.811380160268 Eh Diagonalization of the overlap matrix: Smallest eigenvalue ... 7.163e-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 ... 103836 Total number of batches ... 1632 Average number of points per batch ... 63 Average number of grid points per atom ... 4945 Grids setup in 1.3 sec Initializing property integral containers ... done ( 0.0 sec) SHARK setup successfully completed in 1.5 seconds Maximum memory used throughout the entire STARTUP-calculation: 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 -639.8906462332496403 0.00e+00 1.03e-04 2.70e-03 2.31e-04 2.1 *** Restarting incremental Fock matrix formation *** 2 -639.8906748126188404 -2.86e-05 3.85e-05 9.36e-04 1.92e-04 2.1 3 -639.8906747133195267 9.93e-08 3.17e-05 9.06e-04 3.05e-04 1.5 4 -639.8906759552447738 -1.24e-06 2.45e-05 5.87e-04 1.34e-04 1.4 5 -639.8906766849225960 -7.30e-07 1.06e-05 3.86e-04 8.75e-05 1.4 6 -639.8906765159862289 1.69e-07 1.06e-05 2.29e-04 1.31e-04 1.4 7 -639.8906769061539990 -3.90e-07 5.02e-06 2.08e-04 4.48e-05 1.5 8 -639.8906768356868042 7.05e-08 3.81e-06 1.50e-04 8.37e-05 1.4 9 -639.8906769414280689 -1.06e-07 1.64e-06 5.35e-05 7.13e-06 1.4 10 -639.8906769339017728 7.53e-09 9.94e-07 3.63e-05 1.15e-05 1.3 **** Energy Check signals convergence **** ***************************************************** * SUCCESS * * SCF CONVERGED AFTER 10 CYCLES * ***************************************************** **** ENERGY FILE WAS UPDATED (orca.en.tmp) **** ---------------- TOTAL SCF ENERGY ---------------- Total Energy : -639.89067694447283 Eh -17412.31054 eV Components: Nuclear Repulsion : 805.81138016026773 Eh 21927.24241 eV Electronic Energy : -1445.70205710474056 Eh -39339.55296 eV One Electron Energy: -2469.53850854902339 Eh -67199.55918 eV Two Electron Energy: 1023.83645144428283 Eh 27860.00622 eV Virial components: Potential Energy : -1273.73636685275892 Eh -34660.12863 eV Kinetic Energy : 633.84568990828609 Eh 17247.81808 eV Virial Ratio : 2.00953700109101 DFT components: N(Alpha) : 47.000026982991 electrons N(Beta) : 47.000026982991 electrons N(Total) : 94.000053965982 electrons E(X) : -81.787054929681 Eh E(C) : -3.208197192650 Eh E(XC) : -84.995252122330 Eh --------------- SCF CONVERGENCE --------------- Last Energy change ... -7.5263e-09 Tolerance : 1.0000e-08 Last MAX-Density change ... 3.6260e-05 Tolerance : 1.0000e-07 Last RMS-Density change ... 9.9427e-07 Tolerance : 5.0000e-09 Last DIIS Error ... 2.4919e-03 Tolerance : 5.0000e-07 Last Orbital Gradient ... 1.1476e-05 Tolerance : 1.0000e-05 Last Orbital Rotation ... 1.7365e-05 Tolerance : 1.0000e-05 Total SCF time: 0 days 0 hours 0 min 17 sec Finished LeanSCF after 17.3 sec Maximum memory used throughout the entire LEANSCF-calculation: 24.8 MB ------------------------------------------------------------------------------- DFT DISPERSION CORRECTION DFTD4 V3.4.0 ------------------------------------------------------------------------------- ------------------------- ---------------- Dispersion correction -0.025466256 ------------------------- ---------------- ------------------------- -------------------- FINAL SINGLE POINT ENERGY -639.916143200147 ------------------------- -------------------- ------------------------------------------------------------------------------ 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 ( 9.2 sec) Dispersion correction ... done ( 0.0 sec) ------------------- DISPERSION GRADIENT ------------------- 1 N : 0.000337049 0.000224543 -0.000030072 2 C : 0.000412066 -0.000079525 -0.000049971 3 N : 0.000217787 -0.000329878 -0.000041310 4 C : 0.000255193 0.000411019 -0.000014427 5 C : -0.000260082 0.000044549 0.000028576 6 C : -0.000506901 -0.000069004 0.000049991 7 N : -0.000344303 0.000006446 0.000037385 8 C : -0.000011947 -0.000104152 -0.000003278 9 N : -0.000404466 -0.000302958 0.000024486 10 C : 0.000120111 -0.000529141 -0.000033536 11 O : 0.000438512 -0.000086176 -0.000056254 12 O : 0.000237199 0.000474980 -0.000015766 13 C : -0.000395401 0.000372748 0.000071623 14 H : -0.000078475 0.000076583 0.000006805 15 H : -0.000094096 -0.000055896 0.000006416 16 H : 0.000035291 -0.000095251 -0.000023442 17 H : 0.000014441 -0.000128282 -0.000019124 18 H : 0.000033430 -0.000123697 0.000029174 19 H : -0.000081717 0.000098999 -0.000006704 20 H : -0.000089127 0.000092829 0.000053961 21 H : 0.000165438 0.000101264 -0.000014535 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 ... 0.0016375067 RMS gradient ... 0.0002063064 MAX gradient ... 0.0005291414 ------------------ CARTESIAN GRADIENT ------------------ 1 N : 0.000386057 0.000309403 -0.000348194 2 C : 0.000077529 -0.000193593 -0.000125751 3 N : 0.000033425 -0.000290797 -0.000003390 4 C : -0.000297564 0.000335810 0.000626241 5 C : -0.000244777 0.000226156 -0.000191925 6 C : 0.000276847 0.000103727 -0.000008840 7 N : 0.000124801 -0.000427290 -0.000059438 8 C : -0.000278780 -0.000195003 0.000059653 9 N : 0.000131010 0.000052188 0.000046657 10 C : -0.000163498 -0.000146197 -0.000018489 11 O : -0.000177381 0.000111822 0.000129865 12 O : 0.000144262 -0.000315815 -0.000146779 13 C : -0.000363615 0.000748909 0.000050493 14 H : 0.000103897 -0.000108031 0.000014730 15 H : 0.000001228 0.000134949 0.000003595 16 H : 0.000020439 0.000031792 0.000020264 17 H : 0.000042282 -0.000011959 -0.000007248 18 H : -0.000007061 0.000038165 -0.000009296 19 H : 0.000107845 -0.000199380 -0.000119110 20 H : 0.000075519 -0.000183786 0.000048888 21 H : 0.000007535 -0.000021073 0.000038073 Difference to translation invariance: : 0.0000000000 0.0000000000 0.0000000000 Difference to rotation invariance: : -0.0000953428 0.0000409258 -0.0002478663 Norm of the Cartesian gradient ... 0.0016690247 RMS gradient ... 0.0002102773 MAX gradient ... 0.0007489089 ------- TIMINGS ------- Total SCF gradient time .... 11.804 sec Densities .... 0.001 sec ( 0.0%) One electron gradient .... 0.429 sec ( 3.6%) RI-J Coulomb gradient .... 2.176 sec ( 18.4%) XC gradient .... 9.169 sec ( 77.7%) 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 .... -639.916143200 Eh Current gradient norm .... 0.001669025 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 .... 0.999681483 Lowest eigenvalues of augmented Hessian: -0.000012158 0.006105047 0.013108399 0.014582670 0.017588515 Length of the computed step .... 0.025245579 The final length of the internal step .... 0.025245579 Converting the step to Cartesian space: Initial RMS(Int)= 0.0024637162 Transforming coordinates: Iter 0: RMS(Cart)= 0.0026439918 RMS(Int)= 0.6130970941 done Storing new coordinates .... done The predicted energy change is .... -0.000006083 Previously predicted energy change .... -0.000013751 Actually observed energy change .... -0.000017825 Ratio of predicted to observed change .... 1.296313363 New trust radius .... 0.700000000 .--------------------. ----------------------|Geometry convergence|------------------------- Item value Tolerance Converged --------------------------------------------------------------------- Energy change -0.0000178253 0.0000050000 NO RMS gradient 0.0001065839 0.0001000000 NO MAX gradient 0.0003201733 0.0003000000 NO RMS step 0.0024637162 0.0020000000 NO MAX step 0.0097176329 0.0040000000 NO ------------------------------------------------------------------------- ........................................................ Max(Bonds) 0.0006 Max(Angles) 0.16 Max(Dihed) 0.56 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) 1.4061 0.000254 -0.0006 1.4054 2. B(N 2,C 1) 1.4023 0.000116 -0.0002 1.4021 3. B(C 3,N 0) 1.4147 0.000266 -0.0005 1.4143 4. B(C 4,C 3) 1.4428 0.000112 -0.0003 1.4425 5. B(C 5,C 4) 1.3986 0.000097 -0.0002 1.3984 6. B(C 5,N 2) 1.3803 0.000033 0.0000 1.3803 7. B(N 6,C 4) 1.3859 -0.000003 -0.0001 1.3859 8. B(C 7,N 6) 1.3659 0.000031 -0.0000 1.3659 9. B(N 8,C 7) 1.3352 0.000089 -0.0001 1.3350 10. B(N 8,C 5) 1.3606 0.000077 -0.0002 1.3604 11. B(C 9,N 2) 1.4566 0.000076 -0.0002 1.4564 12. B(O 10,C 1) 1.2234 -0.000221 0.0003 1.2237 13. B(O 11,C 3) 1.2299 -0.000320 0.0004 1.2302 14. B(C 12,N 6) 1.4541 0.000259 -0.0006 1.4535 15. B(H 13,C 12) 1.1055 -0.000092 0.0003 1.1058 16. B(H 14,C 7) 1.0983 -0.000015 0.0000 1.0984 17. B(H 15,C 9) 1.1052 -0.000005 0.0000 1.1052 18. B(H 16,C 9) 1.1044 -0.000033 0.0001 1.1045 19. B(H 17,C 9) 1.1099 -0.000025 0.0001 1.1100 20. B(H 18,C 12) 1.1054 -0.000012 -0.0002 1.1052 21. B(H 19,C 12) 1.1086 -0.000008 0.0000 1.1086 22. B(H 20,N 0) 1.0239 -0.000007 0.0000 1.0239 23. A(C 1,N 0,C 3) 130.58 -0.000135 0.01 130.59 24. A(C 3,N 0,H 20) 115.63 0.000082 -0.01 115.62 25. A(C 1,N 0,H 20) 113.79 0.000052 0.01 113.79 26. A(N 0,C 1,N 2) 115.00 0.000113 -0.03 114.98 27. A(N 0,C 1,O 10) 122.25 -0.000095 0.01 122.26 28. A(N 2,C 1,O 10) 122.74 -0.000017 -0.02 122.73 29. A(C 1,N 2,C 9) 118.84 0.000146 -0.04 118.80 30. A(C 5,N 2,C 9) 121.42 -0.000001 0.01 121.43 31. A(C 1,N 2,C 5) 119.72 -0.000145 0.02 119.74 32. A(N 0,C 3,C 4) 109.22 0.000047 0.01 109.23 33. A(C 4,C 3,O 11) 128.57 0.000157 -0.05 128.52 34. A(N 0,C 3,O 11) 122.20 -0.000205 0.04 122.25 35. A(C 3,C 4,N 6) 131.58 0.000108 -0.03 131.55 36. A(C 3,C 4,C 5) 123.32 -0.000086 0.02 123.34 37. A(C 5,C 4,N 6) 105.08 -0.000022 0.01 105.09 38. A(N 2,C 5,C 4) 122.14 0.000206 -0.06 122.08 39. A(C 4,C 5,N 8) 111.51 -0.000079 0.02 111.53 40. A(N 2,C 5,N 8) 126.34 -0.000127 0.04 126.38 41. A(C 7,N 6,C 12) 128.19 0.000074 -0.03 128.16 42. A(C 4,N 6,C 12) 125.86 -0.000213 0.07 125.93 43. A(C 4,N 6,C 7) 105.89 0.000139 -0.04 105.85 44. A(N 6,C 7,N 8) 113.53 -0.000161 0.04 113.57 45. A(N 8,C 7,H 14) 125.07 0.000217 -0.07 125.00 46. A(N 6,C 7,H 14) 121.40 -0.000056 0.03 121.44 47. A(C 5,N 8,C 7) 103.99 0.000123 -0.03 103.96 48. A(H 16,C 9,H 17) 109.12 0.000012 -0.02 109.10 49. A(H 15,C 9,H 17) 108.20 0.000018 0.01 108.21 50. A(N 2,C 9,H 17) 111.07 -0.000051 0.03 111.10 51. A(H 15,C 9,H 16) 111.19 0.000008 -0.01 111.18 52. A(N 2,C 9,H 16) 108.21 0.000067 -0.03 108.18 53. A(N 2,C 9,H 15) 109.07 -0.000055 0.02 109.09 54. A(N 6,C 12,H 18) 109.55 -0.000297 0.12 109.67 55. A(N 6,C 12,H 13) 109.01 -0.000077 0.09 109.10 56. A(H 18,C 12,H 19) 107.95 0.000264 -0.16 107.79 57. A(H 13,C 12,H 19) 109.44 0.000151 -0.06 109.39 58. A(N 6,C 12,H 19) 110.69 -0.000216 0.09 110.78 59. A(H 13,C 12,H 18) 110.19 0.000179 -0.09 110.10 60. D(O 10,C 1,N 0,C 3) -179.28 0.000102 -0.56 -179.83 61. D(N 2,C 1,N 0,C 3) 1.00 0.000046 -0.26 0.74 62. D(O 10,C 1,N 0,H 20) 0.25 0.000028 0.08 0.33 63. D(N 2,C 1,N 0,H 20) -179.47 -0.000029 0.37 -179.09 64. D(C 9,N 2,C 1,N 0) -179.51 0.000015 -0.09 -179.60 65. D(C 9,N 2,C 1,O 10) 0.77 -0.000042 0.20 0.97 66. D(C 5,N 2,C 1,O 10) 179.12 -0.000036 0.25 179.37 67. D(C 5,N 2,C 1,N 0) -1.17 0.000021 -0.04 -1.21 68. D(O 11,C 3,N 0,H 20) 0.76 0.000098 -0.54 0.22 69. D(O 11,C 3,N 0,C 1) -179.72 0.000023 0.11 -179.61 70. D(C 4,C 3,N 0,C 1) -0.14 -0.000102 0.50 0.35 71. D(C 4,C 3,N 0,H 20) -179.67 -0.000026 -0.15 -179.82 72. D(N 6,C 4,C 3,N 0) -178.96 0.000070 -0.22 -179.17 73. D(C 5,C 4,C 3,O 11) 178.98 -0.000033 -0.05 178.93 74. D(C 5,C 4,C 3,N 0) -0.56 0.000104 -0.47 -1.03 75. D(N 6,C 4,C 3,O 11) 0.58 -0.000067 0.20 0.78 76. D(N 8,C 5,C 4,N 6) -0.12 -0.000040 0.08 -0.04 77. D(N 2,C 5,C 4,N 6) 179.12 -0.000029 0.05 179.17 78. D(N 2,C 5,C 4,C 3) 0.36 -0.000057 0.24 0.60 79. D(N 8,C 5,N 2,C 9) -1.98 0.000008 0.04 -1.94 80. D(N 8,C 5,N 2,C 1) 179.71 -0.000001 -0.01 179.71 81. D(N 8,C 5,C 4,C 3) -178.88 -0.000068 0.28 -178.60 82. D(C 4,C 5,N 2,C 9) 178.89 -0.000006 0.08 178.97 83. D(C 4,C 5,N 2,C 1) 0.59 -0.000014 0.03 0.62 84. D(C 12,N 6,C 4,C 5) 177.77 0.000034 -0.07 177.69 85. D(C 12,N 6,C 4,C 3) -3.62 0.000062 -0.29 -3.91 86. D(C 7,N 6,C 4,C 5) 0.19 0.000037 -0.07 0.12 87. D(C 7,N 6,C 4,C 3) 178.81 0.000065 -0.29 178.52 88. D(H 14,C 7,N 6,C 4) 179.94 -0.000011 0.00 179.95 89. D(N 8,C 7,N 6,C 12) -177.71 -0.000011 0.04 -177.68 90. D(N 8,C 7,N 6,C 4) -0.21 -0.000023 0.03 -0.18 91. D(H 14,C 7,N 6,C 12) 2.45 0.000002 0.01 2.45 92. D(C 5,N 8,C 7,H 14) 179.97 -0.000015 0.05 180.02 93. D(C 5,N 8,C 7,N 6) 0.14 -0.000001 0.02 0.15 94. D(C 7,N 8,C 5,C 4) -0.00 0.000026 -0.06 -0.06 95. D(C 7,N 8,C 5,N 2) -179.20 0.000011 -0.02 -179.23 96. D(H 17,C 9,N 2,C 1) 79.92 -0.000008 -0.09 79.83 97. D(H 16,C 9,N 2,C 5) 21.34 0.000015 -0.16 21.18 98. D(H 16,C 9,N 2,C 1) -160.34 0.000019 -0.11 -160.45 99. D(H 15,C 9,N 2,C 5) 142.43 0.000033 -0.18 142.25 100. D(H 15,C 9,N 2,C 1) -39.25 0.000036 -0.13 -39.38 101. D(H 19,C 12,N 6,C 4) -73.88 0.000016 -0.01 -73.89 102. D(H 18,C 12,N 6,C 7) -137.92 0.000018 -0.08 -138.00 103. D(H 18,C 12,N 6,C 4) 45.04 0.000023 -0.07 44.97 104. D(H 13,C 12,N 6,C 7) -17.28 0.000008 -0.06 -17.34 105. D(H 13,C 12,N 6,C 4) 165.69 0.000013 -0.06 165.63 ---------------------------------------------------------------------------- Geometry step timings: Preparation and reading OPT file: 0.000 s ( 0.814 %) Internal coordinates : 0.000 s ( 0.995 %) B/P matrices and projection : 0.001 s (34.811 %) Hessian update/contruction : 0.000 s ( 9.894 %) Making the step : 0.001 s (29.110 %) Converting the step to Cartesian: 0.000 s ( 2.926 %) Storing new data : 0.000 s ( 1.176 %) Checking convergence : 0.000 s ( 1.478 %) Final printing : 0.001 s (18.793 %) Total time : 0.003 s Time for energy+gradient : 30.890 s Time for complete geometry iter : 30.920 s ************************************************************* * GEOMETRY OPTIMIZATION CYCLE 9 * ************************************************************* --------------------------------- CARTESIAN COORDINATES (ANGSTROEM) --------------------------------- N 1.486951 0.623189 -0.141651 C 1.694374 -0.764854 -0.216158 N 0.531384 -1.543152 -0.128853 C 0.295887 1.368113 0.021186 C -0.821272 0.461372 0.123472 C -0.692618 -0.928794 0.043749 N -2.179770 0.690012 0.274463 C -2.767452 -0.543033 0.278955 N -1.900018 -1.548233 0.139468 C 0.651665 -2.993389 -0.188016 O 2.807827 -1.252363 -0.357683 O 0.290720 2.597717 0.059608 C -2.812218 1.986953 0.449348 H -3.900671 1.884012 0.283709 H -3.854314 -0.659209 0.386927 H 1.418277 -3.262259 -0.937330 H -0.334585 -3.410220 -0.459013 H 0.964468 -3.408745 0.792684 H -2.385190 2.709044 -0.270149 H -2.630764 2.378563 1.470468 H 2.346277 1.174164 -0.221983 ---------------------------- CARTESIAN COORDINATES (A.U.) ---------------------------- NO LB ZA FRAG MASS X Y Z 0 N 7.0000 0 14.007 2.809930 1.177657 -0.267682 1 C 6.0000 0 12.011 3.201902 -1.445365 -0.408480 2 N 7.0000 0 14.007 1.004170 -2.916135 -0.243497 3 C 6.0000 0 12.011 0.559145 2.585358 0.040035 4 C 6.0000 0 12.011 -1.551979 0.871867 0.233328 5 C 6.0000 0 12.011 -1.308859 -1.755167 0.082673 6 N 7.0000 0 14.007 -4.119169 1.303933 0.518659 7 C 6.0000 0 12.011 -5.229726 -1.026184 0.527148 8 N 7.0000 0 14.007 -3.590514 -2.925736 0.263557 9 C 6.0000 0 12.011 1.231468 -5.656685 -0.355299 10 O 8.0000 0 15.999 5.306025 -2.366624 -0.675922 11 O 8.0000 0 15.999 0.549382 4.908974 0.112643 12 C 6.0000 0 12.011 -5.314321 3.754797 0.849145 13 H 1.0000 0 1.008 -7.371201 3.560266 0.536133 14 H 1.0000 0 1.008 -7.283597 -1.245725 0.731187 15 H 1.0000 0 1.008 2.680156 -6.164777 -1.771297 16 H 1.0000 0 1.008 -0.632275 -6.444382 -0.867408 17 H 1.0000 0 1.008 1.822580 -6.441595 1.497956 18 H 1.0000 0 1.008 -4.507355 5.119351 -0.510507 19 H 1.0000 0 1.008 -4.971424 4.494832 2.778782 20 H 1.0000 0 1.008 4.433821 2.218848 -0.419487 -------------------------------- INTERNAL COORDINATES (ANGSTROEM) -------------------------------- N 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 1.405432232764 0.00000000 0.00000000 N 2 1 0 1.402110876561 114.99280289 0.00000000 C 1 2 3 1.414234978948 130.58810163 0.73742204 C 4 1 2 1.442457662043 109.22770729 0.35227277 C 3 2 1 1.380365068088 119.75096412 358.79334808 N 5 4 1 1.385854331634 131.54534057 180.83485114 C 7 5 4 1.365939159567 105.85332911 178.51725496 N 8 7 5 1.335036802666 113.56526509 359.82146821 C 3 2 1 1.456418563348 118.79664016 180.39953896 O 2 1 3 1.223712967783 122.26771326 179.42980265 O 4 1 2 1.230215480416 122.24929738 180.39707255 C 7 5 4 1.453489186219 125.93416171 356.08682163 H 13 7 5 1.105787017667 109.09971382 165.63268298 H 8 7 5 1.098373295636 121.43523085 179.94946383 H 10 3 2 1.105195534180 109.09126054 320.61600174 H 10 3 2 1.104480536682 108.18097640 199.55138028 H 10 3 2 1.110017723174 111.09919649 79.82547907 H 13 7 5 1.105189474861 109.66605398 44.97338920 H 13 7 5 1.108588753159 110.78182633 286.10833592 H 1 2 3 1.023946989493 113.79174250 180.90543975 --------------------------- INTERNAL COORDINATES (A.U.) --------------------------- N 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 2.655882019709 0.00000000 0.00000000 N 2 1 0 2.649605566093 114.99280289 0.00000000 C 1 2 3 2.672516799223 130.58810163 0.73742204 C 4 1 2 2.725849941038 109.22770729 0.35227277 C 3 2 1 2.608511943517 119.75096412 358.79334808 N 5 4 1 2.618885148296 131.54534057 180.83485114 C 7 5 4 2.581250927179 105.85332911 178.51725496 N 8 7 5 2.522853935744 113.56526509 359.82146821 C 3 2 1 2.752232221086 118.79664016 180.39953896 O 2 1 3 2.312482375637 122.26771326 179.42980265 O 4 1 2 2.324770343696 122.24929738 180.39707255 C 7 5 4 2.746696500570 125.93416171 356.08682163 H 13 7 5 2.089634625837 109.09971382 165.63268298 H 8 7 5 2.075624721564 121.43523085 179.94946383 H 10 3 2 2.088516884033 109.09126054 320.61600174 H 10 3 2 2.087165734575 108.18097640 199.55138028 H 10 3 2 2.097629500598 111.09919649 79.82547907 H 13 7 5 2.088505433579 109.66605398 44.97338920 H 13 7 5 2.094929138615 110.78182633 286.10833592 H 1 2 3 1.934979385794 113.79174250 180.90543975 ------------------------------------------------------------------------------ ___ / \ - 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 ... 4592 Total number of primitive shell pairs ... 19499 Primitive shell pairs kept ... 11766 la=0 lb=0: 1339 shell pairs la=1 lb=0: 1654 shell pairs la=1 lb=1: 535 shell pairs la=2 lb=0: 600 shell pairs la=2 lb=1: 384 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 = 9.64 MB left = 4086.36 MB needed = 0.76 Data fit in memory = YES Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.0 sec) Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 805.891647882984 Eh Diagonalization of the overlap matrix: Smallest eigenvalue ... 7.163e-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 ... 103832 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 1.3 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 *** *** Initializing SOSCF *** ---------------------------------------S-O-S-C-F-------------------------------------- Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec) -------------------------------------------------------------------------------------- 1 -639.8906505596216903 0.00e+00 1.27e-04 3.66e-03 1.06e-04 2.0 *** Restarting incremental Fock matrix formation *** 2 -639.8906760039933488 -2.54e-05 4.31e-05 1.28e-03 8.93e-05 2.1 3 -639.8906765849219482 -5.81e-07 3.42e-05 8.62e-04 2.55e-04 1.7 4 -639.8906766628638252 -7.79e-08 2.89e-05 8.13e-04 1.69e-04 1.6 5 -639.8906778349532942 -1.17e-06 9.45e-06 3.08e-04 5.95e-05 1.5 6 -639.8906775601285517 2.75e-07 8.72e-06 2.12e-04 1.27e-04 1.4 7 -639.8906779437011210 -3.84e-07 3.59e-06 1.47e-04 2.55e-05 1.4 8 -639.8906778996265530 4.41e-08 2.60e-06 1.08e-04 5.77e-05 1.2 9 -639.8906779584447122 -5.88e-08 9.05e-07 2.62e-05 4.03e-06 1.2 10 -639.8906779552442003 3.20e-09 5.67e-07 1.94e-05 6.19e-06 1.2 **** Energy Check signals convergence **** ***************************************************** * SUCCESS * * SCF CONVERGED AFTER 10 CYCLES * ***************************************************** **** ENERGY FILE WAS UPDATED (orca.en.tmp) **** ---------------- TOTAL SCF ENERGY ---------------- Total Energy : -639.89067795762753 Eh -17412.31057 eV Components: Nuclear Repulsion : 805.89164788298444 Eh 21929.42661 eV Electronic Energy : -1445.78232584061197 Eh -39341.73718 eV One Electron Energy: -2469.69480267253539 Eh -67203.81216 eV Two Electron Energy: 1023.91247683192341 Eh 27862.07498 eV Virial components: Potential Energy : -1273.73970987994790 Eh -34660.21960 eV Kinetic Energy : 633.84903192232025 Eh 17247.90903 eV Virial Ratio : 2.00953167983389 DFT components: N(Alpha) : 47.000026634193 electrons N(Beta) : 47.000026634193 electrons N(Total) : 94.000053268386 electrons E(X) : -81.787872671569 Eh E(C) : -3.208287577460 Eh E(XC) : -84.996160249028 Eh --------------- SCF CONVERGENCE --------------- Last Energy change ... -3.2005e-09 Tolerance : 1.0000e-08 Last MAX-Density change ... 1.9367e-05 Tolerance : 1.0000e-07 Last RMS-Density change ... 5.6721e-07 Tolerance : 5.0000e-09 Last DIIS Error ... 2.2089e-03 Tolerance : 5.0000e-07 Last Orbital Gradient ... 6.1913e-06 Tolerance : 1.0000e-05 Last Orbital Rotation ... 9.5095e-06 Tolerance : 1.0000e-05 Total SCF time: 0 days 0 hours 0 min 16 sec Finished LeanSCF after 16.7 sec Maximum memory used throughout the entire LEANSCF-calculation: 24.8 MB ------------------------------------------------------------------------------- DFT DISPERSION CORRECTION DFTD4 V3.4.0 ------------------------------------------------------------------------------- ------------------------- ---------------- Dispersion correction -0.025468421 ------------------------- ---------------- ------------------------- -------------------- FINAL SINGLE POINT ENERGY -639.916146379083 ------------------------- -------------------- ------------------------------------------------------------------------------ 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 ( 8.9 sec) Dispersion correction ... done ( 0.0 sec) ------------------- DISPERSION GRADIENT ------------------- 1 N : 0.000336955 0.000224369 -0.000028669 2 C : 0.000411792 -0.000079667 -0.000049107 3 N : 0.000217801 -0.000329586 -0.000040692 4 C : 0.000254990 0.000410761 -0.000015649 5 C : -0.000263448 0.000042281 0.000028650 6 C : -0.000515025 -0.000066298 0.000050790 7 N : -0.000343313 0.000005593 0.000037351 8 C : -0.000001002 -0.000103715 -0.000004311 9 N : -0.000404587 -0.000302865 0.000024118 10 C : 0.000120189 -0.000529048 -0.000033620 11 O : 0.000438471 -0.000086264 -0.000056165 12 O : 0.000236934 0.000475115 -0.000017069 13 C : -0.000395546 0.000372721 0.000072237 14 H : -0.000078450 0.000076572 0.000006877 15 H : -0.000093772 -0.000055854 0.000006276 16 H : 0.000035363 -0.000095275 -0.000023519 17 H : 0.000014447 -0.000128314 -0.000019115 18 H : 0.000033418 -0.000123637 0.000029100 19 H : -0.000081552 0.000098995 -0.000006559 20 H : -0.000089090 0.000092790 0.000054159 21 H : 0.000165424 0.000101324 -0.000015085 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 ... 0.0016398621 RMS gradient ... 0.0002066032 MAX gradient ... 0.0005290483 ------------------ CARTESIAN GRADIENT ------------------ 1 N : 0.000094861 -0.000125002 -0.000053547 2 C : -0.000190694 0.000155347 0.000679314 3 N : 0.000030931 -0.000066863 -0.000212340 4 C : -0.000175824 -0.000212319 -0.000474980 5 C : -0.000121132 0.000002804 -0.000050255 6 C : -0.000104956 0.000099021 0.000130632 7 N : 0.000200911 -0.000083525 0.000133693 8 C : 0.000164371 -0.000078799 -0.000033322 9 N : 0.000081424 0.000065146 -0.000071683 10 C : 0.000025270 0.000065527 -0.000000065 11 O : 0.000096498 -0.000045628 -0.000238003 12 O : 0.000037153 0.000100384 0.000239206 13 C : 0.000028191 0.000130756 -0.000046189 14 H : -0.000073202 0.000056712 -0.000015193 15 H : -0.000012396 0.000026310 -0.000005684 16 H : 0.000012998 0.000010307 0.000004355 17 H : -0.000022470 -0.000004804 -0.000021220 18 H : -0.000016239 -0.000019235 0.000037616 19 H : -0.000071723 -0.000080255 0.000109141 20 H : 0.000039379 0.000020349 -0.000054022 21 H : -0.000023351 -0.000016233 -0.000057455 Difference to translation invariance: : -0.0000000000 0.0000000000 0.0000000000 Difference to rotation invariance: : -0.0000949879 0.0000302351 -0.0002532891 Norm of the Cartesian gradient ... 0.0011311044 RMS gradient ... 0.0001425058 MAX gradient ... 0.0006793144 ------- TIMINGS ------- Total SCF gradient time .... 11.442 sec Densities .... 0.001 sec ( 0.0%) One electron gradient .... 0.370 sec ( 3.2%) RI-J Coulomb gradient .... 2.116 sec ( 18.5%) XC gradient .... 8.928 sec ( 78.0%) 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 .... -639.916146379 Eh Current gradient norm .... 0.001131104 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 .... 0.999891308 Lowest eigenvalues of augmented Hessian: -0.000005560 0.005453233 0.012204276 0.015108238 0.017698766 Length of the computed step .... 0.014745123 The final length of the internal step .... 0.014745123 Converting the step to Cartesian space: Initial RMS(Int)= 0.0014389767 Transforming coordinates: Iter 0: RMS(Cart)= 0.0019647627 RMS(Int)= 0.0014380617 done Storing new coordinates .... done The predicted energy change is .... -0.000002781 Previously predicted energy change .... -0.000006083 Actually observed energy change .... -0.000003179 Ratio of predicted to observed change .... 0.522617186 New trust radius .... 0.700000000 .--------------------. ----------------------|Geometry convergence|------------------------- Item value Tolerance Converged --------------------------------------------------------------------- Energy change -0.0000031789 0.0000050000 YES RMS gradient 0.0000649380 0.0001000000 YES MAX gradient 0.0001765620 0.0003000000 YES RMS step 0.0014389767 0.0020000000 YES MAX step 0.0058128449 0.0040000000 NO ------------------------------------------------------------------------- ........................................................ Max(Bonds) 0.0003 Max(Angles) 0.02 Max(Dihed) 0.33 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) 1.4054 -0.000167 0.0001 1.4055 2. B(N 2,C 1) 1.4021 -0.000090 0.0000 1.4021 3. B(C 3,N 0) 1.4142 0.000014 -0.0001 1.4142 4. B(C 4,C 3) 1.4425 -0.000128 0.0000 1.4425 5. B(C 5,C 4) 1.3984 -0.000082 0.0000 1.3984 6. B(C 5,N 2) 1.3804 -0.000003 -0.0000 1.3803 7. B(N 6,C 4) 1.3859 -0.000177 0.0001 1.3860 8. B(C 7,N 6) 1.3659 -0.000013 0.0000 1.3659 9. B(N 8,C 7) 1.3350 -0.000074 0.0000 1.3351 10. B(N 8,C 5) 1.3604 -0.000159 0.0001 1.3605 11. B(C 9,N 2) 1.4564 -0.000056 -0.0000 1.4564 12. B(O 10,C 1) 1.2237 0.000133 -0.0000 1.2237 13. B(O 11,C 3) 1.2302 0.000108 0.0000 1.2302 14. B(C 12,N 6) 1.4535 0.000143 -0.0002 1.4533 15. B(H 13,C 12) 1.1058 0.000071 -0.0000 1.1057 16. B(H 14,C 7) 1.0984 0.000009 -0.0000 1.0984 17. B(H 15,C 9) 1.1052 0.000006 0.0000 1.1052 18. B(H 16,C 9) 1.1045 0.000025 -0.0000 1.1045 19. B(H 17,C 9) 1.1100 0.000035 -0.0000 1.1100 20. B(H 18,C 12) 1.1052 -0.000154 0.0003 1.1055 21. B(H 19,C 12) 1.1086 -0.000037 0.0001 1.1086 22. B(H 20,N 0) 1.0239 -0.000023 0.0000 1.0240 23. A(C 1,N 0,C 3) 130.59 -0.000019 0.01 130.60 24. A(C 3,N 0,H 20) 115.62 0.000013 -0.00 115.62 25. A(C 1,N 0,H 20) 113.79 0.000006 -0.00 113.79 26. A(N 0,C 1,N 2) 114.99 0.000027 0.02 115.01 27. A(N 0,C 1,O 10) 122.27 -0.000016 0.01 122.27 28. A(N 2,C 1,O 10) 122.74 -0.000013 0.00 122.74 29. A(C 1,N 2,C 9) 118.80 -0.000005 -0.00 118.79 30. A(C 5,N 2,C 9) 121.43 0.000034 0.00 121.43 31. A(C 1,N 2,C 5) 119.75 -0.000030 0.02 119.77 32. A(N 0,C 3,C 4) 109.23 0.000030 0.00 109.23 33. A(C 4,C 3,O 11) 128.52 -0.000006 -0.01 128.51 34. A(N 0,C 3,O 11) 122.25 -0.000024 0.00 122.25 35. A(C 3,C 4,N 6) 131.55 -0.000007 -0.01 131.54 36. A(C 3,C 4,C 5) 123.34 -0.000035 0.01 123.35 37. A(C 5,C 4,N 6) 105.09 0.000043 -0.00 105.09 38. A(N 2,C 5,C 4) 122.08 0.000025 -0.01 122.08 39. A(C 4,C 5,N 8) 111.53 0.000028 -0.00 111.53 40. A(N 2,C 5,N 8) 126.38 -0.000053 0.01 126.39 41. A(C 7,N 6,C 12) 128.16 0.000063 -0.01 128.15 42. A(C 4,N 6,C 12) 125.93 0.000004 0.01 125.94 43. A(C 4,N 6,C 7) 105.85 -0.000066 0.00 105.86 44. A(N 6,C 7,N 8) 113.57 0.000043 -0.00 113.57 45. A(N 8,C 7,H 14) 125.00 0.000004 -0.01 124.99 46. A(N 6,C 7,H 14) 121.44 -0.000047 0.01 121.44 47. A(C 5,N 8,C 7) 103.96 -0.000048 0.00 103.96 48. A(H 16,C 9,H 17) 109.10 -0.000011 -0.00 109.09 49. A(H 15,C 9,H 17) 108.21 0.000019 -0.00 108.21 50. A(N 2,C 9,H 17) 111.10 0.000011 0.00 111.10 51. A(H 15,C 9,H 16) 111.18 0.000008 0.00 111.18 52. A(N 2,C 9,H 16) 108.18 -0.000011 -0.00 108.18 53. A(N 2,C 9,H 15) 109.09 -0.000015 0.01 109.10 54. A(N 6,C 12,H 18) 109.67 0.000001 0.01 109.68 55. A(N 6,C 12,H 13) 109.10 0.000103 -0.00 109.10 56. A(H 18,C 12,H 19) 107.79 -0.000057 -0.01 107.79 57. A(H 13,C 12,H 19) 109.39 0.000008 -0.01 109.38 58. A(N 6,C 12,H 19) 110.78 -0.000010 0.01 110.79 59. A(H 13,C 12,H 18) 110.10 -0.000048 -0.00 110.09 60. D(O 10,C 1,N 0,C 3) -179.83 -0.000116 0.05 -179.79 61. D(N 2,C 1,N 0,C 3) 0.74 0.000082 -0.29 0.45 62. D(O 10,C 1,N 0,H 20) 0.34 -0.000117 0.22 0.55 63. D(N 2,C 1,N 0,H 20) -179.09 0.000081 -0.12 -179.22 64. D(C 9,N 2,C 1,N 0) -179.60 -0.000081 0.08 -179.52 65. D(C 9,N 2,C 1,O 10) 0.97 0.000117 -0.26 0.72 66. D(C 5,N 2,C 1,O 10) 179.37 0.000087 -0.06 179.30 67. D(C 5,N 2,C 1,N 0) -1.21 -0.000112 0.27 -0.93 68. D(O 11,C 3,N 0,H 20) 0.23 -0.000145 0.16 0.39 69. D(O 11,C 3,N 0,C 1) -179.60 -0.000146 0.33 -179.27 70. D(C 4,C 3,N 0,C 1) 0.35 0.000008 0.15 0.50 71. D(C 4,C 3,N 0,H 20) -179.82 0.000009 -0.02 -179.84 72. D(N 6,C 4,C 3,N 0) -179.17 -0.000097 0.11 -179.05 73. D(C 5,C 4,C 3,O 11) 178.93 0.000098 -0.20 178.73 74. D(C 5,C 4,C 3,N 0) -1.02 -0.000068 -0.00 -1.02 75. D(N 6,C 4,C 3,O 11) 0.79 0.000069 -0.09 0.70 76. D(N 8,C 5,C 4,N 6) -0.04 0.000069 -0.08 -0.12 77. D(N 2,C 5,C 4,N 6) 179.17 0.000060 -0.08 179.09 78. D(N 2,C 5,C 4,C 3) 0.61 0.000038 0.01 0.62 79. D(N 8,C 5,N 2,C 9) -1.94 0.000020 0.05 -1.89 80. D(N 8,C 5,N 2,C 1) 179.71 0.000051 -0.15 179.56 81. D(N 8,C 5,C 4,C 3) -178.60 0.000047 0.01 -178.59 82. D(C 4,C 5,N 2,C 9) 178.98 0.000029 0.05 179.02 83. D(C 4,C 5,N 2,C 1) 0.63 0.000061 -0.15 0.48 84. D(C 12,N 6,C 4,C 5) 177.69 -0.000018 0.02 177.71 85. D(C 12,N 6,C 4,C 3) -3.91 0.000006 -0.08 -4.00 86. D(C 7,N 6,C 4,C 5) 0.12 -0.000055 0.06 0.18 87. D(C 7,N 6,C 4,C 3) 178.52 -0.000031 -0.04 178.47 88. D(H 14,C 7,N 6,C 4) 179.95 0.000031 -0.04 179.91 89. D(N 8,C 7,N 6,C 12) -177.68 -0.000010 0.02 -177.66 90. D(N 8,C 7,N 6,C 4) -0.18 0.000025 -0.02 -0.20 91. D(H 14,C 7,N 6,C 12) 2.45 -0.000004 -0.00 2.45 92. D(C 5,N 8,C 7,H 14) -179.98 0.000010 -0.01 -179.99 93. D(C 5,N 8,C 7,N 6) 0.15 0.000017 -0.03 0.12 94. D(C 7,N 8,C 5,C 4) -0.06 -0.000053 0.07 0.00 95. D(C 7,N 8,C 5,N 2) -179.23 -0.000045 0.07 -179.16 96. D(H 17,C 9,N 2,C 1) 79.83 0.000024 -0.01 79.82 97. D(H 16,C 9,N 2,C 5) 21.19 0.000041 -0.22 20.97 98. D(H 16,C 9,N 2,C 1) -160.45 0.000009 -0.02 -160.46 99. D(H 15,C 9,N 2,C 5) 142.25 0.000034 -0.21 142.04 100. D(H 15,C 9,N 2,C 1) -39.38 0.000002 -0.01 -39.39 101. D(H 19,C 12,N 6,C 4) -73.89 0.000057 -0.02 -73.91 102. D(H 18,C 12,N 6,C 7) -138.00 0.000022 -0.06 -138.06 103. D(H 18,C 12,N 6,C 4) 44.97 -0.000018 -0.01 44.96 104. D(H 13,C 12,N 6,C 7) -17.34 0.000028 -0.06 -17.40 105. D(H 13,C 12,N 6,C 4) 165.63 -0.000013 -0.01 165.62 ---------------------------------------------------------------------------- Geometry step timings: Preparation and reading OPT file: 0.000 s ( 1.322 %) Internal coordinates : 0.000 s ( 1.412 %) B/P matrices and projection : 0.001 s (32.502 %) Hessian update/contruction : 0.000 s (10.123 %) Making the step : 0.001 s (28.868 %) Converting the step to Cartesian: 0.000 s ( 2.914 %) Storing new data : 0.000 s ( 1.172 %) Checking convergence : 0.000 s ( 1.472 %) Final printing : 0.001 s (20.186 %) Total time : 0.003 s Time for energy+gradient : 29.722 s Time for complete geometry iter : 29.751 s ************************************************************* * GEOMETRY OPTIMIZATION CYCLE 10 * ************************************************************* --------------------------------- CARTESIAN COORDINATES (ANGSTROEM) --------------------------------- N 1.487166 0.623158 -0.140297 C 1.694221 -0.764821 -0.218052 N 0.531498 -1.543185 -0.127669 C 0.296251 1.368060 0.022977 C -0.820955 0.461285 0.125210 C -0.692487 -0.928917 0.045084 N -2.179733 0.690093 0.274466 C -2.767525 -0.542911 0.278916 N -1.900034 -1.548264 0.140662 C 0.651690 -2.993368 -0.188165 O 2.807717 -1.252459 -0.358696 O 0.290622 2.597756 0.058430 C -2.812310 1.986864 0.448646 H -3.900468 1.883944 0.281366 H -3.854432 -0.659125 0.386298 H 1.415825 -3.261829 -0.940156 H -0.335449 -3.410064 -0.456075 H 0.967730 -3.409331 0.791202 H -2.384201 2.709473 -0.270114 H -2.632629 2.378374 1.470176 H 2.346459 1.174152 -0.221005 ---------------------------- CARTESIAN COORDINATES (A.U.) ---------------------------- NO LB ZA FRAG MASS X Y Z 0 N 7.0000 0 14.007 2.810337 1.177598 -0.265123 1 C 6.0000 0 12.011 3.201614 -1.445302 -0.412059 2 N 7.0000 0 14.007 1.004386 -2.916197 -0.241259 3 C 6.0000 0 12.011 0.559833 2.585258 0.043420 4 C 6.0000 0 12.011 -1.551380 0.871703 0.236612 5 C 6.0000 0 12.011 -1.308610 -1.755399 0.085196 6 N 7.0000 0 14.007 -4.119098 1.304087 0.518665 7 C 6.0000 0 12.011 -5.229865 -1.025953 0.527075 8 N 7.0000 0 14.007 -3.590544 -2.925795 0.265812 9 C 6.0000 0 12.011 1.231515 -5.656645 -0.355581 10 O 8.0000 0 15.999 5.305816 -2.366804 -0.677838 11 O 8.0000 0 15.999 0.549197 4.909048 0.110417 12 C 6.0000 0 12.011 -5.314495 3.754630 0.847818 13 H 1.0000 0 1.008 -7.370816 3.560139 0.531705 14 H 1.0000 0 1.008 -7.283821 -1.245565 0.729997 15 H 1.0000 0 1.008 2.675521 -6.163964 -1.776637 16 H 1.0000 0 1.008 -0.633906 -6.444088 -0.861857 17 H 1.0000 0 1.008 1.828744 -6.442701 1.495154 18 H 1.0000 0 1.008 -4.505488 5.120161 -0.510442 19 H 1.0000 0 1.008 -4.974947 4.494476 2.778229 20 H 1.0000 0 1.008 4.434164 2.218825 -0.417640 -------------------------------- INTERNAL COORDINATES (ANGSTROEM) -------------------------------- N 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 1.405490621963 0.00000000 0.00000000 N 2 1 0 1.402121498359 114.99156564 0.00000000 C 1 2 3 1.414148383307 130.58965810 0.44597188 C 4 1 2 1.442511639583 109.22582803 0.50325675 C 3 2 1 1.380329040338 119.75932103 359.06382774 N 5 4 1 1.385968098486 131.54043649 180.95011489 C 7 5 4 1.365949964207 105.85510702 178.47419527 N 8 7 5 1.335061605861 113.56561037 359.80539261 C 3 2 1 1.456411826374 118.79295338 180.47600932 O 2 1 3 1.223700820882 122.27199798 179.76428123 O 4 1 2 1.230220523482 122.25615395 180.73387585 C 7 5 4 1.453309206835 125.94024332 356.00662746 H 13 7 5 1.105741089765 109.09657805 165.62155225 H 8 7 5 1.098363854281 121.44339775 179.90913587 H 10 3 2 1.105198629767 109.09833028 320.60344619 H 10 3 2 1.104470080292 108.17890179 199.53341600 H 10 3 2 1.109984519196 111.09963852 79.81411255 H 13 7 5 1.105465955010 109.68032456 44.95900211 H 13 7 5 1.108642273884 110.79308075 286.08630938 H 1 2 3 1.023958541745 113.79144293 180.78591673 --------------------------- INTERNAL COORDINATES (A.U.) --------------------------- N 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 2.655992359305 0.00000000 0.00000000 N 2 1 0 2.649625638382 114.99156564 0.00000000 C 1 2 3 2.672353157179 130.58965810 0.44597188 C 4 1 2 2.725951943806 109.22582803 0.50325675 C 3 2 1 2.608443860936 119.75932103 359.06382774 N 5 4 1 2.619100136490 131.54043649 180.95011489 C 7 5 4 2.581271344990 105.85510702 178.47419527 N 8 7 5 2.522900806991 113.56561037 359.80539261 C 3 2 1 2.752219490050 118.79295338 180.47600932 O 2 1 3 2.312459421322 122.27199798 179.76428123 O 4 1 2 2.324779873710 122.25615395 180.73387585 C 7 5 4 2.746356388825 125.94024332 356.00662746 H 13 7 5 2.089547834680 109.09657805 165.62155225 H 8 7 5 2.075606879989 121.44339775 179.90913587 H 10 3 2 2.088522733844 109.09833028 320.60344619 H 10 3 2 2.087145974863 108.17890179 199.53341600 H 10 3 2 2.097566754173 111.09963852 79.81411255 H 13 7 5 2.089027905343 109.68032456 44.95900211 H 13 7 5 2.095030278128 110.79308075 286.08630938 H 1 2 3 1.935001216388 113.79144293 180.78591673 ------------------------------------------------------------------------------ ___ / \ - 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 ... 4592 Total number of primitive shell pairs ... 19499 Primitive shell pairs kept ... 11768 la=0 lb=0: 1339 shell pairs la=1 lb=0: 1654 shell pairs la=1 lb=1: 535 shell pairs la=2 lb=0: 600 shell pairs la=2 lb=1: 384 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 = 9.64 MB left = 4086.36 MB needed = 0.76 Data fit in memory = YES Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.0 sec) Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 805.884434249385 Eh Diagonalization of the overlap matrix: Smallest eigenvalue ... 7.166e-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 ... 103836 Total number of batches ... 1632 Average number of points per batch ... 63 Average number of grid points per atom ... 4945 Grids setup in 1.2 sec Initializing property integral containers ... done ( 0.0 sec) SHARK setup successfully completed in 1.3 seconds Maximum memory used throughout the entire STARTUP-calculation: 44.1 MB Occupation numbers will be reassigned to an Aufbau configuration **** ENERGY FILE WAS UPDATED (orca.en.tmp) **** Finished Guess after 0.1 sec Maximum memory used throughout the entire GUESS-calculation: 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 -639.8906684112955645 0.00e+00 5.25e-05 1.23e-03 8.53e-05 2.1 *** Restarting incremental Fock matrix formation *** 2 -639.8906800180945993 -1.16e-05 1.94e-05 4.16e-04 7.43e-05 2.1 3 -639.8906808309657208 -8.13e-07 3.98e-06 1.38e-04 1.28e-05 1.6 4 -639.8906808041533623 2.68e-08 2.79e-06 1.06e-04 2.98e-05 1.5 5 -639.8906808424339943 -3.83e-08 1.87e-06 6.95e-05 7.80e-06 1.4 6 -639.8906808370284125 5.41e-09 1.08e-06 3.82e-05 1.27e-05 1.3 **** Energy Check signals convergence **** ***************************************************** * SUCCESS * * SCF CONVERGED AFTER 6 CYCLES * ***************************************************** **** ENERGY FILE WAS UPDATED (orca.en.tmp) **** ---------------- TOTAL SCF ENERGY ---------------- Total Energy : -639.89068084867927 Eh -17412.31065 eV Components: Nuclear Repulsion : 805.88443424938509 Eh 21929.23032 eV Electronic Energy : -1445.77511509806436 Eh -39341.54097 eV One Electron Energy: -2469.68024213291028 Eh -67203.41594 eV Two Electron Energy: 1023.90512703484580 Eh 27861.87498 eV Virial components: Potential Energy : -1273.73903476230225 Eh -34660.20123 eV Kinetic Energy : 633.84835391362299 Eh 17247.89058 eV Virial Ratio : 2.00953276426096 DFT components: N(Alpha) : 47.000026533624 electrons N(Beta) : 47.000026533624 electrons N(Total) : 94.000053067247 electrons E(X) : -81.787715824338 Eh E(C) : -3.208281805269 Eh E(XC) : -84.995997629607 Eh --------------- SCF CONVERGENCE --------------- Last Energy change ... -5.4056e-09 Tolerance : 1.0000e-08 Last MAX-Density change ... 3.8169e-05 Tolerance : 1.0000e-07 Last RMS-Density change ... 1.0846e-06 Tolerance : 5.0000e-09 Last DIIS Error ... 1.1566e-03 Tolerance : 5.0000e-07 Last Orbital Gradient ... 1.2732e-05 Tolerance : 1.0000e-05 Last Orbital Rotation ... 2.2069e-05 Tolerance : 1.0000e-05 Total SCF time: 0 days 0 hours 0 min 11 sec Finished LeanSCF after 11.4 sec Maximum memory used throughout the entire LEANSCF-calculation: 24.8 MB ------------------------------------------------------------------------------- DFT DISPERSION CORRECTION DFTD4 V3.4.0 ------------------------------------------------------------------------------- ------------------------- ---------------- Dispersion correction -0.025468190 ------------------------- ---------------- ------------------------- -------------------- FINAL SINGLE POINT ENERGY -639.916149038266 ------------------------- -------------------- ------------------------------------------------------------------------------ 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 ( 9.3 sec) Dispersion correction ... done ( 0.0 sec) ------------------- DISPERSION GRADIENT ------------------- 1 N : 0.000337014 0.000224355 -0.000028216 2 C : 0.000411786 -0.000079641 -0.000049747 3 N : 0.000217848 -0.000329603 -0.000040335 4 C : 0.000255080 0.000410785 -0.000015246 5 C : -0.000262764 0.000042678 0.000028859 6 C : -0.000513743 -0.000066763 0.000050646 7 N : -0.000343501 0.000005826 0.000037424 8 C : -0.000002723 -0.000103787 -0.000003901 9 N : -0.000404576 -0.000303006 0.000024472 10 C : 0.000120174 -0.000529045 -0.000033850 11 O : 0.000438418 -0.000086262 -0.000056431 12 O : 0.000236879 0.000475123 -0.000017325 13 C : -0.000395585 0.000372773 0.000071945 14 H : -0.000078466 0.000076569 0.000006770 15 H : -0.000093821 -0.000055849 0.000006228 16 H : 0.000035352 -0.000095340 -0.000023645 17 H : 0.000014435 -0.000128313 -0.000019029 18 H : 0.000033429 -0.000123559 0.000029012 19 H : -0.000081525 0.000098947 -0.000006565 20 H : -0.000089116 0.000092787 0.000054079 21 H : 0.000165404 0.000101326 -0.000015143 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 ... 0.0016394856 RMS gradient ... 0.0002065558 MAX gradient ... 0.0005290448 ------------------ CARTESIAN GRADIENT ------------------ 1 N : 0.000037165 -0.000098651 0.000068319 2 C : -0.000235213 0.000159152 -0.000182261 3 N : 0.000036876 -0.000046814 0.000049485 4 C : -0.000035163 -0.000207454 0.000007852 5 C : -0.000035926 0.000012344 -0.000066499 6 C : -0.000055187 0.000034317 0.000007380 7 N : 0.000094345 0.000006886 0.000083519 8 C : 0.000094696 -0.000048242 -0.000072018 9 N : 0.000040393 0.000021043 0.000050826 10 C : 0.000023129 0.000074203 -0.000008664 11 O : 0.000131350 -0.000060830 0.000078557 12 O : -0.000006241 0.000109334 0.000019157 13 C : -0.000000716 -0.000087804 0.000012747 14 H : -0.000040184 0.000052750 -0.000003750 15 H : -0.000005972 0.000011644 -0.000002935 16 H : 0.000014071 0.000026064 0.000004978 17 H : -0.000016790 -0.000006635 -0.000004509 18 H : -0.000035785 -0.000028634 0.000020549 19 H : -0.000019185 0.000050989 0.000004685 20 H : 0.000031074 0.000035342 -0.000033931 21 H : -0.000016737 -0.000009004 -0.000033487 Difference to translation invariance: : 0.0000000000 -0.0000000000 -0.0000000000 Difference to rotation invariance: : -0.0000924997 0.0000307211 -0.0002529432 Norm of the Cartesian gradient ... 0.0005448565 RMS gradient ... 0.0000686455 MAX gradient ... 0.0002352128 ------- TIMINGS ------- Total SCF gradient time .... 11.895 sec Densities .... 0.001 sec ( 0.0%) One electron gradient .... 0.413 sec ( 3.5%) RI-J Coulomb gradient .... 2.167 sec ( 18.2%) XC gradient .... 9.279 sec ( 78.0%) 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 .... -639.916149038 Eh Current gradient norm .... 0.000544856 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 .... 0.999985818 Lowest eigenvalues of augmented Hessian: -0.000000855 0.005406188 0.011828079 0.014819902 0.017306202 Length of the computed step .... 0.005325833 The final length of the internal step .... 0.005325833 Converting the step to Cartesian space: Initial RMS(Int)= 0.0005197481 Transforming coordinates: Iter 0: RMS(Cart)= 0.0009654646 RMS(Int)= 0.0005196075 done Storing new coordinates .... done The predicted energy change is .... -0.000000427 Previously predicted energy change .... -0.000002781 Actually observed energy change .... -0.000002659 Ratio of predicted to observed change .... 0.956337972 New trust radius .... 0.700000000 .--------------------. ----------------------|Geometry convergence|------------------------- Item value Tolerance Converged --------------------------------------------------------------------- Energy change -0.0000026592 0.0000050000 YES RMS gradient 0.0000366461 0.0001000000 YES MAX gradient 0.0001344039 0.0003000000 YES RMS step 0.0005197481 0.0020000000 YES MAX step 0.0017191500 0.0040000000 YES ------------------------------------------------------------------------- ........................................................ Max(Bonds) 0.0002 Max(Angles) 0.03 Max(Dihed) 0.10 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) 1.4055 -0.000128 0.0002 1.4056 2. B(N 2,C 1) 1.4021 -0.000063 0.0001 1.4022 3. B(C 3,N 0) 1.4141 -0.000027 0.0000 1.4142 4. B(C 4,C 3) 1.4425 -0.000097 0.0001 1.4426 5. B(C 5,C 4) 1.3984 -0.000044 0.0000 1.3985 6. B(C 5,N 2) 1.3803 -0.000029 0.0000 1.3803 7. B(N 6,C 4) 1.3860 -0.000090 0.0001 1.3861 8. B(C 7,N 6) 1.3659 0.000009 -0.0000 1.3659 9. B(N 8,C 7) 1.3351 -0.000043 0.0000 1.3351 10. B(N 8,C 5) 1.3605 -0.000082 0.0001 1.3606 11. B(C 9,N 2) 1.4564 -0.000070 0.0001 1.4565 12. B(O 10,C 1) 1.2237 0.000134 -0.0001 1.2236 13. B(O 11,C 3) 1.2302 0.000111 -0.0001 1.2302 14. B(C 12,N 6) 1.4533 0.000052 -0.0000 1.4533 15. B(H 13,C 12) 1.1057 0.000037 -0.0000 1.1057 16. B(H 14,C 7) 1.0984 0.000004 -0.0000 1.0984 17. B(H 15,C 9) 1.1052 0.000002 0.0000 1.1052 18. B(H 16,C 9) 1.1045 0.000017 -0.0000 1.1044 19. B(H 17,C 9) 1.1100 0.000018 -0.0000 1.1100 20. B(H 18,C 12) 1.1055 0.000021 -0.0001 1.1054 21. B(H 19,C 12) 1.1086 -0.000014 0.0000 1.1087 22. B(H 20,N 0) 1.0240 -0.000016 0.0000 1.0240 23. A(C 1,N 0,C 3) 130.59 -0.000007 0.00 130.59 24. A(C 3,N 0,H 20) 115.62 0.000003 -0.00 115.62 25. A(C 1,N 0,H 20) 113.79 0.000004 -0.00 113.79 26. A(N 0,C 1,N 2) 114.99 0.000016 -0.01 114.99 27. A(N 0,C 1,O 10) 122.27 -0.000007 -0.00 122.27 28. A(N 2,C 1,O 10) 122.74 -0.000009 0.00 122.74 29. A(C 1,N 2,C 9) 118.79 -0.000003 -0.00 118.79 30. A(C 5,N 2,C 9) 121.43 0.000012 -0.00 121.43 31. A(C 1,N 2,C 5) 119.76 -0.000009 0.00 119.76 32. A(N 0,C 3,C 4) 109.23 0.000018 -0.00 109.22 33. A(C 4,C 3,O 11) 128.52 -0.000021 0.00 128.52 34. A(N 0,C 3,O 11) 122.26 0.000002 -0.00 122.26 35. A(C 3,C 4,N 6) 131.54 -0.000009 0.00 131.54 36. A(C 3,C 4,C 5) 123.35 -0.000014 0.00 123.35 37. A(C 5,C 4,N 6) 105.09 0.000024 -0.00 105.09 38. A(N 2,C 5,C 4) 122.08 -0.000004 0.00 122.08 39. A(C 4,C 5,N 8) 111.53 0.000024 -0.00 111.53 40. A(N 2,C 5,N 8) 126.39 -0.000020 0.00 126.39 41. A(C 7,N 6,C 12) 128.15 0.000036 -0.00 128.15 42. A(C 4,N 6,C 12) 125.94 0.000011 -0.00 125.94 43. A(C 4,N 6,C 7) 105.86 -0.000046 0.01 105.86 44. A(N 6,C 7,N 8) 113.57 0.000034 -0.00 113.56 45. A(N 8,C 7,H 14) 124.99 -0.000007 0.00 124.99 46. A(N 6,C 7,H 14) 121.44 -0.000027 0.00 121.44 47. A(C 5,N 8,C 7) 103.96 -0.000035 0.00 103.96 48. A(H 16,C 9,H 17) 109.09 -0.000028 0.01 109.10 49. A(H 15,C 9,H 17) 108.21 0.000021 -0.01 108.20 50. A(N 2,C 9,H 17) 111.10 0.000037 -0.01 111.09 51. A(H 15,C 9,H 16) 111.18 0.000018 -0.00 111.18 52. A(N 2,C 9,H 16) 108.18 -0.000005 0.00 108.18 53. A(N 2,C 9,H 15) 109.10 -0.000041 0.01 109.10 54. A(N 6,C 12,H 18) 109.68 0.000043 -0.01 109.67 55. A(N 6,C 12,H 13) 109.10 0.000080 -0.02 109.07 56. A(H 18,C 12,H 19) 107.79 -0.000067 0.03 107.81 57. A(H 13,C 12,H 19) 109.38 -0.000007 -0.00 109.37 58. A(N 6,C 12,H 19) 110.79 0.000003 -0.00 110.79 59. A(H 13,C 12,H 18) 110.10 -0.000055 0.01 110.11 60. D(O 10,C 1,N 0,C 3) -179.79 0.000043 -0.05 -179.84 61. D(N 2,C 1,N 0,C 3) 0.45 -0.000019 -0.01 0.44 62. D(O 10,C 1,N 0,H 20) 0.55 0.000052 -0.09 0.46 63. D(N 2,C 1,N 0,H 20) -179.21 -0.000010 -0.04 -179.26 64. D(C 9,N 2,C 1,N 0) -179.52 0.000016 -0.00 -179.53 65. D(C 9,N 2,C 1,O 10) 0.71 -0.000046 0.04 0.76 66. D(C 5,N 2,C 1,O 10) 179.30 -0.000044 0.05 179.35 67. D(C 5,N 2,C 1,N 0) -0.94 0.000018 0.01 -0.93 68. D(O 11,C 3,N 0,H 20) 0.39 -0.000014 0.07 0.46 69. D(O 11,C 3,N 0,C 1) -179.27 -0.000005 0.03 -179.24 70. D(C 4,C 3,N 0,C 1) 0.50 0.000007 0.01 0.51 71. D(C 4,C 3,N 0,H 20) -179.84 -0.000002 0.05 -179.79 72. D(N 6,C 4,C 3,N 0) -179.05 -0.000019 0.05 -179.00 73. D(C 5,C 4,C 3,O 11) 178.73 0.000019 -0.03 178.70 74. D(C 5,C 4,C 3,N 0) -1.02 0.000006 -0.01 -1.03 75. D(N 6,C 4,C 3,O 11) 0.70 -0.000006 0.02 0.73 76. D(N 8,C 5,C 4,N 6) -0.12 0.000002 -0.01 -0.13 77. D(N 2,C 5,C 4,N 6) 179.09 0.000013 -0.04 179.06 78. D(N 2,C 5,C 4,C 3) 0.62 -0.000006 0.01 0.63 79. D(N 8,C 5,N 2,C 9) -1.89 0.000007 -0.02 -1.92 80. D(N 8,C 5,N 2,C 1) 179.56 0.000005 -0.03 179.52 81. D(N 8,C 5,C 4,C 3) -178.59 -0.000017 0.03 -178.56 82. D(C 4,C 5,N 2,C 9) 179.02 -0.000006 0.00 179.02 83. D(C 4,C 5,N 2,C 1) 0.47 -0.000008 -0.01 0.46 84. D(C 12,N 6,C 4,C 5) 177.71 0.000001 0.01 177.72 85. D(C 12,N 6,C 4,C 3) -3.99 0.000022 -0.04 -4.03 86. D(C 7,N 6,C 4,C 5) 0.18 -0.000016 0.04 0.22 87. D(C 7,N 6,C 4,C 3) 178.47 0.000005 -0.01 178.46 88. D(H 14,C 7,N 6,C 4) 179.91 0.000009 -0.02 179.89 89. D(N 8,C 7,N 6,C 12) -177.65 0.000010 -0.02 -177.68 90. D(N 8,C 7,N 6,C 4) -0.19 0.000026 -0.05 -0.24 91. D(H 14,C 7,N 6,C 12) 2.45 -0.000007 0.01 2.46 92. D(C 5,N 8,C 7,H 14) -179.99 -0.000007 0.01 -179.98 93. D(C 5,N 8,C 7,N 6) 0.12 -0.000024 0.04 0.16 94. D(C 7,N 8,C 5,C 4) 0.00 0.000012 -0.02 -0.01 95. D(C 7,N 8,C 5,N 2) -179.17 0.000001 0.01 -179.16 96. D(H 17,C 9,N 2,C 1) 79.81 0.000038 -0.09 79.72 97. D(H 16,C 9,N 2,C 5) 20.97 0.000021 -0.10 20.87 98. D(H 16,C 9,N 2,C 1) -160.47 0.000022 -0.09 -160.55 99. D(H 15,C 9,N 2,C 5) 142.04 0.000015 -0.10 141.95 100. D(H 15,C 9,N 2,C 1) -39.40 0.000017 -0.08 -39.48 101. D(H 19,C 12,N 6,C 4) -73.91 0.000048 -0.04 -73.95 102. D(H 18,C 12,N 6,C 7) -138.06 0.000012 -0.05 -138.11 103. D(H 18,C 12,N 6,C 4) 44.96 -0.000006 -0.01 44.94 104. D(H 13,C 12,N 6,C 7) -17.40 0.000021 -0.05 -17.45 105. D(H 13,C 12,N 6,C 4) 165.62 0.000003 -0.02 165.60 ---------------------------------------------------------------------------- Geometry step timings: Preparation and reading OPT file: 0.000 s ( 0.940 %) Internal coordinates : 0.000 s ( 1.118 %) B/P matrices and projection : 0.001 s (32.715 %) Hessian update/contruction : 0.000 s (11.913 %) Making the step : 0.001 s (27.737 %) Converting the step to Cartesian: 0.000 s ( 3.912 %) Storing new data : 0.000 s ( 1.524 %) Checking convergence : 0.000 s ( 1.676 %) Final printing : 0.001 s (18.466 %) Total time : 0.004 s ******************************************************* *** FINAL ENERGY EVALUATION AT THE STATIONARY POINT *** *** (AFTER 10 CYCLES) *** ******************************************************* --------------------------------- CARTESIAN COORDINATES (ANGSTROEM) --------------------------------- N 1.487283 0.623265 -0.140069 C 1.694362 -0.764857 -0.218007 N 0.531549 -1.543188 -0.127461 C 0.296402 1.368245 0.023369 C -0.820849 0.461368 0.125782 C -0.692406 -0.928877 0.045466 N -2.179793 0.690137 0.274395 C -2.767613 -0.542833 0.279124 N -1.900101 -1.548172 0.140598 C 0.651606 -2.993460 -0.188192 O 2.807662 -1.252433 -0.359731 O 0.290805 2.597889 0.058428 C -2.812385 1.986927 0.448294 H -3.900326 1.883705 0.280118 H -3.854527 -0.659011 0.386402 H 1.414434 -3.262032 -0.941470 H -0.335976 -3.410154 -0.454358 H 0.969453 -3.409289 0.790616 H -2.383623 2.709405 -0.270100 H -2.633680 2.378034 1.470166 H 2.346681 1.174218 -0.220169 ---------------------------- CARTESIAN COORDINATES (A.U.) ---------------------------- NO LB ZA FRAG MASS X Y Z 0 N 7.0000 0 14.007 2.810558 1.177800 -0.264692 1 C 6.0000 0 12.011 3.201881 -1.445370 -0.411974 2 N 7.0000 0 14.007 1.004482 -2.916204 -0.240867 3 C 6.0000 0 12.011 0.560119 2.585608 0.044161 4 C 6.0000 0 12.011 -1.551180 0.871860 0.237693 5 C 6.0000 0 12.011 -1.308458 -1.755323 0.085918 6 N 7.0000 0 14.007 -4.119212 1.304170 0.518531 7 C 6.0000 0 12.011 -5.230030 -1.025805 0.527468 8 N 7.0000 0 14.007 -3.590671 -2.925621 0.265691 9 C 6.0000 0 12.011 1.231356 -5.656820 -0.355632 10 O 8.0000 0 15.999 5.305713 -2.366755 -0.679792 11 O 8.0000 0 15.999 0.549541 4.909298 0.110414 12 C 6.0000 0 12.011 -5.314638 3.754747 0.847153 13 H 1.0000 0 1.008 -7.370549 3.559687 0.529347 14 H 1.0000 0 1.008 -7.284000 -1.245350 0.730195 15 H 1.0000 0 1.008 2.672894 -6.164346 -1.779120 16 H 1.0000 0 1.008 -0.634903 -6.444258 -0.858612 17 H 1.0000 0 1.008 1.832000 -6.442623 1.494048 18 H 1.0000 0 1.008 -4.504394 5.120033 -0.510415 19 H 1.0000 0 1.008 -4.976934 4.493833 2.778211 20 H 1.0000 0 1.008 4.434584 2.218951 -0.416060 -------------------------------- INTERNAL COORDINATES (ANGSTROEM) -------------------------------- N 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 1.405645324628 0.00000000 0.00000000 N 2 1 0 1.402188949397 114.98702235 0.00000000 C 1 2 3 1.414179845937 130.59375853 0.43850638 C 4 1 2 1.442624215068 109.22130721 0.51202472 C 3 2 1 1.380343829888 119.76102273 359.06969642 N 5 4 1 1.386055072167 131.54172770 180.99713030 C 7 5 4 1.365931632171 105.86151161 178.46043326 N 8 7 5 1.335092614211 113.56100114 359.75645217 C 3 2 1 1.456499276836 118.79392835 180.47235064 O 2 1 3 1.223622618997 122.27346765 179.71817402 O 4 1 2 1.230156385423 122.25571752 180.76299319 C 7 5 4 1.453298604504 125.93532676 355.96750159 H 13 7 5 1.105691554239 109.07414160 165.60433861 H 8 7 5 1.098356996041 121.44478544 179.89121980 H 10 3 2 1.105199278344 109.10382627 320.51865749 H 10 3 2 1.104443685076 108.18087657 199.44520705 H 10 3 2 1.109958009643 111.09204498 79.72047289 H 13 7 5 1.105396839061 109.67000016 44.94453497 H 13 7 5 1.108658103660 110.78809028 286.04915184 H 1 2 3 1.023977203752 113.78876020 180.74121774 --------------------------- INTERNAL COORDINATES (A.U.) --------------------------- N 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 2.656284704974 0.00000000 0.00000000 N 2 1 0 2.649753102371 114.98702235 0.00000000 C 1 2 3 2.672412612932 130.59375853 0.43850638 C 4 1 2 2.726164680641 109.22130721 0.51202472 C 3 2 1 2.608471809136 119.76102273 359.06969642 N 5 4 1 2.619264492927 131.54172770 180.99713030 C 7 5 4 2.581236702464 105.86151161 178.46043326 N 8 7 5 2.522959404279 113.56100114 359.75645217 C 3 2 1 2.752384747474 118.79392835 180.47235064 O 2 1 3 2.312311641175 122.27346765 179.71817402 O 4 1 2 2.324658670344 122.25571752 180.76299319 C 7 5 4 2.746336353323 125.93532676 355.96750159 H 13 7 5 2.089454226102 109.07414160 165.60433861 H 8 7 5 2.075593919795 121.44478544 179.89121980 H 10 3 2 2.088523959478 109.10382627 320.51865749 H 10 3 2 2.087096095132 108.18087657 199.44520705 H 10 3 2 2.097516658377 111.09204498 79.72047289 H 13 7 5 2.088897295128 109.67000016 44.94453497 H 13 7 5 2.095060192070 110.78809028 286.04915184 H 1 2 3 1.935036482470 113.78876020 180.74121774 --------------------- BASIS SET INFORMATION --------------------- There are 4 groups of distinct atoms Group 1 Type N : 7s4p1d contracted to 3s2p1d pattern {511/31/1} Group 2 Type C : 7s4p1d contracted to 3s2p1d pattern {511/31/1} Group 3 Type O : 7s4p1d contracted to 3s2p1d pattern {511/31/1} Group 4 Type H : 4s1p contracted to 2s1p pattern {31/1} Atom 0N basis set group => 1 Atom 1C basis set group => 2 Atom 2N basis set group => 1 Atom 3C basis set group => 2 Atom 4C basis set group => 2 Atom 5C basis set group => 2 Atom 6N basis set group => 1 Atom 7C basis set group => 2 Atom 8N basis set group => 1 Atom 9C basis set group => 2 Atom 10O basis set group => 3 Atom 11O basis set group => 3 Atom 12C basis set group => 2 Atom 13H basis set group => 4 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 12C basis set group => 2 Atom 13H basis set group => 4 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 ... 4592 Total number of primitive shell pairs ... 19499 Primitive shell pairs kept ... 11769 la=0 lb=0: 1339 shell pairs la=1 lb=0: 1654 shell pairs la=1 lb=1: 535 shell pairs la=2 lb=0: 600 shell pairs la=2 lb=1: 384 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 = 9.64 MB left = 4086.36 MB needed = 0.76 Data fit in memory = YES Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.0 sec) Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 805.863013982753 Eh Diagonalization of the overlap matrix: Smallest eigenvalue ... 7.170e-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 ... 103838 Total number of batches ... 1632 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 ------------------------------------------------------------------------------- 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 .... 805.8630139828 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 -639.8906805676438125 0.00e+00 1.40e-05 4.62e-04 4.36e-05 1.9 *** Restarting incremental Fock matrix formation *** 2 -639.8906821190869323 -1.55e-06 7.77e-06 1.81e-04 3.69e-05 2.0 3 -639.8906820982258523 2.09e-08 7.34e-06 2.16e-04 7.46e-05 1.4 4 -639.8906821924747419 -9.42e-08 4.81e-06 9.68e-05 3.01e-05 1.4 5 -639.8906822400813326 -4.76e-08 2.02e-06 6.55e-05 1.34e-05 1.3 6 -639.8906822342617033 5.82e-09 1.67e-06 4.38e-05 2.67e-05 1.5 **** Energy Check signals convergence **** ***************************************************** * SUCCESS * * SCF CONVERGED AFTER 6 CYCLES * ***************************************************** **** ENERGY FILE WAS UPDATED (orca.en.tmp) **** ---------------- TOTAL SCF ENERGY ---------------- Total Energy : -639.89068225037772 Eh -17412.31069 eV Components: Nuclear Repulsion : 805.86301398275327 Eh 21928.64744 eV Electronic Energy : -1445.75369623313100 Eh -39340.95813 eV One Electron Energy: -2469.63803141298240 Eh -67202.26733 eV Two Electron Energy: 1023.88433517985140 Eh 27861.30920 eV Virial components: Potential Energy : -1273.73831290349290 Eh -34660.18158 eV Kinetic Energy : 633.84763065311529 Eh 17247.87089 eV Virial Ratio : 2.00953391841354 DFT components: N(Alpha) : 47.000026337371 electrons N(Beta) : 47.000026337371 electrons N(Total) : 94.000052674742 electrons E(X) : -81.787539684920 Eh E(C) : -3.208262559921 Eh E(XC) : -84.995802244842 Eh --------------- SCF CONVERGENCE --------------- Last Energy change ... -5.8196e-09 Tolerance : 1.0000e-08 Last MAX-Density change ... 4.3764e-05 Tolerance : 1.0000e-07 Last RMS-Density change ... 1.6670e-06 Tolerance : 5.0000e-09 Last DIIS Error ... 5.1986e-04 Tolerance : 5.0000e-07 Last Orbital Gradient ... 2.6657e-05 Tolerance : 1.0000e-05 Last Orbital Rotation ... 5.9188e-05 Tolerance : 1.0000e-05 ---------------- ORBITAL ENERGIES ---------------- NO OCC E(Eh) E(eV) 0 2.0000 -18.735920 -509.8303 1 2.0000 -18.731645 -509.7140 2 2.0000 -14.083816 -383.2401 3 2.0000 -14.060098 -382.5947 4 2.0000 -14.045396 -382.1946 5 2.0000 -14.000437 -380.9713 6 2.0000 -10.027890 -272.8728 7 2.0000 -10.008864 -272.3550 8 2.0000 -9.974767 -271.4272 9 2.0000 -9.974537 -271.4210 10 2.0000 -9.961171 -271.0572 11 2.0000 -9.940035 -270.4821 12 2.0000 -9.937835 -270.4222 13 2.0000 -0.972388 -26.4600 14 2.0000 -0.952759 -25.9259 15 2.0000 -0.937391 -25.5077 16 2.0000 -0.882078 -24.0026 17 2.0000 -0.837983 -22.8027 18 2.0000 -0.820734 -22.3333 19 2.0000 -0.712098 -19.3772 20 2.0000 -0.668229 -18.1834 21 2.0000 -0.653114 -17.7721 22 2.0000 -0.610566 -16.6144 23 2.0000 -0.593654 -16.1541 24 2.0000 -0.540568 -14.7096 25 2.0000 -0.524352 -14.2683 26 2.0000 -0.502866 -13.6837 27 2.0000 -0.456638 -12.4258 28 2.0000 -0.454343 -12.3633 29 2.0000 -0.446190 -12.1414 30 2.0000 -0.427800 -11.6410 31 2.0000 -0.409203 -11.1350 32 2.0000 -0.405616 -11.0374 33 2.0000 -0.385343 -10.4857 34 2.0000 -0.382750 -10.4151 35 2.0000 -0.376272 -10.2389 36 2.0000 -0.371642 -10.1129 37 2.0000 -0.367125 -9.9900 38 2.0000 -0.351861 -9.5746 39 2.0000 -0.343900 -9.3580 40 2.0000 -0.289175 -7.8689 41 2.0000 -0.257319 -7.0020 42 2.0000 -0.253706 -6.9037 43 2.0000 -0.244282 -6.6473 44 2.0000 -0.241467 -6.5706 45 2.0000 -0.216081 -5.8799 46 2.0000 -0.196329 -5.3424 47 0.0000 -0.066371 -1.8061 48 0.0000 -0.015710 -0.4275 49 0.0000 -0.006898 -0.1877 50 0.0000 0.031481 0.8567 51 0.0000 0.050614 1.3773 52 0.0000 0.057191 1.5563 53 0.0000 0.059507 1.6193 54 0.0000 0.077198 2.1007 55 0.0000 0.080828 2.1994 56 0.0000 0.094779 2.5791 57 0.0000 0.103941 2.8284 *Only the first 10 virtual orbitals were printed. ******************************** * MULLIKEN POPULATION ANALYSIS * ******************************** ----------------------- MULLIKEN ATOMIC CHARGES ----------------------- 0 N : -0.149082 1 C : 0.177795 2 N : -0.253755 3 C : 0.138078 4 C : -0.063777 5 C : 0.062699 6 N : -0.200398 7 C : 0.121781 8 N : -0.142316 9 C : 0.090407 10 O : -0.209829 11 O : -0.187735 12 C : 0.080589 13 H : 0.047164 14 H : 0.030036 15 H : 0.058614 16 H : 0.058740 17 H : 0.052258 18 H : 0.075893 19 H : 0.066242 20 H : 0.146595 Sum of atomic charges: 0.0000000 -------------------------------- MULLIKEN REDUCED ORBITAL CHARGES -------------------------------- 0 N s : 3.395760 s : 3.395760 pz : 1.590371 p : 3.736608 px : 1.102286 py : 1.043950 dz2 : 0.002112 d : 0.016714 dxz : 0.001658 dyz : 0.002776 dx2y2 : 0.004890 dxy : 0.005278 1 C s : 2.985743 s : 2.985743 pz : 0.920994 p : 2.709589 px : 0.888089 py : 0.900506 dz2 : 0.007507 d : 0.126873 dxz : 0.024860 dyz : 0.015432 dx2y2 : 0.040695 dxy : 0.038378 2 N s : 3.419318 s : 3.419318 pz : 1.573333 p : 3.808439 px : 1.090679 py : 1.144428 dz2 : 0.002445 d : 0.025998 dxz : 0.004290 dyz : 0.004373 dx2y2 : 0.005976 dxy : 0.008914 3 C s : 2.985910 s : 2.985910 pz : 0.901795 p : 2.764788 px : 0.994306 py : 0.868687 dz2 : 0.006130 d : 0.111224 dxz : 0.009140 dyz : 0.025476 dx2y2 : 0.021713 dxy : 0.048765 4 C s : 3.105005 s : 3.105005 pz : 1.162905 p : 2.910144 px : 0.859596 py : 0.887644 dz2 : 0.004713 d : 0.048629 dxz : 0.010088 dyz : 0.005715 dx2y2 : 0.016202 dxy : 0.011911 5 C s : 3.024140 s : 3.024140 pz : 1.017773 p : 2.837280 px : 0.838424 py : 0.981083 dz2 : 0.005535 d : 0.075881 dxz : 0.016533 dyz : 0.009780 dx2y2 : 0.023717 dxy : 0.020316 6 N s : 3.418522 s : 3.418522 pz : 1.485485 p : 3.750685 px : 1.150720 py : 1.114480 dz2 : 0.002510 d : 0.031191 dxz : 0.006052 dyz : 0.005433 dx2y2 : 0.009028 dxy : 0.008169 7 C s : 3.107959 s : 3.107959 pz : 1.016651 p : 2.703186 px : 0.872249 py : 0.814286 dz2 : 0.004637 d : 0.067074 dxz : 0.005462 dyz : 0.014324 dx2y2 : 0.024945 dxy : 0.017707 8 N s : 3.535697 s : 3.535697 pz : 1.207631 p : 3.577605 px : 0.979662 py : 1.390312 dz2 : 0.003250 d : 0.029014 dxz : 0.004095 dyz : 0.005510 dx2y2 : 0.005671 dxy : 0.010488 9 C s : 3.006532 s : 3.006532 pz : 1.050714 p : 2.868216 px : 1.034083 py : 0.783418 dz2 : 0.005889 d : 0.034845 dxz : 0.004446 dyz : 0.008779 dx2y2 : 0.010918 dxy : 0.004814 10 O s : 3.739482 s : 3.739482 pz : 1.449198 p : 4.452996 px : 1.363612 py : 1.640185 dz2 : 0.002035 d : 0.017351 dxz : 0.004594 dyz : 0.000936 dx2y2 : 0.004827 dxy : 0.004960 11 O s : 3.717844 s : 3.717844 pz : 1.428892 p : 4.453124 px : 1.716004 py : 1.308229 dz2 : 0.001914 d : 0.016767 dxz : 0.000032 dyz : 0.005199 dx2y2 : 0.005842 dxy : 0.003781 12 C s : 3.009196 s : 3.009196 pz : 1.060026 p : 2.875557 px : 0.975391 py : 0.840140 dz2 : 0.006877 d : 0.034658 dxz : 0.002506 dyz : 0.009386 dx2y2 : 0.008429 dxy : 0.007459 13 H s : 0.930562 s : 0.930562 pz : 0.005589 p : 0.022274 px : 0.013423 py : 0.003262 14 H s : 0.948195 s : 0.948195 pz : 0.005323 p : 0.021769 px : 0.014517 py : 0.001928 15 H s : 0.918664 s : 0.918664 pz : 0.009325 p : 0.022721 px : 0.010078 py : 0.003318 16 H s : 0.918330 s : 0.918330 pz : 0.005746 p : 0.022930 px : 0.013043 py : 0.004141 17 H s : 0.925470 s : 0.925470 pz : 0.011822 p : 0.022272 px : 0.006274 py : 0.004176 18 H s : 0.901226 s : 0.901226 pz : 0.008893 p : 0.022880 px : 0.006434 py : 0.007553 19 H s : 0.911460 s : 0.911460 pz : 0.012798 p : 0.022298 px : 0.004970 py : 0.004530 20 H s : 0.811842 s : 0.811842 pz : 0.010259 p : 0.041563 px : 0.019738 py : 0.011566 ******************************* * LOEWDIN POPULATION ANALYSIS * ******************************* ---------------------- LOEWDIN ATOMIC CHARGES ---------------------- 0 N : 0.005882 1 C : 0.061007 2 N : -0.005384 3 C : 0.032606 4 C : -0.104765 5 C : 0.009453 6 N : 0.070136 7 C : 0.029713 8 N : -0.125812 9 C : 0.025924 10 O : -0.198363 11 O : -0.197451 12 C : 0.026285 13 H : 0.037821 14 H : 0.026882 15 H : 0.039510 16 H : 0.039230 17 H : 0.035397 18 H : 0.047155 19 H : 0.043078 20 H : 0.101697 ------------------------------- LOEWDIN REDUCED ORBITAL CHARGES ------------------------------- 0 N s : 3.084496 s : 3.084496 pz : 1.529269 p : 3.861051 px : 1.172779 py : 1.159004 dz2 : 0.005494 d : 0.048571 dxz : 0.003235 dyz : 0.005563 dx2y2 : 0.015776 dxy : 0.018504 1 C s : 2.812180 s : 2.812180 pz : 0.917516 p : 2.836964 px : 0.983515 py : 0.935932 dz2 : 0.016800 d : 0.289850 dxz : 0.048737 dyz : 0.031038 dx2y2 : 0.099147 dxy : 0.094128 2 N s : 3.073190 s : 3.073190 pz : 1.519559 p : 3.867162 px : 1.171767 py : 1.175835 dz2 : 0.005274 d : 0.065032 dxz : 0.008486 dyz : 0.007443 dx2y2 : 0.018775 dxy : 0.025053 3 C s : 2.832364 s : 2.832364 pz : 0.894132 p : 2.873567 px : 0.972885 py : 1.006550 dz2 : 0.014949 d : 0.261463 dxz : 0.018750 dyz : 0.049649 dx2y2 : 0.055173 dxy : 0.122943 4 C s : 2.846254 s : 2.846254 pz : 1.141099 p : 3.128995 px : 0.945970 py : 1.041925 dz2 : 0.011488 d : 0.129516 dxz : 0.020809 dyz : 0.011995 dx2y2 : 0.051062 dxy : 0.034162 5 C s : 2.823138 s : 2.823138 pz : 1.005912 p : 2.985294 px : 0.950007 py : 1.029374 dz2 : 0.012479 d : 0.182116 dxz : 0.032233 dyz : 0.020929 dx2y2 : 0.062694 dxy : 0.053782 6 N s : 3.064232 s : 3.064232 pz : 1.429403 p : 3.791666 px : 1.186522 py : 1.175741 dz2 : 0.004973 d : 0.073966 dxz : 0.012124 dyz : 0.009357 dx2y2 : 0.025030 dxy : 0.022483 7 C s : 2.860826 s : 2.860826 pz : 1.011684 p : 2.953662 px : 1.015127 py : 0.926851 dz2 : 0.010337 d : 0.155798 dxz : 0.008264 dyz : 0.029801 dx2y2 : 0.059353 dxy : 0.048043 8 N s : 3.247149 s : 3.247149 pz : 1.209076 p : 3.818422 px : 1.121343 py : 1.488002 dz2 : 0.006691 d : 0.060241 dxz : 0.009020 dyz : 0.006583 dx2y2 : 0.011927 dxy : 0.026021 9 C s : 2.842526 s : 2.842526 pz : 1.091402 p : 3.041900 px : 1.089832 py : 0.860667 dz2 : 0.015065 d : 0.089649 dxz : 0.012769 dyz : 0.021862 dx2y2 : 0.028275 dxy : 0.011678 10 O s : 3.555044 s : 3.555044 pz : 1.453488 p : 4.612836 px : 1.479051 py : 1.680297 dz2 : 0.004281 d : 0.030482 dxz : 0.006334 dyz : 0.001295 dx2y2 : 0.009050 dxy : 0.009521 11 O s : 3.557920 s : 3.557920 pz : 1.434682 p : 4.609987 px : 1.741956 py : 1.433349 dz2 : 0.004207 d : 0.029544 dxz : 0.000037 dyz : 0.006797 dx2y2 : 0.012658 dxy : 0.005846 12 C s : 2.843262 s : 2.843262 pz : 1.093716 p : 3.041301 px : 1.037369 py : 0.910215 dz2 : 0.018328 d : 0.089152 dxz : 0.005465 dyz : 0.024525 dx2y2 : 0.022595 dxy : 0.018238 13 H s : 0.898064 s : 0.898064 pz : 0.013577 p : 0.064115 px : 0.040910 py : 0.009629 14 H s : 0.904290 s : 0.904290 pz : 0.016116 p : 0.068828 px : 0.044684 py : 0.008029 15 H s : 0.893827 s : 0.893827 pz : 0.026937 p : 0.066663 px : 0.028810 py : 0.010916 16 H s : 0.893536 s : 0.893536 pz : 0.014500 p : 0.067234 px : 0.039300 py : 0.013435 17 H s : 0.900838 s : 0.900838 pz : 0.035418 p : 0.063766 px : 0.014911 py : 0.013436 18 H s : 0.886254 s : 0.886254 pz : 0.025651 p : 0.066591 px : 0.017009 py : 0.023931 19 H s : 0.892660 s : 0.892660 pz : 0.038362 p : 0.064263 px : 0.012030 py : 0.013870 20 H s : 0.778923 s : 0.778923 pz : 0.033774 p : 0.119381 px : 0.055119 py : 0.030488 ***************************** * 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 7.1491 7.0000 -0.1491 3.1770 3.1770 -0.0000 1 C 5.8222 6.0000 0.1778 4.3191 4.3191 -0.0000 2 N 7.2538 7.0000 -0.2538 3.2962 3.2962 0.0000 3 C 5.8619 6.0000 0.1381 4.2842 4.2842 0.0000 4 C 6.0638 6.0000 -0.0638 3.6755 3.6755 0.0000 5 C 5.9373 6.0000 0.0627 4.0614 4.0614 0.0000 6 N 7.2004 7.0000 -0.2004 3.5312 3.5312 0.0000 7 C 5.8782 6.0000 0.1218 3.9565 3.9565 0.0000 8 N 7.1423 7.0000 -0.1423 3.1443 3.1443 0.0000 9 C 5.9096 6.0000 0.0904 3.9073 3.9073 -0.0000 10 O 8.2098 8.0000 -0.2098 2.3227 2.3227 -0.0000 11 O 8.1877 8.0000 -0.1877 2.3746 2.3746 0.0000 12 C 5.9194 6.0000 0.0806 3.8992 3.8992 -0.0000 13 H 0.9528 1.0000 0.0472 0.9933 0.9933 0.0000 14 H 0.9700 1.0000 0.0300 1.0006 1.0006 -0.0000 15 H 0.9414 1.0000 0.0586 1.0094 1.0094 -0.0000 16 H 0.9413 1.0000 0.0587 1.0190 1.0190 0.0000 17 H 0.9477 1.0000 0.0523 0.9897 0.9897 0.0000 18 H 0.9241 1.0000 0.0759 1.0122 1.0122 0.0000 19 H 0.9338 1.0000 0.0662 0.9894 0.9894 0.0000 20 H 0.8534 1.0000 0.1466 1.0186 1.0186 -0.0000 Mayer bond orders larger than 0.100000 B( 0-N , 1-C ) : 1.0721 B( 0-N , 3-C ) : 1.0488 B( 0-N , 20-H ) : 0.8894 B( 1-C , 2-N ) : 1.0470 B( 1-C , 10-O ) : 2.0758 B( 2-N , 5-C ) : 1.1195 B( 2-N , 9-C ) : 0.9621 B( 3-C , 4-C ) : 1.0037 B( 3-C , 11-O ) : 2.1332 B( 4-C , 5-C ) : 1.3217 B( 4-C , 6-N ) : 1.1522 B( 5-C , 8-N ) : 1.4314 B( 6-N , 7-C ) : 1.2592 B( 6-N , 12-C ) : 0.9665 B( 7-C , 8-N ) : 1.5222 B( 7-C , 14-H ) : 0.9666 B( 9-C , 15-H ) : 0.9582 B( 9-C , 16-H ) : 0.9544 B( 9-C , 17-H ) : 0.9706 B( 12-C , 13-H ) : 0.9626 B( 12-C , 18-H ) : 0.9582 B( 12-C , 19-H ) : 0.9642 ------- TIMINGS ------- Total SCF time: 0 days 0 hours 0 min 11 sec Total time .... 11.188 sec Sum of individual times .... 9.590 sec ( 85.7%) SCF preparation .... 0.077 sec ( 0.7%) Fock matrix formation .... 9.403 sec ( 84.0%) Startup .... 0.002 sec ( 0.0% of F) Split-RI-J .... 4.049 sec ( 43.1% of F) XC integration .... 6.850 sec ( 72.8% of F) XC Preparation .... 0.000 sec ( 0.0% of XC) Basis function eval. .... 2.563 sec ( 37.4% of XC) Density eval. .... 1.732 sec ( 25.3% of XC) XC-Functional eval. .... 0.389 sec ( 5.7% of XC) XC-Potential eval. .... 1.910 sec ( 27.9% of XC) Diagonalization .... 0.000 sec ( 0.0%) Density matrix formation .... 0.006 sec ( 0.1%) Total Energy calculation .... 0.001 sec ( 0.0%) Population analysis .... 0.030 sec ( 0.3%) Orbital Transformation .... 0.010 sec ( 0.1%) Orbital Orthonormalization .... 0.000 sec ( 0.0%) DIIS solution .... 0.013 sec ( 0.1%) SOSCF solution .... 0.050 sec ( 0.4%) Finished LeanSCF after 11.2 sec Maximum memory used throughout the entire LEANSCF-calculation: 24.9 MB ------------------------------------------------------------------------------- DFT DISPERSION CORRECTION DFTD4 V3.4.0 ------------------------------------------------------------------------------- The PBE functional is recognized Active option DFTDOPT ... 5 ------------------------- ---------------- Dispersion correction -0.025467393 ------------------------- ---------------- ------------------------- -------------------- FINAL SINGLE POINT ENERGY -639.916149643644 ------------------------- -------------------- *** 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 ... -0.432148 -0.240939 0.047097 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 : -639.8906822503777221 Eh Basis : AO X Y Z Electronic contribution: 4.530903085 1.566213126 -0.580021192 Nuclear contribution : -6.097000076 -1.461061133 0.784851069 ----------------------------------------- Total Dipole Moment : -1.566096991 0.105151993 0.204829877 ----------------------------------------- Magnitude (a.u.) : 1.582931459 Magnitude (Debye) : 4.023492018 -------------------- Rotational spectrum -------------------- Rotational constants in cm-1: 0.044628 0.025375 0.016279 Rotational constants in MHz : 1337.910846 760.709784 488.035225 Dipole components along the rotational axes: x,y,z [a.u.] : 1.369774 -0.793059 0.021196 x,y,z [Debye]: 3.481689 -2.015795 0.053876 Dipole moment calculation done in 0.0 sec Maximum memory used throughout the entire PROP-calculation: 14.3 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 ... 344.288 sec (= 5.738 min) Startup calculation ... 15.048 sec (= 0.251 min) 4.4 % SCF iterations ... 210.766 sec (= 3.513 min) 61.2 % Property calculations ... 0.095 sec (= 0.002 min) 0.0 % SCF Gradient evaluation ... 118.323 sec (= 1.972 min) 34.4 % Geometry relaxation ... 0.056 sec (= 0.001 min) 0.0 % ****ORCA TERMINATED NORMALLY**** TOTAL RUN TIME: 0 days 0 hours 5 minutes 45 seconds 376 msec