***************** * 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 10:26:04 2026 * Host name: kseng-Akoya-P5320-E-MD8875-2431 * Process ID: 7495 * Working dir.: /home/kseng/Masterthesis/nmr-project/Kaffeegleiche/7-methylxanthine *********************************** *************************************** 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 .... 54 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 .... 91 ----------------------------------------------------------------- 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(H 9,N 0) 1.0300 0.402056 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 12) 1.1757 0.262846 18. B(H 16,C 12) 1.1312 0.309504 19. B(H 17,N 2) 1.0300 0.402056 20. A(C 1,N 0,C 3) 121.8642 0.385312 21. A(C 1,N 0,H 9) 119.0679 0.336425 22. A(C 3,N 0,H 9) 119.0679 0.337197 23. A(N 2,C 1,O 10) 119.6768 0.445176 24. A(N 0,C 1,O 10) 120.0642 0.444312 25. A(N 0,C 1,N 2) 120.0932 0.385109 26. A(C 1,N 2,H 17) 122.2702 0.337027 27. A(C 5,N 2,H 17) 122.2702 0.343091 28. A(C 1,N 2,C 5) 115.4596 0.393086 29. A(N 0,C 3,C 4) 113.8560 0.393502 30. A(C 4,C 3,O 11) 126.1818 0.454552 31. A(N 0,C 3,O 11) 119.9556 0.445830 32. A(C 3,C 4,N 6) 131.2808 0.401301 33. A(C 3,C 4,C 5) 123.2739 0.414901 34. A(C 5,C 4,N 6) 105.4453 0.415273 35. A(N 2,C 5,C 4) 122.5591 0.414679 36. A(C 4,C 5,N 8) 109.5687 0.420764 37. A(N 2,C 5,N 8) 127.7964 0.406341 38. A(C 7,N 6,C 12) 123.2854 0.413829 39. A(C 4,N 6,C 12) 128.5435 0.407581 40. A(C 4,N 6,C 7) 108.1341 0.407790 41. A(N 6,C 7,N 8) 109.4483 0.422048 42. A(N 8,C 7,H 14) 124.0932 0.350487 43. A(N 6,C 7,H 14) 126.4579 0.344201 44. A(C 5,N 8,C 7) 107.4023 0.421139 45. A(H 15,C 12,H 16) 100.7287 0.270626 46. A(H 13,C 12,H 16) 107.7018 0.285983 47. A(N 6,C 12,H 16) 113.9779 0.336346 48. A(H 13,C 12,H 15) 104.8249 0.278831 49. A(N 6,C 12,H 15) 110.9315 0.327365 50. A(N 6,C 12,H 13) 117.0721 0.347520 51. D(N 2,C 1,N 0,C 3) 19.1070 0.016390 52. D(N 2,C 1,N 0,H 9) -160.8930 0.016390 53. D(O 10,C 1,N 0,H 9) 14.4119 0.016390 54. D(O 10,C 1,N 0,C 3) -165.5881 0.016390 55. D(H 17,N 2,C 1,N 0) 160.4893 0.016749 56. D(C 5,N 2,C 1,N 0) -19.5107 0.016749 57. D(C 5,N 2,C 1,O 10) 165.1662 0.016749 58. D(H 17,N 2,C 1,O 10) -14.8338 0.016749 59. D(O 11,C 3,N 0,H 9) -8.4515 0.016852 60. D(O 11,C 3,N 0,C 1) 171.5485 0.016852 61. D(C 4,C 3,N 0,C 1) -9.3306 0.016852 62. D(C 4,C 3,N 0,H 9) 170.6694 0.016852 63. D(N 6,C 4,C 3,N 0) -178.5736 0.016762 64. D(C 5,C 4,C 3,O 11) -179.4209 0.016762 65. D(C 5,C 4,C 3,N 0) 1.5228 0.016762 66. D(N 6,C 4,C 3,O 11) 0.4826 0.016762 67. D(N 8,C 5,C 4,N 6) -0.3027 0.024988 68. D(N 2,C 5,C 4,N 6) 176.7580 0.024988 69. D(N 2,C 5,C 4,C 3) -3.3172 0.024988 70. D(N 8,C 5,N 2,H 17) 8.5334 0.020844 71. D(N 8,C 5,N 2,C 1) -171.4666 0.020844 72. D(N 8,C 5,C 4,C 3) 179.6221 0.024988 73. D(C 4,C 5,N 2,H 17) -167.9610 0.020844 74. D(C 4,C 5,N 2,C 1) 12.0390 0.020844 75. D(C 12,N 6,C 4,C 5) 178.1918 0.021195 76. D(C 12,N 6,C 4,C 3) -1.7246 0.021195 77. D(C 7,N 6,C 4,C 5) 0.3747 0.021195 78. D(C 7,N 6,C 4,C 3) -179.5417 0.021195 79. D(H 14,C 7,N 6,C 4) 179.9648 0.025377 80. D(N 8,C 7,N 6,C 12) -178.2760 0.025377 81. D(N 8,C 7,N 6,C 4) -0.3184 0.025377 82. D(H 14,C 7,N 6,C 12) 2.0071 0.025377 83. D(C 5,N 8,C 7,H 14) 179.8515 0.028935 84. D(C 5,N 8,C 7,N 6) 0.1265 0.028935 85. D(C 7,N 8,C 5,C 4) 0.1157 0.022443 86. D(C 7,N 8,C 5,N 2) -176.7490 0.022443 87. D(H 16,C 12,N 6,C 4) -69.2627 0.027401 88. D(H 15,C 12,N 6,C 7) -138.8985 0.027401 89. D(H 15,C 12,N 6,C 4) 43.5833 0.027401 90. D(H 13,C 12,N 6,C 7) -18.6900 0.027401 91. D(H 13,C 12,N 6,C 4) 163.7918 0.027401 ----------------------------------------------------------------- Number of atoms .... 18 Number of degrees of freedom .... 91 ************************************************************* * GEOMETRY OPTIMIZATION CYCLE 1 * ************************************************************* --------------------------------- CARTESIAN COORDINATES (ANGSTROEM) --------------------------------- N 1.580800 0.702700 -0.227900 C 1.706200 -0.737400 -0.212600 N 0.534000 -1.567100 -0.350300 C 0.323100 1.360000 0.027400 C -0.812300 0.455300 0.081700 C -0.696700 -0.932200 -0.066200 N -2.188600 0.699000 0.278300 C -2.851200 -0.520500 0.253200 N -1.953700 -1.518800 0.042600 H 2.413454 1.275435 -0.426803 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 -2.412300 2.747800 -0.201700 H -2.604200 2.362100 1.522100 H 0.590022 -2.555035 -0.636213 ---------------------------- CARTESIAN COORDINATES (A.U.) ---------------------------- NO LB ZA FRAG MASS X Y Z 0 N 7.0000 0 14.007 2.987279 1.327911 -0.430669 1 C 6.0000 0 12.011 3.224251 -1.393484 -0.401756 2 N 7.0000 0 14.007 1.009114 -2.961390 -0.661971 3 C 6.0000 0 12.011 0.610571 2.570028 0.051778 4 C 6.0000 0 12.011 -1.535025 0.860392 0.154391 5 C 6.0000 0 12.011 -1.316572 -1.761603 -0.125100 6 N 7.0000 0 14.007 -4.135855 1.320919 0.525911 7 C 6.0000 0 12.011 -5.387987 -0.983602 0.478479 8 N 7.0000 0 14.007 -3.691958 -2.870116 0.080502 9 H 1.0000 0 1.008 4.560766 2.410223 -0.806542 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 -4.558586 5.192589 -0.381158 16 H 1.0000 0 1.008 -4.921225 4.463722 2.876352 17 H 1.0000 0 1.008 1.114980 -4.828316 -1.202269 -------------------------------- INTERNAL COORDINATES (ANGSTROEM) -------------------------------- N 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 1.445630402281 0.00000000 0.00000000 N 2 1 0 1.442711412584 120.09319559 0.00000000 C 1 2 3 1.441884416311 121.86418049 19.10701699 C 4 1 2 1.452777938984 113.85604766 350.66936348 C 5 4 1 1.400140714357 123.27386094 1.52279710 N 5 4 1 1.411468363089 131.28083079 181.42635102 C 7 5 4 1.388109873173 108.13414035 180.45832195 N 8 7 5 1.358845649807 109.44825229 359.68163997 H 1 2 3 1.029999971397 119.06790976 199.10701699 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 13 7 5 1.175695553539 110.93145180 43.58330574 H 13 7 5 1.131215543681 113.97791739 290.73731060 H 3 2 1 1.029999971352 122.27021434 160.48929647 --------------------------- INTERNAL COORDINATES (A.U.) --------------------------- N 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 2.731845551182 0.00000000 0.00000000 N 2 1 0 2.726329460066 120.09319559 0.00000000 C 1 2 3 2.724766663596 121.86418049 19.10701699 C 4 1 2 2.745352438083 113.85604766 350.66936348 C 5 4 1 2.645882499088 123.27386094 1.52279710 N 5 4 1 2.667288652932 131.28083079 181.42635102 C 7 5 4 2.623147504089 108.13414035 180.45832195 N 8 7 5 2.567846136406 109.44825229 359.68163997 H 1 2 3 1.946417863886 119.06790976 199.10701699 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 13 7 5 2.221742613058 110.93145180 43.58330574 H 13 7 5 2.137687575992 113.97791739 290.73731060 H 3 2 1 1.946417863802 122.27021434 160.48929647 --------------------- BASIS SET INFORMATION --------------------- There are 4 groups of distinct atoms Group 1 Type N : 7s4p1d contracted to 3s2p1d pattern {511/31/1} Group 2 Type C : 7s4p1d contracted to 3s2p1d pattern {511/31/1} Group 3 Type H : 4s1p contracted to 2s1p pattern {31/1} Group 4 Type O : 7s4p1d contracted to 3s2p1d pattern {511/31/1} Atom 0N basis set group => 1 Atom 1C basis set group => 2 Atom 2N basis set group => 1 Atom 3C basis set group => 2 Atom 4C basis set group => 2 Atom 5C basis set group => 2 Atom 6N basis set group => 1 Atom 7C basis set group => 2 Atom 8N basis set group => 1 Atom 9H basis set group => 3 Atom 10O basis set group => 4 Atom 11O basis set group => 4 Atom 12C basis set group => 2 Atom 13H basis set group => 3 Atom 14H basis set group => 3 Atom 15H basis set group => 3 Atom 16H basis set group => 3 Atom 17H basis set group => 3 --------------------------------- AUXILIARY/J BASIS SET INFORMATION --------------------------------- There are 4 groups of distinct atoms Group 1 Type N : 12s5p4d2f1g contracted to 6s4p3d1f1g pattern {711111/2111/211/2/1} Group 2 Type C : 12s5p4d2f1g contracted to 6s4p3d1f1g pattern {711111/2111/211/2/1} Group 3 Type H : 5s2p1d contracted to 3s1p1d pattern {311/2/1} Group 4 Type O : 12s5p4d2f1g contracted to 6s4p3d1f1g pattern {711111/2111/211/2/1} Atom 0N basis set group => 1 Atom 1C basis set group => 2 Atom 2N basis set group => 1 Atom 3C basis set group => 2 Atom 4C basis set group => 2 Atom 5C basis set group => 2 Atom 6N basis set group => 1 Atom 7C basis set group => 2 Atom 8N basis set group => 1 Atom 9H basis set group => 3 Atom 10O basis set group => 4 Atom 11O basis set group => 4 Atom 12C basis set group => 2 Atom 13H basis set group => 3 Atom 14H basis set group => 3 Atom 15H basis set group => 3 Atom 16H basis set group => 3 Atom 17H basis set group => 3 ------------------------------------------------------------------------------ ORCA STARTUP CALCULATIONS -- RI-GTO INTEGRALS CHOSEN -- ------------------------------------------------------------------------------ ------------------------------------------------------------------------------ ___ / \ - P O W E R E D B Y - / \ | | | _ _ __ _____ __ __ | | | | | | | / \ | _ \ | | / | \ \/ | | | | / \ | | | | | | / / / \ \ | |__| | / /\ \ | |_| | | |/ / | | | | __ | / /__\ \ | / | \ | | | | | | | | __ | | \ | |\ \ \ / | | | | | | | | | |\ \ | | \ \ \___/ |_| |_| |__| |__| |_| \__\ |__| \__/ - O R C A' S B I G F R I E N D - & - I N T E G R A L F E E D E R - v1 FN, 2020, v2 2021, v3 2022-2024 ------------------------------------------------------------------------------ ---------------------- SHARK INTEGRAL PACKAGE ---------------------- Number of atoms ... 18 Number of basis functions ... 198 Number of shells ... 90 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 ... 654 # of shells in Aux-J ... 210 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 = 90 => 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 ... 4095 Shell pairs after pre-screening ... 3626 Total number of primitive shell pairs ... 15399 Primitive shell pairs kept ... 9509 la=0 lb=0: 1032 shell pairs la=1 lb=0: 1294 shell pairs la=1 lb=1: 426 shell pairs la=2 lb=0: 486 shell pairs la=2 lb=1: 321 shell pairs la=2 lb=2: 67 shell pairs Checking whether 4 symmetric matrices of dimension 198 fit in memory :Max Core in MB = 4096.00 MB in use = 8.05 MB left = 4087.95 MB needed = 0.60 Data fit in memory = YES Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.0 sec) Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 687.908937734759 Eh Diagonalization of the overlap matrix: Smallest eigenvalue ... 7.804e-04 Time for diagonalization ... 0.004 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 ... 0.005 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 ... 91593 Total number of batches ... 1439 Average number of points per batch ... 63 Average number of grid points per atom ... 5088 Grids setup in 0.8 sec Initializing property integral containers ... done ( 0.0 sec) SHARK setup successfully completed in 1.0 seconds Maximum memory used throughout the entire STARTUP-calculation: 38.1 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 .... 654 General Settings: Integral files IntName .... orca Hartree-Fock type HFTyp .... RHF Total Charge Charge .... 0 Multiplicity Mult .... 1 Number of Electrons NEL .... 86 Basis Dimension Dim .... 198 Nuclear Repulsion ENuc .... 687.9089377348 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 ( 0.2 sec) Making the grid ... done ( 0.2 sec) Mapping shells ... done Starting the XC term evaluation ... done ( 0.3 sec) promolecular density results # of electrons = 85.997522375 EX = -74.889401339 EC = -2.914469397 EX+EC = -77.803870736 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 ( 0.7 sec) ------------------ **** ENERGY FILE WAS UPDATED (orca.en.tmp) **** Finished Guess after 0.7 sec Maximum memory used throughout the entire GUESS-calculation: 13.7 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 -600.3135956403351656 0.00e+00 5.95e-03 1.81e-01 2.69e-01 0.700 1.3 2 -600.4813605741229594 -1.68e-01 3.00e-03 8.59e-02 7.11e-02 0.700 1.2 ***Turning on AO-DIIS*** 3 -600.5209107941860793 -3.96e-02 8.62e-04 1.57e-02 3.31e-02 0.700 1.4 4 -600.5538355465217819 -3.29e-02 1.45e-03 2.97e-02 3.52e-02 0.000 1.5 5 -600.6331117054743345 -7.93e-02 4.57e-04 8.66e-03 1.13e-02 0.000 1.2 6 -600.6341411909648969 -1.03e-03 1.66e-04 4.72e-03 4.28e-03 0.000 1.2 *** Initializing SOSCF *** ---------------------------------------S-O-S-C-F-------------------------------------- Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec) -------------------------------------------------------------------------------------- 7 -600.6342590108714603 -1.18e-04 6.82e-05 1.62e-03 1.70e-03 1.1 *** Restarting incremental Fock matrix formation *** 8 -600.6342773899758640 -1.84e-05 6.12e-05 1.35e-03 2.44e-04 1.3 9 -600.6342757253745503 1.66e-06 3.12e-05 9.06e-04 3.72e-04 1.0 10 -600.6342794118717165 -3.69e-06 3.22e-05 7.33e-04 2.00e-04 1.1 11 -600.6342784513343531 9.61e-07 1.76e-05 5.16e-04 2.33e-04 1.1 12 -600.6342803392700489 -1.89e-06 1.44e-05 3.43e-04 4.96e-05 1.2 13 -600.6342801742235906 1.65e-07 8.81e-06 2.64e-04 6.29e-05 1.3 14 -600.6342804554593613 -2.81e-07 7.23e-06 1.81e-04 3.40e-05 1.3 15 -600.6342803894664257 6.60e-08 4.55e-06 9.48e-05 3.63e-05 1.3 16 -600.6342804898248460 -1.00e-07 1.65e-06 4.55e-05 8.63e-06 1.2 17 -600.6342804800136719 9.81e-09 1.13e-06 3.32e-05 1.97e-05 1.0 **** Energy Check signals convergence **** ***************************************************** * SUCCESS * * SCF CONVERGED AFTER 17 CYCLES * ***************************************************** **** ENERGY FILE WAS UPDATED (orca.en.tmp) **** ---------------- TOTAL SCF ENERGY ---------------- Total Energy : -600.63428048904291 Eh -16344.08969 eV Components: Nuclear Repulsion : 687.90893773475852 Eh 18718.95385 eV Electronic Energy : -1288.54321822380143 Eh -35063.04354 eV One Electron Energy: -2182.21920770401812 Eh -59381.20352 eV Two Electron Energy: 893.67598948021657 Eh 24318.15999 eV Virial components: Potential Energy : -1195.29247083679184 Eh -32525.56170 eV Kinetic Energy : 594.65819034774893 Eh 16181.47201 eV Virial Ratio : 2.01004962218346 DFT components: N(Alpha) : 43.000013325152 electrons N(Beta) : 43.000013325152 electrons N(Total) : 86.000026650304 electrons E(X) : -75.827744820619 Eh E(C) : -2.935536978812 Eh E(XC) : -78.763281799431 Eh --------------- SCF CONVERGENCE --------------- Last Energy change ... -9.8112e-09 Tolerance : 1.0000e-08 Last MAX-Density change ... 3.3238e-05 Tolerance : 1.0000e-07 Last RMS-Density change ... 1.1329e-06 Tolerance : 5.0000e-09 Last DIIS Error ... 1.6962e-03 Tolerance : 5.0000e-07 Last Orbital Gradient ... 1.9665e-05 Tolerance : 1.0000e-05 Last Orbital Rotation ... 4.5770e-05 Tolerance : 1.0000e-05 ---------------- ORBITAL ENERGIES ---------------- NO OCC E(Eh) E(eV) 0 2.0000 -18.739138 -509.9179 1 2.0000 -18.738318 -509.8956 2 2.0000 -14.086717 -383.3191 3 2.0000 -14.061976 -382.6458 4 2.0000 -14.052585 -382.3903 5 2.0000 -13.999196 -380.9375 6 2.0000 -10.041396 -273.2403 7 2.0000 -10.013859 -272.4910 8 2.0000 -9.981895 -271.6212 9 2.0000 -9.978720 -271.5348 10 2.0000 -9.956977 -270.9431 11 2.0000 -9.949542 -270.7408 12 2.0000 -0.966912 -26.3110 13 2.0000 -0.949009 -25.8238 14 2.0000 -0.940080 -25.5809 15 2.0000 -0.867288 -23.6001 16 2.0000 -0.828615 -22.5478 17 2.0000 -0.809918 -22.0390 18 2.0000 -0.709592 -19.3090 19 2.0000 -0.654864 -17.8198 20 2.0000 -0.604547 -16.4506 21 2.0000 -0.584741 -15.9116 22 2.0000 -0.571352 -15.5473 23 2.0000 -0.519169 -14.1273 24 2.0000 -0.514205 -13.9922 25 2.0000 -0.487177 -13.2568 26 2.0000 -0.453649 -12.3444 27 2.0000 -0.444650 -12.0995 28 2.0000 -0.431888 -11.7523 29 2.0000 -0.415158 -11.2970 30 2.0000 -0.407331 -11.0840 31 2.0000 -0.378844 -10.3089 32 2.0000 -0.373809 -10.1719 33 2.0000 -0.366054 -9.9608 34 2.0000 -0.358980 -9.7683 35 2.0000 -0.354648 -9.6505 36 2.0000 -0.293255 -7.9799 37 2.0000 -0.253658 -6.9024 38 2.0000 -0.248067 -6.7502 39 2.0000 -0.245309 -6.6752 40 2.0000 -0.238649 -6.4940 41 2.0000 -0.216308 -5.8860 42 2.0000 -0.203790 -5.5454 43 0.0000 -0.074325 -2.0225 44 0.0000 -0.032926 -0.8960 45 0.0000 -0.013952 -0.3796 46 0.0000 0.023672 0.6441 47 0.0000 0.034597 0.9414 48 0.0000 0.046536 1.2663 49 0.0000 0.053548 1.4571 50 0.0000 0.063802 1.7361 51 0.0000 0.077293 2.1032 52 0.0000 0.097044 2.6407 53 0.0000 0.107484 2.9248 *Only the first 10 virtual orbitals were printed. ******************************** * MULLIKEN POPULATION ANALYSIS * ******************************** ----------------------- MULLIKEN ATOMIC CHARGES ----------------------- 0 N : -0.179923 1 C : 0.165728 2 N : -0.137473 3 C : 0.142821 4 C : -0.041152 5 C : 0.068218 6 N : -0.190709 7 C : 0.135094 8 N : -0.182434 9 H : 0.157449 10 O : -0.186933 11 O : -0.175584 12 C : 0.040886 13 H : 0.044309 14 H : 0.047334 15 H : 0.072534 16 H : 0.061238 17 H : 0.158599 Sum of atomic charges: -0.0000000 -------------------------------- MULLIKEN REDUCED ORBITAL CHARGES -------------------------------- 0 N s : 3.420857 s : 3.420857 pz : 1.594214 p : 3.744130 px : 1.107807 py : 1.042109 dz2 : 0.001971 d : 0.014936 dxz : 0.001643 dyz : 0.002300 dx2y2 : 0.004614 dxy : 0.004406 1 C s : 3.017162 s : 3.017162 pz : 0.912450 p : 2.697564 px : 0.878942 py : 0.906172 dz2 : 0.006748 d : 0.119546 dxz : 0.022509 dyz : 0.014327 dx2y2 : 0.039813 dxy : 0.036149 2 N s : 3.391690 s : 3.391690 pz : 1.580535 p : 3.729289 px : 1.069883 py : 1.078871 dz2 : 0.002005 d : 0.016494 dxz : 0.003558 dyz : 0.001569 dx2y2 : 0.004495 dxy : 0.004867 3 C s : 2.994993 s : 2.994993 pz : 0.895518 p : 2.753249 px : 0.968816 py : 0.888915 dz2 : 0.006668 d : 0.108937 dxz : 0.009736 dyz : 0.024150 dx2y2 : 0.022293 dxy : 0.046090 4 C s : 3.096790 s : 3.096790 pz : 1.164939 p : 2.898169 px : 0.843837 py : 0.889392 dz2 : 0.004700 d : 0.046194 dxz : 0.009053 dyz : 0.005718 dx2y2 : 0.015298 dxy : 0.011424 5 C s : 3.041511 s : 3.041511 pz : 1.011376 p : 2.819330 px : 0.821562 py : 0.986391 dz2 : 0.005753 d : 0.070942 dxz : 0.014950 dyz : 0.009291 dx2y2 : 0.021479 dxy : 0.019469 6 N s : 3.417197 s : 3.417197 pz : 1.487786 p : 3.742104 px : 1.139111 py : 1.115207 dz2 : 0.002667 d : 0.031408 dxz : 0.006021 dyz : 0.005598 dx2y2 : 0.008869 dxy : 0.008253 7 C s : 3.115369 s : 3.115369 pz : 1.021974 p : 2.687961 px : 0.866965 py : 0.799022 dz2 : 0.004648 d : 0.061577 dxz : 0.005081 dyz : 0.012584 dx2y2 : 0.021779 dxy : 0.017485 8 N s : 3.557343 s : 3.557343 pz : 1.196265 p : 3.598791 px : 0.970749 py : 1.431777 dz2 : 0.003205 d : 0.026300 dxz : 0.003747 dyz : 0.004961 dx2y2 : 0.005020 dxy : 0.009366 9 H s : 0.801517 s : 0.801517 pz : 0.011299 p : 0.041035 px : 0.018496 py : 0.011240 10 O s : 3.739291 s : 3.739291 pz : 1.413923 p : 4.430346 px : 1.375179 py : 1.641245 dz2 : 0.001962 d : 0.017296 dxz : 0.004494 dyz : 0.001020 dx2y2 : 0.004714 dxy : 0.005105 11 O s : 3.716950 s : 3.716950 pz : 1.408302 p : 4.441484 px : 1.716806 py : 1.316376 dz2 : 0.001994 d : 0.017150 dxz : 0.000081 dyz : 0.005372 dx2y2 : 0.005852 dxy : 0.003850 12 C s : 3.008145 s : 3.008145 pz : 1.062406 p : 2.913045 px : 0.978614 py : 0.872026 dz2 : 0.006733 d : 0.037924 dxz : 0.002657 dyz : 0.011032 dx2y2 : 0.009451 dxy : 0.008052 13 H s : 0.931495 s : 0.931495 pz : 0.006301 p : 0.024196 px : 0.014191 py : 0.003703 14 H s : 0.930279 s : 0.930279 pz : 0.005488 p : 0.022387 px : 0.014604 py : 0.002294 15 H s : 0.906982 s : 0.906982 pz : 0.007527 p : 0.020484 px : 0.005527 py : 0.007429 16 H s : 0.917015 s : 0.917015 pz : 0.012002 p : 0.021747 px : 0.004891 py : 0.004854 17 H s : 0.799363 s : 0.799363 pz : 0.012660 p : 0.042038 px : 0.005094 py : 0.024284 ******************************* * LOEWDIN POPULATION ANALYSIS * ******************************* ---------------------- LOEWDIN ATOMIC CHARGES ---------------------- 0 N : -0.018927 1 C : 0.083753 2 N : 0.000723 3 C : 0.039027 4 C : -0.096566 5 C : 0.017947 6 N : 0.070979 7 C : 0.040013 8 N : -0.146338 9 H : 0.108907 10 O : -0.184430 11 O : -0.182437 12 C : -0.008700 13 H : 0.032233 14 H : 0.034428 15 H : 0.055030 16 H : 0.041775 17 H : 0.112584 ------------------------------- LOEWDIN REDUCED ORBITAL CHARGES ------------------------------- 0 N s : 3.107066 s : 3.107066 pz : 1.541563 p : 3.868871 px : 1.180351 py : 1.146956 dz2 : 0.004808 d : 0.042990 dxz : 0.003371 dyz : 0.004671 dx2y2 : 0.014976 dxy : 0.015164 1 C s : 2.838052 s : 2.838052 pz : 0.904025 p : 2.810952 px : 0.971566 py : 0.935361 dz2 : 0.014974 d : 0.267243 dxz : 0.042868 dyz : 0.027834 dx2y2 : 0.094794 dxy : 0.086774 2 N s : 3.078727 s : 3.078727 pz : 1.539333 p : 3.874769 px : 1.151951 py : 1.183486 dz2 : 0.004199 d : 0.045780 dxz : 0.007390 dyz : 0.003261 dx2y2 : 0.014931 dxy : 0.016000 3 C s : 2.843457 s : 2.843457 pz : 0.890040 p : 2.863102 px : 0.962445 py : 1.010617 dz2 : 0.015665 d : 0.254415 dxz : 0.020025 dyz : 0.047176 dx2y2 : 0.057063 dxy : 0.114485 4 C s : 2.852340 s : 2.852340 pz : 1.144843 p : 3.121956 px : 0.935619 py : 1.041494 dz2 : 0.011232 d : 0.122270 dxz : 0.018625 dyz : 0.011995 dx2y2 : 0.047898 dxy : 0.032520 5 C s : 2.842243 s : 2.842243 pz : 1.001295 p : 2.973430 px : 0.943620 py : 1.028515 dz2 : 0.012549 d : 0.166381 dxz : 0.028783 dyz : 0.019690 dx2y2 : 0.056326 dxy : 0.049033 6 N s : 3.058783 s : 3.058783 pz : 1.434082 p : 3.794851 px : 1.175694 py : 1.185075 dz2 : 0.005177 d : 0.075387 dxz : 0.012034 dyz : 0.010194 dx2y2 : 0.024573 dxy : 0.023408 7 C s : 2.876392 s : 2.876392 pz : 1.017464 p : 2.942178 px : 1.013095 py : 0.911618 dz2 : 0.009937 d : 0.141417 dxz : 0.008111 dyz : 0.025986 dx2y2 : 0.049818 dxy : 0.047565 8 N s : 3.266405 s : 3.266405 pz : 1.202408 p : 3.825452 px : 1.111157 py : 1.511887 dz2 : 0.006256 d : 0.054481 dxz : 0.008130 dyz : 0.006101 dx2y2 : 0.010617 dxy : 0.023377 9 H s : 0.772256 s : 0.772256 pz : 0.034959 p : 0.118836 px : 0.052610 py : 0.031267 10 O s : 3.558989 s : 3.558989 pz : 1.416859 p : 4.595109 px : 1.492954 py : 1.685296 dz2 : 0.004351 d : 0.030332 dxz : 0.005932 dyz : 0.001342 dx2y2 : 0.008653 dxy : 0.010054 11 O s : 3.552839 s : 3.552839 pz : 1.414626 p : 4.599411 px : 1.741144 py : 1.443640 dz2 : 0.004244 d : 0.030187 dxz : 0.000113 dyz : 0.007260 dx2y2 : 0.012627 dxy : 0.005944 12 C s : 2.834961 s : 2.834961 pz : 1.089427 p : 3.074117 px : 1.049689 py : 0.935001 dz2 : 0.018092 d : 0.099622 dxz : 0.005684 dyz : 0.029447 dx2y2 : 0.025643 dxy : 0.020756 13 H s : 0.897357 s : 0.897357 pz : 0.016019 p : 0.070411 px : 0.043282 py : 0.011110 14 H s : 0.894917 s : 0.894917 pz : 0.016413 p : 0.070655 px : 0.045392 py : 0.008850 15 H s : 0.888879 s : 0.888879 pz : 0.020266 p : 0.056092 px : 0.012945 py : 0.022881 16 H s : 0.896390 s : 0.896390 pz : 0.035555 p : 0.061835 px : 0.011526 py : 0.014754 17 H s : 0.767998 s : 0.767998 pz : 0.037467 p : 0.119418 px : 0.014299 py : 0.067652 ***************************** * 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 7.1799 7.0000 -0.1799 3.1345 3.1345 0.0000 1 C 5.8343 6.0000 0.1657 4.3467 4.3467 -0.0000 2 N 7.1375 7.0000 -0.1375 3.2136 3.2136 -0.0000 3 C 5.8572 6.0000 0.1428 4.2717 4.2717 -0.0000 4 C 6.0412 6.0000 -0.0412 3.6534 3.6534 -0.0000 5 C 5.9318 6.0000 0.0682 4.0660 4.0660 -0.0000 6 N 7.1907 7.0000 -0.1907 3.5390 3.5390 0.0000 7 C 5.8649 6.0000 0.1351 3.9272 3.9272 -0.0000 8 N 7.1824 7.0000 -0.1824 3.1167 3.1167 -0.0000 9 H 0.8426 1.0000 0.1574 1.0117 1.0117 0.0000 10 O 8.1869 8.0000 -0.1869 2.3345 2.3345 -0.0000 11 O 8.1756 8.0000 -0.1756 2.3768 2.3768 -0.0000 12 C 5.9591 6.0000 0.0409 3.9247 3.9247 -0.0000 13 H 0.9557 1.0000 0.0443 0.9915 0.9915 -0.0000 14 H 0.9527 1.0000 0.0473 0.9991 0.9991 -0.0000 15 H 0.9275 1.0000 0.0725 1.0017 1.0017 -0.0000 16 H 0.9388 1.0000 0.0612 0.9862 0.9862 -0.0000 17 H 0.8414 1.0000 0.1586 1.0046 1.0046 -0.0000 Mayer bond orders larger than 0.100000 B( 0-N , 1-C ) : 1.0500 B( 0-N , 3-C ) : 1.0376 B( 0-N , 9-H ) : 0.8915 B( 1-C , 2-N ) : 1.0433 B( 1-C , 10-O ) : 2.1281 B( 2-N , 5-C ) : 1.1129 B( 2-N , 17-H ) : 0.9021 B( 3-C , 4-C ) : 0.9991 B( 3-C , 11-O ) : 2.1388 B( 4-C , 5-C ) : 1.3240 B( 4-C , 6-N ) : 1.1346 B( 5-C , 8-N ) : 1.4307 B( 6-N , 7-C ) : 1.2282 B( 6-N , 12-C ) : 1.0179 B( 7-C , 8-N ) : 1.5165 B( 7-C , 14-H ) : 0.9677 B( 12-C , 13-H ) : 0.9614 B( 12-C , 15-H ) : 0.9477 B( 12-C , 16-H ) : 0.9538 ------- TIMINGS ------- Total SCF time: 0 days 0 hours 0 min 21 sec Total time .... 21.801 sec Sum of individual times .... 20.775 sec ( 95.3%) SCF preparation .... 0.058 sec ( 0.3%) Fock matrix formation .... 20.530 sec ( 94.2%) Startup .... 0.003 sec ( 0.0% of F) Split-RI-J .... 7.673 sec ( 37.4% of F) XC integration .... 13.776 sec ( 67.1% of F) XC Preparation .... 0.000 sec ( 0.0% of XC) Basis function eval. .... 5.062 sec ( 36.7% of XC) Density eval. .... 3.294 sec ( 23.9% of XC) XC-Functional eval. .... 0.832 sec ( 6.0% of XC) XC-Potential eval. .... 4.011 sec ( 29.1% of XC) Diagonalization .... 0.000 sec ( 0.0%) Density matrix formation .... 0.019 sec ( 0.1%) Total Energy calculation .... 0.004 sec ( 0.0%) Population analysis .... 0.006 sec ( 0.0%) Orbital Transformation .... 0.013 sec ( 0.1%) Orbital Orthonormalization .... 0.000 sec ( 0.0%) DIIS solution .... 0.076 sec ( 0.4%) SOSCF solution .... 0.068 sec ( 0.3%) Finished LeanSCF after 21.8 sec Maximum memory used throughout the entire LEANSCF-calculation: 21.2 MB ------------------------------------------------------------------------------- DFT DISPERSION CORRECTION DFTD4 V3.4.0 ------------------------------------------------------------------------------- The PBE functional is recognized Active option DFTDOPT ... 5 ------------------------- ---------------- Dispersion correction -0.021365223 ------------------------- ---------------- ------------------------- -------------------- FINAL SINGLE POINT ENERGY -600.655645712474 ------------------------- -------------------- ------------------------------------------------------------------------------ ORCA SCF GRADIENT CALCULATION ------------------------------------------------------------------------------ Nuc. rep. gradient (SHARK) ... done ( 0.0 sec) HCore & Overlap gradient (SHARK) ... done ( 0.3 sec) Split-RIJ-J gradient (SHARK) ... done ( 1.7 sec) XC gradient ... done ( 7.1 sec) Dispersion correction ... done ( 0.0 sec) ------------------- DISPERSION GRADIENT ------------------- 1 N : 0.000326702 0.000141680 -0.000030311 2 C : 0.000385974 -0.000158708 -0.000037135 3 N : 0.000214121 -0.000334388 -0.000068693 4 C : 0.000271286 0.000356079 -0.000008513 5 C : -0.000103986 0.000022061 0.000008862 6 C : -0.000118033 -0.000280077 -0.000020908 7 N : -0.000362947 0.000031624 0.000047099 8 C : -0.000372619 -0.000151971 0.000033550 9 N : -0.000290101 -0.000365629 -0.000000753 10 H : 0.000149646 0.000088827 -0.000029360 11 O : 0.000348673 -0.000166285 -0.000008434 12 O : 0.000231098 0.000459128 0.000008312 13 C : -0.000367618 0.000379648 0.000076013 14 H : -0.000080711 0.000071027 0.000010059 15 H : -0.000098690 -0.000059998 0.000006897 16 H : -0.000092458 0.000074418 0.000014497 17 H : -0.000086976 0.000082838 0.000052164 18 H : 0.000046638 -0.000190274 -0.000053345 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 ... 0.0014538381 RMS gradient ... 0.0001978423 MAX gradient ... 0.0004591276 ------------------ CARTESIAN GRADIENT ------------------ 1 N : 0.048051831 0.037473560 -0.005447183 2 C : -0.023315150 0.012517610 0.015395555 3 N : 0.016852817 -0.050745741 -0.015363785 4 C : -0.013466335 -0.007382414 0.005698832 5 C : 0.004612582 0.008340440 -0.002747770 6 C : 0.027047889 0.015298892 0.007156612 7 N : -0.001141188 0.039248376 0.003167539 8 C : -0.064978093 0.010116268 0.009546955 9 N : -0.004867516 -0.001666745 0.002342665 10 H : 0.003431230 0.006096887 -0.007350440 11 O : 0.004324106 -0.003031805 0.002576521 12 O : 0.002883026 -0.011857904 -0.000216556 13 C : -0.027311702 -0.088120028 0.001344855 14 H : 0.018318908 0.011860369 0.002827596 15 H : 0.001535271 -0.005096906 -0.000598300 16 H : 0.010183667 0.025266011 -0.016937268 17 H : 0.002539965 0.009352644 0.006571230 18 H : -0.004701307 -0.007669513 -0.007967060 Difference to translation invariance: : -0.0000000000 -0.0000000000 -0.0000000000 Difference to rotation invariance: : -0.0000100974 -0.0000005316 0.0001659332 Norm of the Cartesian gradient ... 0.1605649259 RMS gradient ... 0.0218501188 MAX gradient ... 0.0881200281 ------- TIMINGS ------- Total SCF gradient time .... 9.060 sec Densities .... 0.001 sec ( 0.0%) One electron gradient .... 0.258 sec ( 2.8%) RI-J Coulomb gradient .... 1.650 sec ( 18.2%) XC gradient .... 7.122 sec ( 78.6%) Maximum memory used throughout the entire SCFGRAD-calculation: 33.7 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 .... 18 Number of internal coordinates .... 91 Current Energy .... -600.655645712 Eh Current gradient norm .... 0.160564926 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 .... 0.947864081 Lowest eigenvalues of augmented Hessian: -0.034219226 0.016774876 0.016826855 0.016961204 0.017736025 Length of the computed step .... 0.336203148 Warning: the length of the step is outside the trust region - taking restricted step instead The input lambda is .... 0.015590 iter: 5 x= 0.006225 g= 402.654429 f(x)= 1.567970 iter: 10 x= -0.048134 g= 1.639655 f(x)= 0.018910 iter: 15 x= -0.051931 g= 0.935470 f(x)= 0.000000 The output lambda is .... -0.051931 (15 iterations) The final length of the internal step .... 0.300000000 Converting the step to Cartesian space: Initial RMS(Int)= 0.0314485451 Transforming coordinates: Iter 0: RMS(Cart)= 0.0480899711 RMS(Int)= 0.6590126467 done Storing new coordinates .... done .--------------------. ----------------------|Geometry convergence|------------------------- Item value Tolerance Converged --------------------------------------------------------------------- RMS gradient 0.0127805775 0.0001000000 NO MAX gradient 0.0390462922 0.0003000000 NO RMS step 0.0314485451 0.0020000000 NO MAX step 0.1012510335 0.0040000000 NO ------------------------------------------------------------------------- ........................................................ Max(Bonds) 0.0536 Max(Angles) 3.82 Max(Dihed) 3.73 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 0.025315 -0.0262 1.4194 2. B(N 2,C 1) 1.4427 0.028376 -0.0292 1.4135 3. B(C 3,N 0) 1.4419 0.015549 -0.0160 1.4259 4. B(C 4,C 3) 1.4528 0.009258 -0.0090 1.4437 5. B(C 5,C 4) 1.4001 0.005947 -0.0045 1.3956 6. B(C 5,N 2) 1.4137 0.029181 -0.0273 1.3863 7. B(N 6,C 4) 1.4115 0.029501 -0.0269 1.3845 8. B(C 7,N 6) 1.3881 0.013237 -0.0115 1.3766 9. B(N 8,C 7) 1.3588 0.022861 -0.0183 1.3405 10. B(N 8,C 5) 1.3914 0.032448 -0.0284 1.3630 11. B(H 9,N 0) 1.0300 0.007583 -0.0088 1.0212 12. B(O 10,C 1) 1.2235 0.005290 -0.0026 1.2209 13. B(O 11,C 3) 1.2221 -0.011897 0.0058 1.2279 14. B(C 12,N 6) 1.3889 -0.039046 0.0337 1.4226 15. B(H 13,C 12) 1.0781 -0.018255 0.0226 1.1006 16. B(H 14,C 7) 1.0944 -0.000839 0.0011 1.0955 17. B(H 15,C 12) 1.1757 0.031872 -0.0536 1.1221 18. B(H 16,C 12) 1.1312 0.010126 -0.0148 1.1164 19. B(H 17,N 2) 1.0300 0.009313 -0.0109 1.0191 20. A(C 1,N 0,C 3) 121.86 -0.027462 3.82 125.68 21. A(C 1,N 0,H 9) 119.07 0.016144 -2.27 116.80 22. A(C 3,N 0,H 9) 119.07 0.011318 -1.55 117.52 23. A(N 2,C 1,O 10) 119.68 -0.012207 1.59 121.27 24. A(N 0,C 1,O 10) 120.06 -0.010449 1.38 121.45 25. A(N 0,C 1,N 2) 120.09 0.022418 -2.84 117.25 26. A(C 1,N 2,H 17) 122.27 0.014969 -2.10 120.17 27. A(C 5,N 2,H 17) 122.27 0.005713 -0.73 121.54 28. A(C 1,N 2,C 5) 115.46 -0.020682 2.83 118.29 29. A(N 0,C 3,C 4) 113.86 0.019386 -2.36 111.50 30. A(C 4,C 3,O 11) 126.18 -0.006975 0.86 127.04 31. A(N 0,C 3,O 11) 119.96 -0.012406 1.50 121.45 32. A(C 3,C 4,N 6) 131.28 0.001947 -0.30 130.98 33. A(C 3,C 4,C 5) 123.27 -0.003010 0.33 123.60 34. A(C 5,C 4,N 6) 105.45 0.001062 -0.03 105.42 35. A(N 2,C 5,C 4) 122.56 0.008270 -0.94 121.62 36. A(C 4,C 5,N 8) 109.57 -0.014353 1.77 111.34 37. A(N 2,C 5,N 8) 127.80 0.006046 -0.77 127.02 38. A(C 7,N 6,C 12) 123.29 -0.019620 2.40 125.69 39. A(C 4,N 6,C 12) 128.54 0.003272 -0.42 128.13 40. A(C 4,N 6,C 7) 108.13 0.016370 -2.00 106.14 41. A(N 6,C 7,N 8) 109.45 -0.025300 3.12 112.57 42. A(N 8,C 7,H 14) 124.09 0.007180 -0.76 123.33 43. A(N 6,C 7,H 14) 126.46 0.018120 -2.36 124.10 44. A(C 5,N 8,C 7) 107.40 0.022219 -2.86 104.54 45. A(H 15,C 12,H 16) 100.73 -0.007067 1.69 102.42 46. A(H 13,C 12,H 16) 107.70 -0.005991 0.50 108.20 47. A(N 6,C 12,H 16) 113.98 0.001881 -0.40 113.57 48. A(H 13,C 12,H 15) 104.82 -0.008078 1.32 106.14 49. A(N 6,C 12,H 15) 110.93 -0.001109 0.31 111.25 50. A(N 6,C 12,H 13) 117.07 0.016135 -2.63 114.44 51. D(N 2,C 1,N 0,C 3) 19.11 0.003778 -2.52 16.58 52. D(N 2,C 1,N 0,H 9) -160.89 0.006022 -3.73 -164.62 53. D(O 10,C 1,N 0,H 9) 14.41 0.002083 -1.72 12.69 54. D(O 10,C 1,N 0,C 3) -165.59 -0.000161 -0.52 -166.11 55. D(H 17,N 2,C 1,N 0) 160.49 -0.006179 3.40 163.89 56. D(C 5,N 2,C 1,N 0) -19.51 -0.005284 3.18 -16.33 57. D(C 5,N 2,C 1,O 10) 165.17 -0.001435 1.20 166.36 58. D(H 17,N 2,C 1,O 10) -14.83 -0.002330 1.41 -13.43 59. D(O 11,C 3,N 0,H 9) -8.45 -0.001396 1.57 -6.88 60. D(O 11,C 3,N 0,C 1) 171.55 0.000848 0.37 171.92 61. D(C 4,C 3,N 0,C 1) -9.33 0.001079 0.69 -8.64 62. D(C 4,C 3,N 0,H 9) 170.67 -0.001164 1.89 172.56 63. D(N 6,C 4,C 3,N 0) -178.57 0.000597 -0.74 -179.31 64. D(C 5,C 4,C 3,O 11) -179.42 0.001425 -0.09 -179.51 65. D(C 5,C 4,C 3,N 0) 1.52 0.001210 -0.44 1.09 66. D(N 6,C 4,C 3,O 11) 0.48 0.000811 -0.39 0.09 67. D(N 8,C 5,C 4,N 6) -0.30 -0.000811 0.40 0.10 68. D(N 2,C 5,C 4,N 6) 176.76 -0.001412 1.38 178.13 69. D(N 2,C 5,C 4,C 3) -3.32 -0.001888 1.14 -2.18 70. D(N 8,C 5,N 2,H 17) 8.53 -0.000038 -0.95 7.58 71. D(N 8,C 5,N 2,C 1) -171.47 -0.000932 -0.74 -172.20 72. D(N 8,C 5,C 4,C 3) 179.62 -0.001287 0.16 179.79 73. D(C 4,C 5,N 2,H 17) -167.96 0.001279 -2.19 -170.15 74. D(C 4,C 5,N 2,C 1) 12.04 0.000385 -1.98 10.06 75. D(C 12,N 6,C 4,C 5) 178.19 0.000805 -0.55 177.64 76. D(C 12,N 6,C 4,C 3) -1.72 0.001341 -0.29 -2.01 77. D(C 7,N 6,C 4,C 5) 0.37 0.000542 -0.39 -0.02 78. D(C 7,N 6,C 4,C 3) -179.54 0.001078 -0.13 -179.67 79. D(H 14,C 7,N 6,C 4) 179.96 0.000090 0.03 179.99 80. D(N 8,C 7,N 6,C 12) -178.28 -0.000671 0.44 -177.84 81. D(N 8,C 7,N 6,C 4) -0.32 0.000127 0.22 -0.10 82. D(H 14,C 7,N 6,C 12) 2.01 -0.000708 0.24 2.25 83. D(C 5,N 8,C 7,H 14) 179.85 -0.000577 0.22 180.07 84. D(C 5,N 8,C 7,N 6) 0.13 -0.000654 0.03 0.16 85. D(C 7,N 8,C 5,C 4) 0.12 0.000934 -0.28 -0.16 86. D(C 7,N 8,C 5,N 2) -176.75 0.001544 -1.32 -178.07 87. D(H 16,C 12,N 6,C 4) -69.26 0.006195 -1.55 -70.82 88. D(H 15,C 12,N 6,C 7) -138.90 -0.001126 0.24 -138.66 89. D(H 15,C 12,N 6,C 4) 43.58 -0.002216 0.51 44.10 90. D(H 13,C 12,N 6,C 7) -18.69 -0.000951 0.31 -18.38 91. D(H 13,C 12,N 6,C 4) 163.79 -0.002041 0.59 164.38 ---------------------------------------------------------------------------- Geometry step timings: Preparation and reading OPT file: 0.000 s ( 1.280 %) Internal coordinates : 0.000 s ( 2.053 %) B/P matrices and projection : 0.001 s (28.027 %) Hessian update/contruction : 0.000 s (10.827 %) Making the step : 0.001 s (37.307 %) Converting the step to Cartesian: 0.000 s ( 3.600 %) Storing new data : 0.000 s ( 1.307 %) Checking convergence : 0.000 s ( 1.173 %) Final printing : 0.001 s (14.400 %) Total time : 0.004 s Time for energy+gradient : 32.770 s Time for complete geometry iter : 32.800 s ************************************************************* * GEOMETRY OPTIMIZATION CYCLE 2 * ************************************************************* --------------------------------- CARTESIAN COORDINATES (ANGSTROEM) --------------------------------- N 1.526583 0.665805 -0.226026 C 1.688080 -0.744532 -0.227121 N 0.516947 -1.529567 -0.327951 C 0.306650 1.363355 0.015964 C -0.817788 0.459494 0.070016 C -0.703885 -0.923809 -0.074258 N -2.167071 0.699155 0.267273 C -2.783358 -0.531320 0.231872 N -1.918508 -1.534294 0.023929 H 2.363678 1.225063 -0.397120 O 2.794850 -1.258918 -0.193951 O 0.281034 2.584405 0.142924 C -2.811380 1.943286 0.513615 H -3.902538 1.926716 0.370448 H -3.861100 -0.682233 0.357608 H -2.419678 2.745631 -0.166059 H -2.599675 2.362315 1.526494 H 0.581139 -2.515303 -0.578670 ---------------------------- CARTESIAN COORDINATES (A.U.) ---------------------------- NO LB ZA FRAG MASS X Y Z 0 N 7.0000 0 14.007 2.884825 1.258189 -0.427127 1 C 6.0000 0 12.011 3.190009 -1.406961 -0.429196 2 N 7.0000 0 14.007 0.976888 -2.890463 -0.619737 3 C 6.0000 0 12.011 0.579484 2.576368 0.030168 4 C 6.0000 0 12.011 -1.545395 0.868319 0.132311 5 C 6.0000 0 12.011 -1.330150 -1.745746 -0.140328 6 N 7.0000 0 14.007 -4.095171 1.321211 0.505073 7 C 6.0000 0 12.011 -5.259785 -1.004049 0.438175 8 N 7.0000 0 14.007 -3.625455 -2.899395 0.045220 9 H 1.0000 0 1.008 4.466704 2.315034 -0.750449 10 O 8.0000 0 15.999 5.281501 -2.379010 -0.366514 11 O 8.0000 0 15.999 0.531078 4.883818 0.270087 12 C 6.0000 0 12.011 -5.312738 3.672279 0.970592 13 H 1.0000 0 1.008 -7.374728 3.640966 0.700046 14 H 1.0000 0 1.008 -7.296422 -1.289234 0.675780 15 H 1.0000 0 1.008 -4.572529 5.188491 -0.313806 16 H 1.0000 0 1.008 -4.912675 4.464129 2.884655 17 H 1.0000 0 1.008 1.098194 -4.753234 -1.093527 -------------------------------- INTERNAL COORDINATES (ANGSTROEM) -------------------------------- N 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 1.419553439977 0.00000000 0.00000000 N 2 1 0 1.413505990065 117.23057501 0.00000000 C 1 2 3 1.425964393382 125.69434641 16.60745856 C 4 1 2 1.443691800319 111.49497154 351.40298859 C 3 2 1 1.386266224285 118.28874458 343.64990425 N 5 4 1 1.384525925243 130.99534286 180.66354944 C 7 5 4 1.376637754120 106.13465942 180.36203870 N 8 7 5 1.340583035321 112.57590096 359.91058419 H 1 2 3 1.021161421252 116.79020778 195.41969725 O 2 1 3 1.220915041307 121.44533469 177.27325348 O 4 1 2 1.227899945983 121.45594128 171.93788819 C 7 5 4 1.422561408889 128.13028596 358.01831682 H 13 7 5 1.100635092828 114.41420487 164.37584291 H 8 7 5 1.095495977830 124.09733616 179.98504348 H 13 7 5 1.122115814315 111.24466180 44.10531347 H 13 7 5 1.116390553432 113.54611958 289.20715934 H 3 2 1 1.019144553736 120.16808081 163.83533086 --------------------------- INTERNAL COORDINATES (A.U.) --------------------------- N 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 2.682567234023 0.00000000 0.00000000 N 2 1 0 2.671139209880 117.23057501 0.00000000 C 1 2 3 2.694682180215 125.69434641 16.60745856 C 4 1 2 2.728182124391 111.49497154 351.40298859 C 3 2 1 2.619663512604 118.28874458 343.64990425 N 5 4 1 2.616374824024 130.99534286 180.66354944 C 7 5 4 2.601468340903 106.13465942 180.36203870 N 8 7 5 2.533334796538 112.57590096 359.91058419 H 1 2 3 1.929715424692 116.79020778 195.41969725 O 2 1 3 2.307195060856 121.44533469 177.27325348 O 4 1 2 2.320394617764 121.45594128 171.93788819 C 7 5 4 2.688251471486 128.13028596 358.01831682 H 13 7 5 2.079898898827 114.41420487 164.37584291 H 8 7 5 2.070187378910 124.09733616 179.98504348 H 13 7 5 2.120491579597 111.24466180 44.10531347 H 13 7 5 2.109672404483 113.54611958 289.20715934 H 3 2 1 1.925904097438 120.16808081 163.83533086 ------------------------------------------------------------------------------ ___ / \ - 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 ... 18 Number of basis functions ... 198 Number of shells ... 90 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 ... 654 # of shells in Aux-J ... 210 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 = 90 => 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 ... 4095 Shell pairs after pre-screening ... 3638 Total number of primitive shell pairs ... 15399 Primitive shell pairs kept ... 9560 la=0 lb=0: 1034 shell pairs la=1 lb=0: 1298 shell pairs la=1 lb=1: 427 shell pairs la=2 lb=0: 487 shell pairs la=2 lb=1: 323 shell pairs la=2 lb=2: 69 shell pairs Checking whether 4 symmetric matrices of dimension 198 fit in memory :Max Core in MB = 4096.00 MB in use = 8.37 MB left = 4087.63 MB needed = 0.60 Data fit in memory = YES Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.0 sec) Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 693.781890775320 Eh Diagonalization of the overlap matrix: Smallest eigenvalue ... 7.367e-04 Time for diagonalization ... 0.004 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 ... 0.006 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 ... 91556 Total number of batches ... 1439 Average number of points per batch ... 63 Average number of grid points per atom ... 5086 Grids setup in 0.9 sec Initializing property integral containers ... done ( 0.0 sec) SHARK setup successfully completed in 1.1 seconds Maximum memory used throughout the entire STARTUP-calculation: 38.5 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: 14.0 MB ----------------------------------------D-I-I-S-------------------------------------------- Iteration Energy (Eh) Delta-E RMSDP MaxDP DIISErr Damp Time(sec) ------------------------------------------------------------------------------------------- *** Starting incremental Fock matrix formation *** 1 -600.6519513845656775 0.00e+00 3.93e-04 5.82e-03 1.15e-02 0.700 1.8 2 -600.6533018576429868 -1.35e-03 3.34e-04 5.03e-03 8.54e-03 0.700 1.3 ***Turning on AO-DIIS*** 3 -600.6542737963203535 -9.72e-04 2.44e-04 3.56e-03 5.89e-03 0.700 1.3 4 -600.6549426755815375 -6.69e-04 5.95e-04 8.75e-03 4.13e-03 0.000 1.3 *** Initializing SOSCF *** ---------------------------------------S-O-S-C-F-------------------------------------- Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec) -------------------------------------------------------------------------------------- 5 -600.6565027590132786 -1.56e-03 4.14e-05 1.10e-03 9.83e-04 1.2 *** Restarting incremental Fock matrix formation *** 6 -600.6565045052130927 -1.75e-06 7.21e-05 2.22e-03 2.64e-04 1.5 7 -600.6564892584295876 1.52e-05 5.52e-05 1.71e-03 8.00e-04 1.3 8 -600.6565066727993099 -1.74e-05 2.63e-05 7.05e-04 1.08e-04 1.4 9 -600.6565051088945211 1.56e-06 1.84e-05 5.42e-04 2.51e-04 1.3 10 -600.6565071270005092 -2.02e-06 9.11e-06 2.36e-04 4.23e-05 1.3 11 -600.6565069310121316 1.96e-07 6.34e-06 1.57e-04 8.74e-05 1.3 12 -600.6565071666462927 -2.36e-07 2.96e-06 7.86e-05 1.06e-05 1.2 13 -600.6565071427654630 2.39e-08 1.99e-06 6.15e-05 2.53e-05 1.1 14 -600.6565071723201754 -2.96e-08 8.06e-07 2.14e-05 3.43e-06 1.1 15 -600.6565071711587507 1.16e-09 5.34e-07 1.61e-05 5.97e-06 1.1 **** Energy Check signals convergence **** ***************************************************** * SUCCESS * * SCF CONVERGED AFTER 15 CYCLES * ***************************************************** **** ENERGY FILE WAS UPDATED (orca.en.tmp) **** ---------------- TOTAL SCF ENERGY ---------------- Total Energy : -600.65650717540132 Eh -16344.69451 eV Components: Nuclear Repulsion : 693.78189077532022 Eh 18878.76503 eV Electronic Energy : -1294.43839795072154 Eh -35223.45953 eV One Electron Energy: -2193.77816595177410 Eh -59695.73877 eV Two Electron Energy: 899.33976800105256 Eh 24472.27923 eV Virial components: Potential Energy : -1195.72314547806309 Eh -32537.28095 eV Kinetic Energy : 595.06663830266177 Eh 16192.58644 eV Virial Ratio : 2.00939368553526 DFT components: N(Alpha) : 43.000016021924 electrons N(Beta) : 43.000016021924 electrons N(Total) : 86.000032043849 electrons E(X) : -75.929214865481 Eh E(C) : -2.943423228901 Eh E(XC) : -78.872638094382 Eh --------------- SCF CONVERGENCE --------------- Last Energy change ... -1.1614e-09 Tolerance : 1.0000e-08 Last MAX-Density change ... 1.6063e-05 Tolerance : 1.0000e-07 Last RMS-Density change ... 5.3350e-07 Tolerance : 5.0000e-09 Last DIIS Error ... 9.8330e-04 Tolerance : 5.0000e-07 Last Orbital Gradient ... 5.9737e-06 Tolerance : 1.0000e-05 Last Orbital Rotation ... 7.6543e-06 Tolerance : 1.0000e-05 Total SCF time: 0 days 0 hours 0 min 20 sec Finished LeanSCF after 20.7 sec Maximum memory used throughout the entire LEANSCF-calculation: 21.3 MB ------------------------------------------------------------------------------- DFT DISPERSION CORRECTION DFTD4 V3.4.0 ------------------------------------------------------------------------------- ------------------------- ---------------- Dispersion correction -0.021565699 ------------------------- ---------------- ------------------------- -------------------- FINAL SINGLE POINT ENERGY -600.678072874883 ------------------------- -------------------- ------------------------------------------------------------------------------ ORCA SCF GRADIENT CALCULATION ------------------------------------------------------------------------------ Nuc. rep. gradient (SHARK) ... done ( 0.0 sec) HCore & Overlap gradient (SHARK) ... done ( 0.3 sec) Split-RIJ-J gradient (SHARK) ... done ( 1.8 sec) XC gradient ... done ( 8.1 sec) Dispersion correction ... done ( 0.0 sec) ------------------- DISPERSION GRADIENT ------------------- 1 N : 0.000321094 0.000126216 -0.000032220 2 C : 0.000384634 -0.000161907 -0.000039194 3 N : 0.000214499 -0.000312879 -0.000062171 4 C : 0.000264729 0.000354616 -0.000010488 5 C : -0.000177355 -0.000031508 0.000011044 6 C : -0.000311860 -0.000198590 0.000011818 7 N : -0.000343853 0.000007807 0.000041172 8 C : -0.000129324 -0.000153734 0.000000001 9 N : -0.000290023 -0.000372629 -0.000003872 10 H : 0.000157643 0.000089496 -0.000026932 11 O : 0.000351213 -0.000166627 -0.000011959 12 O : 0.000232285 0.000464139 0.000005802 13 C : -0.000383628 0.000360364 0.000091412 14 H : -0.000079240 0.000072837 0.000011298 15 H : -0.000092899 -0.000060914 0.000005775 16 H : -0.000082118 0.000095553 -0.000001207 17 H : -0.000086417 0.000086696 0.000059333 18 H : 0.000050620 -0.000198937 -0.000049612 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 ... 0.0014265073 RMS gradient ... 0.0001941231 MAX gradient ... 0.0004641393 ------------------ CARTESIAN GRADIENT ------------------ 1 N : 0.027766243 0.017707670 -0.002980884 2 C : -0.013427119 0.008496456 0.008274512 3 N : 0.005949782 -0.028386243 -0.007998806 4 C : -0.007476293 -0.006806054 0.003087804 5 C : -0.005130458 0.000769033 -0.002318639 6 C : 0.006716119 0.007973119 0.006718793 7 N : 0.010956836 0.019175233 -0.000398499 8 C : -0.017849956 0.003794666 0.002591899 9 N : -0.000161318 -0.001092947 0.001287694 10 H : -0.002622033 0.000730110 -0.005623122 11 O : -0.001721087 -0.000562631 0.003851968 12 O : 0.000448156 -0.003445306 0.001144031 13 C : -0.005593594 -0.041038854 -0.000923517 14 H : 0.002737289 0.009247151 0.000370916 15 H : 0.001774519 -0.004149184 -0.000522559 16 H : 0.000693368 0.008992949 -0.001619477 17 H : 0.000568359 0.007024981 0.000271549 18 H : -0.003628814 0.001569852 -0.005213662 Difference to translation invariance: : -0.0000000000 0.0000000000 -0.0000000000 Difference to rotation invariance: : -0.0000410752 -0.0000425226 0.0000683536 Norm of the Cartesian gradient ... 0.0743307659 RMS gradient ... 0.0101151360 MAX gradient ... 0.0410388543 ------- TIMINGS ------- Total SCF gradient time .... 10.167 sec Densities .... 0.001 sec ( 0.0%) One electron gradient .... 0.318 sec ( 3.1%) RI-J Coulomb gradient .... 1.755 sec ( 17.3%) XC gradient .... 8.059 sec ( 79.3%) Maximum memory used throughout the entire SCFGRAD-calculation: 33.8 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 .... 18 Number of internal coordinates .... 91 Current Energy .... -600.678072875 Eh Current gradient norm .... 0.074330766 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 .... 0.924694916 Lowest eigenvalues of augmented Hessian: -0.012121344 0.016773368 0.016845777 0.017240819 0.017833452 Length of the computed step .... 0.411713047 Warning: the length of the step is outside the trust region - taking restricted step instead The input lambda is .... 0.015388 iter: 5 x= 0.007556 g= 821.964698 f(x)= 2.576353 iter: 10 x= -0.025816 g= 4.552914 f(x)= 0.023636 iter: 15 x= -0.027080 g= 2.935154 f(x)= 0.000000 The output lambda is .... -0.027080 (15 iterations) The final length of the internal step .... 0.300000000 Converting the step to Cartesian space: Initial RMS(Int)= 0.0314485451 Transforming coordinates: Iter 0: RMS(Cart)= 0.0382300192 RMS(Int)= 0.0313713296 Iter 5: RMS(Cart)= 0.0000000061 RMS(Int)= 0.0000000061 done Storing new coordinates .... done The predicted energy change is .... -0.006365764 Previously predicted energy change .... -0.018558839 Actually observed energy change .... -0.022427162 Ratio of predicted to observed change .... 1.208435644 New trust radius .... 0.450000000 .--------------------. ----------------------|Geometry convergence|------------------------- Item value Tolerance Converged --------------------------------------------------------------------- Energy change -0.0224271624 0.0000050000 NO RMS gradient 0.0048914542 0.0001000000 NO MAX gradient 0.0150037065 0.0003000000 NO RMS step 0.0314485451 0.0020000000 NO MAX step 0.0969021635 0.0040000000 NO ------------------------------------------------------------------------- ........................................................ Max(Bonds) 0.0211 Max(Angles) 3.48 Max(Dihed) 5.55 Max(Improp) 0.00 --------------------------------------------------------------------- The optimization has not yet converged - more geometry cycles are needed --------------------------------------------------------------------------- Redundant Internal Coordinates (Angstroem and degrees) Definition Value dE/dq Step New-Value ---------------------------------------------------------------------------- 1. B(C 1,N 0) 1.4196 0.008556 -0.0149 1.4046 2. B(N 2,C 1) 1.4135 0.010517 -0.0179 1.3956 3. B(C 3,N 0) 1.4260 0.005240 -0.0094 1.4166 4. B(C 4,C 3) 1.4437 0.001026 -0.0023 1.4414 5. B(C 5,C 4) 1.3955 0.000916 -0.0011 1.3943 6. B(C 5,N 2) 1.3863 0.006856 -0.0111 1.3751 7. B(N 6,C 4) 1.3845 0.001585 -0.0035 1.3811 8. B(C 7,N 6) 1.3766 0.005793 -0.0086 1.3680 9. B(N 8,C 7) 1.3406 0.004154 -0.0064 1.3342 10. B(N 8,C 5) 1.3630 0.005189 -0.0085 1.3545 11. B(H 9,N 0) 1.0212 -0.000808 0.0011 1.0223 12. B(O 10,C 1) 1.2209 -0.001219 0.0007 1.2216 13. B(O 11,C 3) 1.2279 -0.003317 0.0029 1.2308 14. B(C 12,N 6) 1.4226 -0.013401 0.0197 1.4423 15. B(H 13,C 12) 1.1006 -0.002902 0.0064 1.1070 16. B(H 14,C 7) 1.0955 -0.001234 0.0026 1.0981 17. B(H 15,C 12) 1.1221 0.007653 -0.0211 1.1011 18. B(H 16,C 12) 1.1164 0.002992 -0.0073 1.1091 19. B(H 17,N 2) 1.0191 -0.000464 0.0004 1.0196 20. A(C 1,N 0,C 3) 125.69 -0.015004 3.48 129.17 21. A(C 1,N 0,H 9) 116.79 0.008974 -2.09 114.70 22. A(C 3,N 0,H 9) 117.51 0.006054 -1.39 116.12 23. A(N 2,C 1,O 10) 121.27 -0.007873 1.58 122.85 24. A(N 0,C 1,O 10) 121.45 -0.005434 1.13 122.57 25. A(N 0,C 1,N 2) 117.23 0.013225 -2.61 114.62 26. A(C 1,N 2,H 17) 120.17 0.008710 -2.09 118.08 27. A(C 5,N 2,H 17) 121.54 0.002614 -0.62 120.93 28. A(C 1,N 2,C 5) 118.29 -0.011324 2.70 120.99 29. A(N 0,C 3,C 4) 111.49 0.007866 -1.57 109.93 30. A(C 4,C 3,O 11) 127.05 -0.003728 0.73 127.78 31. A(N 0,C 3,O 11) 121.46 -0.004137 0.84 122.30 32. A(C 3,C 4,N 6) 131.00 -0.001868 0.28 131.27 33. A(C 3,C 4,C 5) 123.59 0.000442 -0.06 123.52 34. A(C 5,C 4,N 6) 105.42 0.001425 -0.22 105.20 35. A(N 2,C 5,C 4) 121.60 0.003950 -0.66 120.94 36. A(C 4,C 5,N 8) 111.34 -0.002866 0.64 111.97 37. A(N 2,C 5,N 8) 127.03 -0.001110 0.08 127.12 38. A(C 7,N 6,C 12) 125.69 -0.007518 1.55 127.24 39. A(C 4,N 6,C 12) 128.13 0.004588 -0.91 127.22 40. A(C 4,N 6,C 7) 106.13 0.002953 -0.65 105.49 41. A(N 6,C 7,N 8) 112.58 -0.005994 1.24 113.82 42. A(N 8,C 7,H 14) 123.33 -0.001526 0.43 123.76 43. A(N 6,C 7,H 14) 124.10 0.007521 -1.67 122.42 44. A(C 5,N 8,C 7) 104.54 0.004483 -1.01 103.52 45. A(H 15,C 12,H 16) 102.41 -0.007836 2.74 105.16 46. A(H 13,C 12,H 16) 108.16 -0.004964 0.73 108.89 47. A(N 6,C 12,H 16) 113.55 0.003915 -1.10 112.45 48. A(H 13,C 12,H 15) 106.14 -0.007371 1.99 108.14 49. A(N 6,C 12,H 15) 111.24 0.001891 -0.27 110.97 50. A(N 6,C 12,H 13) 114.41 0.011476 -3.05 111.36 51. D(N 2,C 1,N 0,C 3) 16.61 0.003091 -3.99 12.62 52. D(N 2,C 1,N 0,H 9) -164.58 0.004599 -5.55 -170.13 53. D(O 10,C 1,N 0,H 9) 12.69 0.002476 -3.97 8.73 54. D(O 10,C 1,N 0,C 3) -166.12 0.000968 -2.40 -168.52 55. D(H 17,N 2,C 1,N 0) 163.84 -0.004540 5.08 168.92 56. D(C 5,N 2,C 1,N 0) -16.35 -0.004152 4.79 -11.56 57. D(C 5,N 2,C 1,O 10) 166.37 -0.002102 3.23 169.60 58. D(H 17,N 2,C 1,O 10) -13.44 -0.002490 3.52 -9.92 59. D(O 11,C 3,N 0,H 9) -6.87 -0.001614 2.76 -4.11 60. D(O 11,C 3,N 0,C 1) 171.94 -0.000068 1.19 173.13 61. D(C 4,C 3,N 0,C 1) -8.60 0.000026 1.26 -7.34 62. D(C 4,C 3,N 0,H 9) 172.60 -0.001520 2.83 175.43 63. D(N 6,C 4,C 3,N 0) -179.34 0.000412 -0.51 -179.84 64. D(C 5,C 4,C 3,O 11) -179.49 0.000783 -0.22 -179.71 65. D(C 5,C 4,C 3,N 0) 1.08 0.000679 -0.29 0.79 66. D(N 6,C 4,C 3,O 11) 0.09 0.000516 -0.43 -0.34 67. D(N 8,C 5,C 4,N 6) 0.09 -0.000249 0.14 0.23 68. D(N 2,C 5,C 4,N 6) 178.14 -0.001038 1.42 179.56 69. D(N 2,C 5,C 4,C 3) -2.19 -0.001258 1.25 -0.94 70. D(N 8,C 5,N 2,H 17) 7.54 0.000749 -1.77 5.77 71. D(N 8,C 5,N 2,C 1) -172.27 0.000344 -1.48 -173.75 72. D(N 8,C 5,C 4,C 3) 179.76 -0.000470 -0.03 179.74 73. D(C 4,C 5,N 2,H 17) -170.18 0.001681 -3.29 -173.48 74. D(C 4,C 5,N 2,C 1) 10.01 0.001276 -3.00 7.00 75. D(C 12,N 6,C 4,C 5) 177.65 0.000457 -0.39 177.26 76. D(C 12,N 6,C 4,C 3) -1.98 0.000688 -0.21 -2.19 77. D(C 7,N 6,C 4,C 5) -0.00 0.000052 -0.14 -0.14 78. D(C 7,N 6,C 4,C 3) -179.64 0.000283 0.04 -179.59 79. D(H 14,C 7,N 6,C 4) 179.99 0.000150 0.01 180.00 80. D(N 8,C 7,N 6,C 12) -177.82 -0.000583 0.40 -177.42 81. D(N 8,C 7,N 6,C 4) -0.09 0.000166 0.10 0.01 82. D(H 14,C 7,N 6,C 12) 2.25 -0.000598 0.31 2.57 83. D(C 5,N 8,C 7,H 14) -179.93 -0.000285 0.07 -179.86 84. D(C 5,N 8,C 7,N 6) 0.14 -0.000308 -0.01 0.13 85. D(C 7,N 8,C 5,C 4) -0.14 0.000334 -0.08 -0.22 86. D(C 7,N 8,C 5,N 2) -178.06 0.001056 -1.42 -179.48 87. D(H 16,C 12,N 6,C 4) -70.79 0.004620 -2.02 -72.82 88. D(H 15,C 12,N 6,C 7) -138.67 -0.000753 0.23 -138.44 89. D(H 15,C 12,N 6,C 4) 44.11 -0.001535 0.57 44.68 90. D(H 13,C 12,N 6,C 7) -18.40 -0.000783 0.43 -17.97 91. D(H 13,C 12,N 6,C 4) 164.38 -0.001565 0.77 165.15 ---------------------------------------------------------------------------- Geometry step timings: Preparation and reading OPT file: 0.000 s ( 0.716 %) Internal coordinates : 0.000 s ( 1.039 %) B/P matrices and projection : 0.001 s (23.043 %) Hessian update/contruction : 0.000 s ( 8.312 %) Making the step : 0.002 s (38.628 %) Converting the step to Cartesian: 0.000 s ( 2.748 %) Storing new data : 0.000 s ( 1.316 %) Checking convergence : 0.000 s ( 1.385 %) Final printing : 0.001 s (22.789 %) Total time : 0.004 s Time for energy+gradient : 32.196 s Time for complete geometry iter : 32.231 s ************************************************************* * GEOMETRY OPTIMIZATION CYCLE 3 * ************************************************************* --------------------------------- CARTESIAN COORDINATES (ANGSTROEM) --------------------------------- N 1.493488 0.638392 -0.221689 C 1.690573 -0.752152 -0.254320 N 0.514880 -1.502253 -0.304409 C 0.301078 1.367723 0.009481 C -0.822966 0.466931 0.061409 C -0.708204 -0.915046 -0.081230 N -2.169771 0.699977 0.258865 C -2.763146 -0.532131 0.219524 N -1.908295 -1.535757 0.013835 H 2.343059 1.193138 -0.346618 O 2.801840 -1.259476 -0.262650 O 0.292278 2.592441 0.131273 C -2.807558 1.968095 0.514398 H -3.903144 1.902804 0.369638 H -3.845110 -0.668814 0.347695 H -2.418949 2.747288 -0.159520 H -2.605284 2.343227 1.538364 H 0.589211 -2.499136 -0.505059 ---------------------------- CARTESIAN COORDINATES (A.U.) ---------------------------- NO LB ZA FRAG MASS X Y Z 0 N 7.0000 0 14.007 2.822284 1.206387 -0.418931 1 C 6.0000 0 12.011 3.194719 -1.421361 -0.480595 2 N 7.0000 0 14.007 0.972982 -2.838846 -0.575249 3 C 6.0000 0 12.011 0.568954 2.584622 0.017916 4 C 6.0000 0 12.011 -1.555181 0.882373 0.116046 5 C 6.0000 0 12.011 -1.338312 -1.729186 -0.153502 6 N 7.0000 0 14.007 -4.100273 1.322765 0.489185 7 C 6.0000 0 12.011 -5.221589 -1.005582 0.414840 8 N 7.0000 0 14.007 -3.606155 -2.902160 0.026145 9 H 1.0000 0 1.008 4.427740 2.254703 -0.655013 10 O 8.0000 0 15.999 5.294710 -2.380065 -0.496337 11 O 8.0000 0 15.999 0.552325 4.899003 0.248070 12 C 6.0000 0 12.011 -5.305516 3.719160 0.972071 13 H 1.0000 0 1.008 -7.375872 3.595778 0.698515 14 H 1.0000 0 1.008 -7.266205 -1.263876 0.657049 15 H 1.0000 0 1.008 -4.571151 5.191621 -0.301450 16 H 1.0000 0 1.008 -4.923273 4.428058 2.907087 17 H 1.0000 0 1.008 1.113447 -4.722683 -0.954423 -------------------------------- INTERNAL COORDINATES (ANGSTROEM) -------------------------------- N 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 1.404820178196 0.00000000 0.00000000 N 2 1 0 1.395497373467 114.49994497 0.00000000 C 1 2 3 1.416759154131 129.15515330 12.69789292 C 4 1 2 1.441387023936 109.90783851 352.80616575 C 3 2 1 1.374974751844 120.93335627 348.35201266 N 5 4 1 1.381007584947 131.31602081 180.10414594 C 7 5 4 1.368112847585 105.47925609 180.48072224 N 8 7 5 1.334294572926 113.82617624 0.02938740 H 1 2 3 1.022310882348 114.68941458 190.00395392 O 2 1 3 1.221623124161 122.60495534 178.73339395 O 4 1 2 1.230789749869 122.30403911 173.20500219 C 7 5 4 1.442287213449 127.22581404 357.89662627 H 13 7 5 1.107034516877 111.26047622 165.10626485 H 8 7 5 1.098069735825 122.41864349 179.98775837 H 13 7 5 1.101056209561 110.95932947 44.68260486 H 13 7 5 1.109119303140 112.35252397 287.28792453 H 3 2 1 1.019589518549 118.11148640 168.75045789 --------------------------- INTERNAL COORDINATES (A.U.) --------------------------- N 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 2.654725404197 0.00000000 0.00000000 N 2 1 0 2.637107856460 114.49994497 0.00000000 C 1 2 3 2.677286799034 129.15515330 12.69789292 C 4 1 2 2.723826728227 109.90783851 352.80616575 C 3 2 1 2.598325722042 120.93335627 348.35201266 N 5 4 1 2.609726124417 131.31602081 180.10414594 C 7 5 4 2.585358602235 105.47925609 180.48072224 N 8 7 5 2.521451324808 113.82617624 0.02938740 H 1 2 3 1.931887591365 114.68941458 190.00395392 O 2 1 3 2.308533143530 122.60495534 178.73339395 O 4 1 2 2.325855555689 122.30403911 173.20500219 C 7 5 4 2.725527839875 127.22581404 357.89662627 H 13 7 5 2.091992057696 111.26047622 165.10626485 H 8 7 5 2.075051076657 122.41864349 179.98775837 H 13 7 5 2.080694694124 110.95932947 44.68260486 H 13 7 5 2.095931732780 112.35252397 287.28792453 H 3 2 1 1.926744959074 118.11148640 168.75045789 ------------------------------------------------------------------------------ ___ / \ - 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 ... 18 Number of basis functions ... 198 Number of shells ... 90 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 ... 654 # of shells in Aux-J ... 210 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 = 90 => 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 ... 4095 Shell pairs after pre-screening ... 3639 Total number of primitive shell pairs ... 15399 Primitive shell pairs kept ... 9576 la=0 lb=0: 1033 shell pairs la=1 lb=0: 1299 shell pairs la=1 lb=1: 427 shell pairs la=2 lb=0: 487 shell pairs la=2 lb=1: 323 shell pairs la=2 lb=2: 70 shell pairs Checking whether 4 symmetric matrices of dimension 198 fit in memory :Max Core in MB = 4096.00 MB in use = 8.38 MB left = 4087.62 MB needed = 0.60 Data fit in memory = YES Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.0 sec) Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 695.699697738591 Eh Diagonalization of the overlap matrix: Smallest eigenvalue ... 7.244e-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 ... 91536 Total number of batches ... 1440 Average number of points per batch ... 63 Average number of grid points per atom ... 5085 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: 38.5 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: 14.0 MB ----------------------------------------D-I-I-S-------------------------------------------- Iteration Energy (Eh) Delta-E RMSDP MaxDP DIISErr Damp Time(sec) ------------------------------------------------------------------------------------------- *** Starting incremental Fock matrix formation *** 1 -600.6594398302759146 0.00e+00 2.84e-04 5.49e-03 2.41e-02 0.700 1.8 2 -600.6605058298853237 -1.07e-03 2.50e-04 4.94e-03 1.87e-02 0.700 1.4 ***Turning on AO-DIIS*** 3 -600.6613076949297465 -8.02e-04 1.88e-04 3.81e-03 1.36e-02 0.700 1.4 4 -600.6618681708330314 -5.60e-04 4.52e-04 9.32e-03 9.64e-03 0.000 1.5 *** Initializing SOSCF *** ---------------------------------------S-O-S-C-F-------------------------------------- Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec) -------------------------------------------------------------------------------------- 5 -600.6631815556688707 -1.31e-03 2.41e-05 6.91e-04 3.21e-04 1.4 *** Restarting incremental Fock matrix formation *** 6 -600.6631824002467965 -8.45e-07 3.09e-05 1.08e-03 1.65e-04 2.0 7 -600.6631795399048315 2.86e-06 2.14e-05 8.12e-04 4.72e-04 1.5 8 -600.6631831688462171 -3.63e-06 1.26e-05 3.48e-04 5.57e-05 1.4 9 -600.6631828457454958 3.23e-07 8.38e-06 1.96e-04 1.21e-04 1.3 10 -600.6631832792033947 -4.33e-07 3.88e-06 1.12e-04 1.96e-05 1.2 11 -600.6631832491500518 3.01e-08 2.53e-06 7.66e-05 3.08e-05 1.4 12 -600.6631832917171323 -4.26e-08 1.04e-06 2.70e-05 4.22e-06 1.1 13 -600.6631832904251951 1.29e-09 8.10e-07 2.43e-05 9.72e-06 1.1 **** Energy Check signals convergence **** ***************************************************** * SUCCESS * * SCF CONVERGED AFTER 13 CYCLES * ***************************************************** **** ENERGY FILE WAS UPDATED (orca.en.tmp) **** ---------------- TOTAL SCF ENERGY ---------------- Total Energy : -600.66318329298178 Eh -16344.87617 eV Components: Nuclear Repulsion : 695.69969773859134 Eh 18930.95121 eV Electronic Energy : -1296.36288103157312 Eh -35275.82738 eV One Electron Energy: -2197.51206773275999 Eh -59797.34340 eV Two Electron Energy: 901.14918670118675 Eh 24521.51602 eV Virial components: Potential Energy : -1195.88944864630912 Eh -32541.80629 eV Kinetic Energy : 595.22626535332734 Eh 16196.93012 eV Virial Ratio : 2.00913420367367 DFT components: N(Alpha) : 43.000022565624 electrons N(Beta) : 43.000022565624 electrons N(Total) : 86.000045131249 electrons E(X) : -75.966827308809 Eh E(C) : -2.946380680337 Eh E(XC) : -78.913207989146 Eh --------------- SCF CONVERGENCE --------------- Last Energy change ... -1.2919e-09 Tolerance : 1.0000e-08 Last MAX-Density change ... 2.4343e-05 Tolerance : 1.0000e-07 Last RMS-Density change ... 8.0950e-07 Tolerance : 5.0000e-09 Last DIIS Error ... 3.2065e-04 Tolerance : 5.0000e-07 Last Orbital Gradient ... 9.7249e-06 Tolerance : 1.0000e-05 Last Orbital Rotation ... 1.3677e-05 Tolerance : 1.0000e-05 Total SCF time: 0 days 0 hours 0 min 19 sec Finished LeanSCF after 19.7 sec Maximum memory used throughout the entire LEANSCF-calculation: 21.4 MB ------------------------------------------------------------------------------- DFT DISPERSION CORRECTION DFTD4 V3.4.0 ------------------------------------------------------------------------------- ------------------------- ---------------- Dispersion correction -0.021606034 ------------------------- ---------------- ------------------------- -------------------- FINAL SINGLE POINT ENERGY -600.684789326600 ------------------------- -------------------- ------------------------------------------------------------------------------ ORCA SCF GRADIENT CALCULATION ------------------------------------------------------------------------------ Nuc. rep. gradient (SHARK) ... done ( 0.0 sec) HCore & Overlap gradient (SHARK) ... done ( 0.3 sec) Split-RIJ-J gradient (SHARK) ... done ( 1.7 sec) XC gradient ... done ( 7.6 sec) Dispersion correction ... done ( 0.0 sec) ------------------- DISPERSION GRADIENT ------------------- 1 N : 0.000310014 0.000113346 -0.000034090 2 C : 0.000378218 -0.000164702 -0.000043016 3 N : 0.000214676 -0.000296289 -0.000058168 4 C : 0.000261458 0.000350979 -0.000010525 5 C : -0.000274339 -0.000096317 0.000016599 6 C : -0.000565447 -0.000110627 0.000053185 7 N : -0.000318719 -0.000024685 0.000033327 8 C : 0.000200474 -0.000143179 -0.000043332 9 N : -0.000288834 -0.000372022 -0.000005055 10 H : 0.000159132 0.000087182 -0.000020671 11 O : 0.000349506 -0.000164979 -0.000020913 12 O : 0.000235589 0.000465688 0.000004596 13 C : -0.000387249 0.000353993 0.000094679 14 H : -0.000077858 0.000073661 0.000011868 15 H : -0.000083378 -0.000060022 0.000004206 16 H : -0.000080569 0.000099628 -0.000003096 17 H : -0.000086304 0.000088127 0.000061261 18 H : 0.000053629 -0.000199780 -0.000040856 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 ... 0.0015034061 RMS gradient ... 0.0002045877 MAX gradient ... 0.0005654466 ------------------ CARTESIAN GRADIENT ------------------ 1 N : 0.005421428 0.000431887 -0.000906078 2 C : -0.006337450 0.003853330 0.002942975 3 N : 0.001709283 -0.003634048 -0.001788412 4 C : -0.001250262 -0.004830445 0.001356320 5 C : -0.003507559 -0.002644902 -0.002217507 6 C : -0.001324604 0.001483022 0.004007670 7 N : 0.006677460 0.006266223 -0.000729794 8 C : 0.002904954 0.001829140 -0.000355855 9 N : 0.001205236 0.000932754 0.001008214 10 H : -0.001661554 -0.000293668 -0.004174018 11 O : -0.000541847 -0.000378422 0.003855500 12 O : -0.000754809 0.001444748 0.001447968 13 C : 0.002950629 -0.011513001 -0.002684751 14 H : -0.001148057 0.004192710 -0.000243074 15 H : 0.000413079 -0.002257106 -0.000130769 16 H : -0.002845539 -0.000107719 0.004283811 17 H : -0.000335378 0.003436605 -0.001656280 18 H : -0.001575009 0.001788893 -0.004015919 Difference to translation invariance: : -0.0000000000 0.0000000000 -0.0000000000 Difference to rotation invariance: : -0.0000230983 -0.0000340807 -0.0000401701 Norm of the Cartesian gradient ... 0.0236635303 RMS gradient ... 0.0032201986 MAX gradient ... 0.0115130010 ------- TIMINGS ------- Total SCF gradient time .... 9.699 sec Densities .... 0.001 sec ( 0.0%) One electron gradient .... 0.266 sec ( 2.7%) RI-J Coulomb gradient .... 1.734 sec ( 17.9%) XC gradient .... 7.624 sec ( 78.6%) Maximum memory used throughout the entire SCFGRAD-calculation: 33.8 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 .... 18 Number of internal coordinates .... 91 Current Energy .... -600.684789327 Eh Current gradient norm .... 0.023663530 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 .... 0.933432912 Lowest eigenvalues of augmented Hessian: -0.003868880 0.016771419 0.016853983 0.017157649 0.017758353 Length of the computed step .... 0.384336139 The final length of the internal step .... 0.384336139 Converting the step to Cartesian space: Initial RMS(Int)= 0.0402893746 Transforming coordinates: Iter 0: RMS(Cart)= 0.0494373509 RMS(Int)= 1.6079609755 Iter 5: RMS(Cart)= 0.0000000550 RMS(Int)= 0.0000000443 done Storing new coordinates .... done The predicted energy change is .... -0.002220184 Previously predicted energy change .... -0.006365764 Actually observed energy change .... -0.006716452 Ratio of predicted to observed change .... 1.055089601 New trust radius .... 0.675000000 .--------------------. ----------------------|Geometry convergence|------------------------- Item value Tolerance Converged --------------------------------------------------------------------- Energy change -0.0067164517 0.0000050000 NO RMS gradient 0.0019060840 0.0001000000 NO MAX gradient 0.0049849802 0.0003000000 NO RMS step 0.0402893746 0.0020000000 NO MAX step 0.1390847680 0.0040000000 NO ------------------------------------------------------------------------- ........................................................ Max(Bonds) 0.0087 Max(Angles) 1.96 Max(Dihed) 7.97 Max(Improp) 0.00 --------------------------------------------------------------------- The optimization has not yet converged - more geometry cycles are needed --------------------------------------------------------------------------- Redundant Internal Coordinates (Angstroem and degrees) Definition Value dE/dq Step New-Value ---------------------------------------------------------------------------- 1. B(C 1,N 0) 1.4048 -0.002141 0.0003 1.4051 2. B(N 2,C 1) 1.3955 -0.001618 -0.0010 1.3945 3. B(C 3,N 0) 1.4168 -0.000475 -0.0017 1.4150 4. B(C 4,C 3) 1.4414 -0.002526 0.0019 1.4433 5. B(C 5,C 4) 1.3941 -0.002249 0.0019 1.3959 6. B(C 5,N 2) 1.3750 -0.002428 0.0001 1.3750 7. B(N 6,C 4) 1.3810 -0.004895 0.0041 1.3851 8. B(C 7,N 6) 1.3681 0.000028 -0.0022 1.3659 9. B(N 8,C 7) 1.3343 -0.002538 0.0006 1.3349 10. B(N 8,C 5) 1.3545 -0.004242 0.0023 1.3568 11. B(H 9,N 0) 1.0223 -0.001030 0.0012 1.0235 12. B(O 10,C 1) 1.2216 -0.000362 0.0001 1.2217 13. B(O 11,C 3) 1.2308 0.001586 -0.0003 1.2305 14. B(C 12,N 6) 1.4423 -0.002954 0.0087 1.4510 15. B(H 13,C 12) 1.1070 0.000921 0.0008 1.1078 16. B(H 14,C 7) 1.0981 -0.000141 0.0006 1.0987 17. B(H 15,C 12) 1.1011 -0.003703 0.0037 1.1048 18. B(H 16,C 12) 1.1091 -0.000428 -0.0009 1.1082 19. B(H 17,N 2) 1.0196 -0.001074 0.0010 1.0206 20. A(C 1,N 0,C 3) 129.16 -0.003241 1.65 130.81 21. A(C 1,N 0,H 9) 114.69 0.001862 -0.95 113.74 22. A(C 3,N 0,H 9) 116.11 0.001399 -0.72 115.39 23. A(N 2,C 1,O 10) 122.88 -0.002082 0.51 123.39 24. A(N 0,C 1,O 10) 122.60 -0.001087 0.27 122.88 25. A(N 0,C 1,N 2) 114.50 0.003157 -0.74 113.76 26. A(C 1,N 2,H 17) 118.11 0.002188 -1.06 117.05 27. A(C 5,N 2,H 17) 120.95 -0.000007 -0.30 120.66 28. A(C 1,N 2,C 5) 120.93 -0.002180 1.35 122.29 29. A(N 0,C 3,C 4) 109.91 0.000735 -0.39 109.52 30. A(C 4,C 3,O 11) 127.79 -0.001423 0.35 128.13 31. A(N 0,C 3,O 11) 122.30 0.000688 0.05 122.35 32. A(C 3,C 4,N 6) 131.32 -0.001626 0.26 131.57 33. A(C 3,C 4,C 5) 123.48 0.000574 -0.05 123.43 34. A(C 5,C 4,N 6) 105.20 0.001052 -0.20 105.00 35. A(N 2,C 5,C 4) 120.88 0.000525 -0.08 120.80 36. A(C 4,C 5,N 8) 111.97 0.000940 0.03 112.01 37. A(N 2,C 5,N 8) 127.15 -0.001471 0.09 127.24 38. A(C 7,N 6,C 12) 127.24 -0.001582 0.66 127.90 39. A(C 4,N 6,C 12) 127.23 0.003481 -0.78 126.45 40. A(C 4,N 6,C 7) 105.48 -0.001888 0.11 105.59 41. A(N 6,C 7,N 8) 113.83 0.001315 0.10 113.93 42. A(N 8,C 7,H 14) 123.76 -0.003034 0.64 124.40 43. A(N 6,C 7,H 14) 122.42 0.001719 -0.75 121.67 44. A(C 5,N 8,C 7) 103.52 -0.001418 -0.04 103.48 45. A(H 15,C 12,H 16) 105.15 -0.004820 1.96 107.11 46. A(H 13,C 12,H 16) 108.73 -0.002553 0.46 109.20 47. A(N 6,C 12,H 16) 112.35 0.003006 -0.94 111.41 48. A(H 13,C 12,H 15) 108.12 -0.004040 1.38 109.50 49. A(N 6,C 12,H 15) 110.96 0.002545 -0.52 110.43 50. A(N 6,C 12,H 13) 111.26 0.004985 -1.82 109.44 51. D(N 2,C 1,N 0,C 3) 12.70 0.002142 -6.08 6.61 52. D(N 2,C 1,N 0,H 9) -170.00 0.002757 -7.97 -177.97 53. D(O 10,C 1,N 0,H 9) 8.74 0.002117 -6.98 1.75 54. D(O 10,C 1,N 0,C 3) -168.57 0.001503 -5.10 -173.67 55. D(H 17,N 2,C 1,N 0) 168.75 -0.002660 7.32 176.07 56. D(C 5,N 2,C 1,N 0) -11.65 -0.002520 6.55 -5.10 57. D(C 5,N 2,C 1,O 10) 169.62 -0.001893 5.57 175.19 58. D(H 17,N 2,C 1,O 10) -9.98 -0.002033 6.34 -3.63 59. D(O 11,C 3,N 0,H 9) -4.07 -0.001346 4.38 0.31 60. D(O 11,C 3,N 0,C 1) 173.21 -0.000716 2.49 175.69 61. D(C 4,C 3,N 0,C 1) -7.19 -0.000744 2.66 -4.54 62. D(C 4,C 3,N 0,H 9) 175.53 -0.001374 4.55 180.09 63. D(N 6,C 4,C 3,N 0) -179.90 0.000143 -0.45 -180.35 64. D(C 5,C 4,C 3,O 11) -179.61 0.000142 -0.10 -179.72 65. D(C 5,C 4,C 3,N 0) 0.81 0.000160 -0.28 0.53 66. D(N 6,C 4,C 3,O 11) -0.32 0.000124 -0.27 -0.60 67. D(N 8,C 5,C 4,N 6) 0.20 0.000015 0.01 0.21 68. D(N 2,C 5,C 4,N 6) 179.56 -0.000474 1.23 180.79 69. D(N 2,C 5,C 4,C 3) -0.99 -0.000504 1.10 0.11 70. D(N 8,C 5,N 2,H 17) 5.67 0.001077 -3.44 2.23 71. D(N 8,C 5,N 2,C 1) -173.92 0.000924 -2.66 -176.58 72. D(N 8,C 5,C 4,C 3) 179.65 -0.000015 -0.12 179.53 73. D(C 4,C 5,N 2,H 17) -173.59 0.001626 -4.87 -178.46 74. D(C 4,C 5,N 2,C 1) 6.82 0.001473 -4.09 2.73 75. D(C 12,N 6,C 4,C 5) 177.29 0.000123 -0.13 177.15 76. D(C 12,N 6,C 4,C 3) -2.10 0.000137 0.02 -2.09 77. D(C 7,N 6,C 4,C 5) -0.13 -0.000040 -0.07 -0.20 78. D(C 7,N 6,C 4,C 3) -179.52 -0.000026 0.08 -179.44 79. D(H 14,C 7,N 6,C 4) 179.99 0.000035 0.16 180.14 80. D(N 8,C 7,N 6,C 12) -177.39 -0.000274 0.22 -177.17 81. D(N 8,C 7,N 6,C 4) 0.03 0.000062 0.11 0.14 82. D(H 14,C 7,N 6,C 12) 2.57 -0.000301 0.26 2.83 83. D(C 5,N 8,C 7,H 14) -179.87 -0.000030 -0.15 -180.02 84. D(C 5,N 8,C 7,N 6) 0.09 -0.000055 -0.10 -0.01 85. D(C 7,N 8,C 5,C 4) -0.18 0.000027 0.05 -0.12 86. D(C 7,N 8,C 5,N 2) -179.49 0.000536 -1.25 -180.74 87. D(H 16,C 12,N 6,C 4) -72.71 0.001858 -1.18 -73.89 88. D(H 15,C 12,N 6,C 7) -138.45 -0.000353 0.26 -138.19 89. D(H 15,C 12,N 6,C 4) 44.68 -0.000588 0.36 45.04 90. D(H 13,C 12,N 6,C 7) -18.02 -0.000395 0.37 -17.65 91. D(H 13,C 12,N 6,C 4) 165.11 -0.000630 0.47 165.58 ---------------------------------------------------------------------------- Geometry step timings: Preparation and reading OPT file: 0.000 s ( 0.063 %) Internal coordinates : 0.000 s ( 0.051 %) B/P matrices and projection : 0.003 s ( 4.637 %) Hessian update/contruction : 0.058 s (92.530 %) Making the step : 0.001 s ( 1.403 %) Converting the step to Cartesian: 0.000 s ( 0.201 %) Storing new data : 0.000 s ( 0.084 %) Checking convergence : 0.000 s ( 0.101 %) Final printing : 0.001 s ( 0.929 %) Total time : 0.063 s Time for energy+gradient : 31.008 s Time for complete geometry iter : 31.135 s ************************************************************* * GEOMETRY OPTIMIZATION CYCLE 4 * ************************************************************* --------------------------------- CARTESIAN COORDINATES (ANGSTROEM) --------------------------------- N 1.485611 0.632351 -0.213108 C 1.696893 -0.753911 -0.297871 N 0.517645 -1.497068 -0.282067 C 0.299895 1.372339 0.008360 C -0.827231 0.471446 0.056513 C -0.711174 -0.912556 -0.085433 N -2.179148 0.699290 0.253518 C -2.768610 -0.532372 0.212969 N -1.912280 -1.536212 0.010093 H 2.346010 1.184700 -0.260219 O 2.808321 -1.253618 -0.385433 O 0.300216 2.596912 0.129161 C -2.808858 1.980815 0.511581 H -3.903214 1.888211 0.366563 H -3.852808 -0.657417 0.339517 H -2.410528 2.750807 -0.173280 H -2.608286 2.328145 1.544648 H 0.601525 -2.506611 -0.406523 ---------------------------- CARTESIAN COORDINATES (A.U.) ---------------------------- NO LB ZA FRAG MASS X Y Z 0 N 7.0000 0 14.007 2.807398 1.194970 -0.402717 1 C 6.0000 0 12.011 3.206664 -1.424685 -0.562895 2 N 7.0000 0 14.007 0.978207 -2.829049 -0.533030 3 C 6.0000 0 12.011 0.566720 2.593346 0.015798 4 C 6.0000 0 12.011 -1.563241 0.890905 0.106794 5 C 6.0000 0 12.011 -1.343924 -1.724481 -0.161445 6 N 7.0000 0 14.007 -4.117993 1.321466 0.479080 7 C 6.0000 0 12.011 -5.231915 -1.006037 0.402452 8 N 7.0000 0 14.007 -3.613685 -2.903021 0.019072 9 H 1.0000 0 1.008 4.433316 2.238759 -0.491743 10 O 8.0000 0 15.999 5.306958 -2.368995 -0.728362 11 O 8.0000 0 15.999 0.567326 4.907453 0.244079 12 C 6.0000 0 12.011 -5.307971 3.743199 0.966748 13 H 1.0000 0 1.008 -7.376006 3.568202 0.692703 14 H 1.0000 0 1.008 -7.280753 -1.242339 0.641595 15 H 1.0000 0 1.008 -4.555237 5.198272 -0.327452 16 H 1.0000 0 1.008 -4.928945 4.399556 2.918962 17 H 1.0000 0 1.008 1.136717 -4.736809 -0.768218 -------------------------------- INTERNAL COORDINATES (ANGSTROEM) -------------------------------- N 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 1.404829681268 0.00000000 0.00000000 N 2 1 0 1.393973054678 113.46327936 0.00000000 C 1 2 3 1.415115919878 130.65216054 6.68926087 C 4 1 2 1.443724995490 109.45495816 355.66108150 C 3 2 1 1.374886953592 122.07709150 354.74918959 N 5 4 1 1.385064148848 131.61472419 179.62704980 C 7 5 4 1.366053086834 105.58344431 180.65316146 N 8 7 5 1.334974121607 113.93470155 0.16538289 H 1 2 3 1.023520937028 113.78579335 182.20486717 O 2 1 3 1.221739137760 123.00752490 179.55647340 O 4 1 2 1.230516752799 122.38033218 175.82972953 C 7 5 4 1.451012667928 126.45388131 358.00408856 H 13 7 5 1.107800981175 109.36605198 165.55041067 H 8 7 5 1.098697795475 121.66887386 180.13342022 H 13 7 5 1.104802878104 110.41543418 45.03498731 H 13 7 5 1.108193849519 111.34958681 286.18555760 H 3 2 1 1.020638081216 117.15631337 175.84019105 --------------------------- INTERNAL COORDINATES (A.U.) --------------------------- N 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 2.654743362400 0.00000000 0.00000000 N 2 1 0 2.634227311407 113.46327936 0.00000000 C 1 2 3 2.674181536321 130.65216054 6.68926087 C 4 1 2 2.728244854174 109.45495816 355.66108150 C 3 2 1 2.598159807390 122.07709150 354.74918959 N 5 4 1 2.617391919235 131.61472419 179.62704980 C 7 5 4 2.581466218514 105.58344431 180.65316146 N 8 7 5 2.522735485710 113.93470155 0.16538289 H 1 2 3 1.934174263317 113.78579335 182.20486717 O 2 1 3 2.308752377459 123.00752490 179.55647340 O 4 1 2 2.325339665991 122.38033218 175.82972953 C 7 5 4 2.742016559235 126.45388131 358.00408856 H 13 7 5 2.093440465309 109.36605198 165.55041067 H 8 7 5 2.076237937390 121.66887386 180.13342022 H 13 7 5 2.087774871585 110.41543418 45.03498731 H 13 7 5 2.094182878886 111.34958681 286.18555760 H 3 2 1 1.928726455349 117.15631337 175.84019105 ------------------------------------------------------------------------------ ___ / \ - 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 ... 18 Number of basis functions ... 198 Number of shells ... 90 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 ... 654 # of shells in Aux-J ... 210 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 = 90 => 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 ... 4095 Shell pairs after pre-screening ... 3637 Total number of primitive shell pairs ... 15399 Primitive shell pairs kept ... 9572 la=0 lb=0: 1031 shell pairs la=1 lb=0: 1299 shell pairs la=1 lb=1: 427 shell pairs la=2 lb=0: 487 shell pairs la=2 lb=1: 323 shell pairs la=2 lb=2: 70 shell pairs Checking whether 4 symmetric matrices of dimension 198 fit in memory :Max Core in MB = 4096.00 MB in use = 8.37 MB left = 4087.63 MB needed = 0.60 Data fit in memory = YES Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.0 sec) Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 694.961524525915 Eh Diagonalization of the overlap matrix: Smallest eigenvalue ... 7.327e-04 Time for diagonalization ... 0.004 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 ... 0.006 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 ... 91519 Total number of batches ... 1442 Average number of points per batch ... 63 Average number of grid points per atom ... 5084 Grids setup in 1.0 sec Initializing property integral containers ... done ( 0.0 sec) SHARK setup successfully completed in 1.1 seconds Maximum memory used throughout the entire STARTUP-calculation: 38.5 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: 14.0 MB ----------------------------------------D-I-I-S-------------------------------------------- Iteration Energy (Eh) Delta-E RMSDP MaxDP DIISErr Damp Time(sec) ------------------------------------------------------------------------------------------- *** Starting incremental Fock matrix formation *** 1 -600.6596323101779262 0.00e+00 2.83e-04 9.24e-03 4.12e-02 0.700 1.6 2 -600.6613236321921931 -1.69e-03 2.57e-04 8.72e-03 3.18e-02 0.700 1.1 ***Turning on AO-DIIS*** 3 -600.6626171578824369 -1.29e-03 1.96e-04 6.76e-03 2.31e-02 0.700 1.3 4 -600.6635293437383325 -9.12e-04 4.77e-04 1.64e-02 1.64e-02 0.000 1.3 *** Initializing SOSCF *** ---------------------------------------S-O-S-C-F-------------------------------------- Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec) -------------------------------------------------------------------------------------- 5 -600.6656606876487103 -2.13e-03 3.49e-05 8.07e-04 5.33e-04 1.5 *** Restarting incremental Fock matrix formation *** 6 -600.6656601784665099 5.09e-07 8.78e-05 2.39e-03 2.59e-04 1.7 7 -600.6656356355748585 2.45e-05 6.94e-05 1.92e-03 9.23e-04 1.3 8 -600.6656630602893756 -2.74e-05 1.18e-05 3.01e-04 6.23e-05 1.4 9 -600.6656626260036091 4.34e-07 8.63e-06 2.46e-04 1.82e-04 1.2 10 -600.6656631272838922 -5.01e-07 4.34e-06 1.50e-04 2.14e-05 1.1 11 -600.6656630844121310 4.29e-08 2.86e-06 1.03e-04 4.11e-05 1.1 12 -600.6656631428244282 -5.84e-08 7.51e-07 3.60e-05 2.96e-06 1.0 13 -600.6656631393321959 3.49e-09 5.04e-07 2.55e-05 7.12e-06 0.9 **** Energy Check signals convergence **** ***************************************************** * SUCCESS * * SCF CONVERGED AFTER 13 CYCLES * ***************************************************** **** ENERGY FILE WAS UPDATED (orca.en.tmp) **** ---------------- TOTAL SCF ENERGY ---------------- Total Energy : -600.66566314317936 Eh -16344.94366 eV Components: Nuclear Repulsion : 694.96152452591457 Eh 18910.86449 eV Electronic Energy : -1295.62718766909393 Eh -35255.80815 eV One Electron Energy: -2196.03149844153631 Eh -59757.05506 eV Two Electron Energy: 900.40431077244250 Eh 24501.24692 eV Virial components: Potential Energy : -1195.85524319450451 Eh -32540.87551 eV Kinetic Energy : 595.18958005132515 Eh 16195.93186 eV Virial Ratio : 2.00920056949146 DFT components: N(Alpha) : 43.000023630063 electrons N(Beta) : 43.000023630063 electrons N(Total) : 86.000047260125 electrons E(X) : -75.957984927305 Eh E(C) : -2.945749536791 Eh E(XC) : -78.903734464095 Eh --------------- SCF CONVERGENCE --------------- Last Energy change ... -3.4922e-09 Tolerance : 1.0000e-08 Last MAX-Density change ... 2.5457e-05 Tolerance : 1.0000e-07 Last RMS-Density change ... 5.0391e-07 Tolerance : 5.0000e-09 Last DIIS Error ... 5.3306e-04 Tolerance : 5.0000e-07 Last Orbital Gradient ... 7.1174e-06 Tolerance : 1.0000e-05 Last Orbital Rotation ... 1.3471e-05 Tolerance : 1.0000e-05 Total SCF time: 0 days 0 hours 0 min 17 sec Finished LeanSCF after 17.7 sec Maximum memory used throughout the entire LEANSCF-calculation: 21.4 MB ------------------------------------------------------------------------------- DFT DISPERSION CORRECTION DFTD4 V3.4.0 ------------------------------------------------------------------------------- ------------------------- ---------------- Dispersion correction -0.021579023 ------------------------- ---------------- ------------------------- -------------------- FINAL SINGLE POINT ENERGY -600.687242165919 ------------------------- -------------------- ------------------------------------------------------------------------------ ORCA SCF GRADIENT CALCULATION ------------------------------------------------------------------------------ Nuc. rep. gradient (SHARK) ... done ( 0.0 sec) HCore & Overlap gradient (SHARK) ... done ( 0.3 sec) Split-RIJ-J gradient (SHARK) ... done ( 1.7 sec) XC gradient ... done ( 7.5 sec) Dispersion correction ... done ( 0.0 sec) ------------------- DISPERSION GRADIENT ------------------- 1 N : 0.000306832 0.000110153 -0.000036694 2 C : 0.000382675 -0.000164886 -0.000050429 3 N : 0.000215697 -0.000292619 -0.000057511 4 C : 0.000262215 0.000352455 -0.000007915 5 C : -0.000253510 -0.000084155 0.000015453 6 C : -0.000529010 -0.000126188 0.000047778 7 N : -0.000326084 -0.000018190 0.000033652 8 C : 0.000147373 -0.000146768 -0.000037927 9 N : -0.000289613 -0.000374707 -0.000005042 10 H : 0.000159180 0.000085684 -0.000010503 11 O : 0.000346193 -0.000162497 -0.000037163 12 O : 0.000237526 0.000464577 0.000005690 13 C : -0.000386276 0.000355190 0.000094122 14 H : -0.000076894 0.000074065 0.000011948 15 H : -0.000084699 -0.000059984 0.000003932 16 H : -0.000080903 0.000099126 -0.000002158 17 H : -0.000086274 0.000088598 0.000060972 18 H : 0.000055569 -0.000199856 -0.000028204 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 ... 0.0014823024 RMS gradient ... 0.0002017158 MAX gradient ... 0.0005290099 ------------------ CARTESIAN GRADIENT ------------------ 1 N : -0.002755631 -0.002402369 -0.001206510 2 C : -0.000581432 0.000410903 0.000719553 3 N : 0.000263801 0.003049133 0.000492683 4 C : 0.001320372 -0.001595953 0.000400454 5 C : -0.000092736 -0.001661637 -0.001335650 6 C : -0.001570583 -0.000781626 0.000372184 7 N : 0.000745425 0.001116420 0.000334560 8 C : 0.003637280 0.001057734 -0.000665454 9 N : -0.000122007 -0.000050764 0.000820512 10 H : -0.000458812 -0.000412088 -0.000940750 11 O : 0.000942909 -0.000475018 0.001581139 12 O : -0.000692535 0.001821863 0.000766965 13 C : 0.002514636 -0.002589755 -0.000028162 14 H : -0.001309053 0.000731863 -0.000223079 15 H : -0.000064793 -0.000811846 -0.000004323 16 H : -0.000954216 0.000719669 0.001137283 17 H : -0.000415987 0.001060797 -0.000744593 18 H : -0.000406639 0.000812671 -0.001476814 Difference to translation invariance: : -0.0000000000 -0.0000000000 -0.0000000000 Difference to rotation invariance: : 0.0000168618 -0.0000056932 -0.0001045770 Norm of the Cartesian gradient ... 0.0093762075 RMS gradient ... 0.0012759402 MAX gradient ... 0.0036372798 ------- TIMINGS ------- Total SCF gradient time .... 9.566 sec Densities .... 0.001 sec ( 0.0%) One electron gradient .... 0.315 sec ( 3.3%) RI-J Coulomb gradient .... 1.686 sec ( 17.6%) XC gradient .... 7.534 sec ( 78.8%) Maximum memory used throughout the entire SCFGRAD-calculation: 33.8 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 .... 18 Number of internal coordinates .... 91 Current Energy .... -600.687242166 Eh Current gradient norm .... 0.009376208 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 .... 0.981819865 Lowest eigenvalues of augmented Hessian: -0.000669927 0.014099221 0.016807294 0.017112287 0.017470838 Length of the computed step .... 0.193329812 The final length of the internal step .... 0.193329812 Converting the step to Cartesian space: Initial RMS(Int)= 0.0202664711 Transforming coordinates: Iter 0: RMS(Cart)= 0.0292343368 RMS(Int)= 1.3122348911 done Storing new coordinates .... done The predicted energy change is .... -0.000347483 Previously predicted energy change .... -0.002220184 Actually observed energy change .... -0.002452839 Ratio of predicted to observed change .... 1.104790780 New trust radius .... 0.700000000 .--------------------. ----------------------|Geometry convergence|------------------------- Item value Tolerance Converged --------------------------------------------------------------------- Energy change -0.0024528393 0.0000050000 NO RMS gradient 0.0008783578 0.0001000000 NO MAX gradient 0.0020074471 0.0003000000 NO RMS step 0.0202664711 0.0020000000 NO MAX step 0.0655361952 0.0040000000 NO ------------------------------------------------------------------------- ........................................................ Max(Bonds) 0.0026 Max(Angles) 0.66 Max(Dihed) 3.75 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) 1.4048 -0.002007 0.0026 1.4074 2. B(N 2,C 1) 1.3940 -0.002001 0.0023 1.3962 3. B(C 3,N 0) 1.4151 -0.001127 0.0011 1.4162 4. B(C 4,C 3) 1.4437 -0.001275 0.0014 1.4451 5. B(C 5,C 4) 1.3961 -0.001059 0.0010 1.3971 6. B(C 5,N 2) 1.3749 -0.001670 0.0014 1.3762 7. B(N 6,C 4) 1.3851 -0.001623 0.0016 1.3867 8. B(C 7,N 6) 1.3661 -0.000655 0.0002 1.3663 9. B(N 8,C 7) 1.3350 -0.001412 0.0011 1.3360 10. B(N 8,C 5) 1.3567 -0.001906 0.0018 1.3585 11. B(H 9,N 0) 1.0235 -0.000564 0.0008 1.0243 12. B(O 10,C 1) 1.2217 0.000939 -0.0007 1.2210 13. B(O 11,C 3) 1.2305 0.001889 -0.0011 1.2294 14. B(C 12,N 6) 1.4510 0.000026 0.0017 1.4527 15. B(H 13,C 12) 1.1078 0.001262 -0.0016 1.1062 16. B(H 14,C 7) 1.0987 0.000156 -0.0002 1.0985 17. B(H 15,C 12) 1.1048 -0.000548 -0.0002 1.1046 18. B(H 16,C 12) 1.1082 -0.000438 0.0004 1.1086 19. B(H 17,N 2) 1.0206 -0.000658 0.0009 1.0215 20. A(C 1,N 0,C 3) 130.65 0.001277 0.13 130.79 21. A(C 1,N 0,H 9) 113.79 -0.000840 -0.06 113.73 22. A(C 3,N 0,H 9) 115.43 -0.000454 -0.11 115.32 23. A(N 2,C 1,O 10) 123.53 0.000593 -0.10 123.43 24. A(N 0,C 1,O 10) 123.01 0.000583 -0.13 122.88 25. A(N 0,C 1,N 2) 113.46 -0.001176 0.20 113.66 26. A(C 1,N 2,H 17) 117.16 -0.000372 -0.15 117.01 27. A(C 5,N 2,H 17) 120.76 -0.000766 0.04 120.80 28. A(C 1,N 2,C 5) 122.08 0.001138 0.10 122.18 29. A(N 0,C 3,C 4) 109.45 -0.000910 0.12 109.57 30. A(C 4,C 3,O 11) 128.16 -0.000430 0.09 128.25 31. A(N 0,C 3,O 11) 122.38 0.001340 -0.21 122.17 32. A(C 3,C 4,N 6) 131.61 -0.000635 0.12 131.73 33. A(C 3,C 4,C 5) 123.39 0.000271 -0.04 123.35 34. A(C 5,C 4,N 6) 104.99 0.000362 -0.08 104.91 35. A(N 2,C 5,C 4) 120.68 -0.000677 0.10 120.78 36. A(C 4,C 5,N 8) 112.02 0.000749 -0.09 111.93 37. A(N 2,C 5,N 8) 127.29 -0.000073 -0.06 127.24 38. A(C 7,N 6,C 12) 127.90 -0.000025 0.14 128.04 39. A(C 4,N 6,C 12) 126.45 0.001437 -0.33 126.12 40. A(C 4,N 6,C 7) 105.58 -0.001412 0.20 105.78 41. A(N 6,C 7,N 8) 113.93 0.001621 -0.20 113.73 42. A(N 8,C 7,H 14) 124.40 -0.001639 0.36 124.75 43. A(N 6,C 7,H 14) 121.67 0.000018 -0.16 121.51 44. A(C 5,N 8,C 7) 103.47 -0.001320 0.17 103.64 45. A(H 15,C 12,H 16) 107.11 -0.001665 0.66 107.77 46. A(H 13,C 12,H 16) 109.09 -0.000838 0.19 109.28 47. A(N 6,C 12,H 16) 111.35 0.001291 -0.42 110.93 48. A(H 13,C 12,H 15) 109.47 -0.001222 0.46 109.93 49. A(N 6,C 12,H 15) 110.42 0.001727 -0.44 109.98 50. A(N 6,C 12,H 13) 109.37 0.000601 -0.40 108.96 51. D(N 2,C 1,N 0,C 3) 6.69 0.000885 -3.52 3.17 52. D(N 2,C 1,N 0,H 9) -177.80 0.000582 -2.64 -180.44 53. D(O 10,C 1,N 0,H 9) 1.76 0.000620 -2.87 -1.11 54. D(O 10,C 1,N 0,C 3) -173.75 0.000924 -3.75 -177.51 55. D(H 17,N 2,C 1,N 0) 175.84 -0.000790 3.47 179.31 56. D(C 5,N 2,C 1,N 0) -5.25 -0.000777 3.19 -2.06 57. D(C 5,N 2,C 1,O 10) 175.20 -0.000815 3.42 178.61 58. D(H 17,N 2,C 1,O 10) -3.71 -0.000828 3.69 -0.02 59. D(O 11,C 3,N 0,H 9) 0.37 -0.000328 1.51 1.88 60. D(O 11,C 3,N 0,C 1) 175.83 -0.000647 2.38 178.21 61. D(C 4,C 3,N 0,C 1) -4.34 -0.000504 1.89 -2.45 62. D(C 4,C 3,N 0,H 9) -179.80 -0.000184 1.02 -178.78 63. D(N 6,C 4,C 3,N 0) 179.63 -0.000243 0.64 180.27 64. D(C 5,C 4,C 3,O 11) -179.58 0.000080 -0.50 -180.07 65. D(C 5,C 4,C 3,N 0) 0.61 -0.000077 0.04 0.64 66. D(N 6,C 4,C 3,O 11) -0.55 -0.000085 0.11 -0.45 67. D(N 8,C 5,C 4,N 6) 0.17 0.000070 -0.23 -0.06 68. D(N 2,C 5,C 4,N 6) -179.19 0.000191 -0.60 -179.79 69. D(N 2,C 5,C 4,C 3) 0.06 0.000054 -0.13 -0.07 70. D(N 8,C 5,N 2,H 17) 2.11 0.000610 -2.36 -0.26 71. D(N 8,C 5,N 2,C 1) -176.76 0.000592 -2.08 -178.84 72. D(N 8,C 5,C 4,C 3) 179.41 -0.000067 0.24 179.66 73. D(C 4,C 5,N 2,H 17) -178.64 0.000473 -1.91 -180.55 74. D(C 4,C 5,N 2,C 1) 2.49 0.000455 -1.62 0.87 75. D(C 12,N 6,C 4,C 5) 177.16 -0.000147 0.46 177.62 76. D(C 12,N 6,C 4,C 3) -2.00 -0.000005 -0.06 -2.06 77. D(C 7,N 6,C 4,C 5) -0.19 -0.000136 0.43 0.24 78. D(C 7,N 6,C 4,C 3) -179.35 0.000006 -0.09 -179.44 79. D(H 14,C 7,N 6,C 4) -179.87 -0.000007 0.06 -179.80 80. D(N 8,C 7,N 6,C 12) -177.13 0.000136 -0.50 -177.64 81. D(N 8,C 7,N 6,C 4) 0.17 0.000176 -0.49 -0.32 82. D(H 14,C 7,N 6,C 12) 2.83 -0.000047 0.05 2.88 83. D(C 5,N 8,C 7,H 14) 179.97 0.000056 -0.20 179.78 84. D(C 5,N 8,C 7,N 6) -0.06 -0.000132 0.34 0.28 85. D(C 7,N 8,C 5,C 4) -0.07 0.000034 -0.06 -0.14 86. D(C 7,N 8,C 5,N 2) 179.23 -0.000102 0.32 179.55 87. D(H 16,C 12,N 6,C 4) -73.81 0.000100 -0.14 -73.96 88. D(H 15,C 12,N 6,C 7) -138.20 -0.000066 0.17 -138.02 89. D(H 15,C 12,N 6,C 4) 45.03 -0.000031 0.14 45.18 90. D(H 13,C 12,N 6,C 7) -17.68 -0.000111 0.19 -17.50 91. D(H 13,C 12,N 6,C 4) 165.55 -0.000076 0.16 165.71 ---------------------------------------------------------------------------- Geometry step timings: Preparation and reading OPT file: 0.000 s ( 0.021 %) Internal coordinates : 0.000 s ( 0.031 %) B/P matrices and projection : 0.001 s ( 0.654 %) Hessian update/contruction : 0.128 s (98.103 %) Making the step : 0.001 s ( 0.604 %) Converting the step to Cartesian: 0.000 s ( 0.080 %) Storing new data : 0.000 s ( 0.035 %) Checking convergence : 0.000 s ( 0.040 %) Final printing : 0.001 s ( 0.431 %) Total time : 0.130 s Time for energy+gradient : 28.755 s Time for complete geometry iter : 28.921 s ************************************************************* * GEOMETRY OPTIMIZATION CYCLE 5 * ************************************************************* --------------------------------- CARTESIAN COORDINATES (ANGSTROEM) --------------------------------- N 1.488659 0.634017 -0.197159 C 1.696995 -0.752055 -0.321477 N 0.518868 -1.499324 -0.272084 C 0.301460 1.373142 0.025807 C -0.827413 0.471602 0.070816 C -0.710517 -0.913347 -0.073514 N -2.182952 0.697769 0.255724 C -2.773913 -0.533557 0.216340 N -1.914434 -1.536405 0.014421 H 2.351042 1.186007 -0.225842 O 2.803207 -1.246780 -0.471368 O 0.303725 2.597162 0.140553 C -2.810634 1.984462 0.502189 H -3.902084 1.886737 0.350698 H -3.859451 -0.653398 0.334197 H -2.401136 2.742598 -0.188967 H -2.614208 2.329070 1.537408 H 0.606767 -2.512451 -0.368754 ---------------------------- CARTESIAN COORDINATES (A.U.) ---------------------------- NO LB ZA FRAG MASS X Y Z 0 N 7.0000 0 14.007 2.813159 1.198119 -0.372577 1 C 6.0000 0 12.011 3.206856 -1.421178 -0.607504 2 N 7.0000 0 14.007 0.980518 -2.833311 -0.514164 3 C 6.0000 0 12.011 0.569676 2.594863 0.048768 4 C 6.0000 0 12.011 -1.563584 0.891198 0.133823 5 C 6.0000 0 12.011 -1.342683 -1.725975 -0.138920 6 N 7.0000 0 14.007 -4.125182 1.318592 0.483248 7 C 6.0000 0 12.011 -5.241937 -1.008276 0.408822 8 N 7.0000 0 14.007 -3.617755 -2.903385 0.027252 9 H 1.0000 0 1.008 4.442826 2.241229 -0.426780 10 O 8.0000 0 15.999 5.297293 -2.356072 -0.890756 11 O 8.0000 0 15.999 0.573957 4.907926 0.265607 12 C 6.0000 0 12.011 -5.311328 3.750090 0.948999 13 H 1.0000 0 1.008 -7.373871 3.565416 0.662723 14 H 1.0000 0 1.008 -7.293306 -1.234743 0.631540 15 H 1.0000 0 1.008 -4.537489 5.182759 -0.357095 16 H 1.0000 0 1.008 -4.940136 4.401304 2.905280 17 H 1.0000 0 1.008 1.146623 -4.747843 -0.696844 -------------------------------- INTERNAL COORDINATES (ANGSTROEM) -------------------------------- N 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 1.407144296816 0.00000000 0.00000000 N 2 1 0 1.396006684219 113.52820150 0.00000000 C 1 2 3 1.416143494424 130.70329005 3.16013667 C 4 1 2 1.445390729835 109.51837239 357.58184323 C 3 2 1 1.376294399286 122.07581159 357.89899260 N 5 4 1 1.386661638396 131.75191415 180.29354689 C 7 5 4 1.366363190268 105.78171566 180.55905234 N 8 7 5 1.336107065307 113.73661023 359.66971076 H 1 2 3 1.024314190231 113.80929278 179.56936507 O 2 1 3 1.221034025834 122.96178488 179.30955190 O 4 1 2 1.229388921255 122.19480490 178.25543148 C 7 5 4 1.452689974609 126.11960731 357.94169999 H 13 7 5 1.106238911408 108.95505515 165.70888641 H 8 7 5 1.098473677923 121.50925664 180.18541046 H 13 7 5 1.104605789398 109.97287317 45.17027973 H 13 7 5 1.108610181427 110.92825681 286.04560886 H 3 2 1 1.021517054568 117.06027434 179.27375265 --------------------------- INTERNAL COORDINATES (A.U.) --------------------------- N 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 2.659117351892 0.00000000 0.00000000 N 2 1 0 2.638070314297 113.52820150 0.00000000 C 1 2 3 2.676123370795 130.70329005 3.16013667 C 4 1 2 2.731392635898 109.51837239 357.58184323 C 3 2 1 2.600819494301 122.07581159 357.89899260 N 5 4 1 2.620410736983 131.75191415 180.29354689 C 7 5 4 2.582052229077 105.78171566 180.55905234 N 8 7 5 2.524876439027 113.73661023 359.66971076 H 1 2 3 1.935673294627 113.80929278 179.56936507 O 2 1 3 2.307419909025 122.96178488 179.30955190 O 4 1 2 2.323208373249 122.19480490 178.25543148 C 7 5 4 2.745186209504 126.11960731 357.94169999 H 13 7 5 2.090488581249 108.95505515 165.70888641 H 8 7 5 2.075814416596 121.50925664 180.18541046 H 13 7 5 2.087402427906 109.97287317 45.17027973 H 13 7 5 2.094969632174 110.92825681 286.04560886 H 3 2 1 1.930387474264 117.06027434 179.27375265 ------------------------------------------------------------------------------ ___ / \ - 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 ... 18 Number of basis functions ... 198 Number of shells ... 90 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 ... 654 # of shells in Aux-J ... 210 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 = 90 => 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 ... 4095 Shell pairs after pre-screening ... 3636 Total number of primitive shell pairs ... 15399 Primitive shell pairs kept ... 9569 la=0 lb=0: 1030 shell pairs la=1 lb=0: 1299 shell pairs la=1 lb=1: 427 shell pairs la=2 lb=0: 488 shell pairs la=2 lb=1: 322 shell pairs la=2 lb=2: 70 shell pairs Checking whether 4 symmetric matrices of dimension 198 fit in memory :Max Core in MB = 4096.00 MB in use = 8.37 MB left = 4087.63 MB needed = 0.60 Data fit in memory = YES Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.0 sec) Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 694.442384961838 Eh Diagonalization of the overlap matrix: Smallest eigenvalue ... 7.366e-04 Time for diagonalization ... 0.004 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 ... 0.006 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 ... 91534 Total number of batches ... 1440 Average number of points per batch ... 63 Average number of grid points per atom ... 5085 Grids setup in 0.9 sec Initializing property integral containers ... done ( 0.0 sec) SHARK setup successfully completed in 1.0 seconds Maximum memory used throughout the entire STARTUP-calculation: 38.5 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: 14.0 MB ----------------------------------------D-I-I-S-------------------------------------------- Iteration Energy (Eh) Delta-E RMSDP MaxDP DIISErr Damp Time(sec) ------------------------------------------------------------------------------------------- *** Starting incremental Fock matrix formation *** 1 -600.6634053069865331 0.00e+00 1.67e-04 7.15e-03 2.94e-02 0.700 1.4 2 -600.6641494791081186 -7.44e-04 1.55e-04 6.61e-03 2.28e-02 0.700 1.1 ***Turning on AO-DIIS*** 3 -600.6647194911713541 -5.70e-04 1.19e-04 5.08e-03 1.65e-02 0.700 1.4 4 -600.6651218020217584 -4.02e-04 2.90e-04 1.23e-02 1.17e-02 0.000 1.4 *** Initializing SOSCF *** ---------------------------------------S-O-S-C-F-------------------------------------- Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec) -------------------------------------------------------------------------------------- 5 -600.6660601547685019 -9.38e-04 1.68e-05 4.57e-04 3.02e-04 1.4 *** Restarting incremental Fock matrix formation *** 6 -600.6660602232961992 -6.85e-08 4.17e-05 1.31e-03 1.43e-04 1.8 7 -600.6660554812058308 4.74e-06 3.23e-05 1.03e-03 4.90e-04 1.2 8 -600.6660608274619335 -5.35e-06 4.93e-06 1.22e-04 2.90e-05 1.1 9 -600.6660607531457572 7.43e-08 3.54e-06 9.03e-05 7.85e-05 1.1 10 -600.6660608381639577 -8.50e-08 1.68e-06 5.57e-05 6.70e-06 1.2 11 -600.6660608290048913 9.16e-09 1.11e-06 3.17e-05 1.24e-05 1.1 **** Energy Check signals convergence **** ***************************************************** * SUCCESS * * SCF CONVERGED AFTER 11 CYCLES * ***************************************************** **** ENERGY FILE WAS UPDATED (orca.en.tmp) **** ---------------- TOTAL SCF ENERGY ---------------- Total Energy : -600.66606083988336 Eh -16344.95448 eV Components: Nuclear Repulsion : 694.44238496183834 Eh 18896.73799 eV Electronic Energy : -1295.10844580172170 Eh -35241.69246 eV One Electron Energy: -2195.01121776110358 Eh -59729.29181 eV Two Electron Energy: 899.90277195938188 Eh 24487.59935 eV Virial components: Potential Energy : -1195.82650587560556 Eh -32540.09353 eV Kinetic Energy : 595.16044503572232 Eh 16195.13905 eV Virial Ratio : 2.00925064131880 DFT components: N(Alpha) : 43.000023555367 electrons N(Beta) : 43.000023555367 electrons N(Total) : 86.000047110735 electrons E(X) : -75.951320015657 Eh E(C) : -2.945182008554 Eh E(XC) : -78.896502024211 Eh --------------- SCF CONVERGENCE --------------- Last Energy change ... -9.1591e-09 Tolerance : 1.0000e-08 Last MAX-Density change ... 3.1689e-05 Tolerance : 1.0000e-07 Last RMS-Density change ... 1.1054e-06 Tolerance : 5.0000e-09 Last DIIS Error ... 3.0192e-04 Tolerance : 5.0000e-07 Last Orbital Gradient ... 1.2399e-05 Tolerance : 1.0000e-05 Last Orbital Rotation ... 2.2138e-05 Tolerance : 1.0000e-05 Total SCF time: 0 days 0 hours 0 min 15 sec Finished LeanSCF after 15.4 sec Maximum memory used throughout the entire LEANSCF-calculation: 21.4 MB ------------------------------------------------------------------------------- DFT DISPERSION CORRECTION DFTD4 V3.4.0 ------------------------------------------------------------------------------- ------------------------- ---------------- Dispersion correction -0.021565341 ------------------------- ---------------- ------------------------- -------------------- FINAL SINGLE POINT ENERGY -600.687626180555 ------------------------- -------------------- ------------------------------------------------------------------------------ ORCA SCF GRADIENT CALCULATION ------------------------------------------------------------------------------ Nuc. rep. gradient (SHARK) ... done ( 0.0 sec) HCore & Overlap gradient (SHARK) ... done ( 0.3 sec) Split-RIJ-J gradient (SHARK) ... done ( 1.7 sec) XC gradient ... done ( 7.4 sec) Dispersion correction ... done ( 0.0 sec) ------------------- DISPERSION GRADIENT ------------------- 1 N : 0.000308759 0.000111287 -0.000033747 2 C : 0.000384324 -0.000164396 -0.000056324 3 N : 0.000215902 -0.000294768 -0.000057537 4 C : 0.000263472 0.000353519 -0.000002250 5 C : -0.000227639 -0.000067310 0.000016306 6 C : -0.000470502 -0.000146493 0.000040190 7 N : -0.000332739 -0.000011335 0.000034948 8 C : 0.000068215 -0.000151239 -0.000026207 9 N : -0.000289852 -0.000375917 -0.000004257 10 H : 0.000158810 0.000085431 -0.000008023 11 O : 0.000344282 -0.000161195 -0.000049833 12 O : 0.000238172 0.000463630 0.000008528 13 C : -0.000385571 0.000356090 0.000090513 14 H : -0.000077145 0.000074213 0.000011043 15 H : -0.000087186 -0.000060115 0.000003873 16 H : -0.000080831 0.000099308 -0.000003129 17 H : -0.000086569 0.000088849 0.000059755 18 H : 0.000056101 -0.000199559 -0.000023849 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 ... 0.0014564896 RMS gradient ... 0.0001982031 MAX gradient ... 0.0004705023 ------------------ CARTESIAN GRADIENT ------------------ 1 N : -0.002346542 -0.000728000 -0.001768577 2 C : 0.001278702 -0.000698543 0.001262265 3 N : -0.000022480 0.001957270 -0.000038558 4 C : 0.001169025 0.000157399 0.001516760 5 C : 0.000519106 -0.000430326 -0.000721606 6 C : -0.000473924 -0.000670189 -0.000371908 7 N : -0.000716634 0.000336716 -0.000199589 8 C : 0.000803179 0.000481725 0.000607215 9 N : -0.000533740 -0.000371880 0.000056628 10 H : 0.000234592 -0.000081232 0.000314087 11 O : 0.000257057 -0.000036499 -0.000160142 12 O : -0.000263751 0.000443819 -0.000200468 13 C : 0.001123846 -0.000080084 -0.000412349 14 H : -0.000285422 -0.000079359 -0.000088516 15 H : -0.000040622 -0.000268421 -0.000058917 16 H : -0.000456094 -0.000028964 0.000502995 17 H : -0.000170468 0.000187636 -0.000059182 18 H : -0.000075829 -0.000091068 -0.000180138 Difference to translation invariance: : 0.0000000000 -0.0000000000 -0.0000000000 Difference to rotation invariance: : 0.0000131478 -0.0000282207 -0.0001692009 Norm of the Cartesian gradient ... 0.0052230464 RMS gradient ... 0.0007107666 MAX gradient ... 0.0023465418 ------- TIMINGS ------- Total SCF gradient time .... 9.483 sec Densities .... 0.001 sec ( 0.0%) One electron gradient .... 0.309 sec ( 3.3%) RI-J Coulomb gradient .... 1.699 sec ( 17.9%) XC gradient .... 7.440 sec ( 78.5%) Maximum memory used throughout the entire SCFGRAD-calculation: 33.8 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 .... 18 Number of internal coordinates .... 91 Current Energy .... -600.687626181 Eh Current gradient norm .... 0.005223046 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 .... 0.996647574 Lowest eigenvalues of augmented Hessian: -0.000111939 0.011185276 0.016837214 0.017139905 0.018111111 Length of the computed step .... 0.082089710 The final length of the internal step .... 0.082089710 Converting the step to Cartesian space: Initial RMS(Int)= 0.0086053398 Transforming coordinates: Iter 0: RMS(Cart)= 0.0077380542 RMS(Int)= 1.6105524473 done Storing new coordinates .... done The predicted energy change is .... -0.000056347 Previously predicted energy change .... -0.000347483 Actually observed energy change .... -0.000384015 Ratio of predicted to observed change .... 1.105132227 New trust radius .... 0.700000000 .--------------------. ----------------------|Geometry convergence|------------------------- Item value Tolerance Converged --------------------------------------------------------------------- Energy change -0.0003840146 0.0000050000 NO RMS gradient 0.0003129044 0.0001000000 NO MAX gradient 0.0010047785 0.0003000000 NO RMS step 0.0086053398 0.0020000000 NO MAX step 0.0397727378 0.0040000000 NO ------------------------------------------------------------------------- ........................................................ Max(Bonds) 0.0012 Max(Angles) 0.31 Max(Dihed) 2.28 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) 1.4071 -0.000242 0.0009 1.4081 2. B(N 2,C 1) 1.3960 -0.000307 0.0009 1.3969 3. B(C 3,N 0) 1.4161 -0.000425 0.0009 1.4170 4. B(C 4,C 3) 1.4454 0.000067 0.0001 1.4455 5. B(C 5,C 4) 1.3973 0.000002 0.0001 1.3974 6. B(C 5,N 2) 1.3763 -0.000130 0.0003 1.3766 7. B(N 6,C 4) 1.3867 0.000276 -0.0001 1.3866 8. B(C 7,N 6) 1.3664 -0.000112 0.0002 1.3666 9. B(N 8,C 7) 1.3361 -0.000097 0.0003 1.3364 10. B(N 8,C 5) 1.3584 0.000132 0.0001 1.3586 11. B(H 9,N 0) 1.0243 0.000146 -0.0001 1.0242 12. B(O 10,C 1) 1.2210 0.000267 -0.0003 1.2208 13. B(O 11,C 3) 1.2294 0.000423 -0.0004 1.2290 14. B(C 12,N 6) 1.4527 -0.000105 0.0002 1.4529 15. B(H 13,C 12) 1.1062 0.000302 -0.0007 1.1055 16. B(H 14,C 7) 1.0985 0.000063 -0.0002 1.0983 17. B(H 15,C 12) 1.1046 -0.000505 0.0012 1.1058 18. B(H 16,C 12) 1.1086 -0.000028 0.0001 1.1087 19. B(H 17,N 2) 1.0215 0.000100 -0.0000 1.0215 20. A(C 1,N 0,C 3) 130.70 0.000982 -0.09 130.61 21. A(C 1,N 0,H 9) 113.81 -0.000644 0.09 113.90 22. A(C 3,N 0,H 9) 115.40 -0.000360 0.02 115.42 23. A(N 2,C 1,O 10) 123.51 0.000581 -0.12 123.39 24. A(N 0,C 1,O 10) 122.96 0.000420 -0.10 122.86 25. A(N 0,C 1,N 2) 113.53 -0.001005 0.31 113.84 26. A(C 1,N 2,H 17) 117.06 -0.000356 0.03 117.09 27. A(C 5,N 2,H 17) 120.85 -0.000477 0.08 120.93 28. A(C 1,N 2,C 5) 122.08 0.000832 -0.11 121.97 29. A(N 0,C 3,C 4) 109.52 -0.000459 0.15 109.67 30. A(C 4,C 3,O 11) 128.28 -0.000046 -0.00 128.28 31. A(N 0,C 3,O 11) 122.19 0.000502 -0.13 122.07 32. A(C 3,C 4,N 6) 131.75 -0.000087 0.02 131.78 33. A(C 3,C 4,C 5) 123.34 0.000106 -0.01 123.33 34. A(C 5,C 4,N 6) 104.90 -0.000020 -0.01 104.90 35. A(N 2,C 5,C 4) 120.77 -0.000476 0.10 120.87 36. A(C 4,C 5,N 8) 111.95 0.000156 -0.04 111.91 37. A(N 2,C 5,N 8) 127.28 0.000319 -0.07 127.21 38. A(C 7,N 6,C 12) 128.04 -0.000106 0.03 128.07 39. A(C 4,N 6,C 12) 126.12 0.000369 -0.10 126.02 40. A(C 4,N 6,C 7) 105.78 -0.000268 0.08 105.86 41. A(N 6,C 7,N 8) 113.74 0.000450 -0.11 113.63 42. A(N 8,C 7,H 14) 124.75 -0.000506 0.14 124.89 43. A(N 6,C 7,H 14) 121.51 0.000055 -0.03 121.48 44. A(C 5,N 8,C 7) 103.63 -0.000319 0.08 103.71 45. A(H 15,C 12,H 16) 107.77 -0.000288 0.12 107.89 46. A(H 13,C 12,H 16) 109.28 -0.000171 0.08 109.36 47. A(N 6,C 12,H 16) 110.93 0.000305 -0.12 110.81 48. A(H 13,C 12,H 15) 109.92 -0.000214 0.11 110.03 49. A(N 6,C 12,H 15) 109.97 0.000697 -0.22 109.75 50. A(N 6,C 12,H 13) 108.96 -0.000334 0.03 108.98 51. D(N 2,C 1,N 0,C 3) 3.16 0.000485 -2.28 0.88 52. D(N 2,C 1,N 0,H 9) 179.57 0.000026 -0.56 179.01 53. D(O 10,C 1,N 0,H 9) -1.12 -0.000273 0.60 -0.52 54. D(O 10,C 1,N 0,C 3) -177.53 0.000186 -1.12 -178.65 55. D(H 17,N 2,C 1,N 0) 179.27 -0.000198 1.39 180.66 56. D(C 5,N 2,C 1,N 0) -2.10 -0.000236 1.39 -0.71 57. D(C 5,N 2,C 1,O 10) 178.59 0.000066 0.24 178.83 58. D(H 17,N 2,C 1,O 10) -0.03 0.000104 0.24 0.21 59. D(O 11,C 3,N 0,H 9) 1.89 0.000308 -0.92 0.97 60. D(O 11,C 3,N 0,C 1) 178.26 -0.000165 0.81 179.06 61. D(C 4,C 3,N 0,C 1) -2.42 -0.000454 1.90 -0.52 62. D(C 4,C 3,N 0,H 9) -178.78 0.000018 0.17 -178.61 63. D(N 6,C 4,C 3,N 0) -179.71 0.000085 -0.37 -180.08 64. D(C 5,C 4,C 3,O 11) 179.96 -0.000145 0.43 180.39 65. D(C 5,C 4,C 3,N 0) 0.69 0.000163 -0.75 -0.06 66. D(N 6,C 4,C 3,O 11) -0.43 -0.000223 0.80 0.37 67. D(N 8,C 5,C 4,N 6) -0.05 -0.000084 0.20 0.14 68. D(N 2,C 5,C 4,N 6) -179.76 0.000040 -0.24 -180.00 69. D(N 2,C 5,C 4,C 3) -0.07 -0.000021 0.06 -0.01 70. D(N 8,C 5,N 2,H 17) -0.26 0.000180 -0.93 -1.18 71. D(N 8,C 5,N 2,C 1) -178.83 0.000217 -0.92 -179.75 72. D(N 8,C 5,C 4,C 3) 179.64 -0.000145 0.49 180.13 73. D(C 4,C 5,N 2,H 17) 179.41 0.000034 -0.42 178.99 74. D(C 4,C 5,N 2,C 1) 0.83 0.000070 -0.41 0.42 75. D(C 12,N 6,C 4,C 5) 177.60 0.000021 -0.07 177.53 76. D(C 12,N 6,C 4,C 3) -2.06 0.000088 -0.39 -2.45 77. D(C 7,N 6,C 4,C 5) 0.22 0.000160 -0.38 -0.16 78. D(C 7,N 6,C 4,C 3) -179.44 0.000227 -0.70 -180.14 79. D(H 14,C 7,N 6,C 4) -179.81 -0.000041 0.09 -179.72 80. D(N 8,C 7,N 6,C 12) -177.65 -0.000072 0.13 -177.51 81. D(N 8,C 7,N 6,C 4) -0.33 -0.000197 0.42 0.09 82. D(H 14,C 7,N 6,C 12) 2.87 0.000085 -0.19 2.68 83. D(C 5,N 8,C 7,H 14) 179.75 -0.000017 0.01 179.77 84. D(C 5,N 8,C 7,N 6) 0.29 0.000142 -0.29 -0.00 85. D(C 7,N 8,C 5,C 4) -0.14 -0.000029 0.05 -0.08 86. D(C 7,N 8,C 5,N 2) 179.55 -0.000167 0.51 180.06 87. D(H 16,C 12,N 6,C 4) -73.95 -0.000167 -0.01 -73.96 88. D(H 15,C 12,N 6,C 7) -138.03 -0.000056 0.28 -137.75 89. D(H 15,C 12,N 6,C 4) 45.17 0.000113 -0.07 45.10 90. D(H 13,C 12,N 6,C 7) -17.49 -0.000099 0.29 -17.20 91. D(H 13,C 12,N 6,C 4) 165.71 0.000070 -0.07 165.64 ---------------------------------------------------------------------------- Geometry step timings: Preparation and reading OPT file: 0.000 s ( 0.069 %) Internal coordinates : 0.000 s ( 0.080 %) B/P matrices and projection : 0.003 s ( 7.505 %) Hessian update/contruction : 0.040 s (88.522 %) Making the step : 0.001 s ( 1.896 %) Converting the step to Cartesian: 0.000 s ( 0.252 %) Storing new data : 0.000 s ( 0.120 %) Checking convergence : 0.000 s ( 0.145 %) Final printing : 0.001 s ( 1.410 %) Total time : 0.045 s Time for energy+gradient : 26.257 s Time for complete geometry iter : 26.330 s ************************************************************* * GEOMETRY OPTIMIZATION CYCLE 6 * ************************************************************* --------------------------------- CARTESIAN COORDINATES (ANGSTROEM) --------------------------------- N 1.490636 0.635423 -0.189250 C 1.695010 -0.750192 -0.331947 N 0.518973 -1.501214 -0.268657 C 0.300013 1.374011 0.021525 C -0.827963 0.471459 0.073838 C -0.709883 -0.913920 -0.067635 N -2.183701 0.696634 0.257665 C -2.776189 -0.534024 0.212408 N -1.914423 -1.536565 0.016644 H 2.352394 1.188088 -0.219341 O 2.800338 -1.244406 -0.487734 O 0.303039 2.597151 0.140856 C -2.810456 1.984322 0.502699 H -3.901124 1.888350 0.349911 H -3.862143 -0.652262 0.326533 H -2.396022 2.739602 -0.190487 H -2.613166 2.327760 1.538289 H 0.608646 -2.514967 -0.356329 ---------------------------- CARTESIAN COORDINATES (A.U.) ---------------------------- NO LB ZA FRAG MASS X Y Z 0 N 7.0000 0 14.007 2.816893 1.200775 -0.357631 1 C 6.0000 0 12.011 3.203105 -1.417657 -0.627288 2 N 7.0000 0 14.007 0.980716 -2.836883 -0.507687 3 C 6.0000 0 12.011 0.566943 2.596505 0.040676 4 C 6.0000 0 12.011 -1.564623 0.890929 0.139533 5 C 6.0000 0 12.011 -1.341484 -1.727058 -0.127811 6 N 7.0000 0 14.007 -4.126597 1.316447 0.486917 7 C 6.0000 0 12.011 -5.246236 -1.009159 0.401392 8 N 7.0000 0 14.007 -3.617735 -2.903687 0.031452 9 H 1.0000 0 1.008 4.445380 2.245161 -0.414495 10 O 8.0000 0 15.999 5.291872 -2.351586 -0.921684 11 O 8.0000 0 15.999 0.572661 4.907904 0.266179 12 C 6.0000 0 12.011 -5.310992 3.749825 0.949963 13 H 1.0000 0 1.008 -7.372056 3.568465 0.661236 14 H 1.0000 0 1.008 -7.298392 -1.232596 0.617058 15 H 1.0000 0 1.008 -4.527825 5.177097 -0.359969 16 H 1.0000 0 1.008 -4.938168 4.398829 2.906945 17 H 1.0000 0 1.008 1.150175 -4.752599 -0.673364 -------------------------------- INTERNAL COORDINATES (ANGSTROEM) -------------------------------- N 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 1.407856169019 0.00000000 0.00000000 N 2 1 0 1.396819161664 113.72564118 0.00000000 C 1 2 3 1.416870192129 130.54995684 0.86958970 C 4 1 2 1.445568174825 109.61008951 359.50920217 C 3 2 1 1.376738715310 121.92160644 359.23720004 N 5 4 1 1.386550268596 131.78690490 179.97453805 C 7 5 4 1.366604398268 105.85943217 179.87589666 N 8 7 5 1.336432778091 113.62984567 0.10628433 H 1 2 3 1.024192615580 113.95154262 179.02497272 O 2 1 3 1.220765243553 122.87571067 180.43953703 O 4 1 2 1.228950585206 122.08605767 179.11780735 C 7 5 4 1.452929624214 126.02058197 357.55194230 H 13 7 5 1.105491948602 108.98616188 165.64330003 H 8 7 5 1.098317553514 121.47796319 180.29652174 H 13 7 5 1.105762040263 109.75254764 45.09183012 H 13 7 5 1.108747051488 110.81104275 286.03105299 H 3 2 1 1.021481235326 117.11625439 180.63580416 --------------------------- INTERNAL COORDINATES (A.U.) --------------------------- N 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 2.660462595398 0.00000000 0.00000000 N 2 1 0 2.639605674158 113.72564118 0.00000000 C 1 2 3 2.677496630441 130.54995684 0.86958970 C 4 1 2 2.731727958331 109.61008951 359.50920217 C 3 2 1 2.601659129903 121.92160644 359.23720004 N 5 4 1 2.620200278561 131.78690490 179.97453805 C 7 5 4 2.582508046138 105.85943217 179.87589666 N 8 7 5 2.525491946987 113.62984567 0.10628433 H 1 2 3 1.935443551831 113.95154262 179.02497272 O 2 1 3 2.306911984126 122.87571067 180.43953703 O 4 1 2 2.322380038161 122.08605767 179.11780735 C 7 5 4 2.745639081625 126.02058197 357.55194230 H 13 7 5 2.089077026113 108.98616188 165.64330003 H 8 7 5 2.075519384219 121.47796319 180.29652174 H 13 7 5 2.089587425383 109.75254764 45.09183012 H 13 7 5 2.095228279106 110.81104275 286.03105299 H 3 2 1 1.930319785705 117.11625439 180.63580416 ------------------------------------------------------------------------------ ___ / \ - 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 ... 18 Number of basis functions ... 198 Number of shells ... 90 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 ... 654 # of shells in Aux-J ... 210 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 = 90 => 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 ... 4095 Shell pairs after pre-screening ... 3636 Total number of primitive shell pairs ... 15399 Primitive shell pairs kept ... 9568 la=0 lb=0: 1030 shell pairs la=1 lb=0: 1299 shell pairs la=1 lb=1: 427 shell pairs la=2 lb=0: 488 shell pairs la=2 lb=1: 322 shell pairs la=2 lb=2: 70 shell pairs Checking whether 4 symmetric matrices of dimension 198 fit in memory :Max Core in MB = 4096.00 MB in use = 8.37 MB left = 4087.63 MB needed = 0.60 Data fit in memory = YES Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.0 sec) Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 694.365940926378 Eh Diagonalization of the overlap matrix: Smallest eigenvalue ... 7.365e-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 ... 0.006 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 ... 91528 Total number of batches ... 1440 Average number of points per batch ... 63 Average number of grid points per atom ... 5085 Grids setup in 0.9 sec Initializing property integral containers ... done ( 0.0 sec) SHARK setup successfully completed in 1.0 seconds Maximum memory used throughout the entire STARTUP-calculation: 38.5 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: 14.0 MB ----------------------------------------D-I-I-S-------------------------------------------- Iteration Energy (Eh) Delta-E RMSDP MaxDP DIISErr Damp Time(sec) ------------------------------------------------------------------------------------------- *** Starting incremental Fock matrix formation *** 1 -600.6658751432419194 0.00e+00 9.78e-05 2.45e-03 5.27e-03 0.700 1.4 2 -600.6659386008334423 -6.35e-05 8.79e-05 2.35e-03 4.08e-03 0.700 1.2 ***Turning on AO-DIIS*** *** Initializing SOSCF *** ---------------------------------------S-O-S-C-F-------------------------------------- Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec) -------------------------------------------------------------------------------------- 3 -600.6659870806915933 -4.85e-05 2.24e-04 6.03e-03 2.96e-03 1.4 *** Restarting incremental Fock matrix formation *** 4 -600.6661006323797665 -1.14e-04 2.23e-05 5.42e-04 6.85e-05 1.7 5 -600.6661000876467824 5.45e-07 1.52e-05 5.33e-04 2.48e-04 1.3 6 -600.6661009242627642 -8.37e-07 8.81e-06 1.70e-04 3.62e-05 1.2 7 -600.6661008364987993 8.78e-08 5.03e-06 1.61e-04 7.98e-05 1.2 8 -600.6661009694234963 -1.33e-07 4.08e-06 8.37e-05 2.21e-05 1.1 9 -600.6661009431682032 2.63e-08 2.30e-06 8.04e-05 3.82e-05 1.1 10 -600.6661009827853377 -3.96e-08 1.44e-06 3.56e-05 4.56e-06 1.2 11 -600.6661009792387631 3.55e-09 7.91e-07 1.69e-05 5.81e-06 1.0 **** Energy Check signals convergence **** ***************************************************** * SUCCESS * * SCF CONVERGED AFTER 11 CYCLES * ***************************************************** **** ENERGY FILE WAS UPDATED (orca.en.tmp) **** ---------------- TOTAL SCF ENERGY ---------------- Total Energy : -600.66610098175397 Eh -16344.95557 eV Components: Nuclear Repulsion : 694.36594092637824 Eh 18894.65784 eV Electronic Energy : -1295.03204190813221 Eh -35239.61341 eV One Electron Energy: -2194.86589061966833 Eh -59725.33726 eV Two Electron Energy: 899.83384871153623 Eh 24485.72385 eV Virial components: Potential Energy : -1195.81982208892191 Eh -32539.91166 eV Kinetic Energy : 595.15372110716794 Eh 16194.95609 eV Virial Ratio : 2.00926211108003 DFT components: N(Alpha) : 43.000022980846 electrons N(Beta) : 43.000022980846 electrons N(Total) : 86.000045961693 electrons E(X) : -75.949897512261 Eh E(C) : -2.945059304710 Eh E(XC) : -78.894956816970 Eh --------------- SCF CONVERGENCE --------------- Last Energy change ... -3.5466e-09 Tolerance : 1.0000e-08 Last MAX-Density change ... 1.6862e-05 Tolerance : 1.0000e-07 Last RMS-Density change ... 7.9087e-07 Tolerance : 5.0000e-09 Last DIIS Error ... 2.9619e-03 Tolerance : 5.0000e-07 Last Orbital Gradient ... 5.8082e-06 Tolerance : 1.0000e-05 Last Orbital Rotation ... 1.2573e-05 Tolerance : 1.0000e-05 Total SCF time: 0 days 0 hours 0 min 14 sec Finished LeanSCF after 15.0 sec Maximum memory used throughout the entire LEANSCF-calculation: 21.5 MB ------------------------------------------------------------------------------- DFT DISPERSION CORRECTION DFTD4 V3.4.0 ------------------------------------------------------------------------------- ------------------------- ---------------- Dispersion correction -0.021564981 ------------------------- ---------------- ------------------------- -------------------- FINAL SINGLE POINT ENERGY -600.687665962424 ------------------------- -------------------- ------------------------------------------------------------------------------ ORCA SCF GRADIENT CALCULATION ------------------------------------------------------------------------------ Nuc. rep. gradient (SHARK) ... done ( 0.0 sec) HCore & Overlap gradient (SHARK) ... done ( 0.3 sec) Split-RIJ-J gradient (SHARK) ... done ( 1.7 sec) XC gradient ... done ( 7.4 sec) Dispersion correction ... done ( 0.0 sec) ------------------- DISPERSION GRADIENT ------------------- 1 N : 0.000309956 0.000111934 -0.000031078 2 C : 0.000384281 -0.000164069 -0.000059072 3 N : 0.000215868 -0.000296085 -0.000056863 4 C : 0.000263277 0.000354045 -0.000003247 5 C : -0.000221394 -0.000062882 0.000016247 6 C : -0.000454626 -0.000151669 0.000037338 7 N : -0.000334105 -0.000010041 0.000035894 8 C : 0.000046812 -0.000152461 -0.000022786 9 N : -0.000289681 -0.000375935 -0.000003542 10 H : 0.000158833 0.000085678 -0.000008220 11 O : 0.000344026 -0.000160972 -0.000052246 12 O : 0.000237879 0.000463549 0.000008518 13 C : -0.000384837 0.000356492 0.000090170 14 H : -0.000077301 0.000074232 0.000011043 15 H : -0.000087979 -0.000060115 0.000003541 16 H : -0.000080724 0.000099156 -0.000002893 17 H : -0.000086608 0.000088834 0.000059745 18 H : 0.000056325 -0.000199690 -0.000022548 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 ... 0.0014507568 RMS gradient ... 0.0001974230 MAX gradient ... 0.0004635494 ------------------ CARTESIAN GRADIENT ------------------ 1 N : -0.000573299 0.000209498 -0.000069244 2 C : 0.000813334 -0.000442313 -0.001337856 3 N : 0.000076687 0.000275734 0.000208978 4 C : 0.000202519 0.000728730 -0.000961800 5 C : 0.000208767 0.000047631 -0.000413178 6 C : 0.000045877 -0.000295570 0.000199265 7 N : -0.000293330 0.000120834 0.000624134 8 C : -0.000484437 0.000323045 -0.000293877 9 N : -0.000223986 -0.000250212 0.000308471 10 H : 0.000191201 -0.000007420 0.000429907 11 O : -0.000168616 0.000101962 0.000584059 12 O : 0.000077954 -0.000331385 0.000567957 13 C : 0.000028621 -0.000289079 0.000143002 14 H : 0.000144230 -0.000090439 -0.000023712 15 H : 0.000004228 -0.000098332 -0.000118306 16 H : 0.000052825 0.000141038 -0.000167133 17 H : -0.000058046 0.000020206 0.000115139 18 H : -0.000044529 -0.000163927 0.000204196 Difference to translation invariance: : -0.0000000000 -0.0000000000 -0.0000000000 Difference to rotation invariance: : 0.0000195705 -0.0000302281 -0.0001813987 Norm of the Cartesian gradient ... 0.0027299172 RMS gradient ... 0.0003714947 MAX gradient ... 0.0013378563 ------- TIMINGS ------- Total SCF gradient time .... 9.441 sec Densities .... 0.001 sec ( 0.0%) One electron gradient .... 0.309 sec ( 3.3%) RI-J Coulomb gradient .... 1.705 sec ( 18.1%) XC gradient .... 7.394 sec ( 78.3%) Maximum memory used throughout the entire SCFGRAD-calculation: 33.8 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 .... 18 Number of internal coordinates .... 91 Current Energy .... -600.687665962 Eh Current gradient norm .... 0.002729917 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 .... 0.998472651 Lowest eigenvalues of augmented Hessian: -0.000061833 0.008145118 0.016858691 0.017303540 0.018552725 Length of the computed step .... 0.055332727 The final length of the internal step .... 0.055332727 Converting the step to Cartesian space: Initial RMS(Int)= 0.0058004458 Transforming coordinates: Iter 0: RMS(Cart)= 0.0077899215 RMS(Int)= 1.6100408368 done Storing new coordinates .... done The predicted energy change is .... -0.000031011 Previously predicted energy change .... -0.000056347 Actually observed energy change .... -0.000039782 Ratio of predicted to observed change .... 0.706021090 New trust radius .... 0.700000000 .--------------------. ----------------------|Geometry convergence|------------------------- Item value Tolerance Converged --------------------------------------------------------------------- Energy change -0.0000397819 0.0000050000 NO RMS gradient 0.0001982218 0.0001000000 NO MAX gradient 0.0004884362 0.0003000000 NO RMS step 0.0058004458 0.0020000000 NO MAX step 0.0223965424 0.0040000000 NO ------------------------------------------------------------------------- ........................................................ Max(Bonds) 0.0005 Max(Angles) 0.09 Max(Dihed) 1.28 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) 1.4079 0.000399 -0.0002 1.4077 2. B(N 2,C 1) 1.3968 0.000305 -0.0000 1.3968 3. B(C 3,N 0) 1.4169 -0.000011 0.0003 1.4172 4. B(C 4,C 3) 1.4456 0.000340 -0.0003 1.4453 5. B(C 5,C 4) 1.3976 0.000236 -0.0001 1.3974 6. B(C 5,N 2) 1.3767 0.000298 -0.0001 1.3766 7. B(N 6,C 4) 1.3866 0.000438 -0.0005 1.3861 8. B(C 7,N 6) 1.3666 0.000076 0.0000 1.3666 9. B(N 8,C 7) 1.3364 0.000241 -0.0001 1.3364 10. B(N 8,C 5) 1.3586 0.000433 -0.0004 1.3582 11. B(H 9,N 0) 1.0242 0.000145 -0.0003 1.0239 12. B(O 10,C 1) 1.2208 -0.000268 0.0000 1.2208 13. B(O 11,C 3) 1.2290 -0.000274 -0.0000 1.2289 14. B(C 12,N 6) 1.4529 -0.000258 0.0003 1.4532 15. B(H 13,C 12) 1.1055 -0.000130 -0.0001 1.1054 16. B(H 14,C 7) 1.0983 -0.000006 -0.0000 1.0983 17. B(H 15,C 12) 1.1058 0.000219 0.0002 1.1060 18. B(H 16,C 12) 1.1087 0.000103 -0.0001 1.1086 19. B(H 17,N 2) 1.0215 0.000140 -0.0002 1.0213 20. A(C 1,N 0,C 3) 130.55 0.000228 -0.09 130.46 21. A(C 1,N 0,H 9) 113.95 -0.000162 0.08 114.03 22. A(C 3,N 0,H 9) 115.48 -0.000072 0.04 115.51 23. A(N 2,C 1,O 10) 123.40 0.000183 -0.09 123.30 24. A(N 0,C 1,O 10) 122.88 0.000078 -0.07 122.80 25. A(N 0,C 1,N 2) 113.73 -0.000265 0.09 113.82 26. A(C 1,N 2,H 17) 117.12 -0.000014 0.02 117.14 27. A(C 5,N 2,H 17) 120.95 -0.000171 0.06 121.01 28. A(C 1,N 2,C 5) 121.92 0.000182 -0.08 121.84 29. A(N 0,C 3,C 4) 109.61 -0.000064 0.04 109.65 30. A(C 4,C 3,O 11) 128.30 0.000035 -0.00 128.30 31. A(N 0,C 3,O 11) 122.09 0.000025 -0.05 122.04 32. A(C 3,C 4,N 6) 131.79 0.000032 0.01 131.80 33. A(C 3,C 4,C 5) 123.32 0.000048 -0.02 123.30 34. A(C 5,C 4,N 6) 104.89 -0.000081 0.01 104.90 35. A(N 2,C 5,C 4) 120.87 -0.000127 0.05 120.92 36. A(C 4,C 5,N 8) 111.91 -0.000071 -0.01 111.90 37. A(N 2,C 5,N 8) 127.22 0.000198 -0.05 127.18 38. A(C 7,N 6,C 12) 128.07 -0.000176 0.03 128.11 39. A(C 4,N 6,C 12) 126.02 0.000033 -0.04 125.98 40. A(C 4,N 6,C 7) 105.86 0.000146 0.01 105.87 41. A(N 6,C 7,N 8) 113.63 -0.000091 -0.03 113.60 42. A(N 8,C 7,H 14) 124.89 -0.000071 0.06 124.95 43. A(N 6,C 7,H 14) 121.48 0.000162 -0.03 121.44 44. A(C 5,N 8,C 7) 103.71 0.000096 0.02 103.73 45. A(H 15,C 12,H 16) 107.89 0.000040 0.02 107.91 46. A(H 13,C 12,H 16) 109.36 0.000016 0.03 109.39 47. A(N 6,C 12,H 16) 110.81 0.000086 -0.05 110.76 48. A(H 13,C 12,H 15) 110.02 0.000034 0.04 110.06 49. A(N 6,C 12,H 15) 109.75 0.000036 -0.09 109.66 50. A(N 6,C 12,H 13) 108.99 -0.000208 0.06 109.04 51. D(N 2,C 1,N 0,C 3) 0.87 -0.000207 -0.47 0.40 52. D(N 2,C 1,N 0,H 9) 179.02 -0.000478 1.02 180.05 53. D(O 10,C 1,N 0,H 9) -0.54 0.000066 0.21 -0.32 54. D(O 10,C 1,N 0,C 3) -178.69 0.000337 -1.28 -179.97 55. D(H 17,N 2,C 1,N 0) -179.36 0.000289 -0.14 -179.50 56. D(C 5,N 2,C 1,N 0) -0.76 0.000142 0.24 -0.53 57. D(C 5,N 2,C 1,O 10) 178.80 -0.000406 1.04 179.83 58. D(H 17,N 2,C 1,O 10) 0.19 -0.000259 0.66 0.86 59. D(O 11,C 3,N 0,H 9) 0.99 -0.000060 -0.33 0.65 60. D(O 11,C 3,N 0,C 1) 179.12 -0.000334 1.17 180.29 61. D(C 4,C 3,N 0,C 1) -0.49 0.000151 0.47 -0.02 62. D(C 4,C 3,N 0,H 9) -178.62 0.000425 -1.03 -179.66 63. D(N 6,C 4,C 3,N 0) 179.97 -0.000283 0.44 180.41 64. D(C 5,C 4,C 3,O 11) -179.57 0.000488 -0.99 -180.56 65. D(C 5,C 4,C 3,N 0) 0.01 -0.000035 -0.23 -0.23 66. D(N 6,C 4,C 3,O 11) 0.40 0.000241 -0.32 0.08 67. D(N 8,C 5,C 4,N 6) 0.16 0.000112 -0.13 0.03 68. D(N 2,C 5,C 4,N 6) -179.96 0.000187 -0.43 -180.39 69. D(N 2,C 5,C 4,C 3) 0.01 -0.000004 0.09 0.10 70. D(N 8,C 5,N 2,H 17) -1.19 -0.000115 -0.07 -1.26 71. D(N 8,C 5,N 2,C 1) -179.74 0.000035 -0.45 -180.18 72. D(N 8,C 5,C 4,C 3) -179.87 -0.000079 0.39 -179.48 73. D(C 4,C 5,N 2,H 17) 178.95 -0.000203 0.28 179.23 74. D(C 4,C 5,N 2,C 1) 0.40 -0.000053 -0.09 0.31 75. D(C 12,N 6,C 4,C 5) 177.53 -0.000150 0.23 177.75 76. D(C 12,N 6,C 4,C 3) -2.45 0.000063 -0.35 -2.80 77. D(C 7,N 6,C 4,C 5) -0.15 -0.000216 0.23 0.08 78. D(C 7,N 6,C 4,C 3) 179.88 -0.000003 -0.35 179.53 79. D(H 14,C 7,N 6,C 4) -179.70 0.000113 -0.15 -179.86 80. D(N 8,C 7,N 6,C 12) -177.51 0.000193 -0.25 -177.75 81. D(N 8,C 7,N 6,C 4) 0.11 0.000267 -0.24 -0.14 82. D(H 14,C 7,N 6,C 12) 2.68 0.000039 -0.16 2.53 83. D(C 5,N 8,C 7,H 14) 179.79 -0.000033 0.08 179.87 84. D(C 5,N 8,C 7,N 6) -0.01 -0.000193 0.16 0.15 85. D(C 7,N 8,C 5,C 4) -0.09 0.000043 -0.02 -0.11 86. D(C 7,N 8,C 5,N 2) -179.97 -0.000038 0.31 -179.66 87. D(H 16,C 12,N 6,C 4) -73.97 -0.000129 0.11 -73.86 88. D(H 15,C 12,N 6,C 7) -137.75 0.000087 0.04 -137.70 89. D(H 15,C 12,N 6,C 4) 45.09 -0.000003 0.04 45.13 90. D(H 13,C 12,N 6,C 7) -17.20 0.000021 0.07 -17.13 91. D(H 13,C 12,N 6,C 4) 165.64 -0.000069 0.06 165.71 ---------------------------------------------------------------------------- Geometry step timings: Preparation and reading OPT file: 0.000 s ( 0.296 %) Internal coordinates : 0.000 s ( 0.348 %) B/P matrices and projection : 0.004 s (31.780 %) Hessian update/contruction : 0.000 s ( 3.469 %) Making the step : 0.001 s ( 7.643 %) Converting the step to Cartesian: 0.000 s ( 1.026 %) Storing new data : 0.000 s ( 0.461 %) Checking convergence : 0.000 s ( 0.504 %) Final printing : 0.006 s (54.465 %) Total time : 0.012 s Time for energy+gradient : 25.767 s Time for complete geometry iter : 25.810 s ************************************************************* * GEOMETRY OPTIMIZATION CYCLE 7 * ************************************************************* --------------------------------- CARTESIAN COORDINATES (ANGSTROEM) --------------------------------- N 1.491966 0.635161 -0.178869 C 1.694251 -0.749825 -0.328748 N 0.519116 -1.502099 -0.264521 C 0.300390 1.372938 0.031287 C -0.827164 0.470365 0.084350 C -0.708981 -0.914505 -0.060714 N -2.183426 0.695856 0.260112 C -2.776120 -0.534626 0.212138 N -1.913822 -1.536650 0.016627 H 2.351514 1.189608 -0.225996 O 2.797226 -1.242351 -0.505334 O 0.301659 2.597304 0.136971 C -2.810532 1.984539 0.500668 H -3.900557 1.890211 0.343119 H -3.862498 -0.651975 0.322627 H -2.390865 2.737741 -0.192003 H -2.616723 2.328574 1.536596 H 0.608545 -2.515017 -0.359322 ---------------------------- CARTESIAN COORDINATES (A.U.) ---------------------------- NO LB ZA FRAG MASS X Y Z 0 N 7.0000 0 14.007 2.819407 1.200280 -0.338013 1 C 6.0000 0 12.011 3.201671 -1.416964 -0.621244 2 N 7.0000 0 14.007 0.980987 -2.838555 -0.499871 3 C 6.0000 0 12.011 0.567655 2.594477 0.059125 4 C 6.0000 0 12.011 -1.563113 0.888860 0.159399 5 C 6.0000 0 12.011 -1.339779 -1.728163 -0.114733 6 N 7.0000 0 14.007 -4.126077 1.314978 0.491540 7 C 6.0000 0 12.011 -5.246106 -1.010296 0.400883 8 N 7.0000 0 14.007 -3.616599 -2.903847 0.031420 9 H 1.0000 0 1.008 4.443717 2.248033 -0.427070 10 O 8.0000 0 15.999 5.285991 -2.347703 -0.954943 11 O 8.0000 0 15.999 0.570053 4.908192 0.258837 12 C 6.0000 0 12.011 -5.311136 3.750235 0.946125 13 H 1.0000 0 1.008 -7.370985 3.571982 0.648400 14 H 1.0000 0 1.008 -7.299064 -1.232053 0.609676 15 H 1.0000 0 1.008 -4.518081 5.173580 -0.362833 16 H 1.0000 0 1.008 -4.944890 4.400368 2.903745 17 H 1.0000 0 1.008 1.149984 -4.752693 -0.679020 -------------------------------- INTERNAL COORDINATES (ANGSTROEM) -------------------------------- N 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 1.407682465529 0.00000000 0.00000000 N 2 1 0 1.396775814363 113.83477617 0.00000000 C 1 2 3 1.417157149104 130.45313976 0.39333771 C 4 1 2 1.445279229613 109.65201513 359.97136077 C 3 2 1 1.376599237432 121.83532546 359.47841040 N 5 4 1 1.386068438099 131.79334844 180.41065216 C 7 5 4 1.366628670453 105.86880855 179.51160692 N 8 7 5 1.336351250956 113.60400319 359.85450217 H 1 2 3 1.023940455174 114.03048536 180.03232921 O 2 1 3 1.220785769267 122.83210697 179.64439668 O 4 1 2 1.228918629973 122.04323733 180.28066043 C 7 5 4 1.453214401431 125.98028394 357.19348067 H 13 7 5 1.105383900616 109.04241531 165.70713001 H 8 7 5 1.098269895279 121.44418411 180.14043544 H 13 7 5 1.105995232533 109.66368595 45.13033558 H 13 7 5 1.108633897133 110.75834832 286.13719369 H 3 2 1 1.021268113960 117.14443457 180.51046343 --------------------------- INTERNAL COORDINATES (A.U.) --------------------------- N 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 2.660134343373 0.00000000 0.00000000 N 2 1 0 2.639523759631 113.83477617 0.00000000 C 1 2 3 2.678038900536 130.45313976 0.39333771 C 4 1 2 2.731181931013 109.65201513 359.97136077 C 3 2 1 2.601395554911 121.83532546 359.47841040 N 5 4 1 2.619289750879 131.79334844 180.41065216 C 7 5 4 2.582553913921 105.86880855 179.51160692 N 8 7 5 2.525337883030 113.60400319 359.85450217 H 1 2 3 1.934967037722 114.03048536 180.03232921 O 2 1 3 2.306950772103 122.83210697 179.64439668 O 4 1 2 2.322319651522 122.04323733 180.28066043 C 7 5 4 2.746177232574 125.98028394 357.19348067 H 13 7 5 2.088872845009 109.04241531 165.70713001 H 8 7 5 2.075429323207 121.44418411 180.14043544 H 13 7 5 2.090028094910 109.66368595 45.13033558 H 13 7 5 2.095014448364 110.75834832 286.13719369 H 3 2 1 1.929917044691 117.14443457 180.51046343 ------------------------------------------------------------------------------ ___ / \ - 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 ... 18 Number of basis functions ... 198 Number of shells ... 90 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 ... 654 # of shells in Aux-J ... 210 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 = 90 => 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 ... 4095 Shell pairs after pre-screening ... 3636 Total number of primitive shell pairs ... 15399 Primitive shell pairs kept ... 9570 la=0 lb=0: 1030 shell pairs la=1 lb=0: 1299 shell pairs la=1 lb=1: 427 shell pairs la=2 lb=0: 488 shell pairs la=2 lb=1: 322 shell pairs la=2 lb=2: 70 shell pairs Checking whether 4 symmetric matrices of dimension 198 fit in memory :Max Core in MB = 4096.00 MB in use = 8.37 MB left = 4087.63 MB needed = 0.60 Data fit in memory = YES Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.0 sec) Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 694.441145117269 Eh Diagonalization of the overlap matrix: Smallest eigenvalue ... 7.352e-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 ... 91529 Total number of batches ... 1441 Average number of points per batch ... 63 Average number of grid points per atom ... 5085 Grids setup in 1.0 sec Initializing property integral containers ... done ( 0.0 sec) SHARK setup successfully completed in 1.1 seconds Maximum memory used throughout the entire STARTUP-calculation: 38.5 MB Occupation numbers will be reassigned to an Aufbau configuration **** ENERGY FILE WAS UPDATED (orca.en.tmp) **** Finished Guess after 0.2 sec Maximum memory used throughout the entire GUESS-calculation: 14.0 MB ----------------------------------------D-I-I-S-------------------------------------------- Iteration Energy (Eh) Delta-E RMSDP MaxDP DIISErr Damp Time(sec) ------------------------------------------------------------------------------------------- *** Starting incremental Fock matrix formation *** 1 -600.6657479938637607 0.00e+00 7.10e-05 2.33e-03 7.92e-03 0.700 1.6 2 -600.6658547849108345 -1.07e-04 6.61e-05 2.13e-03 6.12e-03 0.700 1.4 ***Turning on AO-DIIS*** 3 -600.6659364405450106 -8.17e-05 5.00e-05 1.59e-03 4.45e-03 0.700 1.3 *** Initializing SOSCF *** ---------------------------------------S-O-S-C-F-------------------------------------- Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec) -------------------------------------------------------------------------------------- 4 -600.6659940912272759 -5.77e-05 1.21e-04 3.82e-03 3.16e-03 1.3 *** Restarting incremental Fock matrix formation *** 5 -600.6661285912059611 -1.34e-04 1.02e-05 2.93e-04 5.13e-05 1.6 6 -600.6661284989199885 9.23e-08 7.65e-06 2.44e-04 1.07e-04 1.2 7 -600.6661286865994498 -1.88e-07 5.27e-06 9.10e-05 2.39e-05 1.0 8 -600.6661287003453253 -1.37e-08 3.10e-06 8.88e-05 2.03e-05 0.9 9 -600.6661287051506406 -4.81e-09 2.89e-06 5.36e-05 2.70e-05 0.9 **** Energy Check signals convergence **** ***************************************************** * SUCCESS * * SCF CONVERGED AFTER 9 CYCLES * ***************************************************** **** ENERGY FILE WAS UPDATED (orca.en.tmp) **** ---------------- TOTAL SCF ENERGY ---------------- Total Energy : -600.66612871337384 Eh -16344.95632 eV Components: Nuclear Repulsion : 694.44114511726866 Eh 18896.70425 eV Electronic Energy : -1295.10727383064250 Eh -35241.66057 eV One Electron Energy: -2195.01710884833528 Eh -59729.45212 eV Two Electron Energy: 899.90983501769279 Eh 24487.79155 eV Virial components: Potential Energy : -1195.82374902888978 Eh -32540.01851 eV Kinetic Energy : 595.15762031551594 Eh 16195.06219 eV Virial Ratio : 2.00925554543843 DFT components: N(Alpha) : 43.000022049005 electrons N(Beta) : 43.000022049005 electrons N(Total) : 86.000044098010 electrons E(X) : -75.950829264320 Eh E(C) : -2.945126957243 Eh E(XC) : -78.895956221563 Eh --------------- SCF CONVERGENCE --------------- Last Energy change ... 4.8053e-09 Tolerance : 1.0000e-08 Last MAX-Density change ... 5.3640e-05 Tolerance : 1.0000e-07 Last RMS-Density change ... 2.8942e-06 Tolerance : 5.0000e-09 Last DIIS Error ... 3.1597e-03 Tolerance : 5.0000e-07 Last Orbital Gradient ... 2.7029e-05 Tolerance : 1.0000e-05 Last Orbital Rotation ... 7.8860e-05 Tolerance : 1.0000e-05 Total SCF time: 0 days 0 hours 0 min 12 sec Finished LeanSCF after 12.4 sec Maximum memory used throughout the entire LEANSCF-calculation: 21.5 MB ------------------------------------------------------------------------------- DFT DISPERSION CORRECTION DFTD4 V3.4.0 ------------------------------------------------------------------------------- ------------------------- ---------------- Dispersion correction -0.021568227 ------------------------- ---------------- ------------------------- -------------------- FINAL SINGLE POINT ENERGY -600.687696940015 ------------------------- -------------------- ------------------------------------------------------------------------------ ORCA SCF GRADIENT CALCULATION ------------------------------------------------------------------------------ Nuc. rep. gradient (SHARK) ... done ( 0.0 sec) HCore & Overlap gradient (SHARK) ... done ( 0.3 sec) Split-RIJ-J gradient (SHARK) ... done ( 1.7 sec) XC gradient ... done ( 7.7 sec) Dispersion correction ... done ( 0.0 sec) ------------------- DISPERSION GRADIENT ------------------- 1 N : 0.000310620 0.000111804 -0.000027203 2 C : 0.000383923 -0.000164002 -0.000059433 3 N : 0.000215889 -0.000296461 -0.000055352 4 C : 0.000263338 0.000353768 -0.000001081 5 C : -0.000222708 -0.000063765 0.000017408 6 C : -0.000457378 -0.000150493 0.000038018 7 N : -0.000333466 -0.000010870 0.000036033 8 C : 0.000050456 -0.000152573 -0.000021929 9 N : -0.000289556 -0.000375622 -0.000003917 10 H : 0.000158779 0.000086023 -0.000010202 11 O : 0.000343747 -0.000160714 -0.000055344 12 O : 0.000237426 0.000463731 0.000007419 13 C : -0.000384678 0.000356677 0.000088988 14 H : -0.000077399 0.000074302 0.000010685 15 H : -0.000087987 -0.000060090 0.000003224 16 H : -0.000080532 0.000099162 -0.000003135 17 H : -0.000086773 0.000088883 0.000059445 18 H : 0.000056301 -0.000199760 -0.000023622 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 ... 0.0014515533 RMS gradient ... 0.0001975314 MAX gradient ... 0.0004637309 ------------------ CARTESIAN GRADIENT ------------------ 1 N : 0.000275293 0.000503250 -0.000522917 2 C : 0.000439200 -0.000329583 0.000592024 3 N : 0.000000517 -0.000395039 -0.000556435 4 C : -0.000051546 0.000400874 0.000419146 5 C : -0.000162311 0.000146029 -0.000484148 6 C : 0.000092690 -0.000008481 0.000260349 7 N : 0.000099931 -0.000001875 0.000149066 8 C : -0.000440026 0.000103719 0.000044897 9 N : 0.000063886 -0.000000002 0.000030729 10 H : 0.000002446 -0.000022846 0.000183390 11 O : -0.000428699 0.000217626 -0.000243045 12 O : 0.000083926 -0.000403050 -0.000043938 13 C : -0.000304769 -0.000223826 0.000211457 14 H : 0.000173018 -0.000019722 -0.000001874 15 H : 0.000029367 -0.000020429 -0.000065606 16 H : 0.000165487 0.000160138 -0.000299105 17 H : 0.000003629 -0.000078238 0.000065575 18 H : -0.000042039 -0.000028544 0.000260433 Difference to translation invariance: : 0.0000000000 -0.0000000000 0.0000000000 Difference to rotation invariance: : 0.0000038559 -0.0000409818 -0.0002102952 Norm of the Cartesian gradient ... 0.0018984486 RMS gradient ... 0.0002583461 MAX gradient ... 0.0005920245 ------- TIMINGS ------- Total SCF gradient time .... 9.625 sec Densities .... 0.001 sec ( 0.0%) One electron gradient .... 0.263 sec ( 2.7%) RI-J Coulomb gradient .... 1.653 sec ( 17.2%) XC gradient .... 7.672 sec ( 79.7%) Maximum memory used throughout the entire SCFGRAD-calculation: 33.8 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 .... 18 Number of internal coordinates .... 91 Current Energy .... -600.687696940 Eh Current gradient norm .... 0.001898449 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 .... 0.999633997 Lowest eigenvalues of augmented Hessian: -0.000013212 0.007656926 0.015045602 0.017148132 0.018179758 Length of the computed step .... 0.027063022 The final length of the internal step .... 0.027063022 Converting the step to Cartesian space: Initial RMS(Int)= 0.0028369756 Transforming coordinates: Iter 0: RMS(Cart)= 0.0026211063 RMS(Int)= 0.6583951790 done Storing new coordinates .... done The predicted energy change is .... -0.000006611 Previously predicted energy change .... -0.000031011 Actually observed energy change .... -0.000030978 Ratio of predicted to observed change .... 0.998919510 New trust radius .... 0.700000000 .--------------------. ----------------------|Geometry convergence|------------------------- Item value Tolerance Converged --------------------------------------------------------------------- Energy change -0.0000309776 0.0000050000 NO RMS gradient 0.0001228835 0.0001000000 NO MAX gradient 0.0004399780 0.0003000000 NO RMS step 0.0028369756 0.0020000000 NO MAX step 0.0113825538 0.0040000000 NO ------------------------------------------------------------------------- ........................................................ Max(Bonds) 0.0006 Max(Angles) 0.03 Max(Dihed) 0.65 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) 1.4077 0.000345 -0.0004 1.4073 2. B(N 2,C 1) 1.3968 0.000251 -0.0003 1.3965 3. B(C 3,N 0) 1.4172 0.000108 -0.0001 1.4171 4. B(C 4,C 3) 1.4453 0.000202 -0.0003 1.4450 5. B(C 5,C 4) 1.3975 0.000125 -0.0001 1.3973 6. B(C 5,N 2) 1.3766 0.000160 -0.0002 1.3764 7. B(N 6,C 4) 1.3861 0.000080 -0.0001 1.3860 8. B(C 7,N 6) 1.3666 0.000034 -0.0000 1.3666 9. B(N 8,C 7) 1.3364 0.000133 -0.0001 1.3362 10. B(N 8,C 5) 1.3582 0.000110 -0.0001 1.3581 11. B(H 9,N 0) 1.0239 -0.000018 0.0000 1.0240 12. B(O 10,C 1) 1.2208 -0.000440 0.0003 1.2210 13. B(O 11,C 3) 1.2289 -0.000404 0.0002 1.2291 14. B(C 12,N 6) 1.4532 -0.000167 0.0002 1.4534 15. B(H 13,C 12) 1.1054 -0.000167 0.0002 1.1056 16. B(H 14,C 7) 1.0983 -0.000034 0.0001 1.0983 17. B(H 15,C 12) 1.1060 0.000357 -0.0006 1.1054 18. B(H 16,C 12) 1.1086 0.000037 -0.0001 1.1086 19. B(H 17,N 2) 1.0213 -0.000001 -0.0000 1.0213 20. A(C 1,N 0,C 3) 130.45 -0.000168 0.03 130.48 21. A(C 1,N 0,H 9) 114.03 0.000091 -0.01 114.02 22. A(C 3,N 0,H 9) 115.52 0.000076 -0.02 115.50 23. A(N 2,C 1,O 10) 123.33 -0.000060 0.00 123.33 24. A(N 0,C 1,O 10) 122.83 -0.000096 0.01 122.84 25. A(N 0,C 1,N 2) 113.83 0.000155 0.02 113.85 26. A(C 1,N 2,H 17) 117.14 0.000140 -0.03 117.12 27. A(C 5,N 2,H 17) 121.01 0.000006 0.00 121.02 28. A(C 1,N 2,C 5) 121.84 -0.000147 0.02 121.86 29. A(N 0,C 3,C 4) 109.65 0.000070 0.01 109.66 30. A(C 4,C 3,O 11) 128.30 0.000061 -0.01 128.29 31. A(N 0,C 3,O 11) 122.04 -0.000131 0.01 122.05 32. A(C 3,C 4,N 6) 131.79 0.000035 -0.01 131.79 33. A(C 3,C 4,C 5) 123.30 0.000017 -0.00 123.30 34. A(C 5,C 4,N 6) 104.90 -0.000052 0.01 104.91 35. A(N 2,C 5,C 4) 120.92 0.000074 0.00 120.92 36. A(C 4,C 5,N 8) 111.90 -0.000064 0.01 111.91 37. A(N 2,C 5,N 8) 127.18 -0.000010 -0.00 127.17 38. A(C 7,N 6,C 12) 128.10 -0.000117 0.02 128.12 39. A(C 4,N 6,C 12) 125.98 -0.000042 -0.00 125.98 40. A(C 4,N 6,C 7) 105.87 0.000159 -0.02 105.85 41. A(N 6,C 7,N 8) 113.60 -0.000170 0.02 113.62 42. A(N 8,C 7,H 14) 124.95 0.000051 0.01 124.96 43. A(N 6,C 7,H 14) 121.44 0.000119 -0.02 121.42 44. A(C 5,N 8,C 7) 103.73 0.000126 -0.01 103.71 45. A(H 15,C 12,H 16) 107.91 0.000134 -0.03 107.88 46. A(H 13,C 12,H 16) 109.39 0.000049 -0.00 109.39 47. A(N 6,C 12,H 16) 110.76 -0.000073 0.00 110.76 48. A(H 13,C 12,H 15) 110.06 0.000053 0.00 110.06 49. A(N 6,C 12,H 15) 109.66 -0.000126 0.01 109.68 50. A(N 6,C 12,H 13) 109.04 -0.000036 0.01 109.06 51. D(N 2,C 1,N 0,C 3) 0.39 0.000088 -0.28 0.12 52. D(N 2,C 1,N 0,H 9) -179.97 -0.000043 0.38 -179.59 53. D(O 10,C 1,N 0,H 9) -0.32 -0.000198 0.65 0.33 54. D(O 10,C 1,N 0,C 3) -179.96 -0.000068 -0.00 -179.97 55. D(H 17,N 2,C 1,N 0) -179.49 0.000061 -0.25 -179.74 56. D(C 5,N 2,C 1,N 0) -0.52 -0.000038 0.11 -0.41 57. D(C 5,N 2,C 1,O 10) 179.84 0.000118 -0.16 179.68 58. D(H 17,N 2,C 1,O 10) 0.87 0.000217 -0.52 0.34 59. D(O 11,C 3,N 0,H 9) 0.65 0.000069 -0.24 0.41 60. D(O 11,C 3,N 0,C 1) -179.72 -0.000063 0.42 -179.30 61. D(C 4,C 3,N 0,C 1) -0.03 -0.000121 0.38 0.35 62. D(C 4,C 3,N 0,H 9) -179.66 0.000011 -0.28 -179.95 63. D(N 6,C 4,C 3,N 0) -179.59 0.000015 0.05 -179.53 64. D(C 5,C 4,C 3,O 11) 179.44 0.000051 -0.42 179.02 65. D(C 5,C 4,C 3,N 0) -0.23 0.000114 -0.37 -0.60 66. D(N 6,C 4,C 3,O 11) 0.08 -0.000048 0.01 0.08 67. D(N 8,C 5,C 4,N 6) 0.03 0.000024 -0.12 -0.09 68. D(N 2,C 5,C 4,N 6) 179.61 -0.000012 -0.08 179.52 69. D(N 2,C 5,C 4,C 3) 0.10 -0.000089 0.25 0.35 70. D(N 8,C 5,N 2,H 17) -1.25 -0.000100 0.32 -0.93 71. D(N 8,C 5,N 2,C 1) 179.82 0.000002 -0.05 179.78 72. D(N 8,C 5,C 4,C 3) -179.48 -0.000053 0.21 -179.26 73. D(C 4,C 5,N 2,H 17) 179.25 -0.000057 0.28 179.52 74. D(C 4,C 5,N 2,C 1) 0.32 0.000044 -0.09 0.23 75. D(C 12,N 6,C 4,C 5) 177.75 -0.000025 0.13 177.88 76. D(C 12,N 6,C 4,C 3) -2.81 0.000061 -0.24 -3.05 77. D(C 7,N 6,C 4,C 5) 0.07 -0.000042 0.20 0.26 78. D(C 7,N 6,C 4,C 3) 179.51 0.000044 -0.17 179.34 79. D(H 14,C 7,N 6,C 4) -179.86 0.000046 -0.14 -180.00 80. D(N 8,C 7,N 6,C 12) -177.76 0.000030 -0.15 -177.91 81. D(N 8,C 7,N 6,C 4) -0.15 0.000049 -0.21 -0.36 82. D(H 14,C 7,N 6,C 12) 2.52 0.000026 -0.08 2.45 83. D(C 5,N 8,C 7,H 14) 179.86 -0.000030 0.07 179.93 84. D(C 5,N 8,C 7,N 6) 0.16 -0.000034 0.14 0.29 85. D(C 7,N 8,C 5,C 4) -0.11 0.000005 -0.01 -0.12 86. D(C 7,N 8,C 5,N 2) -179.66 0.000043 -0.05 -179.70 87. D(H 16,C 12,N 6,C 4) -73.86 -0.000039 0.07 -73.79 88. D(H 15,C 12,N 6,C 7) -137.70 0.000030 -0.03 -137.74 89. D(H 15,C 12,N 6,C 4) 45.13 0.000003 0.05 45.18 90. D(H 13,C 12,N 6,C 7) -17.13 -0.000004 -0.01 -17.14 91. D(H 13,C 12,N 6,C 4) 165.71 -0.000031 0.07 165.77 ---------------------------------------------------------------------------- Geometry step timings: Preparation and reading OPT file: 0.000 s ( 0.346 %) Internal coordinates : 0.000 s ( 0.670 %) B/P matrices and projection : 0.001 s (10.450 %) Hessian update/contruction : 0.000 s ( 3.550 %) Making the step : 0.001 s ( 8.838 %) Converting the step to Cartesian: 0.000 s ( 0.953 %) Storing new data : 0.000 s ( 0.513 %) Checking convergence : 0.000 s ( 0.618 %) Final printing : 0.007 s (74.042 %) Total time : 0.010 s Time for energy+gradient : 23.590 s Time for complete geometry iter : 23.629 s ************************************************************* * GEOMETRY OPTIMIZATION CYCLE 8 * ************************************************************* --------------------------------- CARTESIAN COORDINATES (ANGSTROEM) --------------------------------- N 1.492033 0.634466 -0.175403 C 1.694113 -0.749797 -0.328139 N 0.519140 -1.501817 -0.264452 C 0.300268 1.372555 0.032040 C -0.826839 0.469954 0.087421 C -0.708892 -0.914514 -0.060492 N -2.183270 0.695748 0.260791 C -2.775606 -0.534886 0.213034 N -1.913682 -1.536673 0.015397 H 2.350873 1.189502 -0.228395 O 2.797637 -1.242694 -0.501984 O 0.300868 2.597518 0.133175 C -2.810505 1.984760 0.500387 H -3.900651 1.890737 0.342106 H -3.861967 -0.652155 0.324293 H -2.390344 2.737472 -0.191561 H -2.617371 2.329241 1.536225 H 0.608175 -2.514168 -0.365455 ---------------------------- CARTESIAN COORDINATES (A.U.) ---------------------------- NO LB ZA FRAG MASS X Y Z 0 N 7.0000 0 14.007 2.819534 1.198968 -0.331463 1 C 6.0000 0 12.011 3.201409 -1.416911 -0.620094 2 N 7.0000 0 14.007 0.981032 -2.838023 -0.499742 3 C 6.0000 0 12.011 0.567425 2.593753 0.060547 4 C 6.0000 0 12.011 -1.562500 0.888085 0.165201 5 C 6.0000 0 12.011 -1.339612 -1.728180 -0.114314 6 N 7.0000 0 14.007 -4.125783 1.314773 0.492824 7 C 6.0000 0 12.011 -5.245136 -1.010788 0.402576 8 N 7.0000 0 14.007 -3.616334 -2.903890 0.029096 9 H 1.0000 0 1.008 4.442507 2.247833 -0.431604 10 O 8.0000 0 15.999 5.286768 -2.348351 -0.948612 11 O 8.0000 0 15.999 0.568557 4.908597 0.251665 12 C 6.0000 0 12.011 -5.311084 3.750654 0.945595 13 H 1.0000 0 1.008 -7.371161 3.572974 0.646486 14 H 1.0000 0 1.008 -7.298061 -1.232395 0.612825 15 H 1.0000 0 1.008 -4.517095 5.173073 -0.361998 16 H 1.0000 0 1.008 -4.946114 4.401627 2.903045 17 H 1.0000 0 1.008 1.149283 -4.751089 -0.690609 -------------------------------- INTERNAL COORDINATES (ANGSTROEM) -------------------------------- N 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 1.407248903351 0.00000000 0.00000000 N 2 1 0 1.396478828237 113.82499417 0.00000000 C 1 2 3 1.417078556524 130.46626342 0.11863218 C 4 1 2 1.445034959239 109.64819984 0.35988294 C 3 2 1 1.376439942128 121.84670874 359.57545523 N 5 4 1 1.385981598087 131.78915696 180.47698927 C 7 5 4 1.366602590078 105.85005569 179.33768403 N 8 7 5 1.336245218996 113.62185217 359.64124489 H 1 2 3 1.023952723492 114.02515121 180.42071344 O 2 1 3 1.221038345271 122.84092550 179.90614158 O 4 1 2 1.229130363938 122.05418435 180.71637848 C 7 5 4 1.453403653443 125.97752688 356.95594431 H 13 7 5 1.105582050200 109.05711552 165.77331512 H 8 7 5 1.098322006225 121.42117884 179.99413058 H 13 7 5 1.105397249730 109.67553132 45.17568827 H 13 7 5 1.108570282025 110.75943956 286.20858250 H 3 2 1 1.021265083171 117.12596556 180.24888902 --------------------------- INTERNAL COORDINATES (A.U.) --------------------------- N 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 2.659315029594 0.00000000 0.00000000 N 2 1 0 2.638962537187 113.82499417 0.00000000 C 1 2 3 2.677890382083 130.46626342 0.11863218 C 4 1 2 2.730720326904 109.64819984 0.35988294 C 3 2 1 2.601094530412 121.84670874 359.57545523 N 5 4 1 2.619125647040 131.78915696 180.47698927 C 7 5 4 2.582504629154 105.85005569 179.33768403 N 8 7 5 2.525137511665 113.62185217 359.64124489 H 1 2 3 1.934990221484 114.02515121 180.42071344 O 2 1 3 2.307428071579 122.84092550 179.90614158 O 4 1 2 2.322719770729 122.05418435 180.71637848 C 7 5 4 2.746534867048 125.97752688 356.95594431 H 13 7 5 2.089247293457 109.05711552 165.77331512 H 8 7 5 2.075527798624 121.42117884 179.99413058 H 13 7 5 2.088898071179 109.67553132 45.17568827 H 13 7 5 2.094894233230 110.75943956 286.20858250 H 3 2 1 1.929911317330 117.12596556 180.24888902 ------------------------------------------------------------------------------ ___ / \ - 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 ... 18 Number of basis functions ... 198 Number of shells ... 90 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 ... 654 # of shells in Aux-J ... 210 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 = 90 => 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 ... 4095 Shell pairs after pre-screening ... 3636 Total number of primitive shell pairs ... 15399 Primitive shell pairs kept ... 9569 la=0 lb=0: 1030 shell pairs la=1 lb=0: 1299 shell pairs la=1 lb=1: 427 shell pairs la=2 lb=0: 488 shell pairs la=2 lb=1: 322 shell pairs la=2 lb=2: 70 shell pairs Checking whether 4 symmetric matrices of dimension 198 fit in memory :Max Core in MB = 4096.00 MB in use = 8.37 MB left = 4087.63 MB needed = 0.60 Data fit in memory = YES Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.0 sec) Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 694.483159060246 Eh Diagonalization of the overlap matrix: Smallest eigenvalue ... 7.349e-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 ... 91526 Total number of batches ... 1441 Average number of points per batch ... 63 Average number of grid points per atom ... 5085 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: 38.5 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: 14.0 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 -600.6661049000272214 0.00e+00 1.17e-04 3.14e-03 1.54e-04 2.1 *** Restarting incremental Fock matrix formation *** 2 -600.6661330572471797 -2.82e-05 3.75e-05 7.64e-04 1.40e-04 2.1 3 -600.6661345057405015 -1.45e-06 3.19e-05 6.91e-04 1.60e-04 1.3 4 -600.6661331915263418 1.31e-06 2.58e-05 4.54e-04 2.39e-04 1.3 5 -600.6661350977492475 -1.91e-06 4.73e-06 1.13e-04 1.88e-05 1.3 6 -600.6661350525819216 4.52e-08 3.40e-06 9.37e-05 5.05e-05 1.2 7 -600.6661351073314563 -5.47e-08 1.81e-06 5.69e-05 8.90e-06 1.1 8 -600.6661351069235479 4.08e-10 1.01e-06 2.78e-05 1.20e-05 1.2 **** Energy Check signals convergence **** ***************************************************** * SUCCESS * * SCF CONVERGED AFTER 8 CYCLES * ***************************************************** **** ENERGY FILE WAS UPDATED (orca.en.tmp) **** ---------------- TOTAL SCF ENERGY ---------------- Total Energy : -600.66613511007267 Eh -16344.95650 eV Components: Nuclear Repulsion : 694.48315906024641 Eh 18897.84751 eV Electronic Energy : -1295.14929417031908 Eh -35242.80400 eV One Electron Energy: -2195.09876346833653 Eh -59731.67405 eV Two Electron Energy: 899.94946929801745 Eh 24488.87005 eV Virial components: Potential Energy : -1195.82570011088478 Eh -32540.07161 eV Kinetic Energy : 595.15956500081211 Eh 16195.11511 eV Virial Ratio : 2.00925225844140 DFT components: N(Alpha) : 43.000021538440 electrons N(Beta) : 43.000021538440 electrons N(Total) : 86.000043076879 electrons E(X) : -75.951327668955 Eh E(C) : -2.945173929799 Eh E(XC) : -78.896501598754 Eh --------------- SCF CONVERGENCE --------------- Last Energy change ... -4.0791e-10 Tolerance : 1.0000e-08 Last MAX-Density change ... 2.7752e-05 Tolerance : 1.0000e-07 Last RMS-Density change ... 1.0150e-06 Tolerance : 5.0000e-09 Last DIIS Error ... 2.3172e-03 Tolerance : 5.0000e-07 Last Orbital Gradient ... 1.2049e-05 Tolerance : 1.0000e-05 Last Orbital Rotation ... 1.6921e-05 Tolerance : 1.0000e-05 Total SCF time: 0 days 0 hours 0 min 12 sec Finished LeanSCF after 13.0 sec Maximum memory used throughout the entire LEANSCF-calculation: 21.6 MB ------------------------------------------------------------------------------- DFT DISPERSION CORRECTION DFTD4 V3.4.0 ------------------------------------------------------------------------------- ------------------------- ---------------- Dispersion correction -0.021569514 ------------------------- ---------------- ------------------------- -------------------- FINAL SINGLE POINT ENERGY -600.687704623846 ------------------------- -------------------- ------------------------------------------------------------------------------ ORCA SCF GRADIENT CALCULATION ------------------------------------------------------------------------------ Nuc. rep. gradient (SHARK) ... done ( 0.0 sec) HCore & Overlap gradient (SHARK) ... done ( 0.3 sec) Split-RIJ-J gradient (SHARK) ... done ( 2.0 sec) XC gradient ... done ( 7.7 sec) Dispersion correction ... done ( 0.0 sec) ------------------- DISPERSION GRADIENT ------------------- 1 N : 0.000310655 0.000111499 -0.000025760 2 C : 0.000383743 -0.000163981 -0.000059630 3 N : 0.000215950 -0.000296272 -0.000054623 4 C : 0.000263244 0.000353590 -0.000001117 5 C : -0.000224511 -0.000065072 0.000017793 6 C : -0.000461604 -0.000149030 0.000038678 7 N : -0.000332985 -0.000011379 0.000036078 8 C : 0.000056243 -0.000152377 -0.000022312 9 N : -0.000289568 -0.000375529 -0.000004202 10 H : 0.000158719 0.000086081 -0.000010900 11 O : 0.000343804 -0.000160734 -0.000054955 12 O : 0.000237225 0.000463874 0.000006553 13 C : -0.000384757 0.000356617 0.000089005 14 H : -0.000077387 0.000074326 0.000010623 15 H : -0.000087813 -0.000060089 0.000003241 16 H : -0.000080422 0.000099258 -0.000003255 17 H : -0.000086787 0.000088897 0.000059421 18 H : 0.000056250 -0.000199677 -0.000024637 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 ... 0.0014529800 RMS gradient ... 0.0001977255 MAX gradient ... 0.0004638741 ------------------ CARTESIAN GRADIENT ------------------ 1 N : 0.000180319 0.000144985 -0.000184179 2 C : -0.000015394 -0.000040380 -0.000001504 3 N : 0.000018505 -0.000180176 -0.000298133 4 C : -0.000045998 0.000072320 0.000535539 5 C : -0.000118101 0.000040228 -0.000219031 6 C : 0.000026188 0.000039457 0.000155988 7 N : 0.000109143 -0.000031321 -0.000165992 8 C : -0.000101185 0.000006804 0.000336800 9 N : 0.000083528 0.000054265 -0.000160359 10 H : -0.000012689 -0.000013020 0.000019328 11 O : -0.000109272 0.000056443 0.000047838 12 O : 0.000029468 -0.000125295 -0.000109404 13 C : -0.000082283 0.000093570 -0.000052830 14 H : 0.000037545 0.000004593 -0.000011933 15 H : 0.000004793 -0.000001891 -0.000015175 16 H : 0.000005809 -0.000047708 -0.000020412 17 H : 0.000013755 -0.000065309 0.000007772 18 H : -0.000024134 -0.000007566 0.000135687 Difference to translation invariance: : -0.0000000000 0.0000000000 -0.0000000000 Difference to rotation invariance: : 0.0000091635 -0.0000331485 -0.0002093652 Norm of the Cartesian gradient ... 0.0009424307 RMS gradient ... 0.0001282486 MAX gradient ... 0.0005355387 ------- TIMINGS ------- Total SCF gradient time .... 10.108 sec Densities .... 0.001 sec ( 0.0%) One electron gradient .... 0.334 sec ( 3.3%) RI-J Coulomb gradient .... 1.956 sec ( 19.3%) XC gradient .... 7.697 sec ( 76.1%) Maximum memory used throughout the entire SCFGRAD-calculation: 33.8 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 .... 18 Number of internal coordinates .... 91 Current Energy .... -600.687704624 Eh Current gradient norm .... 0.000942431 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 .... 0.999575904 Lowest eigenvalues of augmented Hessian: -0.000008216 0.005918185 0.011174929 0.017252081 0.018311993 Length of the computed step .... 0.029133017 The final length of the internal step .... 0.029133017 Converting the step to Cartesian space: Initial RMS(Int)= 0.0030539700 Transforming coordinates: Iter 0: RMS(Cart)= 0.0036171420 RMS(Int)= 1.3163395159 done Storing new coordinates .... done The predicted energy change is .... -0.000004112 Previously predicted energy change .... -0.000006611 Actually observed energy change .... -0.000007684 Ratio of predicted to observed change .... 1.162292242 New trust radius .... 0.700000000 .--------------------. ----------------------|Geometry convergence|------------------------- Item value Tolerance Converged --------------------------------------------------------------------- Energy change -0.0000076838 0.0000050000 NO RMS gradient 0.0000536454 0.0001000000 YES MAX gradient 0.0001329007 0.0003000000 YES RMS step 0.0030539700 0.0020000000 NO MAX step 0.0095488377 0.0040000000 NO ------------------------------------------------------------------------- ........................................................ Max(Bonds) 0.0004 Max(Angles) 0.03 Max(Dihed) 0.55 Max(Improp) 0.00 --------------------------------------------------------------------- The optimization has not yet converged - more geometry cycles are needed --------------------------------------------------------------------------- Redundant Internal Coordinates (Angstroem and degrees) Definition Value dE/dq Step New-Value ---------------------------------------------------------------------------- 1. B(C 1,N 0) 1.4072 0.000076 -0.0004 1.4069 2. B(N 2,C 1) 1.3965 0.000035 -0.0002 1.3962 3. B(C 3,N 0) 1.4171 0.000061 -0.0001 1.4170 4. B(C 4,C 3) 1.4450 0.000028 -0.0002 1.4449 5. B(C 5,C 4) 1.3973 0.000006 -0.0001 1.3973 6. B(C 5,N 2) 1.3764 0.000022 -0.0001 1.3763 7. B(N 6,C 4) 1.3860 -0.000044 -0.0000 1.3860 8. B(C 7,N 6) 1.3666 -0.000009 -0.0000 1.3666 9. B(N 8,C 7) 1.3362 0.000034 -0.0001 1.3361 10. B(N 8,C 5) 1.3581 -0.000046 -0.0000 1.3580 11. B(H 9,N 0) 1.0240 -0.000018 0.0000 1.0240 12. B(O 10,C 1) 1.2210 -0.000128 0.0002 1.2213 13. B(O 11,C 3) 1.2291 -0.000133 0.0002 1.2293 14. B(C 12,N 6) 1.4534 -0.000019 0.0002 1.4536 15. B(H 13,C 12) 1.1056 -0.000034 0.0002 1.1057 16. B(H 14,C 7) 1.0983 -0.000007 0.0000 1.0984 17. B(H 15,C 12) 1.1054 -0.000019 -0.0003 1.1051 18. B(H 16,C 12) 1.1086 -0.000011 -0.0000 1.1085 19. B(H 17,N 2) 1.0213 -0.000009 0.0000 1.0213 20. A(C 1,N 0,C 3) 130.47 -0.000084 0.02 130.48 21. A(C 1,N 0,H 9) 114.03 0.000043 -0.01 114.02 22. A(C 3,N 0,H 9) 115.51 0.000041 -0.01 115.50 23. A(N 2,C 1,O 10) 123.33 -0.000034 -0.00 123.33 24. A(N 0,C 1,O 10) 122.84 -0.000061 0.01 122.85 25. A(N 0,C 1,N 2) 113.82 0.000096 -0.03 113.79 26. A(C 1,N 2,H 17) 117.13 0.000081 -0.02 117.10 27. A(C 5,N 2,H 17) 121.02 0.000011 0.01 121.04 28. A(C 1,N 2,C 5) 121.85 -0.000093 0.02 121.86 29. A(N 0,C 3,C 4) 109.65 0.000020 -0.00 109.65 30. A(C 4,C 3,O 11) 128.30 0.000035 -0.01 128.29 31. A(N 0,C 3,O 11) 122.05 -0.000056 0.01 122.07 32. A(C 3,C 4,N 6) 131.79 0.000009 -0.00 131.79 33. A(C 3,C 4,C 5) 123.30 -0.000003 -0.01 123.29 34. A(C 5,C 4,N 6) 104.91 -0.000006 0.00 104.91 35. A(N 2,C 5,C 4) 120.91 0.000064 -0.01 120.90 36. A(C 4,C 5,N 8) 111.91 -0.000017 0.01 111.91 37. A(N 2,C 5,N 8) 127.18 -0.000047 0.01 127.18 38. A(C 7,N 6,C 12) 128.12 -0.000039 0.02 128.15 39. A(C 4,N 6,C 12) 125.98 -0.000010 -0.00 125.97 40. A(C 4,N 6,C 7) 105.85 0.000048 -0.02 105.83 41. A(N 6,C 7,N 8) 113.62 -0.000071 0.02 113.64 42. A(N 8,C 7,H 14) 124.96 0.000028 0.01 124.96 43. A(N 6,C 7,H 14) 121.42 0.000042 -0.03 121.40 44. A(C 5,N 8,C 7) 103.71 0.000045 -0.01 103.70 45. A(H 15,C 12,H 16) 107.88 0.000079 -0.03 107.85 46. A(H 13,C 12,H 16) 109.39 0.000026 -0.00 109.39 47. A(N 6,C 12,H 16) 110.76 -0.000080 0.01 110.77 48. A(H 13,C 12,H 15) 110.06 0.000013 0.01 110.07 49. A(N 6,C 12,H 15) 109.68 -0.000047 0.01 109.68 50. A(N 6,C 12,H 13) 109.06 0.000009 0.01 109.06 51. D(N 2,C 1,N 0,C 3) 0.12 0.000025 -0.26 -0.14 52. D(N 2,C 1,N 0,H 9) -179.58 -0.000011 0.38 -179.20 53. D(O 10,C 1,N 0,H 9) 0.33 0.000019 0.25 0.58 54. D(O 10,C 1,N 0,C 3) -179.98 0.000055 -0.39 -180.37 55. D(H 17,N 2,C 1,N 0) -179.75 0.000071 -0.44 -180.19 56. D(C 5,N 2,C 1,N 0) -0.42 0.000007 0.02 -0.40 57. D(C 5,N 2,C 1,O 10) 179.67 -0.000023 0.15 179.82 58. D(H 17,N 2,C 1,O 10) 0.34 0.000041 -0.32 0.03 59. D(O 11,C 3,N 0,H 9) 0.41 0.000073 -0.40 0.01 60. D(O 11,C 3,N 0,C 1) -179.28 0.000036 0.25 -179.03 61. D(C 4,C 3,N 0,C 1) 0.36 -0.000074 0.50 0.86 62. D(C 4,C 3,N 0,H 9) -179.95 -0.000037 -0.15 -180.09 63. D(N 6,C 4,C 3,N 0) -179.52 0.000067 -0.12 -179.64 64. D(C 5,C 4,C 3,O 11) 179.03 -0.000022 -0.28 178.76 65. D(C 5,C 4,C 3,N 0) -0.58 0.000097 -0.55 -1.13 66. D(N 6,C 4,C 3,O 11) 0.09 -0.000052 0.15 0.24 67. D(N 8,C 5,C 4,N 6) -0.09 -0.000039 0.02 -0.06 68. D(N 2,C 5,C 4,N 6) 179.53 -0.000057 0.07 179.60 69. D(N 2,C 5,C 4,C 3) 0.35 -0.000081 0.40 0.75 70. D(N 8,C 5,N 2,H 17) -0.93 -0.000066 0.42 -0.50 71. D(N 8,C 5,N 2,C 1) 179.77 0.000001 -0.06 179.72 72. D(N 8,C 5,C 4,C 3) -179.27 -0.000063 0.36 -178.92 73. D(C 4,C 5,N 2,H 17) 179.52 -0.000046 0.37 179.88 74. D(C 4,C 5,N 2,C 1) 0.21 0.000021 -0.11 0.11 75. D(C 12,N 6,C 4,C 5) 177.87 0.000052 -0.05 177.82 76. D(C 12,N 6,C 4,C 3) -3.04 0.000079 -0.42 -3.47 77. D(C 7,N 6,C 4,C 5) 0.25 0.000090 -0.10 0.15 78. D(C 7,N 6,C 4,C 3) 179.34 0.000116 -0.47 178.87 79. D(H 14,C 7,N 6,C 4) 179.99 -0.000016 -0.07 179.93 80. D(N 8,C 7,N 6,C 12) -177.91 -0.000080 0.09 -177.81 81. D(N 8,C 7,N 6,C 4) -0.36 -0.000117 0.13 -0.22 82. D(H 14,C 7,N 6,C 12) 2.44 0.000022 -0.11 2.34 83. D(C 5,N 8,C 7,H 14) 179.93 -0.000015 0.08 180.01 84. D(C 5,N 8,C 7,N 6) 0.30 0.000091 -0.12 0.18 85. D(C 7,N 8,C 5,C 4) -0.12 -0.000029 0.06 -0.06 86. D(C 7,N 8,C 5,N 2) -179.71 -0.000010 0.01 -179.70 87. D(H 16,C 12,N 6,C 4) -73.79 -0.000001 0.03 -73.76 88. D(H 15,C 12,N 6,C 7) -137.74 -0.000026 0.05 -137.68 89. D(H 15,C 12,N 6,C 4) 45.18 0.000017 0.00 45.18 90. D(H 13,C 12,N 6,C 7) -17.14 -0.000032 0.07 -17.07 91. D(H 13,C 12,N 6,C 4) 165.77 0.000011 0.02 165.80 ---------------------------------------------------------------------------- Geometry step timings: Preparation and reading OPT file: 0.000 s ( 0.007 %) Internal coordinates : 0.000 s ( 0.004 %) B/P matrices and projection : 0.027 s ( 2.580 %) Hessian update/contruction : 0.650 s (63.208 %) Making the step : 0.033 s ( 3.252 %) Converting the step to Cartesian: 0.000 s ( 0.016 %) Storing new data : 0.000 s ( 0.010 %) Checking convergence : 0.009 s ( 0.874 %) Final printing : 0.309 s (30.049 %) Total time : 1.029 s Time for energy+gradient : 24.765 s Time for complete geometry iter : 26.534 s ************************************************************* * GEOMETRY OPTIMIZATION CYCLE 9 * ************************************************************* --------------------------------- CARTESIAN COORDINATES (ANGSTROEM) --------------------------------- N 1.492013 0.633866 -0.172673 C 1.694471 -0.750074 -0.324414 N 0.519518 -1.501783 -0.261510 C 0.299659 1.372594 0.028220 C -0.826687 0.469695 0.089058 C -0.708791 -0.914622 -0.059642 N -2.183200 0.695653 0.261491 C -2.775631 -0.534785 0.210270 N -1.913688 -1.536746 0.014267 H 2.350159 1.189473 -0.231234 O 2.798096 -1.242998 -0.499136 O 0.299625 2.598112 0.124960 C -2.810230 1.984708 0.502480 H -3.900485 1.891364 0.343435 H -3.862103 -0.651794 0.321117 H -2.389386 2.738181 -0.187718 H -2.617578 2.327936 1.538800 H 0.608217 -2.513529 -0.368784 ---------------------------- CARTESIAN COORDINATES (A.U.) ---------------------------- NO LB ZA FRAG MASS X Y Z 0 N 7.0000 0 14.007 2.819496 1.197834 -0.326304 1 C 6.0000 0 12.011 3.202087 -1.417435 -0.613053 2 N 7.0000 0 14.007 0.981747 -2.837959 -0.494182 3 C 6.0000 0 12.011 0.566273 2.593828 0.053329 4 C 6.0000 0 12.011 -1.562213 0.887595 0.168294 5 C 6.0000 0 12.011 -1.339422 -1.728385 -0.112707 6 N 7.0000 0 14.007 -4.125650 1.314594 0.494147 7 C 6.0000 0 12.011 -5.245182 -1.010597 0.397353 8 N 7.0000 0 14.007 -3.616346 -2.904029 0.026961 9 H 1.0000 0 1.008 4.441157 2.247778 -0.436969 10 O 8.0000 0 15.999 5.287636 -2.348926 -0.943230 11 O 8.0000 0 15.999 0.566209 4.909721 0.236140 12 C 6.0000 0 12.011 -5.310564 3.750554 0.949549 13 H 1.0000 0 1.008 -7.370848 3.574161 0.648998 14 H 1.0000 0 1.008 -7.298317 -1.231713 0.606823 15 H 1.0000 0 1.008 -4.515285 5.174413 -0.354735 16 H 1.0000 0 1.008 -4.946506 4.399162 2.907910 17 H 1.0000 0 1.008 1.149364 -4.749881 -0.696901 -------------------------------- INTERNAL COORDINATES (ANGSTROEM) -------------------------------- N 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 1.406878262764 0.00000000 0.00000000 N 2 1 0 1.396258669480 113.80594135 0.00000000 C 1 2 3 1.416963655413 130.48372938 359.85608150 C 4 1 2 1.444847486089 109.64337940 0.86187842 C 3 2 1 1.376318711319 121.86599069 359.59826544 N 5 4 1 1.385971502467 131.78593890 180.36350620 C 7 5 4 1.366592656960 105.83350674 178.86987796 N 8 7 5 1.336146741946 113.64193305 359.78130124 H 1 2 3 1.023983700953 114.01518691 180.80197877 O 2 1 3 1.221265927884 122.85473990 179.77827949 O 4 1 2 1.229330175670 122.06689799 180.96947215 C 7 5 4 1.453582854860 125.97305280 356.53132107 H 13 7 5 1.105741339306 109.06365241 165.79545663 H 8 7 5 1.098362595396 121.39603931 179.93308138 H 13 7 5 1.105081191260 109.68380146 45.17899841 H 13 7 5 1.108548403106 110.76864780 286.23826127 H 3 2 1 1.021275840318 117.09917604 179.80980437 --------------------------- INTERNAL COORDINATES (A.U.) --------------------------- N 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 2.658614620391 0.00000000 0.00000000 N 2 1 0 2.638546497431 113.80594135 0.00000000 C 1 2 3 2.677673250451 130.48372938 359.85608150 C 4 1 2 2.730366053993 109.64337940 0.86187842 C 3 2 1 2.600865437384 121.86599069 359.59826544 N 5 4 1 2.619106569082 131.78593890 180.36350620 C 7 5 4 2.582485858283 105.83350674 178.86987796 N 8 7 5 2.524951417008 113.64193305 359.78130124 H 1 2 3 1.935048760400 114.01518691 180.80197877 O 2 1 3 2.307858140389 122.85473990 179.77827949 O 4 1 2 2.323097360182 122.06689799 180.96947215 C 7 5 4 2.746873508648 125.97305280 356.53132107 H 13 7 5 2.089548306244 109.06365241 165.79545663 H 8 7 5 2.075604501041 121.39603931 179.93308138 H 13 7 5 2.088300807229 109.68380146 45.17899841 H 13 7 5 2.094852888067 110.76864780 286.23826127 H 3 2 1 1.929931645391 117.09917604 179.80980437 ------------------------------------------------------------------------------ ___ / \ - 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 ... 18 Number of basis functions ... 198 Number of shells ... 90 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 ... 654 # of shells in Aux-J ... 210 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 = 90 => 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 ... 4095 Shell pairs after pre-screening ... 3636 Total number of primitive shell pairs ... 15399 Primitive shell pairs kept ... 9569 la=0 lb=0: 1030 shell pairs la=1 lb=0: 1299 shell pairs la=1 lb=1: 427 shell pairs la=2 lb=0: 488 shell pairs la=2 lb=1: 322 shell pairs la=2 lb=2: 70 shell pairs Checking whether 4 symmetric matrices of dimension 198 fit in memory :Max Core in MB = 4096.00 MB in use = 8.37 MB left = 4087.63 MB needed = 0.60 Data fit in memory = YES Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.0 sec) Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 694.507919796563 Eh Diagonalization of the overlap matrix: Smallest eigenvalue ... 7.350e-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 ... 91527 Total number of batches ... 1441 Average number of points per batch ... 63 Average number of grid points per atom ... 5085 Grids setup in 1.0 sec Initializing property integral containers ... done ( 0.0 sec) SHARK setup successfully completed in 1.6 seconds Maximum memory used throughout the entire STARTUP-calculation: 38.5 MB Occupation numbers will be reassigned to an Aufbau configuration **** ENERGY FILE WAS UPDATED (orca.en.tmp) **** Finished Guess after 0.8 sec Maximum memory used throughout the entire GUESS-calculation: 14.0 MB ----------------------------------------D-I-I-S-------------------------------------------- Iteration Energy (Eh) Delta-E RMSDP MaxDP DIISErr Damp Time(sec) ------------------------------------------------------------------------------------------- *** Starting incremental Fock matrix formation *** 1 -600.6660981896759495 0.00e+00 4.70e-05 1.18e-03 3.35e-03 0.700 2.8 *** Initializing SOSCF *** ---------------------------------------S-O-S-C-F-------------------------------------- Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec) -------------------------------------------------------------------------------------- 2 -600.6661092224728691 -1.10e-05 1.40e-04 3.59e-03 2.36e-03 1.2 *** Restarting incremental Fock matrix formation *** 3 -600.6661372258442952 -2.80e-05 1.93e-05 5.86e-04 6.39e-05 2.2 4 -600.6661375054770815 -2.80e-07 1.05e-05 2.14e-04 3.87e-05 1.0 5 -600.6661373159302002 1.90e-07 9.43e-06 2.21e-04 8.60e-05 1.1 6 -600.6661375533453793 -2.37e-07 2.60e-06 5.89e-05 1.23e-05 1.2 7 -600.6661375394485276 1.39e-08 1.81e-06 4.60e-05 2.93e-05 1.3 8 -600.6661375548153501 -1.54e-08 7.41e-07 1.67e-05 2.90e-06 1.2 9 -600.6661375539740675 8.41e-10 4.52e-07 1.37e-05 5.70e-06 1.1 **** Energy Check signals convergence **** ***************************************************** * SUCCESS * * SCF CONVERGED AFTER 9 CYCLES * ***************************************************** **** ENERGY FILE WAS UPDATED (orca.en.tmp) **** ---------------- TOTAL SCF ENERGY ---------------- Total Energy : -600.66613755600156 Eh -16344.95656 eV Components: Nuclear Repulsion : 694.50791979656310 Eh 18898.52128 eV Electronic Energy : -1295.17405735256466 Eh -35243.47784 eV One Electron Energy: -2195.14661116477100 Eh -59732.97606 eV Two Electron Energy: 899.97255381220634 Eh 24489.49821 eV Virial components: Potential Energy : -1195.82675074451822 Eh -32540.10019 eV Kinetic Energy : 595.16061318851666 Eh 16195.14363 eV Virial Ratio : 2.00925048507157 DFT components: N(Alpha) : 43.000021115221 electrons N(Beta) : 43.000021115221 electrons N(Total) : 86.000042230441 electrons E(X) : -75.951562719793 Eh E(C) : -2.945202276268 Eh E(XC) : -78.896764996061 Eh --------------- SCF CONVERGENCE --------------- Last Energy change ... -8.4128e-10 Tolerance : 1.0000e-08 Last MAX-Density change ... 1.3684e-05 Tolerance : 1.0000e-07 Last RMS-Density change ... 4.5178e-07 Tolerance : 5.0000e-09 Last DIIS Error ... 2.3596e-03 Tolerance : 5.0000e-07 Last Orbital Gradient ... 5.6971e-06 Tolerance : 1.0000e-05 Last Orbital Rotation ... 8.5152e-06 Tolerance : 1.0000e-05 Total SCF time: 0 days 0 hours 0 min 14 sec Finished LeanSCF after 15.0 sec Maximum memory used throughout the entire LEANSCF-calculation: 21.6 MB ------------------------------------------------------------------------------- DFT DISPERSION CORRECTION DFTD4 V3.4.0 ------------------------------------------------------------------------------- ------------------------- ---------------- Dispersion correction -0.021570120 ------------------------- ---------------- ------------------------- -------------------- FINAL SINGLE POINT ENERGY -600.687707676120 ------------------------- -------------------- ------------------------------------------------------------------------------ ORCA SCF GRADIENT CALCULATION ------------------------------------------------------------------------------ Nuc. rep. gradient (SHARK) ... done ( 0.0 sec) HCore & Overlap gradient (SHARK) ... done ( 0.3 sec) Split-RIJ-J gradient (SHARK) ... done ( 1.7 sec) XC gradient ... done ( 7.0 sec) Dispersion correction ... done ( 0.0 sec) ------------------- DISPERSION GRADIENT ------------------- 1 N : 0.000310672 0.000111218 -0.000024531 2 C : 0.000383719 -0.000164027 -0.000059048 3 N : 0.000216139 -0.000296181 -0.000052940 4 C : 0.000263007 0.000353557 -0.000002375 5 C : -0.000225855 -0.000065988 0.000017667 6 C : -0.000464903 -0.000147901 0.000038653 7 N : -0.000332634 -0.000011732 0.000036353 8 C : 0.000060643 -0.000152269 -0.000022562 9 N : -0.000289608 -0.000375519 -0.000004431 10 H : 0.000158639 0.000086129 -0.000011547 11 O : 0.000343849 -0.000160753 -0.000054550 12 O : 0.000236850 0.000464108 0.000004605 13 C : -0.000384702 0.000356540 0.000089807 14 H : -0.000077356 0.000074327 0.000010750 15 H : -0.000087704 -0.000060058 0.000003019 16 H : -0.000080227 0.000099277 -0.000003046 17 H : -0.000086757 0.000088859 0.000059666 18 H : 0.000056227 -0.000199586 -0.000025489 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 ... 0.0014541092 RMS gradient ... 0.0001978792 MAX gradient ... 0.0004649031 ------------------ CARTESIAN GRADIENT ------------------ 1 N : 0.000006324 -0.000185707 0.000063553 2 C : -0.000250970 0.000121485 0.000385190 3 N : 0.000003317 0.000080236 -0.000234107 4 C : -0.000092397 -0.000146221 -0.000232689 5 C : -0.000036709 -0.000018874 -0.000082841 6 C : -0.000016683 0.000051982 0.000079315 7 N : 0.000119506 -0.000101874 0.000108779 8 C : 0.000116969 -0.000041502 -0.000076568 9 N : 0.000071917 0.000036150 0.000012856 10 H : -0.000011555 -0.000002746 -0.000092797 11 O : 0.000152103 -0.000063115 -0.000095844 12 O : 0.000008140 0.000115693 0.000128841 13 C : 0.000071131 0.000281176 -0.000082479 14 H : -0.000066619 0.000009559 -0.000027400 15 H : -0.000013368 0.000022388 0.000009982 16 H : -0.000081514 -0.000157661 0.000144942 17 H : 0.000017706 -0.000006743 -0.000033501 18 H : 0.000002703 0.000005773 0.000024769 Difference to translation invariance: : 0.0000000000 -0.0000000000 0.0000000000 Difference to rotation invariance: : 0.0000070130 -0.0000347858 -0.0002127624 Norm of the Cartesian gradient ... 0.0008479248 RMS gradient ... 0.0001153880 MAX gradient ... 0.0003851896 ------- TIMINGS ------- Total SCF gradient time .... 9.082 sec Densities .... 0.001 sec ( 0.0%) One electron gradient .... 0.318 sec ( 3.5%) RI-J Coulomb gradient .... 1.715 sec ( 18.9%) XC gradient .... 7.020 sec ( 77.3%) Maximum memory used throughout the entire SCFGRAD-calculation: 33.8 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 .... 18 Number of internal coordinates .... 91 Current Energy .... -600.687707676 Eh Current gradient norm .... 0.000847925 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 .... 0.999947266 Lowest eigenvalues of augmented Hessian: -0.000002383 0.004975748 0.011533884 0.017439562 0.018033637 Length of the computed step .... 0.010270123 The final length of the internal step .... 0.010270123 Converting the step to Cartesian space: Initial RMS(Int)= 0.0010766014 Transforming coordinates: Iter 0: RMS(Cart)= 0.0012110812 RMS(Int)= 0.0010757461 done Storing new coordinates .... done The predicted energy change is .... -0.000001192 Previously predicted energy change .... -0.000004112 Actually observed energy change .... -0.000003052 Ratio of predicted to observed change .... 0.742336525 New trust radius .... 0.700000000 .--------------------. ----------------------|Geometry convergence|------------------------- Item value Tolerance Converged --------------------------------------------------------------------- Energy change -0.0000030523 0.0000050000 YES RMS gradient 0.0000565904 0.0001000000 YES MAX gradient 0.0002309295 0.0003000000 YES RMS step 0.0010766014 0.0020000000 YES MAX step 0.0038012373 0.0040000000 YES ------------------------------------------------------------------------- ........................................................ Max(Bonds) 0.0004 Max(Angles) 0.01 Max(Dihed) 0.22 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) 1.4069 -0.000160 0.0001 1.4070 2. B(N 2,C 1) 1.3963 -0.000136 0.0001 1.3964 3. B(C 3,N 0) 1.4170 0.000001 -0.0000 1.4169 4. B(C 4,C 3) 1.4448 -0.000110 0.0001 1.4449 5. B(C 5,C 4) 1.3973 -0.000071 0.0001 1.3973 6. B(C 5,N 2) 1.3763 -0.000074 0.0001 1.3764 7. B(N 6,C 4) 1.3860 -0.000100 0.0001 1.3860 8. B(C 7,N 6) 1.3666 -0.000021 0.0000 1.3666 9. B(N 8,C 7) 1.3361 -0.000048 0.0000 1.3362 10. B(N 8,C 5) 1.3580 -0.000114 0.0001 1.3581 11. B(H 9,N 0) 1.0240 -0.000005 -0.0000 1.0240 12. B(O 10,C 1) 1.2213 0.000177 -0.0001 1.2212 13. B(O 11,C 3) 1.2293 0.000126 -0.0000 1.2293 14. B(C 12,N 6) 1.4536 0.000134 -0.0001 1.4535 15. B(H 13,C 12) 1.1057 0.000070 -0.0001 1.1057 16. B(H 14,C 7) 1.0984 0.000011 -0.0000 1.0983 17. B(H 15,C 12) 1.1051 -0.000231 0.0004 1.1054 18. B(H 16,C 12) 1.1085 -0.000031 0.0000 1.1086 19. B(H 17,N 2) 1.0213 -0.000009 0.0000 1.0213 20. A(C 1,N 0,C 3) 130.48 0.000027 -0.00 130.48 21. A(C 1,N 0,H 9) 114.02 -0.000019 0.00 114.02 22. A(C 3,N 0,H 9) 115.50 -0.000008 0.00 115.50 23. A(N 2,C 1,O 10) 123.34 0.000004 -0.00 123.34 24. A(N 0,C 1,O 10) 122.85 -0.000008 0.00 122.86 25. A(N 0,C 1,N 2) 113.81 0.000003 0.01 113.82 26. A(C 1,N 2,H 17) 117.10 0.000002 -0.01 117.09 27. A(C 5,N 2,H 17) 121.03 0.000008 -0.00 121.03 28. A(C 1,N 2,C 5) 121.87 -0.000010 0.01 121.88 29. A(N 0,C 3,C 4) 109.64 -0.000027 0.00 109.65 30. A(C 4,C 3,O 11) 128.29 0.000004 -0.00 128.29 31. A(N 0,C 3,O 11) 122.07 0.000023 -0.00 122.06 32. A(C 3,C 4,N 6) 131.79 -0.000006 -0.00 131.79 33. A(C 3,C 4,C 5) 123.29 -0.000021 0.00 123.29 34. A(C 5,C 4,N 6) 104.91 0.000028 -0.00 104.91 35. A(N 2,C 5,C 4) 120.90 0.000027 0.00 120.91 36. A(C 4,C 5,N 8) 111.91 0.000023 -0.00 111.91 37. A(N 2,C 5,N 8) 127.18 -0.000050 0.00 127.18 38. A(C 7,N 6,C 12) 128.15 0.000040 0.00 128.15 39. A(C 4,N 6,C 12) 125.97 0.000011 -0.01 125.97 40. A(C 4,N 6,C 7) 105.83 -0.000050 0.00 105.84 41. A(N 6,C 7,N 8) 113.64 0.000031 -0.00 113.64 42. A(N 8,C 7,H 14) 124.96 0.000007 0.00 124.97 43. A(N 6,C 7,H 14) 121.40 -0.000038 -0.00 121.40 44. A(C 5,N 8,C 7) 103.70 -0.000032 0.00 103.70 45. A(H 15,C 12,H 16) 107.85 -0.000009 0.00 107.86 46. A(H 13,C 12,H 16) 109.39 0.000022 -0.00 109.38 47. A(N 6,C 12,H 16) 110.77 -0.000013 -0.00 110.77 48. A(H 13,C 12,H 15) 110.07 -0.000008 0.01 110.08 49. A(N 6,C 12,H 15) 109.68 -0.000016 -0.00 109.68 50. A(N 6,C 12,H 13) 109.06 0.000024 -0.00 109.06 51. D(N 2,C 1,N 0,C 3) -0.14 0.000048 -0.18 -0.33 52. D(N 2,C 1,N 0,H 9) -179.20 0.000076 -0.14 -179.34 53. D(O 10,C 1,N 0,H 9) 0.58 -0.000017 0.02 0.60 54. D(O 10,C 1,N 0,C 3) 179.63 -0.000046 -0.02 179.61 55. D(H 17,N 2,C 1,N 0) 179.81 -0.000026 0.00 179.81 56. D(C 5,N 2,C 1,N 0) -0.40 -0.000086 0.22 -0.19 57. D(C 5,N 2,C 1,O 10) 179.82 0.000008 0.06 179.88 58. D(H 17,N 2,C 1,O 10) 0.03 0.000068 -0.16 -0.12 59. D(O 11,C 3,N 0,H 9) 0.01 -0.000094 0.17 0.18 60. D(O 11,C 3,N 0,C 1) -179.03 -0.000065 0.22 -178.81 61. D(C 4,C 3,N 0,C 1) 0.86 0.000015 0.06 0.93 62. D(C 4,C 3,N 0,H 9) 179.90 -0.000014 0.02 179.92 63. D(N 6,C 4,C 3,N 0) -179.64 -0.000063 0.12 -179.51 64. D(C 5,C 4,C 3,O 11) 178.76 0.000043 -0.15 178.61 65. D(C 5,C 4,C 3,N 0) -1.13 -0.000044 0.01 -1.11 66. D(N 6,C 4,C 3,O 11) 0.25 0.000024 -0.04 0.21 67. D(N 8,C 5,C 4,N 6) -0.06 0.000026 -0.03 -0.09 68. D(N 2,C 5,C 4,N 6) 179.60 0.000024 -0.04 179.57 69. D(N 2,C 5,C 4,C 3) 0.75 0.000009 0.05 0.80 70. D(N 8,C 5,N 2,H 17) -0.50 -0.000001 0.04 -0.46 71. D(N 8,C 5,N 2,C 1) 179.72 0.000061 -0.17 179.55 72. D(N 8,C 5,C 4,C 3) -178.91 0.000011 0.06 -178.85 73. D(C 4,C 5,N 2,H 17) 179.89 0.000001 0.05 179.94 74. D(C 4,C 5,N 2,C 1) 0.11 0.000063 -0.17 -0.06 75. D(C 12,N 6,C 4,C 5) 177.82 -0.000005 -0.01 177.81 76. D(C 12,N 6,C 4,C 3) -3.47 0.000011 -0.10 -3.57 77. D(C 7,N 6,C 4,C 5) 0.16 -0.000029 0.01 0.17 78. D(C 7,N 6,C 4,C 3) 178.87 -0.000013 -0.09 178.78 79. D(H 14,C 7,N 6,C 4) 179.93 0.000008 -0.01 179.92 80. D(N 8,C 7,N 6,C 12) -177.81 0.000001 0.03 -177.78 81. D(N 8,C 7,N 6,C 4) -0.22 0.000024 0.02 -0.20 82. D(H 14,C 7,N 6,C 12) 2.34 -0.000015 -0.00 2.34 83. D(C 5,N 8,C 7,H 14) -179.98 0.000008 -0.00 -179.99 84. D(C 5,N 8,C 7,N 6) 0.18 -0.000008 -0.03 0.14 85. D(C 7,N 8,C 5,C 4) -0.06 -0.000011 0.04 -0.03 86. D(C 7,N 8,C 5,N 2) -179.70 -0.000010 0.05 -179.66 87. D(H 16,C 12,N 6,C 4) -73.76 0.000014 0.01 -73.75 88. D(H 15,C 12,N 6,C 7) -137.68 0.000011 -0.00 -137.68 89. D(H 15,C 12,N 6,C 4) 45.18 -0.000015 0.01 45.19 90. D(H 13,C 12,N 6,C 7) -17.07 0.000006 0.00 -17.06 91. D(H 13,C 12,N 6,C 4) 165.80 -0.000020 0.02 165.82 ---------------------------------------------------------------------------- Geometry step timings: Preparation and reading OPT file: 0.000 s ( 0.080 %) Internal coordinates : 0.000 s ( 0.084 %) B/P matrices and projection : 0.001 s ( 2.007 %) Hessian update/contruction : 0.045 s (94.275 %) Making the step : 0.001 s ( 1.712 %) Converting the step to Cartesian: 0.000 s ( 0.205 %) Storing new data : 0.000 s ( 0.098 %) Checking convergence : 0.000 s ( 0.126 %) Final printing : 0.001 s ( 1.412 %) Total time : 0.048 s ******************************************************* *** FINAL ENERGY EVALUATION AT THE STATIONARY POINT *** *** (AFTER 9 CYCLES) *** ******************************************************* --------------------------------- CARTESIAN COORDINATES (ANGSTROEM) --------------------------------- N 1.492144 0.633965 -0.172402 C 1.694399 -0.749938 -0.325851 N 0.519691 -1.501989 -0.260023 C 0.299834 1.372532 0.029334 C -0.826532 0.469549 0.090559 C -0.708697 -0.914800 -0.058410 N -2.183261 0.695608 0.261678 C -2.775851 -0.534745 0.209720 N -1.913774 -1.536828 0.014788 H 2.350254 1.189629 -0.230906 O 2.797852 -1.242797 -0.501434 O 0.299506 2.598192 0.123719 C -2.810243 1.984654 0.502482 H -3.900317 1.891443 0.342635 H -3.862411 -0.651601 0.319703 H -2.388567 2.738450 -0.187437 H -2.618388 2.327565 1.539096 H 0.608340 -2.513636 -0.368265 ---------------------------- CARTESIAN COORDINATES (A.U.) ---------------------------- NO LB ZA FRAG MASS X Y Z 0 N 7.0000 0 14.007 2.819744 1.198020 -0.325792 1 C 6.0000 0 12.011 3.201950 -1.417178 -0.615769 2 N 7.0000 0 14.007 0.982074 -2.838347 -0.491373 3 C 6.0000 0 12.011 0.566604 2.593709 0.055433 4 C 6.0000 0 12.011 -1.561920 0.887319 0.171133 5 C 6.0000 0 12.011 -1.339242 -1.728721 -0.110378 6 N 7.0000 0 14.007 -4.125765 1.314509 0.494500 7 C 6.0000 0 12.011 -5.245597 -1.010522 0.396313 8 N 7.0000 0 14.007 -3.616508 -2.904185 0.027945 9 H 1.0000 0 1.008 4.441337 2.248073 -0.436349 10 O 8.0000 0 15.999 5.287173 -2.348547 -0.947572 11 O 8.0000 0 15.999 0.565985 4.909872 0.233794 12 C 6.0000 0 12.011 -5.310589 3.750453 0.949553 13 H 1.0000 0 1.008 -7.370531 3.574309 0.647486 14 H 1.0000 0 1.008 -7.298900 -1.231347 0.604151 15 H 1.0000 0 1.008 -4.513738 5.174920 -0.354204 16 H 1.0000 0 1.008 -4.948036 4.398461 2.908471 17 H 1.0000 0 1.008 1.149596 -4.750085 -0.695919 -------------------------------- INTERNAL COORDINATES (ANGSTROEM) -------------------------------- N 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 1.406997118779 0.00000000 0.00000000 N 2 1 0 1.396370937644 113.80738513 0.00000000 C 1 2 3 1.416962353265 130.47852626 359.67858858 C 4 1 2 1.444931348482 109.64777709 0.92835337 C 3 2 1 1.376362985035 121.86701143 359.81631644 N 5 4 1 1.386036408017 131.78616014 180.48237653 C 7 5 4 1.366613100860 105.83814592 178.78265118 N 8 7 5 1.336168265697 113.63901607 359.79764020 H 1 2 3 1.023981628467 114.01956017 180.66702516 O 2 1 3 1.221207301725 122.85592267 179.93768494 O 4 1 2 1.229289455276 122.06284212 181.18422761 C 7 5 4 1.453524568992 125.96754867 356.42995991 H 13 7 5 1.105667979128 109.05978405 165.81562699 H 8 7 5 1.098346786134 121.39555971 179.91911537 H 13 7 5 1.105443240378 109.68174159 45.19407920 H 13 7 5 1.108587425939 110.76782739 286.25013036 H 3 2 1 1.021276848570 117.09568741 179.81643748 --------------------------- INTERNAL COORDINATES (A.U.) --------------------------- N 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 2.658839225708 0.00000000 0.00000000 N 2 1 0 2.638758653513 113.80738513 0.00000000 C 1 2 3 2.677670789748 130.47852626 359.67858858 C 4 1 2 2.730524530948 109.64777709 0.92835337 C 3 2 1 2.600949102583 121.86701143 359.81631644 N 5 4 1 2.619229222797 131.78616014 180.48237653 C 7 5 4 2.582524491655 105.83814592 178.78265118 N 8 7 5 2.524992091004 113.63901607 359.79764020 H 1 2 3 1.935044843969 114.01956017 180.66702516 O 2 1 3 2.307747353005 122.85592267 179.93768494 O 4 1 2 2.323020409788 122.06284212 181.18422761 C 7 5 4 2.746763364320 125.96754867 356.42995991 H 13 7 5 2.089409675599 109.05978405 165.81562699 H 8 7 5 2.075574625866 121.39555971 179.91911537 H 13 7 5 2.088984980909 109.68174159 45.19407920 H 13 7 5 2.094926630533 110.76782739 286.25013036 H 3 2 1 1.929933550712 117.09568741 179.81643748 --------------------- BASIS SET INFORMATION --------------------- There are 4 groups of distinct atoms Group 1 Type N : 7s4p1d contracted to 3s2p1d pattern {511/31/1} Group 2 Type C : 7s4p1d contracted to 3s2p1d pattern {511/31/1} Group 3 Type H : 4s1p contracted to 2s1p pattern {31/1} Group 4 Type O : 7s4p1d contracted to 3s2p1d pattern {511/31/1} Atom 0N basis set group => 1 Atom 1C basis set group => 2 Atom 2N basis set group => 1 Atom 3C basis set group => 2 Atom 4C basis set group => 2 Atom 5C basis set group => 2 Atom 6N basis set group => 1 Atom 7C basis set group => 2 Atom 8N basis set group => 1 Atom 9H basis set group => 3 Atom 10O basis set group => 4 Atom 11O basis set group => 4 Atom 12C basis set group => 2 Atom 13H basis set group => 3 Atom 14H basis set group => 3 Atom 15H basis set group => 3 Atom 16H basis set group => 3 Atom 17H basis set group => 3 --------------------------------- AUXILIARY/J BASIS SET INFORMATION --------------------------------- There are 4 groups of distinct atoms Group 1 Type N : 12s5p4d2f1g contracted to 6s4p3d1f1g pattern {711111/2111/211/2/1} Group 2 Type C : 12s5p4d2f1g contracted to 6s4p3d1f1g pattern {711111/2111/211/2/1} Group 3 Type H : 5s2p1d contracted to 3s1p1d pattern {311/2/1} Group 4 Type O : 12s5p4d2f1g contracted to 6s4p3d1f1g pattern {711111/2111/211/2/1} Atom 0N basis set group => 1 Atom 1C basis set group => 2 Atom 2N basis set group => 1 Atom 3C basis set group => 2 Atom 4C basis set group => 2 Atom 5C basis set group => 2 Atom 6N basis set group => 1 Atom 7C basis set group => 2 Atom 8N basis set group => 1 Atom 9H basis set group => 3 Atom 10O basis set group => 4 Atom 11O basis set group => 4 Atom 12C basis set group => 2 Atom 13H basis set group => 3 Atom 14H basis set group => 3 Atom 15H basis set group => 3 Atom 16H basis set group => 3 Atom 17H basis set group => 3 ------------------------------------------------------------------------------ ORCA STARTUP CALCULATIONS -- RI-GTO INTEGRALS CHOSEN -- ------------------------------------------------------------------------------ ------------------------------------------------------------------------------ ___ / \ - P O W E R E D B Y - / \ | | | _ _ __ _____ __ __ | | | | | | | / \ | _ \ | | / | \ \/ | | | | / \ | | | | | | / / / \ \ | |__| | / /\ \ | |_| | | |/ / | | | | __ | / /__\ \ | / | \ | | | | | | | | __ | | \ | |\ \ \ / | | | | | | | | | |\ \ | | \ \ \___/ |_| |_| |__| |__| |_| \__\ |__| \__/ - O R C A' S B I G F R I E N D - & - I N T E G R A L F E E D E R - v1 FN, 2020, v2 2021, v3 2022-2024 ------------------------------------------------------------------------------ ---------------------- SHARK INTEGRAL PACKAGE ---------------------- Number of atoms ... 18 Number of basis functions ... 198 Number of shells ... 90 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 ... 654 # of shells in Aux-J ... 210 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 = 90 => 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 ... 4095 Shell pairs after pre-screening ... 3636 Total number of primitive shell pairs ... 15399 Primitive shell pairs kept ... 9569 la=0 lb=0: 1030 shell pairs la=1 lb=0: 1299 shell pairs la=1 lb=1: 427 shell pairs la=2 lb=0: 488 shell pairs la=2 lb=1: 322 shell pairs la=2 lb=2: 70 shell pairs Checking whether 4 symmetric matrices of dimension 198 fit in memory :Max Core in MB = 4096.00 MB in use = 8.37 MB left = 4087.63 MB needed = 0.60 Data fit in memory = YES Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.0 sec) Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 694.490573882515 Eh Diagonalization of the overlap matrix: Smallest eigenvalue ... 7.354e-04 Time for diagonalization ... 0.004 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 ... 0.006 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 ... 91530 Total number of batches ... 1441 Average number of points per batch ... 63 Average number of grid points per atom ... 5085 Grids setup in 1.0 sec Initializing property integral containers ... done ( 0.0 sec) SHARK setup successfully completed in 1.1 seconds Maximum memory used throughout the entire STARTUP-calculation: 38.5 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 .... 654 General Settings: Integral files IntName .... orca Hartree-Fock type HFTyp .... RHF Total Charge Charge .... 0 Multiplicity Mult .... 1 Number of Electrons NEL .... 86 Basis Dimension Dim .... 198 Nuclear Repulsion ENuc .... 694.4905738825 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: 14.0 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 -600.6661322712164974 0.00e+00 3.90e-05 9.37e-04 7.54e-05 1.4 *** Restarting incremental Fock matrix formation *** 2 -600.6661387719831282 -6.50e-06 1.52e-05 3.33e-04 7.32e-05 1.9 3 -600.6661392196996303 -4.48e-07 1.09e-05 3.03e-04 5.26e-05 1.2 4 -600.6661389495724279 2.70e-07 8.62e-06 2.08e-04 1.16e-04 1.2 5 -600.6661392787317482 -3.29e-07 2.10e-06 4.73e-05 7.17e-06 1.2 6 -600.6661392681734242 1.06e-08 1.47e-06 3.67e-05 1.85e-05 1.1 7 -600.6661392790941818 -1.09e-08 9.15e-07 2.67e-05 4.22e-06 1.1 8 -600.6661392745426156 4.55e-09 5.53e-07 1.21e-05 7.14e-06 1.0 **** Energy Check signals convergence **** ***************************************************** * SUCCESS * * SCF CONVERGED AFTER 8 CYCLES * ***************************************************** **** ENERGY FILE WAS UPDATED (orca.en.tmp) **** ---------------- TOTAL SCF ENERGY ---------------- Total Energy : -600.66613927821038 Eh -16344.95661 eV Components: Nuclear Repulsion : 694.49057388251470 Eh 18898.04927 eV Electronic Energy : -1295.15671316072508 Eh -35243.00588 eV One Electron Energy: -2195.11242063938198 Eh -59732.04568 eV Two Electron Energy: 899.95570747865690 Eh 24489.03980 eV Virial components: Potential Energy : -1195.82548077860383 Eh -32540.06564 eV Kinetic Energy : 595.15934150039334 Eh 16195.10903 eV Virial Ratio : 2.00925264444969 DFT components: N(Alpha) : 43.000021046061 electrons N(Beta) : 43.000021046061 electrons N(Total) : 86.000042092123 electrons E(X) : -75.951252942798 Eh E(C) : -2.945180629848 Eh E(XC) : -78.896433572646 Eh --------------- SCF CONVERGENCE --------------- Last Energy change ... -4.5516e-09 Tolerance : 1.0000e-08 Last MAX-Density change ... 1.2081e-05 Tolerance : 1.0000e-07 Last RMS-Density change ... 5.5333e-07 Tolerance : 5.0000e-09 Last DIIS Error ... 9.2255e-04 Tolerance : 5.0000e-07 Last Orbital Gradient ... 7.1440e-06 Tolerance : 1.0000e-05 Last Orbital Rotation ... 1.2189e-05 Tolerance : 1.0000e-05 ---------------- ORBITAL ENERGIES ---------------- NO OCC E(Eh) E(eV) 0 2.0000 -18.739357 -509.9238 1 2.0000 -18.733895 -509.7752 2 2.0000 -14.085815 -383.2945 3 2.0000 -14.058222 -382.5437 4 2.0000 -14.047790 -382.2598 5 2.0000 -14.002070 -381.0157 6 2.0000 -10.033899 -273.0363 7 2.0000 -10.012674 -272.4587 8 2.0000 -9.978757 -271.5358 9 2.0000 -9.976401 -271.4717 10 2.0000 -9.962758 -271.1004 11 2.0000 -9.942508 -270.5494 12 2.0000 -0.974083 -26.5061 13 2.0000 -0.954934 -25.9851 14 2.0000 -0.940467 -25.5914 15 2.0000 -0.880279 -23.9536 16 2.0000 -0.838345 -22.8125 17 2.0000 -0.819049 -22.2875 18 2.0000 -0.711111 -19.3503 19 2.0000 -0.668325 -18.1860 20 2.0000 -0.611213 -16.6319 21 2.0000 -0.602975 -16.4078 22 2.0000 -0.580023 -15.7832 23 2.0000 -0.524673 -14.2771 24 2.0000 -0.509266 -13.8578 25 2.0000 -0.481437 -13.1006 26 2.0000 -0.453490 -12.3401 27 2.0000 -0.444831 -12.1045 28 2.0000 -0.420747 -11.4491 29 2.0000 -0.419158 -11.4059 30 2.0000 -0.408325 -11.1111 31 2.0000 -0.383285 -10.4297 32 2.0000 -0.376774 -10.2526 33 2.0000 -0.374476 -10.1900 34 2.0000 -0.367000 -9.9866 35 2.0000 -0.363701 -9.8968 36 2.0000 -0.301193 -8.1959 37 2.0000 -0.259656 -7.0656 38 2.0000 -0.257225 -6.9994 39 2.0000 -0.247441 -6.7332 40 2.0000 -0.244585 -6.6555 41 2.0000 -0.218792 -5.9536 42 2.0000 -0.202857 -5.5200 43 0.0000 -0.068899 -1.8748 44 0.0000 -0.017427 -0.4742 45 0.0000 -0.008535 -0.2322 46 0.0000 0.029817 0.8114 47 0.0000 0.037042 1.0080 48 0.0000 0.053929 1.4675 49 0.0000 0.061821 1.6822 50 0.0000 0.077834 2.1180 51 0.0000 0.084501 2.2994 52 0.0000 0.092706 2.5227 53 0.0000 0.111280 3.0281 *Only the first 10 virtual orbitals were printed. ******************************** * MULLIKEN POPULATION ANALYSIS * ******************************** ----------------------- MULLIKEN ATOMIC CHARGES ----------------------- 0 N : -0.159624 1 C : 0.137197 2 N : -0.083995 3 C : 0.147523 4 C : -0.081747 5 C : 0.030782 6 N : -0.200955 7 C : 0.122309 8 N : -0.131066 9 H : 0.147835 10 O : -0.192757 11 O : -0.184583 12 C : 0.080181 13 H : 0.048037 14 H : 0.031265 15 H : 0.076059 16 H : 0.067061 17 H : 0.146477 Sum of atomic charges: 0.0000000 -------------------------------- MULLIKEN REDUCED ORBITAL CHARGES -------------------------------- 0 N s : 3.401700 s : 3.401700 pz : 1.587800 p : 3.741455 px : 1.104707 py : 1.048948 dz2 : 0.002134 d : 0.016469 dxz : 0.001643 dyz : 0.002714 dx2y2 : 0.004795 dxy : 0.005182 1 C s : 2.989449 s : 2.989449 pz : 0.916725 p : 2.744606 px : 0.884036 py : 0.943845 dz2 : 0.008020 d : 0.128747 dxz : 0.025050 dyz : 0.015763 dx2y2 : 0.041404 dxy : 0.038510 2 N s : 3.359139 s : 3.359139 pz : 1.591425 p : 3.706394 px : 1.053292 py : 1.061677 dz2 : 0.002169 d : 0.018461 dxz : 0.004336 dyz : 0.001299 dx2y2 : 0.005469 dxy : 0.005188 3 C s : 2.984746 s : 2.984746 pz : 0.897974 p : 2.756760 px : 0.993612 py : 0.865175 dz2 : 0.006397 d : 0.110971 dxz : 0.009353 dyz : 0.025088 dx2y2 : 0.021658 dxy : 0.048475 4 C s : 3.112368 s : 3.112368 pz : 1.161284 p : 2.920930 px : 0.863970 py : 0.895676 dz2 : 0.004851 d : 0.048449 dxz : 0.010035 dyz : 0.005637 dx2y2 : 0.016098 dxy : 0.011827 5 C s : 3.024191 s : 3.024191 pz : 1.015401 p : 2.867881 px : 0.837210 py : 1.015270 dz2 : 0.005787 d : 0.077146 dxz : 0.016918 dyz : 0.009721 dx2y2 : 0.024138 dxy : 0.020582 6 N s : 3.419071 s : 3.419071 pz : 1.481696 p : 3.750711 px : 1.150882 py : 1.118133 dz2 : 0.002595 d : 0.031173 dxz : 0.006080 dyz : 0.005376 dx2y2 : 0.009004 dxy : 0.008118 7 C s : 3.109203 s : 3.109203 pz : 1.014641 p : 2.701536 px : 0.874272 py : 0.812624 dz2 : 0.004893 d : 0.066951 dxz : 0.005579 dyz : 0.014115 dx2y2 : 0.024745 dxy : 0.017618 8 N s : 3.528924 s : 3.528924 pz : 1.202769 p : 3.572920 px : 0.976983 py : 1.393169 dz2 : 0.003344 d : 0.029222 dxz : 0.004078 dyz : 0.005605 dx2y2 : 0.005693 dxy : 0.010501 9 H s : 0.810690 s : 0.810690 pz : 0.010146 p : 0.041474 px : 0.019700 py : 0.011628 10 O s : 3.730422 s : 3.730422 pz : 1.446255 p : 4.444843 px : 1.364854 py : 1.633734 dz2 : 0.002089 d : 0.017492 dxz : 0.004629 dyz : 0.001001 dx2y2 : 0.004756 dxy : 0.005017 11 O s : 3.718948 s : 3.718948 pz : 1.424356 p : 4.448802 px : 1.715939 py : 1.308507 dz2 : 0.001939 d : 0.016833 dxz : 0.000051 dyz : 0.005237 dx2y2 : 0.005825 dxy : 0.003782 12 C s : 3.009845 s : 3.009845 pz : 1.055630 p : 2.875333 px : 0.976794 py : 0.842909 dz2 : 0.007163 d : 0.034641 dxz : 0.002519 dyz : 0.009193 dx2y2 : 0.008426 dxy : 0.007339 13 H s : 0.929682 s : 0.929682 pz : 0.005517 p : 0.022281 px : 0.013478 py : 0.003286 14 H s : 0.946953 s : 0.946953 pz : 0.005279 p : 0.021782 px : 0.014542 py : 0.001961 15 H s : 0.901095 s : 0.901095 pz : 0.008535 p : 0.022846 px : 0.006364 py : 0.007946 16 H s : 0.910638 s : 0.910638 pz : 0.013034 p : 0.022301 px : 0.005004 py : 0.004263 17 H s : 0.810905 s : 0.810905 pz : 0.011129 p : 0.042619 px : 0.006136 py : 0.025354 ******************************* * LOEWDIN POPULATION ANALYSIS * ******************************* ---------------------- LOEWDIN ATOMIC CHARGES ---------------------- 0 N : 0.001288 1 C : 0.056400 2 N : 0.032858 3 C : 0.035630 4 C : -0.106197 5 C : 0.004564 6 N : 0.069785 7 C : 0.031012 8 N : -0.125986 9 H : 0.102034 10 O : -0.196393 11 O : -0.193607 12 C : 0.026595 13 H : 0.038256 14 H : 0.027306 15 H : 0.047231 16 H : 0.043385 17 H : 0.105839 ------------------------------- LOEWDIN REDUCED ORBITAL CHARGES ------------------------------- 0 N s : 3.087762 s : 3.087762 pz : 1.528436 p : 3.862956 px : 1.173196 py : 1.161324 dz2 : 0.005503 d : 0.047994 dxz : 0.003260 dyz : 0.005548 dx2y2 : 0.015479 dxy : 0.018205 1 C s : 2.812533 s : 2.812533 pz : 0.912406 p : 2.838572 px : 0.982079 py : 0.944086 dz2 : 0.017615 d : 0.292495 dxz : 0.049064 dyz : 0.032042 dx2y2 : 0.100551 dxy : 0.093224 2 N s : 3.053225 s : 3.053225 pz : 1.535456 p : 3.861287 px : 1.161303 py : 1.164529 dz2 : 0.004882 d : 0.052630 dxz : 0.008756 dyz : 0.002517 dx2y2 : 0.018921 dxy : 0.017554 3 C s : 2.833661 s : 2.833661 pz : 0.891578 p : 2.870033 px : 0.972295 py : 1.006160 dz2 : 0.015361 d : 0.260676 dxz : 0.019332 dyz : 0.048992 dx2y2 : 0.055019 dxy : 0.121972 4 C s : 2.847155 s : 2.847155 pz : 1.140322 p : 3.129953 px : 0.947298 py : 1.042333 dz2 : 0.011735 d : 0.129089 dxz : 0.020750 dyz : 0.011933 dx2y2 : 0.050715 dxy : 0.033957 5 C s : 2.823745 s : 2.823745 pz : 1.001357 p : 2.988472 px : 0.951159 py : 1.035956 dz2 : 0.012965 d : 0.183219 dxz : 0.032780 dyz : 0.020884 dx2y2 : 0.063310 dxy : 0.053280 6 N s : 3.064445 s : 3.064445 pz : 1.426571 p : 3.791864 px : 1.186676 py : 1.178617 dz2 : 0.005076 d : 0.073906 dxz : 0.012277 dyz : 0.009352 dx2y2 : 0.024888 dxy : 0.022313 7 C s : 2.861830 s : 2.861830 pz : 1.010530 p : 2.951746 px : 1.014919 py : 0.926297 dz2 : 0.010736 d : 0.155411 dxz : 0.008647 dyz : 0.029495 dx2y2 : 0.058859 dxy : 0.047674 8 N s : 3.249185 s : 3.249185 pz : 1.205773 p : 3.816328 px : 1.120326 py : 1.490229 dz2 : 0.006797 d : 0.060474 dxz : 0.009002 dyz : 0.006800 dx2y2 : 0.011808 dxy : 0.026066 9 H s : 0.778540 s : 0.778540 pz : 0.033490 p : 0.119426 px : 0.055005 py : 0.030931 10 O s : 3.554276 s : 3.554276 pz : 1.451547 p : 4.611400 px : 1.481385 py : 1.678468 dz2 : 0.004291 d : 0.030716 dxz : 0.006465 dyz : 0.001397 dx2y2 : 0.008850 dxy : 0.009713 11 O s : 3.557666 s : 3.557666 pz : 1.430645 p : 4.606308 px : 1.741824 py : 1.433838 dz2 : 0.004195 d : 0.029634 dxz : 0.000067 dyz : 0.006934 dx2y2 : 0.012604 dxy : 0.005834 12 C s : 2.843318 s : 2.843318 pz : 1.090305 p : 3.040993 px : 1.038344 py : 0.912344 dz2 : 0.019211 d : 0.089094 dxz : 0.005463 dyz : 0.023854 dx2y2 : 0.022644 dxy : 0.017924 13 H s : 0.897615 s : 0.897615 pz : 0.013410 p : 0.064129 px : 0.041074 py : 0.009645 14 H s : 0.903841 s : 0.903841 pz : 0.016016 p : 0.068853 px : 0.044763 py : 0.008073 15 H s : 0.886276 s : 0.886276 pz : 0.024499 p : 0.066493 px : 0.016794 py : 0.025200 16 H s : 0.892332 s : 0.892332 pz : 0.039174 p : 0.064282 px : 0.012167 py : 0.012941 17 H s : 0.773721 s : 0.773721 pz : 0.035271 p : 0.120441 px : 0.015464 py : 0.069706 ***************************** * 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 7.1596 7.0000 -0.1596 3.1603 3.1603 -0.0000 1 C 5.8628 6.0000 0.1372 4.3771 4.3771 -0.0000 2 N 7.0840 7.0000 -0.0840 3.2597 3.2597 0.0000 3 C 5.8525 6.0000 0.1475 4.2755 4.2755 -0.0000 4 C 6.0817 6.0000 -0.0817 3.6742 3.6742 0.0000 5 C 5.9692 6.0000 0.0308 4.1111 4.1111 0.0000 6 N 7.2010 7.0000 -0.2010 3.5322 3.5322 0.0000 7 C 5.8777 6.0000 0.1223 3.9564 3.9564 -0.0000 8 N 7.1311 7.0000 -0.1311 3.1383 3.1383 0.0000 9 H 0.8522 1.0000 0.1478 1.0176 1.0176 -0.0000 10 O 8.1928 8.0000 -0.1928 2.3400 2.3400 0.0000 11 O 8.1846 8.0000 -0.1846 2.3759 2.3759 -0.0000 12 C 5.9198 6.0000 0.0802 3.8992 3.8992 -0.0000 13 H 0.9520 1.0000 0.0480 0.9934 0.9934 0.0000 14 H 0.9687 1.0000 0.0313 1.0010 1.0010 0.0000 15 H 0.9239 1.0000 0.0761 1.0112 1.0112 -0.0000 16 H 0.9329 1.0000 0.0671 0.9893 0.9893 -0.0000 17 H 0.8535 1.0000 0.1465 1.0122 1.0122 0.0000 Mayer bond orders larger than 0.100000 B( 0-N , 1-C ) : 1.0574 B( 0-N , 3-C ) : 1.0456 B( 0-N , 9-H ) : 0.8906 B( 1-C , 2-N ) : 1.0717 B( 1-C , 10-O ) : 2.1282 B( 2-N , 5-C ) : 1.1402 B( 2-N , 17-H ) : 0.8999 B( 3-C , 4-C ) : 1.0004 B( 3-C , 11-O ) : 2.1375 B( 4-C , 5-C ) : 1.3171 B( 4-C , 6-N ) : 1.1539 B( 5-C , 8-N ) : 1.4585 B( 6-N , 7-C ) : 1.2612 B( 6-N , 12-C ) : 0.9664 B( 7-C , 8-N ) : 1.5216 B( 7-C , 14-H ) : 0.9666 B( 12-C , 13-H ) : 0.9628 B( 12-C , 15-H ) : 0.9586 B( 12-C , 16-H ) : 0.9642 ------- TIMINGS ------- Total SCF time: 0 days 0 hours 0 min 11 sec Total time .... 11.219 sec Sum of individual times .... 10.159 sec ( 90.6%) SCF preparation .... 0.070 sec ( 0.6%) Fock matrix formation .... 9.997 sec ( 89.1%) Startup .... 0.002 sec ( 0.0% of F) Split-RI-J .... 3.813 sec ( 38.1% of F) XC integration .... 7.158 sec ( 71.6% of F) XC Preparation .... 0.000 sec ( 0.0% of XC) Basis function eval. .... 2.616 sec ( 36.6% of XC) Density eval. .... 1.586 sec ( 22.2% of XC) XC-Functional eval. .... 0.424 sec ( 5.9% of XC) XC-Potential eval. .... 1.733 sec ( 24.2% of XC) Diagonalization .... 0.000 sec ( 0.0%) Density matrix formation .... 0.007 sec ( 0.1%) Total Energy calculation .... 0.002 sec ( 0.0%) Population analysis .... 0.022 sec ( 0.2%) Orbital Transformation .... 0.007 sec ( 0.1%) Orbital Orthonormalization .... 0.000 sec ( 0.0%) DIIS solution .... 0.008 sec ( 0.1%) SOSCF solution .... 0.047 sec ( 0.4%) Finished LeanSCF after 11.2 sec Maximum memory used throughout the entire LEANSCF-calculation: 21.7 MB ------------------------------------------------------------------------------- DFT DISPERSION CORRECTION DFTD4 V3.4.0 ------------------------------------------------------------------------------- The PBE functional is recognized Active option DFTDOPT ... 5 ------------------------- ---------------- Dispersion correction -0.021569598 ------------------------- ---------------- ------------------------- -------------------- FINAL SINGLE POINT ENERGY -600.687708876611 ------------------------- -------------------- *** OPTIMIZATION RUN DONE *** ------------------------------------------------------------------------------ ORCA PROPERTY CALCULATIONS ------------------------------------------------------------------------------ GBWName ... orca.gbw Number of atoms ... 18 Number of basis functions ... 198 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 ... -0.581497 0.253763 -0.016180 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 : -600.6661392782103803 Eh Basis : AO X Y Z Electronic contribution: 5.834103358 -3.645013706 -1.129799837 Nuclear contribution : -7.422180623 3.921655201 1.369550263 ----------------------------------------- Total Dipole Moment : -1.588077266 0.276641495 0.239750426 ----------------------------------------- Magnitude (a.u.) : 1.629723960 Magnitude (Debye) : 4.142429102 -------------------- Rotational spectrum -------------------- Rotational constants in cm-1: 0.056694 0.028411 0.018997 Rotational constants in MHz : 1699.635712 851.728370 569.513081 Dipole components along the rotational axes: x,y,z [a.u.] : 1.608671 -0.260120 0.022723 x,y,z [Debye]: 4.088916 -0.661174 0.057758 Dipole moment calculation done in 0.0 sec Maximum memory used throughout the entire PROP-calculation: 12.3 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 ... 265.733 sec (= 4.429 min) Startup calculation ... 12.212 sec (= 0.204 min) 4.6 % SCF iterations ... 164.754 sec (= 2.746 min) 62.0 % Property calculations ... 0.093 sec (= 0.002 min) 0.0 % SCF Gradient evaluation ... 87.096 sec (= 1.452 min) 32.8 % Geometry relaxation ... 1.578 sec (= 0.026 min) 0.6 % ****ORCA TERMINATED NORMALLY**** TOTAL RUN TIME: 0 days 0 hours 4 minutes 28 seconds 112 msec