nohup: ignoring input ***************** * 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 6.1.0 - RELEASE - (GIT: $679e74b$) ($2025-06-10 18:02:51 +0200$) 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 SkylakeX SINGLE_THREADED Core in use : SkylakeX Copyright (c) 2011-2014, The OpenBLAS Project *********************************** * Starting time: Tue Jul 21 09:55:32 2026 * Host name: dirac.ttk.pte.hu * Process ID: 2805014 * Working dir.: /home/nora/SU/ORCA/P7_solvent *********************************** 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-TZVP 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: Old DensityContainer found on disk! Will remove this file - If you want to keep old densities, please start your calculation with a different basename. WARNING: Geometry Optimization ===> : Switching off AutoStart For restart on a previous wavefunction, please use MOREAD ================================================================================ INPUT FILE ================================================================================ NAME = caffeine_opt_cpcm_wat.inp | 1> ! B3LYP def2-TZVP Opt TightSCF CPCM(Water) | 2> | 3> %pal | 4> nprocs 40 | 5> end | 6> | 7> * xyz 0 1 | 8> N 1.5808 0.7027 -0.2279 | 9> C 1.7062 -0.7374 -0.2126 | 10> N 0.5340 -1.5671 -0.3503 | 11> C 0.3231 1.3600 0.0274 | 12> C -0.8123 0.4553 0.0817 | 13> C -0.6967 -0.9322 -0.0662 | 14> N -2.1886 0.6990 0.2783 | 15> C -2.8512 -0.5205 0.2532 | 16> N -1.9537 -1.5188 0.0426 | 17> C 0.6568 -3.0274 -0.1675 | 18> O 2.8136 -1.2558 -0.1693 | 19> O 0.2849 2.5744 0.1591 | 20> C -2.8096 2.0031 0.5032 | 21> C 2.8301 1.5004 -0.1968 | 22> H -3.9271 -0.6787 0.3762 | 23> H 1.4823 -3.4046 -0.7865 | 24> H -0.2708 -3.5204 -0.4868 | 25> H 0.8567 -3.2990 0.8788 | 26> H -2.4123 2.7478 -0.2017 | 27> H -2.6042 2.3621 1.5221 | 28> H -3.8973 1.9344 0.3695 | 29> H 3.5959 1.0333 -0.8314 | 30> H 3.2249 1.5791 0.8255 | 31> H 2.6431 2.5130 -0.5793 | 32> * | 33> | 34> ****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 .... 72 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 .... 119 ----------------------------------------------------------------- Redundant Internal Coordinates ----------------------------------------------------------------- Definition Initial Value Approx d2E/dq ----------------------------------------------------------------- 1. B(C 1,N 0) 1.4456 0.456164 2. B(N 2,C 1) 1.4427 0.461082 3. B(C 3,N 0) 1.4419 0.462485 4. B(C 4,C 3) 1.4528 0.496113 5. B(C 5,C 4) 1.4001 0.601949 6. B(C 5,N 2) 1.4137 0.513013 7. B(N 6,C 4) 1.4115 0.517159 8. B(C 7,N 6) 1.3881 0.563496 9. B(N 8,C 7) 1.3588 0.627452 10. B(N 8,C 5) 1.3914 0.556732 11. B(C 9,N 2) 1.4768 0.406793 12. B(O 10,C 1) 1.2235 1.031616 13. B(O 11,C 3) 1.2221 1.036862 14. B(C 12,N 6) 1.4618 0.429835 15. B(C 13,N 0) 1.4826 0.398263 16. B(H 14,C 7) 1.0944 0.354323 17. B(H 15,C 9) 1.0986 0.348919 18. B(H 16,C 9) 1.0979 0.349765 19. B(H 17,C 9) 1.0993 0.347999 20. B(H 18,C 12) 1.0997 0.347512 21. B(H 19,C 12) 1.0996 0.347559 22. B(H 20,C 12) 1.0980 0.349623 23. B(H 21,C 13) 1.0988 0.348652 24. B(H 22,C 13) 1.0987 0.348763 25. B(H 23,C 13) 1.0985 0.349069 26. A(C 3,N 0,C 13) 119.0795 0.376347 27. A(C 1,N 0,C 13) 117.5597 0.375454 28. A(C 1,N 0,C 3) 121.8642 0.385312 29. A(N 0,C 1,N 2) 120.0932 0.385109 30. A(N 0,C 1,O 10) 120.0642 0.444312 31. A(N 2,C 1,O 10) 119.6768 0.445176 32. A(C 1,N 2,C 9) 119.2941 0.377530 33. A(C 1,N 2,C 5) 115.4596 0.393086 34. A(C 5,N 2,C 9) 119.4465 0.384585 35. A(N 0,C 3,C 4) 113.8560 0.393502 36. A(N 0,C 3,O 11) 119.9556 0.445830 37. A(C 4,C 3,O 11) 126.1818 0.454552 38. A(C 3,C 4,N 6) 131.2808 0.401301 39. A(C 3,C 4,C 5) 123.2739 0.414901 40. A(C 5,C 4,N 6) 105.4453 0.415273 41. A(N 2,C 5,C 4) 122.5591 0.414679 42. A(C 4,C 5,N 8) 109.5687 0.420764 43. A(N 2,C 5,N 8) 127.7964 0.406341 44. A(C 7,N 6,C 12) 125.7147 0.394720 45. A(C 4,N 6,C 12) 126.1349 0.388840 46. A(C 4,N 6,C 7) 108.1341 0.407790 47. A(N 8,C 7,H 14) 124.0932 0.350487 48. A(N 6,C 7,H 14) 126.4579 0.344201 49. A(N 6,C 7,N 8) 109.4483 0.422048 50. A(C 5,N 8,C 7) 107.4023 0.421139 51. A(H 15,C 9,H 17) 108.3496 0.287859 52. A(N 2,C 9,H 17) 112.1626 0.325092 53. A(H 15,C 9,H 16) 108.4702 0.288087 54. A(N 2,C 9,H 16) 109.7403 0.325363 55. A(H 16,C 9,H 17) 108.6322 0.287968 56. A(N 2,C 9,H 15) 109.4054 0.325233 57. A(H 19,C 12,H 20) 108.5587 0.287893 58. A(H 18,C 12,H 20) 108.7962 0.287887 59. A(N 6,C 12,H 20) 110.2591 0.328307 60. A(H 18,C 12,H 19) 107.7802 0.287620 61. A(N 6,C 12,H 19) 110.7596 0.327987 62. A(N 6,C 12,H 18) 110.6118 0.327979 63. A(H 21,C 13,H 23) 108.0237 0.287963 64. A(N 0,C 13,H 23) 110.1960 0.324126 65. A(H 21,C 13,H 22) 108.5054 0.287923 66. A(N 0,C 13,H 22) 111.1524 0.324079 67. A(H 22,C 13,H 23) 108.6108 0.287977 68. A(N 0,C 13,H 21) 110.2699 0.324062 69. D(N 2,C 1,N 0,C 13) -174.9850 0.016390 70. D(O 10,C 1,N 0,C 3) -165.5881 0.016390 71. D(O 10,C 1,N 0,C 13) 0.3199 0.016390 72. D(N 2,C 1,N 0,C 3) 19.1070 0.016390 73. D(C 5,N 2,C 1,O 10) 165.1662 0.016749 74. D(C 5,N 2,C 1,N 0) -19.5107 0.016749 75. D(C 9,N 2,C 1,N 0) -172.5657 0.016749 76. D(C 9,N 2,C 1,O 10) 12.1112 0.016749 77. D(O 11,C 3,N 0,C 13) 5.8477 0.016852 78. D(O 11,C 3,N 0,C 1) 171.5485 0.016852 79. D(C 4,C 3,N 0,C 1) -9.3306 0.016852 80. D(C 4,C 3,N 0,C 13) -175.0314 0.016852 81. D(N 6,C 4,C 3,N 0) -178.5736 0.016762 82. D(C 5,C 4,C 3,O 11) -179.4209 0.016762 83. D(C 5,C 4,C 3,N 0) 1.5228 0.016762 84. D(N 6,C 4,C 3,O 11) 0.4826 0.016762 85. D(N 8,C 5,C 4,N 6) -0.3027 0.024988 86. D(N 8,C 5,C 4,C 3) 179.6221 0.024988 87. D(N 2,C 5,C 4,C 3) -3.3172 0.024988 88. D(N 8,C 5,N 2,C 9) -18.4552 0.020844 89. D(N 2,C 5,C 4,N 6) 176.7580 0.024988 90. D(N 8,C 5,N 2,C 1) -171.4666 0.020844 91. D(C 4,C 5,N 2,C 9) 165.0503 0.020844 92. D(C 4,C 5,N 2,C 1) 12.0390 0.020844 93. D(C 12,N 6,C 4,C 5) 178.9731 0.021195 94. D(C 12,N 6,C 4,C 3) -0.9432 0.021195 95. D(C 7,N 6,C 4,C 5) 0.3747 0.021195 96. D(C 7,N 6,C 4,C 3) -179.5417 0.021195 97. D(H 14,C 7,N 6,C 4) 179.9648 0.025377 98. D(N 8,C 7,N 6,C 12) -178.9242 0.025377 99. D(N 8,C 7,N 6,C 4) -0.3184 0.025377 100. D(H 14,C 7,N 6,C 12) 1.3589 0.025377 101. D(C 5,N 8,C 7,H 14) 179.8515 0.028935 102. D(C 5,N 8,C 7,N 6) 0.1265 0.028935 103. D(C 7,N 8,C 5,C 4) 0.1157 0.022443 104. D(C 7,N 8,C 5,N 2) -176.7490 0.022443 105. D(H 17,C 9,N 2,C 1) 69.6344 0.014120 106. D(H 16,C 9,N 2,C 5) 38.5004 0.014120 107. D(H 16,C 9,N 2,C 1) -169.5226 0.014120 108. D(H 15,C 9,N 2,C 5) 157.3997 0.014120 109. D(H 15,C 9,N 2,C 1) -50.6232 0.014120 110. D(H 20,C 12,N 6,C 4) 165.6268 0.015752 111. D(H 19,C 12,N 6,C 7) 104.1670 0.015752 112. D(H 19,C 12,N 6,C 4) -74.1924 0.015752 113. D(H 18,C 12,N 6,C 7) -136.3957 0.015752 114. D(H 18,C 12,N 6,C 4) 45.2449 0.015752 115. D(H 23,C 13,N 0,C 1) 159.0509 0.013545 116. D(H 22,C 13,N 0,C 3) 85.8242 0.013545 117. D(H 22,C 13,N 0,C 1) -80.4890 0.013545 118. D(H 21,C 13,N 0,C 3) -153.7990 0.013545 119. D(H 21,C 13,N 0,C 1) 39.8878 0.013545 ----------------------------------------------------------------- Number of atoms .... 24 Number of degrees of freedom .... 119 ************************************************************* * GEOMETRY OPTIMIZATION CYCLE 1 * ************************************************************* --------------------------------- CARTESIAN COORDINATES (ANGSTROEM) --------------------------------- N 1.580800 0.702700 -0.227900 C 1.706200 -0.737400 -0.212600 N 0.534000 -1.567100 -0.350300 C 0.323100 1.360000 0.027400 C -0.812300 0.455300 0.081700 C -0.696700 -0.932200 -0.066200 N -2.188600 0.699000 0.278300 C -2.851200 -0.520500 0.253200 N -1.953700 -1.518800 0.042600 C 0.656800 -3.027400 -0.167500 O 2.813600 -1.255800 -0.169300 O 0.284900 2.574400 0.159100 C -2.809600 2.003100 0.503200 C 2.830100 1.500400 -0.196800 H -3.927100 -0.678700 0.376200 H 1.482300 -3.404600 -0.786500 H -0.270800 -3.520400 -0.486800 H 0.856700 -3.299000 0.878800 H -2.412300 2.747800 -0.201700 H -2.604200 2.362100 1.522100 H -3.897300 1.934400 0.369500 H 3.595900 1.033300 -0.831400 H 3.224900 1.579100 0.825500 H 2.643100 2.513000 -0.579300 ---------------------------- CARTESIAN COORDINATES (A.U.) ---------------------------- NO LB ZA FRAG MASS X Y Z 0 N 7.0000 0 14.007 2.987279 1.327911 -0.430669 1 C 6.0000 0 12.011 3.224251 -1.393484 -0.401756 2 N 7.0000 0 14.007 1.009114 -2.961390 -0.661971 3 C 6.0000 0 12.011 0.610571 2.570028 0.051778 4 C 6.0000 0 12.011 -1.535025 0.860392 0.154391 5 C 6.0000 0 12.011 -1.316572 -1.761603 -0.125100 6 N 7.0000 0 14.007 -4.135855 1.320919 0.525911 7 C 6.0000 0 12.011 -5.387987 -0.983602 0.478479 8 N 7.0000 0 14.007 -3.691958 -2.870116 0.080502 9 C 6.0000 0 12.011 1.241172 -5.720957 -0.316529 10 O 8.0000 0 15.999 5.316933 -2.373118 -0.319931 11 O 8.0000 0 15.999 0.538383 4.864911 0.300655 12 C 6.0000 0 12.011 -5.309375 3.785310 0.950910 13 C 6.0000 0 12.011 5.348114 2.835345 -0.371898 14 H 1.0000 0 1.008 -7.421144 -1.282557 0.710915 15 H 1.0000 0 1.008 2.801141 -6.433762 -1.486270 16 H 1.0000 0 1.008 -0.511738 -6.652592 -0.919919 17 H 1.0000 0 1.008 1.618928 -6.234207 1.660691 18 H 1.0000 0 1.008 -4.558586 5.192589 -0.381158 19 H 1.0000 0 1.008 -4.921225 4.463722 2.876352 20 H 1.0000 0 1.008 -7.364830 3.655486 0.698254 21 H 1.0000 0 1.008 6.795266 1.952654 -1.571118 22 H 1.0000 0 1.008 6.094178 2.984067 1.559969 23 H 1.0000 0 1.008 4.994735 4.748882 -1.094718 -------------------------------- INTERNAL COORDINATES (ANGSTROEM) -------------------------------- N 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 1.445630402281 0.00000000 0.00000000 N 2 1 0 1.442711412584 120.09319559 0.00000000 C 1 2 3 1.441884416311 121.86418049 19.10701699 C 4 1 2 1.452777938984 113.85604766 350.66936348 C 5 4 1 1.400140714357 123.27386094 1.52279710 N 5 4 1 1.411468363089 131.28083079 181.42635102 C 7 5 4 1.388109873173 108.13414035 180.45832195 N 8 7 5 1.358845649807 109.44825229 359.68163997 C 3 2 1 1.476811352204 119.29410346 187.43429542 O 2 1 3 1.223498348998 120.06417376 175.30490446 O 4 1 2 1.222117625272 119.95556043 171.54853194 C 7 5 4 1.461813196000 126.13493083 359.05676594 C 1 2 3 1.482579842707 117.55972723 185.01498923 H 8 7 5 1.094402599595 126.45793862 179.96476547 H 10 3 2 1.098585950211 109.40538202 309.37676050 H 10 3 2 1.097926796285 109.74031442 190.47741752 H 10 3 2 1.099304443728 112.16255185 69.63441972 H 13 7 5 1.099686041559 110.61180407 45.24486107 H 13 7 5 1.099648748465 110.75964277 285.80755888 H 13 7 5 1.098037645074 110.25911030 165.62676229 H 14 1 2 1.098794434824 110.26987206 39.88780691 H 14 1 2 1.098707431485 111.15240057 279.51098611 H 14 1 2 1.098468939024 110.19604906 159.05085428 --------------------------- INTERNAL COORDINATES (A.U.) --------------------------- N 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 2.731845551182 0.00000000 0.00000000 N 2 1 0 2.726329460066 120.09319559 0.00000000 C 1 2 3 2.724766663596 121.86418049 19.10701699 C 4 1 2 2.745352438083 113.85604766 350.66936348 C 5 4 1 2.645882499088 123.27386094 1.52279710 N 5 4 1 2.667288652932 131.28083079 181.42635102 C 7 5 4 2.623147504089 108.13414035 180.45832195 N 8 7 5 2.567846136406 109.44825229 359.68163997 C 3 2 1 2.790769007132 119.29410346 187.43429542 O 2 1 3 2.312076804910 120.06417376 175.30490446 O 4 1 2 2.309467615202 119.95556043 171.54853194 C 7 5 4 2.762426599392 126.13493083 359.05676594 C 1 2 3 2.801669874388 117.55972723 185.01498923 H 8 7 5 2.068121193486 126.45793862 179.96476547 H 10 3 2 2.076026580472 109.40538202 309.37676050 H 10 3 2 2.074780960072 109.74031442 190.47741752 H 10 3 2 2.077384336448 112.16255185 69.63441972 H 13 7 5 2.078105451843 110.61180407 45.24486107 H 13 7 5 2.078034978108 110.75964277 285.80755888 H 13 7 5 2.074990433926 110.25911030 165.62676229 H 14 1 2 2.076420559294 110.26987206 39.88780691 H 14 1 2 2.076256146810 111.15240057 279.51098611 H 14 1 2 2.075805461374 110.19604906 159.05085428 --------------------- BASIS SET INFORMATION --------------------- There are 4 groups of distinct atoms Group 1 Type N : 11s6p2d1f contracted to 5s3p2d1f pattern {62111/411/11/1} Group 2 Type C : 11s6p2d1f contracted to 5s3p2d1f pattern {62111/411/11/1} Group 3 Type O : 11s6p2d1f contracted to 5s3p2d1f pattern {62111/411/11/1} Group 4 Type H : 5s1p contracted to 3s1p pattern {311/1} Atom 0N basis set group => 1 Atom 1C basis set group => 2 Atom 2N basis set group => 1 Atom 3C basis set group => 2 Atom 4C basis set group => 2 Atom 5C basis set group => 2 Atom 6N basis set group => 1 Atom 7C basis set group => 2 Atom 8N basis set group => 1 Atom 9C basis set group => 2 Atom 10O basis set group => 3 Atom 11O basis set group => 3 Atom 12C basis set group => 2 Atom 13C basis set group => 2 Atom 14H basis set group => 4 Atom 15H basis set group => 4 Atom 16H basis set group => 4 Atom 17H basis set group => 4 Atom 18H basis set group => 4 Atom 19H basis set group => 4 Atom 20H basis set group => 4 Atom 21H basis set group => 4 Atom 22H basis set group => 4 Atom 23H basis set group => 4 --------------------------------- AUXILIARY/J BASIS SET INFORMATION --------------------------------- There are 4 groups of distinct atoms Group 1 Type N : 12s5p4d2f1g contracted to 6s4p3d1f1g pattern {711111/2111/211/2/1} Group 2 Type C : 12s5p4d2f1g contracted to 6s4p3d1f1g pattern {711111/2111/211/2/1} Group 3 Type O : 12s5p4d2f1g contracted to 6s4p3d1f1g pattern {711111/2111/211/2/1} Group 4 Type H : 5s2p1d contracted to 3s1p1d pattern {311/2/1} Atom 0N basis set group => 1 Atom 1C basis set group => 2 Atom 2N basis set group => 1 Atom 3C basis set group => 2 Atom 4C basis set group => 2 Atom 5C basis set group => 2 Atom 6N basis set group => 1 Atom 7C basis set group => 2 Atom 8N basis set group => 1 Atom 9C basis set group => 2 Atom 10O basis set group => 3 Atom 11O basis set group => 3 Atom 12C basis set group => 2 Atom 13C basis set group => 2 Atom 14H basis set group => 4 Atom 15H basis set group => 4 Atom 16H basis set group => 4 Atom 17H basis set group => 4 Atom 18H basis set group => 4 Atom 19H basis set group => 4 Atom 20H basis set group => 4 Atom 21H basis set group => 4 Atom 22H basis set group => 4 Atom 23H basis set group => 4 Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified ************************************************************ * Program running with 40 parallel MPI-processes * * working on a common directory * ************************************************************ ------------------------------------------------------------------------------ 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 ... 24 Number of basis functions ... 494 Number of shells ... 194 Maximum angular momentum ... 3 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 ... 796 # of shells in Aux-J ... 260 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 = 194 => 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 ... 18915 Shell pairs after pre-screening ... 15599 Total number of primitive shell pairs ... 58308 Primitive shell pairs kept ... 33641 la=0 lb=0: 3919 shell pairs la=1 lb=0: 4366 shell pairs la=1 lb=1: 1219 shell pairs la=2 lb=0: 2305 shell pairs la=2 lb=1: 1283 shell pairs la=2 lb=2: 358 shell pairs la=3 lb=0: 1092 shell pairs la=3 lb=1: 624 shell pairs la=3 lb=2: 343 shell pairs la=3 lb=3: 90 shell pairs Checking whether 4 symmetric matrices of dimension 494 fit in memory :Max Core in MB = 4096.00 MB in use = 22.76 MB left = 4073.24 MB needed = 3.73 Data fit in memory = YES Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.1 sec) Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 912.858679969835 Eh Diagonalization of the overlap matrix: Smallest eigenvalue ... 4.518e-05 Time for diagonalization ... 0.038 sec Threshold for overlap eigenvalues ... 1.000e-07 Number of eigenvalues below threshold ... 0 Time for construction of square roots ... 0.023 sec Total time needed ... 0.071 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 ... 116283 Total number of batches ... 1829 Average number of points per batch ... 63 Average number of grid points per atom ... 4845 -------------------- COSX GRID GENERATION -------------------- GRIDX 1 ------- General Integration Accuracy IntAcc ... 3.816 Radial Grid Type RadialGrid ... OptM3 with GC (2021) Angular Grid (max. ang.) AngularGrid ... 1 (Lebedev-50) 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 ... on Rotationally invariant grid construction ... off Angular grids for H and He will be reduced by one unit Total number of grid points ... 14842 Total number of batches ... 130 Average number of points per batch ... 114 Average number of grid points per atom ... 618 UseSFitting ... on GRIDX 2 ------- General Integration Accuracy IntAcc ... 4.020 Radial Grid Type RadialGrid ... OptM3 with GC (2021) Angular Grid (max. ang.) AngularGrid ... 2 (Lebedev-110) 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 ... on Rotationally invariant grid construction ... off Angular grids for H and He will be reduced by one unit Total number of grid points ... 32499 Total number of batches ... 267 Average number of points per batch ... 121 Average number of grid points per atom ... 1354 UseSFitting ... on GRIDX 3 ------- General Integration Accuracy IntAcc ... 4.338 Radial Grid Type RadialGrid ... OptM3 with GC (2021) Angular Grid (max. ang.) AngularGrid ... 3 (Lebedev-194) 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 ... on Rotationally invariant grid construction ... off Angular grids for H and He will be reduced by one unit Total number of grid points ... 71363 Total number of batches ... 571 Average number of points per batch ... 124 Average number of grid points per atom ... 2973 UseSFitting ... on Grids setup in 1.2 sec Initializing property integral containers ... done ( 0.0 sec) SHARK setup successfully completed in 1.7 seconds Maximum memory used throughout the entire STARTUP-calculation: 42.8 MB Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified ************************************************************ * Program running with 40 parallel MPI-processes * * working on a common directory * ************************************************************ ------------------------------------------------------------------------------- ORCA GUESS Start orbitals & Density for SCF / CASSCF ------------------------------------------------------------------------------- ------------ SCF SETTINGS ------------ Hamiltonian: Density Functional Method .... DFT(GTOs) Exchange Functional Exchange .... B88 X-Alpha parameter XAlpha .... 0.666667 Becke's b parameter XBeta .... 0.004200 Correlation Functional Correlation .... LYP LDA part of GGA corr. LDAOpt .... VWN-5 Gradients option PostSCFGGA .... off Hybrid DFT is turned on Fraction HF Exchange ScalHFX .... 0.200000 Scaling of DF-GGA-X ScalDFX .... 0.720000 Scaling of DF-GGA-C ScalDFC .... 0.810000 Scaling of DF-LDA-C ScalLDAC .... 1.000000 Perturbative correction .... 0.000000 NL short-range parameter .... 4.800000 RI-approximation to the Coulomb term is turned on Number of AuxJ basis functions .... 796 RIJ-COSX (HFX calculated with COS-X)).... on General Settings: Integral files IntName .... caffeine_opt_cpcm_wat Hartree-Fock type HFTyp .... RHF Total Charge Charge .... 0 Multiplicity Mult .... 1 Number of Electrons NEL .... 102 Basis Dimension Dim .... 494 Nuclear Repulsion ENuc .... 912.8586799698 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 ( 0.1 sec) Making the grid ... done ( 0.1 sec) Mapping shells ... done Starting the XC term evaluation ... done ( 0.0 sec) promolecular density results # of electrons = 101.997012674 EX = -86.759977923 EC = -3.520527224 EX+EC = -90.280505147 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 ( 0.4 sec) ------------------ **** ENERGY FILE WAS UPDATED (caffeine_opt_cpcm_wat.en.tmp) **** Finished Guess after 1.4 sec Maximum memory used throughout the entire GUESS-calculation: 29.9 MB Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified ************************************************************ * Program running with 40 parallel MPI-processes * * working on a common directory * ************************************************************ ------------------------------------------------------------------------------------------- ORCA LEAN-SCF memory conserving SCF solver ------------------------------------------------------------------------------------------- -------------------- CPCM SOLVATION MODEL -------------------- CPCM parameters: Epsilon ... 80.1510 Refrac ... 1.3328 Rsolv ... 1.3000 Surface type ... GAUSSIAN VDW Discretization scheme ... Constant charge density Threshold for H atoms ... 5.0000 (charges/Ang^2) Threshold for non-H atoms ... 5.0000 (charges/Ang^2) Epsilon function type ... CPCM Solvent: ... WATER Radii: Scheme ... Element-dependent radii Radius for N used is 3.5149 Bohr (= 1.8600 Ang.) Radius for C used is 3.8550 Bohr (= 2.0400 Ang.) Radius for O used is 3.4469 Bohr (= 1.8240 Ang.) Radius for H used is 2.4944 Bohr (= 1.3200 Ang.) Calculating surface ... done! ( 0.0s) Cavity surface points ... 2108 Cavity Volume ... 1507.8016 Cavity Surface-area ... 808.0619 Calculating surface distance matrix ... done! ( 0.0s) Performing Cholesky decomposition & store ... done! ( 0.1s) Overall time for CPCM initialization ... 0.1s ----------------------------------------D-I-I-S-------------------------------------------- Iteration Energy (Eh) Delta-E RMSDP MaxDP DIISErr Damp Time(sec) ------------------------------------------------------------------------------------------- *** Starting incremental Fock matrix formation *** 1 -679.8496210221670708 0.00e+00 9.51e-03 8.05e-02 3.19e-01 0.700 1.6 2 -680.0491700092583187 -2.00e-01 7.35e-03 7.19e-02 1.19e-01 0.700 1.2 ***Turning on AO-DIIS*** 3 -680.1154262985779724 -6.63e-02 2.73e-03 1.93e-02 3.90e-02 0.700 1.4 4 -680.1597723403150439 -4.43e-02 3.75e-03 3.55e-02 1.76e-02 0.000 1.4 5 -680.2601424484086010 -1.00e-01 1.59e-03 1.70e-02 6.65e-03 0.000 1.1 *** Initializing SOSCF *** ---------------------------------------S-O-S-C-F-------------------------------------- Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec) -------------------------------------------------------------------------------------- 6 -680.2607312134563244 -5.89e-04 5.25e-04 4.51e-03 2.70e-03 1.5 *** Restarting incremental Fock matrix formation *** 7 -680.2607954736155307 -6.43e-05 2.76e-04 1.65e-03 4.23e-04 1.6 8 -680.2607704017510741 2.51e-05 1.55e-04 1.09e-03 1.04e-03 1.3 9 -680.2608076783507158 -3.73e-05 2.60e-05 2.51e-04 5.68e-05 1.3 10 -680.2608071725506989 5.06e-07 2.04e-05 1.80e-04 1.04e-04 1.4 11 -680.2608079512559698 -7.79e-07 6.55e-06 5.25e-05 1.07e-05 1.4 12 -680.2608079322779986 1.90e-08 3.85e-06 3.38e-05 1.46e-05 1.1 13 -680.2608079660232079 -3.37e-08 1.97e-06 1.64e-05 2.47e-06 1.3 *** Gradient check signals convergence *** ***************************************************** * SUCCESS * * SCF CONVERGED AFTER 13 CYCLES * ***************************************************** Recomputing exchange energy using gridx3 ... done ( 1.860 sec) Old exchange energy : -17.556318552 Eh New exchange energy : -17.556311552 Eh Exchange energy change after final integration : 0.000007000 Eh Total energy after final integration : -680.260800980 Eh **** ENERGY FILE WAS UPDATED (caffeine_opt_cpcm_wat.en.tmp) **** ---------------- TOTAL SCF ENERGY ---------------- Total Energy : -680.26080098018826 Eh -18510.83747 eV Components: Nuclear Repulsion : 912.85867996983495 Eh 24840.14753 eV Electronic Energy : -1593.09723830905705 Eh -43350.37975 eV One Electron Energy: -2736.94067257246888 Eh -74475.94198 eV Two Electron Energy: 1143.84343426341184 Eh 31125.56224 eV CPCM Dielectric : -0.02224964089575 Eh -0.60544 eV Virial components: Potential Energy : -1356.55369208035609 Eh -36913.70262 eV Kinetic Energy : 676.29289110016782 Eh 18402.86515 eV Virial Ratio : 2.00586714710776 DFT components: N(Alpha) : 51.000040316684 electrons N(Beta) : 51.000040316684 electrons N(Total) : 102.000080633367 electrons E(X) : -69.882033187949 Eh E(C) : -4.142811961266 Eh E(XC) : -74.024845149215 Eh CPCM Solvation Model Properties: Surface-charge : -0.02599451683267 Corrected charge : 0.00000000000000 Outlying charge corr. : 0.00004331780870 Eh 0.00118 eV Free-energy (cav+disp) : This term is not implemented in the current solvation scheme --------------- SCF CONVERGENCE --------------- Last Energy change ... 3.3745e-08 Tolerance : 1.0000e-08 Last MAX-Density change ... 1.6401e-05 Tolerance : 1.0000e-07 Last RMS-Density change ... 1.9739e-06 Tolerance : 5.0000e-09 Last DIIS Error ... 2.7031e-03 Tolerance : 5.0000e-07 Last Orbital Gradient ... 2.4684e-06 Tolerance : 1.0000e-05 Last Orbital Rotation ... 7.2617e-06 Tolerance : 1.0000e-05 ---------------- ORBITAL ENERGIES ---------------- NO OCC E(Eh) E(eV) 0 2.0000 -19.114823 -520.1408 1 2.0000 -19.112536 -520.0785 2 2.0000 -14.396719 -391.7546 3 2.0000 -14.385085 -391.4381 4 2.0000 -14.380992 -391.3267 5 2.0000 -14.323070 -389.7505 6 2.0000 -10.328446 -281.0513 7 2.0000 -10.302365 -280.3416 8 2.0000 -10.259534 -279.1761 9 2.0000 -10.255830 -279.0753 10 2.0000 -10.223000 -278.1820 11 2.0000 -10.211369 -277.8655 12 2.0000 -10.208570 -277.7893 13 2.0000 -10.206606 -277.7359 14 2.0000 -1.074267 -29.2323 15 2.0000 -1.054332 -28.6898 16 2.0000 -1.022783 -27.8313 17 2.0000 -0.960444 -26.1350 18 2.0000 -0.929465 -25.2920 19 2.0000 -0.886039 -24.1104 20 2.0000 -0.786517 -21.4022 21 2.0000 -0.724390 -19.7116 22 2.0000 -0.718496 -19.5513 23 2.0000 -0.704237 -19.1633 24 2.0000 -0.646340 -17.5878 25 2.0000 -0.632617 -17.2144 26 2.0000 -0.595401 -16.2017 27 2.0000 -0.570959 -15.5366 28 2.0000 -0.529396 -14.4056 29 2.0000 -0.502250 -13.6669 30 2.0000 -0.496741 -13.5170 31 2.0000 -0.481859 -13.1121 32 2.0000 -0.468560 -12.7502 33 2.0000 -0.464282 -12.6338 34 2.0000 -0.456812 -12.4305 35 2.0000 -0.450951 -12.2710 36 2.0000 -0.444461 -12.0944 37 2.0000 -0.430991 -11.7279 38 2.0000 -0.410667 -11.1748 39 2.0000 -0.408014 -11.1026 40 2.0000 -0.398248 -10.8369 41 2.0000 -0.395866 -10.7721 42 2.0000 -0.393261 -10.7012 43 2.0000 -0.391123 -10.6430 44 2.0000 -0.323910 -8.8140 45 2.0000 -0.313010 -8.5174 46 2.0000 -0.299664 -8.1543 47 2.0000 -0.286424 -7.7940 48 2.0000 -0.277714 -7.5570 49 2.0000 -0.274512 -7.4698 50 2.0000 -0.228828 -6.2267 51 0.0000 -0.047769 -1.2999 52 0.0000 -0.003335 -0.0908 53 0.0000 0.015836 0.4309 54 0.0000 0.038732 1.0540 55 0.0000 0.055695 1.5155 56 0.0000 0.066456 1.8084 57 0.0000 0.073063 1.9881 58 0.0000 0.081658 2.2220 59 0.0000 0.092498 2.5170 60 0.0000 0.094261 2.5650 61 0.0000 0.102001 2.7756 *Only the first 10 virtual orbitals were printed. ******************************** * MULLIKEN POPULATION ANALYSIS * ******************************** ----------------------- MULLIKEN ATOMIC CHARGES ----------------------- 0 N : -0.096261 1 C : 0.309508 2 N : -0.105796 3 C : 0.238789 4 C : -0.040866 5 C : 0.175810 6 N : -0.036377 7 C : 0.039076 8 N : -0.374417 9 C : -0.280635 10 O : -0.429662 11 O : -0.421020 12 C : -0.288209 13 C : -0.287155 14 H : 0.209712 15 H : 0.151876 16 H : 0.157128 17 H : 0.147442 18 H : 0.155278 19 H : 0.153069 20 H : 0.160946 21 H : 0.154725 22 H : 0.150883 23 H : 0.156156 Sum of atomic charges: 0.0000000 -------------------------------- MULLIKEN REDUCED ORBITAL CHARGES -------------------------------- 0 N s : 3.445532 s : 3.445532 pz : 1.525792 p : 3.571765 px : 1.041085 py : 1.004887 dz2 : 0.005992 d : 0.074555 dxz : 0.012472 dyz : 0.009806 dx2y2 : 0.025989 dxy : 0.020297 f0 : 0.000709 f : 0.004410 f+1 : 0.000627 f-1 : 0.000600 f+2 : 0.000317 f-2 : 0.000382 f+3 : 0.001009 f-3 : 0.000766 1 C s : 3.073855 s : 3.073855 pz : 0.813430 p : 2.335834 px : 0.763143 py : 0.759260 dz2 : 0.008344 d : 0.256936 dxz : 0.058325 dyz : 0.041752 dx2y2 : 0.078249 dxy : 0.070267 f0 : 0.002742 f : 0.023867 f+1 : 0.001643 f-1 : 0.001324 f+2 : 0.002706 f-2 : 0.002939 f+3 : 0.008270 f-3 : 0.004243 2 N s : 3.452698 s : 3.452698 pz : 1.520437 p : 3.570743 px : 1.015812 py : 1.034494 dz2 : 0.006668 d : 0.077947 dxz : 0.011923 dyz : 0.013654 dx2y2 : 0.019322 dxy : 0.026381 f0 : 0.000703 f : 0.004408 f+1 : 0.000590 f-1 : 0.000657 f+2 : 0.000374 f-2 : 0.000357 f+3 : 0.000986 f-3 : 0.000740 3 C s : 3.107981 s : 3.107981 pz : 0.800269 p : 2.388235 px : 0.814446 py : 0.773519 dz2 : 0.010842 d : 0.244165 dxz : 0.029408 dyz : 0.060305 dx2y2 : 0.037286 dxy : 0.106325 f0 : 0.002381 f : 0.020830 f+1 : 0.001147 f-1 : 0.001730 f+2 : 0.003010 f-2 : 0.001707 f+3 : 0.007300 f-3 : 0.003554 4 C s : 3.186800 s : 3.186800 pz : 1.118418 p : 2.716921 px : 0.744608 py : 0.853896 dz2 : 0.007838 d : 0.123564 dxz : 0.029709 dyz : 0.018210 dx2y2 : 0.032345 dxy : 0.035461 f0 : 0.002020 f : 0.013581 f+1 : 0.001502 f-1 : 0.000827 f+2 : 0.002097 f-2 : 0.000739 f+3 : 0.003724 f-3 : 0.002672 5 C s : 3.107968 s : 3.107968 pz : 0.935606 p : 2.531163 px : 0.765067 py : 0.830490 dz2 : 0.008756 d : 0.168444 dxz : 0.043078 dyz : 0.029792 dx2y2 : 0.043275 dxy : 0.043542 f0 : 0.002127 f : 0.016615 f+1 : 0.001810 f-1 : 0.001008 f+2 : 0.002095 f-2 : 0.001828 f+3 : 0.004938 f-3 : 0.002809 6 N s : 3.461942 s : 3.461942 pz : 1.418234 p : 3.476106 px : 1.033970 py : 1.023902 dz2 : 0.006516 d : 0.093181 dxz : 0.018054 dyz : 0.016875 dx2y2 : 0.026541 dxy : 0.025194 f0 : 0.000798 f : 0.005148 f+1 : 0.000564 f-1 : 0.000649 f+2 : 0.000631 f-2 : 0.000467 f+3 : 0.000769 f-3 : 0.001270 7 C s : 3.195674 s : 3.195674 pz : 0.943851 p : 2.631281 px : 0.952791 py : 0.734639 dz2 : 0.005260 d : 0.119862 dxz : 0.011868 dyz : 0.037280 dx2y2 : 0.040967 dxy : 0.024487 f0 : 0.001870 f : 0.014107 f+1 : 0.001154 f-1 : 0.001192 f+2 : 0.000483 f-2 : 0.002680 f+3 : 0.003261 f-3 : 0.003467 8 N s : 3.592426 s : 3.592426 pz : 1.242239 p : 3.719156 px : 0.998106 py : 1.478811 dz2 : 0.006578 d : 0.059218 dxz : 0.011715 dyz : 0.010444 dx2y2 : 0.013193 dxy : 0.017289 f0 : 0.000564 f : 0.003615 f+1 : 0.000414 f-1 : 0.000327 f+2 : 0.000221 f-2 : 0.000617 f+3 : 0.000742 f-3 : 0.000731 9 C s : 3.289829 s : 3.289829 pz : 1.084818 p : 2.919161 px : 1.100966 py : 0.733377 dz2 : 0.008845 d : 0.065710 dxz : 0.004595 dyz : 0.025374 dx2y2 : 0.012325 dxy : 0.014571 f0 : 0.001286 f : 0.005935 f+1 : 0.000291 f-1 : 0.000702 f+2 : 0.001214 f-2 : 0.000002 f+3 : 0.000903 f-3 : 0.001538 10 O s : 3.811213 s : 3.811213 pz : 1.486666 p : 4.587199 px : 1.405348 py : 1.695184 dz2 : 0.002699 d : 0.029429 dxz : 0.008504 dyz : 0.001973 dx2y2 : 0.008071 dxy : 0.008183 f0 : 0.000204 f : 0.001821 f+1 : 0.000159 f-1 : 0.000056 f+2 : 0.000184 f-2 : 0.000258 f+3 : 0.000537 f-3 : 0.000425 11 O s : 3.808972 s : 3.808972 pz : 1.471741 p : 4.581419 px : 1.778036 py : 1.331642 dz2 : 0.002734 d : 0.028872 dxz : 0.000218 dyz : 0.010044 dx2y2 : 0.008060 dxy : 0.007815 f0 : 0.000182 f : 0.001757 f+1 : 0.000022 f-1 : 0.000200 f+2 : 0.000409 f-2 : 0.000026 f+3 : 0.000517 f-3 : 0.000401 12 C s : 3.300525 s : 3.300525 pz : 1.081352 p : 2.914789 px : 1.036979 py : 0.796458 dz2 : 0.008474 d : 0.066969 dxz : 0.004446 dyz : 0.025600 dx2y2 : 0.017107 dxy : 0.011342 f0 : 0.000967 f : 0.005926 f+1 : 0.000383 f-1 : 0.001022 f+2 : 0.000368 f-2 : 0.000709 f+3 : 0.001511 f-3 : 0.000967 13 C s : 3.293110 s : 3.293110 pz : 1.091047 p : 2.923587 px : 0.834966 py : 0.997574 dz2 : 0.006401 d : 0.064471 dxz : 0.022160 dyz : 0.008949 dx2y2 : 0.014687 dxy : 0.012275 f0 : 0.001160 f : 0.005987 f+1 : 0.000824 f-1 : 0.000161 f+2 : 0.000164 f-2 : 0.001194 f+3 : 0.001064 f-3 : 0.001420 14 H s : 0.768996 s : 0.768996 pz : 0.004331 p : 0.021292 px : 0.014649 py : 0.002312 15 H s : 0.826896 s : 0.826896 pz : 0.006975 p : 0.021228 px : 0.009617 py : 0.004635 16 H s : 0.821487 s : 0.821487 pz : 0.004995 p : 0.021385 px : 0.010808 py : 0.005582 17 H s : 0.831675 s : 0.831675 pz : 0.012247 p : 0.020883 px : 0.004668 py : 0.003968 18 H s : 0.823683 s : 0.823683 pz : 0.007678 p : 0.021039 px : 0.005120 py : 0.008241 19 H s : 0.825989 s : 0.825989 pz : 0.011995 p : 0.020943 px : 0.004278 py : 0.004670 20 H s : 0.818018 s : 0.818018 pz : 0.004423 p : 0.021036 px : 0.013363 py : 0.003251 21 H s : 0.824004 s : 0.824004 pz : 0.007136 p : 0.021272 px : 0.008500 py : 0.005636 22 H s : 0.828121 s : 0.828121 pz : 0.011805 p : 0.020995 px : 0.005026 py : 0.004164 23 H s : 0.822329 s : 0.822329 pz : 0.005343 p : 0.021516 px : 0.003858 py : 0.012315 ******************************* * LOEWDIN POPULATION ANALYSIS * ******************************* ---------------------- LOEWDIN ATOMIC CHARGES ---------------------- 0 N : 0.212641 1 C : -0.384481 2 N : 0.210427 3 C : -0.366148 4 C : -0.154405 5 C : -0.220741 6 N : 0.249594 7 C : -0.203560 8 N : 0.040699 9 C : -0.259476 10 O : 0.030161 11 O : 0.038216 12 C : -0.252207 13 C : -0.260539 14 H : 0.154900 15 H : 0.129335 16 H : 0.131093 17 H : 0.124341 18 H : 0.130750 19 H : 0.128825 20 H : 0.135201 21 H : 0.130058 22 H : 0.125081 23 H : 0.130236 ------------------------------- LOEWDIN REDUCED ORBITAL CHARGES ------------------------------- 0 N s : 2.924122 s : 2.924122 pz : 1.348772 p : 3.594935 px : 1.132720 py : 1.113442 dz2 : 0.019153 d : 0.252079 dxz : 0.034436 dyz : 0.029261 dx2y2 : 0.092338 dxy : 0.076891 f0 : 0.001492 f : 0.016223 f+1 : 0.001619 f-1 : 0.001859 f+2 : 0.001650 f-2 : 0.001954 f+3 : 0.005199 f-3 : 0.002450 1 C s : 2.742438 s : 2.742438 pz : 0.795734 p : 2.617672 px : 0.935151 py : 0.886787 dz2 : 0.059127 d : 0.888986 dxz : 0.163309 dyz : 0.120600 dx2y2 : 0.282254 dxy : 0.263697 f0 : 0.008053 f : 0.135384 f+1 : 0.010127 f-1 : 0.007850 f+2 : 0.016962 f-2 : 0.019315 f+3 : 0.049355 f-3 : 0.023723 2 N s : 2.911674 s : 2.911674 pz : 1.358437 p : 3.593506 px : 1.111184 py : 1.123885 dz2 : 0.020370 d : 0.266747 dxz : 0.036034 dyz : 0.037635 dx2y2 : 0.075900 dxy : 0.096808 f0 : 0.001472 f : 0.017646 f+1 : 0.001931 f-1 : 0.001809 f+2 : 0.002248 f-2 : 0.002366 f+3 : 0.005150 f-3 : 0.002669 3 C s : 2.734582 s : 2.734582 pz : 0.775116 p : 2.651979 px : 0.910405 py : 0.966458 dz2 : 0.059594 d : 0.857435 dxz : 0.094118 dyz : 0.176632 dx2y2 : 0.204633 dxy : 0.322458 f0 : 0.007800 f : 0.122152 f+1 : 0.006035 f-1 : 0.011084 f+2 : 0.020947 f-2 : 0.010714 f+3 : 0.045193 f-3 : 0.020380 4 C s : 2.703935 s : 2.703935 pz : 0.991715 p : 2.857047 px : 0.871172 py : 0.994161 dz2 : 0.045930 d : 0.521356 dxz : 0.089970 dyz : 0.062105 dx2y2 : 0.170334 dxy : 0.153016 f0 : 0.005255 f : 0.072067 f+1 : 0.007300 f-1 : 0.004687 f+2 : 0.013823 f-2 : 0.004350 f+3 : 0.020576 f-3 : 0.016076 5 C s : 2.712342 s : 2.712342 pz : 0.877895 p : 2.748590 px : 0.882266 py : 0.988429 dz2 : 0.054343 d : 0.670371 dxz : 0.127479 dyz : 0.097922 dx2y2 : 0.190992 dxy : 0.199634 f0 : 0.005744 f : 0.089438 f+1 : 0.008498 f-1 : 0.005420 f+2 : 0.013948 f-2 : 0.010895 f+3 : 0.029704 f-3 : 0.015229 6 N s : 2.885801 s : 2.885801 pz : 1.256312 p : 3.533105 px : 1.124527 py : 1.152266 dz2 : 0.019959 d : 0.310730 dxz : 0.052649 dyz : 0.044304 dx2y2 : 0.097911 dxy : 0.095907 f0 : 0.001448 f : 0.020770 f+1 : 0.001780 f-1 : 0.001981 f+2 : 0.003155 f-2 : 0.002551 f+3 : 0.002798 f-3 : 0.007056 7 C s : 2.810887 s : 2.810887 pz : 0.908230 p : 2.806054 px : 0.992265 py : 0.905560 dz2 : 0.039747 d : 0.507485 dxz : 0.029735 dyz : 0.115392 dx2y2 : 0.190896 dxy : 0.131715 f0 : 0.005032 f : 0.079134 f+1 : 0.005280 f-1 : 0.007065 f+2 : 0.003087 f-2 : 0.017048 f+3 : 0.018771 f-3 : 0.022851 8 N s : 3.085241 s : 3.085241 pz : 1.137246 p : 3.663417 px : 1.107333 py : 1.418838 dz2 : 0.018018 d : 0.192673 dxz : 0.040560 dyz : 0.014662 dx2y2 : 0.051755 dxy : 0.067678 f0 : 0.001116 f : 0.017970 f+1 : 0.001820 f-1 : 0.000994 f+2 : 0.000844 f-2 : 0.003325 f+3 : 0.005037 f-3 : 0.004833 9 C s : 2.846657 s : 2.846657 pz : 1.105784 p : 3.075335 px : 1.109669 py : 0.859882 dz2 : 0.050970 d : 0.300427 dxz : 0.026349 dyz : 0.089175 dx2y2 : 0.068284 dxy : 0.065650 f0 : 0.005458 f : 0.037056 f+1 : 0.000999 f-1 : 0.004921 f+2 : 0.008334 f-2 : 0.002943 f+3 : 0.006079 f-3 : 0.008323 10 O s : 3.404440 s : 3.404440 pz : 1.394102 p : 4.492991 px : 1.504248 py : 1.594642 dz2 : 0.008074 d : 0.066380 dxz : 0.013330 dyz : 0.002986 dx2y2 : 0.020205 dxy : 0.021785 f0 : 0.000527 f : 0.006028 f+1 : 0.000831 f-1 : 0.000255 f+2 : 0.000406 f-2 : 0.000563 f+3 : 0.001612 f-3 : 0.001834 11 O s : 3.400654 s : 3.400654 pz : 1.383256 p : 4.489241 px : 1.625363 py : 1.480622 dz2 : 0.007815 d : 0.065938 dxz : 0.000355 dyz : 0.015599 dx2y2 : 0.023701 dxy : 0.018469 f0 : 0.000499 f : 0.005951 f+1 : 0.000095 f-1 : 0.000953 f+2 : 0.000916 f-2 : 0.000083 f+3 : 0.001655 f-3 : 0.001749 12 C s : 2.842641 s : 2.842641 pz : 1.101822 p : 3.072751 px : 1.058275 py : 0.912654 dz2 : 0.051394 d : 0.299185 dxz : 0.014866 dyz : 0.096935 dx2y2 : 0.080521 dxy : 0.055470 f0 : 0.004583 f : 0.037630 f+1 : 0.003158 f-1 : 0.004675 f+2 : 0.003411 f-2 : 0.006985 f+3 : 0.008478 f-3 : 0.006340 13 C s : 2.847347 s : 2.847347 pz : 1.109223 p : 3.078924 px : 0.930097 py : 1.039604 dz2 : 0.042151 d : 0.297563 dxz : 0.086032 dyz : 0.034306 dx2y2 : 0.066634 dxy : 0.068440 f0 : 0.005253 f : 0.036706 f+1 : 0.004163 f-1 : 0.002140 f+2 : 0.002931 f-2 : 0.007312 f+3 : 0.006795 f-3 : 0.008112 14 H s : 0.782665 s : 0.782665 pz : 0.013103 p : 0.062435 px : 0.041628 py : 0.007703 15 H s : 0.809523 s : 0.809523 pz : 0.021074 p : 0.061142 px : 0.028116 py : 0.011952 16 H s : 0.807198 s : 0.807198 pz : 0.015335 p : 0.061710 px : 0.032034 py : 0.014340 17 H s : 0.814375 s : 0.814375 pz : 0.036244 p : 0.061284 px : 0.014161 py : 0.010879 18 H s : 0.807992 s : 0.807992 pz : 0.023463 p : 0.061258 px : 0.015700 py : 0.022095 19 H s : 0.810410 s : 0.810410 pz : 0.034956 p : 0.060764 px : 0.013083 py : 0.012726 20 H s : 0.803980 s : 0.803980 pz : 0.013499 p : 0.060819 px : 0.037821 py : 0.009499 21 H s : 0.808298 s : 0.808298 pz : 0.021598 p : 0.061644 px : 0.022906 py : 0.017140 22 H s : 0.813772 s : 0.813772 pz : 0.034953 p : 0.061147 px : 0.013857 py : 0.012338 23 H s : 0.807538 s : 0.807538 pz : 0.016267 p : 0.062226 px : 0.011303 py : 0.034656 ***************************** * 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 7.0963 7.0000 -0.0963 3.1582 3.1582 -0.0000 1 C 5.6905 6.0000 0.3095 4.2745 4.2745 0.0000 2 N 7.1058 7.0000 -0.1058 3.2478 3.2478 -0.0000 3 C 5.7612 6.0000 0.2388 4.2861 4.2861 0.0000 4 C 6.0409 6.0000 -0.0409 3.6867 3.6867 0.0000 5 C 5.8242 6.0000 0.1758 4.0751 4.0751 0.0000 6 N 7.0364 7.0000 -0.0364 3.3766 3.3766 0.0000 7 C 5.9609 6.0000 0.0391 3.9330 3.9330 -0.0000 8 N 7.3744 7.0000 -0.3744 3.0420 3.0420 0.0000 9 C 6.2806 6.0000 -0.2806 3.8267 3.8267 -0.0000 10 O 8.4297 8.0000 -0.4297 2.0782 2.0782 -0.0000 11 O 8.4210 8.0000 -0.4210 2.0978 2.0978 0.0000 12 C 6.2882 6.0000 -0.2882 3.8230 3.8230 -0.0000 13 C 6.2872 6.0000 -0.2872 3.8245 3.8245 -0.0000 14 H 0.7903 1.0000 0.2097 0.9580 0.9580 -0.0000 15 H 0.8481 1.0000 0.1519 0.9684 0.9684 -0.0000 16 H 0.8429 1.0000 0.1571 0.9747 0.9747 0.0000 17 H 0.8526 1.0000 0.1474 0.9623 0.9623 0.0000 18 H 0.8447 1.0000 0.1553 0.9660 0.9660 -0.0000 19 H 0.8469 1.0000 0.1531 0.9562 0.9562 -0.0000 20 H 0.8391 1.0000 0.1609 0.9582 0.9582 -0.0000 21 H 0.8453 1.0000 0.1547 0.9686 0.9686 -0.0000 22 H 0.8491 1.0000 0.1509 0.9609 0.9609 -0.0000 23 H 0.8438 1.0000 0.1562 0.9727 0.9727 -0.0000 Mayer bond orders larger than 0.100000 B( 0-N , 1-C ) : 1.1355 B( 0-N , 3-C ) : 1.1325 B( 0-N , 13-C ) : 0.8927 B( 1-C , 2-N ) : 1.1299 B( 1-C , 10-O ) : 1.9280 B( 2-N , 5-C ) : 1.1305 B( 2-N , 9-C ) : 0.9022 B( 3-C , 4-C ) : 1.0638 B( 3-C , 11-O ) : 1.9744 B( 4-C , 5-C ) : 1.4224 B( 4-C , 6-N ) : 1.1391 B( 5-C , 8-N ) : 1.4038 B( 6-N , 7-C ) : 1.2980 B( 6-N , 12-C ) : 0.9002 B( 7-C , 8-N ) : 1.5248 B( 7-C , 14-H ) : 0.9347 B( 9-C , 15-H ) : 0.9606 B( 9-C , 16-H ) : 0.9569 B( 9-C , 17-H ) : 0.9620 B( 12-C , 18-H ) : 0.9612 B( 12-C , 19-H ) : 0.9589 B( 12-C , 20-H ) : 0.9567 B( 13-C , 21-H ) : 0.9581 B( 13-C , 22-H ) : 0.9654 B( 13-C , 23-H ) : 0.9560 ------- TIMINGS ------- Total SCF time: 0 days 0 hours 0 min 21 sec Total time .... 21.580 sec Sum of individual times .... 20.591 sec ( 95.4%) SCF preparation .... 0.889 sec ( 4.1%) Fock matrix formation .... 16.700 sec ( 77.4%) Startup .... 0.040 sec ( 0.2% of F) Split-RI-J .... 1.690 sec ( 10.1% of F) Chain of spheres X .... 11.005 sec ( 65.9% of F) XC integration .... 1.978 sec ( 11.8% of F) XC Preparation .... 0.000 sec ( 0.0% of XC) Basis function eval. .... 0.513 sec ( 25.9% of XC) Density eval. .... 0.475 sec ( 24.0% of XC) XC-Functional eval. .... 0.023 sec ( 1.2% of XC) XC-Potential eval. .... 0.373 sec ( 18.9% of XC) CPCM terms .... 2.411 sec ( 14.4% of F) Diagonalization .... 0.000 sec ( 0.0%) Density matrix formation .... 0.374 sec ( 1.7%) Total Energy calculation .... 0.307 sec ( 1.4%) Population analysis .... 0.107 sec ( 0.5%) Orbital Transformation .... 0.195 sec ( 0.9%) Orbital Orthonormalization .... 0.000 sec ( 0.0%) DIIS solution .... 1.297 sec ( 6.0%) SOSCF solution .... 0.721 sec ( 3.3%) Finished LeanSCF after 21.7 sec Maximum memory used throughout the entire LEANSCF-calculation: 53.0 MB ------------------------- -------------------- FINAL SINGLE POINT ENERGY -680.260800980188 ------------------------- -------------------- Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified ************************************************************ * Program running with 40 parallel MPI-processes * * working on a common directory * ************************************************************ ------------------------------------------------------------------------------ ORCA SCF GRADIENT CALCULATION ------------------------------------------------------------------------------ Nuc. rep. gradient (SHARK) ... done ( 0.0 sec) HCore & Overlap gradient (SHARK) ... done ( 0.1 sec) Split-RIJ-J gradient (SHARK) ... done ( 0.5 sec) done ( 5.7 sec) XC gradient ... done ( 0.7 sec) CPCM gradient ... done ( 0.9 sec) ------------------ CARTESIAN GRADIENT ------------------ 1 N : 0.024345991 0.026858652 -0.007117315 2 C : -0.000255823 0.003485479 0.010287594 3 N : 0.006770665 -0.032930314 -0.020558138 4 C : -0.007290904 0.005315151 0.005003506 5 C : 0.005101539 0.016472769 0.000696212 6 C : 0.021764536 -0.006485786 0.002379930 7 N : 0.008162158 0.013830460 0.001012466 8 C : -0.057761464 -0.005815136 0.007076181 9 N : -0.006852436 -0.009141593 0.000449628 10 C : -0.005794263 0.003588363 0.004538499 11 O : 0.009217425 -0.004481476 -0.000421241 12 O : 0.001263520 -0.001716453 -0.001017771 13 C : 0.001526056 -0.009962278 -0.001621541 14 C : -0.001613516 0.000134192 0.002397170 15 H : -0.010982022 -0.007000963 0.000688627 16 H : 0.005356462 -0.004415609 -0.003689414 17 H : -0.004631461 -0.007521102 -0.001277640 18 H : 0.001075903 -0.003861828 0.003704310 19 H : 0.002242105 0.007117927 -0.003452622 20 H : 0.000415915 0.003118683 0.004768313 21 H : -0.007047741 0.003499846 -0.000163888 22 H : 0.008201866 0.000139611 -0.004467243 23 H : 0.002837857 0.001148414 0.003946441 24 H : 0.003947632 0.008622992 -0.003162064 Difference to translation invariance: : 0.0000000000 0.0000000000 0.0000000000 Difference to rotation invariance: : -0.0001568839 0.0002577668 0.0000376308 Norm of the Cartesian gradient ... 0.0936880328 RMS gradient ... 0.0110412406 MAX gradient ... 0.0577614643 ------- TIMINGS ------- Total SCF gradient time .... 7.941 sec Densities .... 0.004 sec ( 0.0%) One electron gradient .... 0.093 sec ( 1.2%) RI-J Coulomb gradient .... 0.488 sec ( 6.1%) COSX gradient .... 5.666 sec ( 71.4%) XC gradient .... 0.743 sec ( 9.4%) CPCM gradient .... 0.938 sec ( 11.8%) A-Matrix (El+Nuc) .... 0.006 sec ( 0.1%) Potential .... 0.933 sec ( 11.7%) Maximum memory used throughout the entire SCFGRAD-calculation: 64.0 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 .... 24 Number of internal coordinates .... 119 Current Energy .... -680.260800980 Eh Current gradient norm .... 0.093688033 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 .... 0.970063465 Lowest eigenvalues of augmented Hessian: -0.026267095 0.013545470 0.014120221 0.015767516 0.016780377 Length of the computed step .... 0.250346041 The final length of the internal step .... 0.250346041 Converting the step to Cartesian space: Initial RMS(Int)= 0.0229491840 Transforming coordinates: Iter 0: RMS(Cart)= 0.0656574974 RMS(Int)= 0.5761357853 done Storing new coordinates .... done .--------------------. ----------------------|Geometry convergence|------------------------- Item value Tolerance Converged --------------------------------------------------------------------- RMS gradient 0.0103877886 0.0001000000 NO MAX gradient 0.0364689159 0.0003000000 NO RMS step 0.0229491840 0.0020000000 NO MAX step 0.0744058074 0.0040000000 NO ------------------------------------------------------------------------- ........................................................ Max(Bonds) 0.0394 Max(Angles) 3.02 Max(Dihed) 2.03 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 0.031471 -0.0342 1.4114 2. B(N 2,C 1) 1.4427 0.036118 -0.0394 1.4033 3. B(C 3,N 0) 1.4419 0.021249 -0.0225 1.4194 4. B(C 4,C 3) 1.4528 0.020146 -0.0203 1.4325 5. B(C 5,C 4) 1.4001 0.022401 -0.0188 1.3813 6. B(C 5,N 2) 1.4137 0.029013 -0.0289 1.3847 7. B(N 6,C 4) 1.4115 0.030480 -0.0292 1.3823 8. B(C 7,N 6) 1.3881 0.035102 -0.0316 1.3565 9. B(N 8,C 7) 1.3588 0.027439 -0.0227 1.3362 10. B(N 8,C 5) 1.3914 0.036469 -0.0333 1.3581 11. B(C 9,N 2) 1.4768 0.012146 -0.0148 1.4620 12. B(O 10,C 1) 1.2235 0.010227 -0.0051 1.2184 13. B(O 11,C 3) 1.2221 -0.001855 0.0009 1.2230 14. B(C 12,N 6) 1.4618 0.004511 -0.0052 1.4566 15. B(C 13,N 0) 1.4826 0.016649 -0.0208 1.4618 16. B(H 14,C 7) 1.0944 0.011886 -0.0165 1.0779 17. B(H 15,C 9) 1.0986 0.007621 -0.0107 1.0878 18. B(H 16,C 9) 1.0979 0.007663 -0.0108 1.0871 19. B(H 17,C 9) 1.0993 0.004673 -0.0066 1.0927 20. B(H 18,C 12) 1.0997 0.007844 -0.0111 1.0886 21. B(H 19,C 12) 1.0996 0.005513 -0.0078 1.0918 22. B(H 20,C 12) 1.0980 0.006783 -0.0095 1.0885 23. B(H 21,C 13) 1.0988 0.008235 -0.0116 1.0872 24. B(H 22,C 13) 1.0987 0.004779 -0.0067 1.0920 25. B(H 23,C 13) 1.0985 0.008376 -0.0118 1.0867 26. A(C 3,N 0,C 13) 119.08 0.007052 -0.99 118.09 27. A(C 1,N 0,C 13) 117.56 0.008314 -1.15 116.41 28. A(C 1,N 0,C 3) 121.86 -0.015516 2.37 124.24 29. A(N 0,C 1,N 2) 120.09 0.011269 -1.52 118.57 30. A(N 0,C 1,O 10) 120.06 -0.005459 0.78 120.85 31. A(N 2,C 1,O 10) 119.68 -0.005896 0.83 120.51 32. A(C 1,N 2,C 9) 119.29 0.009088 -0.99 118.30 33. A(C 1,N 2,C 5) 115.46 -0.009482 1.56 117.02 34. A(C 5,N 2,C 9) 119.45 -0.000288 0.37 119.82 35. A(N 0,C 3,C 4) 113.86 0.011933 -1.50 112.36 36. A(N 0,C 3,O 11) 119.96 -0.007488 0.94 120.90 37. A(C 4,C 3,O 11) 126.18 -0.004447 0.56 126.75 38. A(C 3,C 4,N 6) 131.28 -0.000036 -0.01 131.27 39. A(C 3,C 4,C 5) 123.27 -0.000200 -0.07 123.21 40. A(C 5,C 4,N 6) 105.45 0.000236 0.08 105.52 41. A(N 2,C 5,C 4) 122.56 0.001683 -0.31 122.25 42. A(C 4,C 5,N 8) 109.57 -0.010706 1.45 111.02 43. A(N 2,C 5,N 8) 127.80 0.009010 -1.11 126.69 44. A(C 7,N 6,C 12) 125.71 -0.005793 0.75 126.47 45. A(C 4,N 6,C 12) 126.13 -0.007901 1.06 127.19 46. A(C 4,N 6,C 7) 108.13 0.013693 -1.81 106.32 47. A(N 8,C 7,H 14) 124.09 0.005990 -0.65 123.45 48. A(N 6,C 7,H 14) 126.46 0.017093 -2.37 124.08 49. A(N 6,C 7,N 8) 109.45 -0.023083 3.02 112.47 50. A(C 5,N 8,C 7) 107.40 0.019857 -2.73 104.67 51. A(H 15,C 9,H 17) 108.35 -0.002180 0.49 108.84 52. A(N 2,C 9,H 17) 112.16 0.002549 -0.44 111.72 53. A(H 15,C 9,H 16) 108.47 -0.003320 0.57 109.04 54. A(N 2,C 9,H 16) 109.74 0.005590 -1.00 108.74 55. A(H 16,C 9,H 17) 108.63 -0.004165 0.61 109.24 56. A(N 2,C 9,H 15) 109.41 0.001194 -0.17 109.24 57. A(H 19,C 12,H 20) 108.56 -0.002701 0.40 108.96 58. A(H 18,C 12,H 20) 108.80 -0.002907 0.39 109.19 59. A(N 6,C 12,H 20) 110.26 0.005348 -0.97 109.29 60. A(H 18,C 12,H 19) 107.78 -0.002412 0.58 108.36 61. A(N 6,C 12,H 19) 110.76 0.000432 -0.05 110.71 62. A(N 6,C 12,H 18) 110.61 0.001916 -0.31 110.31 63. A(H 21,C 13,H 23) 108.02 -0.006015 1.01 109.03 64. A(N 0,C 13,H 23) 110.20 0.006555 -1.13 109.07 65. A(H 21,C 13,H 22) 108.51 -0.002769 0.52 109.03 66. A(N 0,C 13,H 22) 111.15 0.000154 -0.04 111.12 67. A(H 22,C 13,H 23) 108.61 -0.002774 0.47 109.08 68. A(N 0,C 13,H 21) 110.27 0.004429 -0.76 109.51 69. D(N 2,C 1,N 0,C 13) -174.99 0.001434 -0.61 -175.59 70. D(O 10,C 1,N 0,C 3) -165.59 -0.000522 -0.16 -165.75 71. D(O 10,C 1,N 0,C 13) 0.32 -0.000070 0.77 1.09 72. D(N 2,C 1,N 0,C 3) 19.11 0.000982 -1.54 17.57 73. D(C 5,N 2,C 1,O 10) 165.17 -0.000593 0.66 165.83 74. D(C 5,N 2,C 1,N 0) -19.51 -0.002074 2.03 -17.48 75. D(C 9,N 2,C 1,N 0) -172.57 -0.000331 -0.14 -172.70 76. D(C 9,N 2,C 1,O 10) 12.11 0.001151 -1.51 10.61 77. D(O 11,C 3,N 0,C 13) 5.85 0.000493 -1.02 4.83 78. D(O 11,C 3,N 0,C 1) 171.55 0.001058 -0.09 171.46 79. D(C 4,C 3,N 0,C 1) -9.33 0.000890 0.35 -8.98 80. D(C 4,C 3,N 0,C 13) -175.03 0.000325 -0.58 -175.61 81. D(N 6,C 4,C 3,N 0) -178.57 0.000325 -0.39 -178.96 82. D(C 5,C 4,C 3,O 11) -179.42 0.000191 0.38 -179.04 83. D(C 5,C 4,C 3,N 0) 1.52 0.000389 -0.09 1.43 84. D(N 6,C 4,C 3,O 11) 0.48 0.000127 0.08 0.56 85. D(N 8,C 5,C 4,N 6) -0.30 -0.000347 0.26 -0.04 86. D(N 8,C 5,C 4,C 3) 179.62 -0.000398 0.03 179.65 87. D(N 2,C 5,C 4,C 3) -3.32 -0.000392 0.55 -2.76 88. D(N 8,C 5,N 2,C 9) -18.46 -0.000375 1.27 -17.18 89. D(N 2,C 5,C 4,N 6) 176.76 -0.000342 0.79 177.54 90. D(N 8,C 5,N 2,C 1) -171.47 -0.001308 -0.51 -171.98 91. D(C 4,C 5,N 2,C 9) 165.05 0.000280 0.57 165.62 92. D(C 4,C 5,N 2,C 1) 12.04 -0.000653 -1.22 10.82 93. D(C 12,N 6,C 4,C 5) 178.97 0.000224 -0.26 178.72 94. D(C 12,N 6,C 4,C 3) -0.94 0.000280 0.00 -0.94 95. D(C 7,N 6,C 4,C 5) 0.37 0.000276 -0.18 0.19 96. D(C 7,N 6,C 4,C 3) -179.54 0.000331 0.08 -179.46 97. D(H 14,C 7,N 6,C 4) 179.96 -0.000039 -0.03 179.94 98. D(N 8,C 7,N 6,C 12) -178.92 0.000131 0.08 -178.84 99. D(N 8,C 7,N 6,C 4) -0.32 0.000040 0.01 -0.30 100. D(H 14,C 7,N 6,C 12) 1.36 0.000051 0.04 1.40 101. D(C 5,N 8,C 7,H 14) 179.85 -0.000164 0.19 180.04 102. D(C 5,N 8,C 7,N 6) 0.13 -0.000283 0.15 0.28 103. D(C 7,N 8,C 5,C 4) 0.12 0.000392 -0.26 -0.15 104. D(C 7,N 8,C 5,N 2) -176.75 0.000710 -0.86 -177.61 105. D(H 17,C 9,N 2,C 1) 69.63 -0.001910 1.24 70.87 106. D(H 16,C 9,N 2,C 5) 38.50 0.002494 -1.53 36.97 107. D(H 16,C 9,N 2,C 1) -169.52 -0.001648 1.03 -168.49 108. D(H 15,C 9,N 2,C 5) 157.40 0.002521 -1.53 155.87 109. D(H 15,C 9,N 2,C 1) -50.62 -0.001621 1.02 -49.60 110. D(H 20,C 12,N 6,C 4) 165.63 -0.000184 0.51 166.14 111. D(H 19,C 12,N 6,C 7) 104.17 0.000399 0.23 104.39 112. D(H 19,C 12,N 6,C 4) -74.19 0.000212 0.35 -73.85 113. D(H 18,C 12,N 6,C 7) -136.40 -0.001095 0.73 -135.67 114. D(H 18,C 12,N 6,C 4) 45.24 -0.001282 0.85 46.09 115. D(H 23,C 13,N 0,C 1) 159.05 0.000458 -0.34 158.71 116. D(H 22,C 13,N 0,C 3) 85.82 -0.001430 0.86 86.69 117. D(H 22,C 13,N 0,C 1) -80.49 0.001435 -0.53 -81.02 118. D(H 21,C 13,N 0,C 3) -153.80 -0.001863 0.99 -152.81 119. D(H 21,C 13,N 0,C 1) 39.89 0.001002 -0.41 39.48 ---------------------------------------------------------------------------- Geometry step timings: Preparation and reading OPT file: 0.000 s ( 0.673 %) Internal coordinates : 0.000 s ( 0.591 %) B/P matrices and projection : 0.002 s (34.862 %) Hessian update/contruction : 0.001 s (18.695 %) Making the step : 0.001 s (28.236 %) Converting the step to Cartesian: 0.000 s ( 3.425 %) Storing new data : 0.000 s ( 0.856 %) Checking convergence : 0.000 s ( 0.693 %) Final printing : 0.001 s (11.927 %) Total time : 0.005 s Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Time for energy+gradient : 34.845 s Time for complete geometry iter : 35.579 s ************************************************************* * GEOMETRY OPTIMIZATION CYCLE 2 * ************************************************************* --------------------------------- CARTESIAN COORDINATES (ANGSTROEM) --------------------------------- N 1.538945 0.670729 -0.215148 C 1.679150 -0.733778 -0.211759 N 0.524918 -1.523679 -0.326809 C 0.318066 1.352025 0.029708 C -0.802483 0.461037 0.079300 C -0.687389 -0.907773 -0.065195 N -2.150181 0.700444 0.271472 C -2.761029 -0.510352 0.237858 N -1.900222 -1.511229 0.030846 C 0.655951 -2.970230 -0.160451 O 2.781396 -1.251383 -0.171832 O 0.293225 2.567262 0.165392 C -2.791859 1.987820 0.500679 C 2.776967 1.447759 -0.193613 H -3.822169 -0.655101 0.359714 H 1.470822 -3.330457 -0.784639 H -0.269852 -3.443538 -0.477863 H 0.860919 -3.240818 0.878182 H -2.416652 2.727691 -0.204175 H -2.591369 2.344435 1.512981 H -3.867220 1.881931 0.369553 H 3.516335 0.970429 -0.831919 H 3.176799 1.522701 0.819750 H 2.575531 2.446776 -0.570732 ---------------------------- CARTESIAN COORDINATES (A.U.) ---------------------------- NO LB ZA FRAG MASS X Y Z 0 N 7.0000 0 14.007 2.908185 1.267495 -0.406571 1 C 6.0000 0 12.011 3.173134 -1.386639 -0.400167 2 N 7.0000 0 14.007 0.991951 -2.879336 -0.617580 3 C 6.0000 0 12.011 0.601057 2.554957 0.056141 4 C 6.0000 0 12.011 -1.516473 0.871234 0.149855 5 C 6.0000 0 12.011 -1.298977 -1.715443 -0.123200 6 N 7.0000 0 14.007 -4.063253 1.323647 0.513008 7 C 6.0000 0 12.011 -5.217590 -0.964425 0.449487 8 N 7.0000 0 14.007 -3.590899 -2.855810 0.058290 9 C 6.0000 0 12.011 1.239568 -5.612922 -0.303208 10 O 8.0000 0 15.999 5.256078 -2.364771 -0.324716 11 O 8.0000 0 15.999 0.554115 4.851422 0.312545 12 C 6.0000 0 12.011 -5.275848 3.756436 0.946146 13 C 6.0000 0 12.011 5.247708 2.735868 -0.365876 14 H 1.0000 0 1.008 -7.222853 -1.237961 0.679760 15 H 1.0000 0 1.008 2.779452 -6.293653 -1.482753 16 H 1.0000 0 1.008 -0.509946 -6.507344 -0.903030 17 H 1.0000 0 1.008 1.626900 -6.124259 1.659523 18 H 1.0000 0 1.008 -4.566811 5.154590 -0.385834 19 H 1.0000 0 1.008 -4.896978 4.430339 2.859120 20 H 1.0000 0 1.008 -7.307986 3.556334 0.698355 21 H 1.0000 0 1.008 6.644911 1.833845 -1.572098 22 H 1.0000 0 1.008 6.003280 2.877487 1.549103 23 H 1.0000 0 1.008 4.867048 4.623736 -1.078528 -------------------------------- INTERNAL COORDINATES (ANGSTROEM) -------------------------------- N 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 1.411491936199 0.00000000 0.00000000 N 2 1 0 1.403364695698 118.56678947 0.00000000 C 1 2 3 1.419389012871 124.23868543 17.57161157 C 4 1 2 1.432462348017 112.35038276 351.03545645 C 5 4 1 1.381219392495 123.20279026 1.42899971 N 5 4 1 1.382221137892 131.28434364 181.02658025 C 7 5 4 1.356573423021 106.32016431 180.54968387 N 8 7 5 1.336263388148 112.47564988 359.69380112 C 3 2 1 1.461970071161 118.28649651 187.29178423 O 2 1 3 1.218382622868 120.84177168 176.67385821 O 4 1 2 1.223040791989 120.89974978 171.46898860 C 7 5 4 1.456579499360 127.19258135 359.06912553 C 1 2 3 1.461826913103 116.40784973 184.42058938 H 8 7 5 1.077876648347 124.08029294 179.93424721 H 10 3 2 1.087837254461 109.23808068 310.39575314 H 10 3 2 1.087143508084 108.73712249 191.50015686 H 10 3 2 1.092696799023 111.71528397 70.86599772 H 13 7 5 1.088580723652 110.30276792 46.09319447 H 13 7 5 1.091844888666 110.71240408 286.15821650 H 13 7 5 1.088488997257 109.28621472 166.13945403 H 14 1 2 1.087171639955 109.50778013 39.48784796 H 14 1 2 1.091964732548 111.11558893 278.98819985 H 14 1 2 1.086659923013 109.06081425 158.71490399 --------------------------- INTERNAL COORDINATES (A.U.) --------------------------- N 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 2.667333199654 0.00000000 0.00000000 N 2 1 0 2.651974940883 118.56678947 0.00000000 C 1 2 3 2.682256511824 124.23868543 17.57161157 C 4 1 2 2.706961534907 112.35038276 351.03545645 C 5 4 1 2.610126382676 123.20279026 1.42899971 N 5 4 1 2.612019407132 131.28434364 181.02658025 C 7 5 4 2.563552250065 106.32016431 180.54968387 N 8 7 5 2.525171846385 112.47564988 359.69380112 C 3 2 1 2.762723050484 118.28649651 187.29178423 O 2 1 3 2.302409483549 120.84177168 176.67385821 O 4 1 2 2.311212147473 120.89974978 171.46898860 C 7 5 4 2.752536346075 127.19258135 359.06912553 C 1 2 3 2.762452520960 116.40784973 184.42058938 H 8 7 5 2.036891671524 124.08029294 179.93424721 H 10 3 2 2.055714489209 109.23808068 310.39575314 H 10 3 2 2.054403498549 108.73712249 191.50015686 H 10 3 2 2.064897697566 111.71528397 70.86599772 H 13 7 5 2.057119442367 110.30276792 46.09319447 H 13 7 5 2.063287820300 110.71240408 286.15821650 H 13 7 5 2.056946104603 109.28621472 166.13945403 H 14 1 2 2.054456660081 109.50778013 39.48784796 H 14 1 2 2.063514292417 111.11558893 278.98819985 H 14 1 2 2.053489655202 109.06081425 158.71490399 Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified ************************************************************ * Program running with 40 parallel MPI-processes * * working on a common directory * ************************************************************ ------------------------------------------------------------------------------ ___ / \ - 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 ... 24 Number of basis functions ... 494 Number of shells ... 194 Maximum angular momentum ... 3 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 ... 796 # of shells in Aux-J ... 260 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 = 194 => 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 ... 18915 Shell pairs after pre-screening ... 15692 Total number of primitive shell pairs ... 58308 Primitive shell pairs kept ... 33971 la=0 lb=0: 3951 shell pairs la=1 lb=0: 4379 shell pairs la=1 lb=1: 1229 shell pairs la=2 lb=0: 2319 shell pairs la=2 lb=1: 1290 shell pairs la=2 lb=2: 363 shell pairs la=3 lb=0: 1102 shell pairs la=3 lb=1: 626 shell pairs la=3 lb=2: 343 shell pairs la=3 lb=3: 90 shell pairs Checking whether 4 symmetric matrices of dimension 494 fit in memory :Max Core in MB = 4096.00 MB in use = 24.78 MB left = 4071.22 MB needed = 3.73 Data fit in memory = YES Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.0 sec) Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 927.425845149381 Eh Diagonalization of the overlap matrix: Smallest eigenvalue ... 3.890e-05 Time for diagonalization ... 0.038 sec Threshold for overlap eigenvalues ... 1.000e-07 Number of eigenvalues below threshold ... 0 Time for construction of square roots ... 0.023 sec Total time needed ... 0.064 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 ... 116127 Total number of batches ... 1827 Average number of points per batch ... 63 Average number of grid points per atom ... 4839 -------------------- COSX GRID GENERATION -------------------- GRIDX 1 ------- General Integration Accuracy IntAcc ... 3.816 Radial Grid Type RadialGrid ... OptM3 with GC (2021) Angular Grid (max. ang.) AngularGrid ... 1 (Lebedev-50) 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 ... on Rotationally invariant grid construction ... off Angular grids for H and He will be reduced by one unit Total number of grid points ... 14828 Total number of batches ... 130 Average number of points per batch ... 114 Average number of grid points per atom ... 618 UseSFitting ... on GRIDX 2 ------- General Integration Accuracy IntAcc ... 4.020 Radial Grid Type RadialGrid ... OptM3 with GC (2021) Angular Grid (max. ang.) AngularGrid ... 2 (Lebedev-110) 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 ... on Rotationally invariant grid construction ... off Angular grids for H and He will be reduced by one unit Total number of grid points ... 32441 Total number of batches ... 267 Average number of points per batch ... 121 Average number of grid points per atom ... 1352 UseSFitting ... on GRIDX 3 ------- General Integration Accuracy IntAcc ... 4.338 Radial Grid Type RadialGrid ... OptM3 with GC (2021) Angular Grid (max. ang.) AngularGrid ... 3 (Lebedev-194) 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 ... on Rotationally invariant grid construction ... off Angular grids for H and He will be reduced by one unit Total number of grid points ... 71239 Total number of batches ... 570 Average number of points per batch ... 124 Average number of grid points per atom ... 2968 UseSFitting ... on Grids setup in 1.5 sec Initializing property integral containers ... done ( 0.0 sec) SHARK setup successfully completed in 1.8 seconds Maximum memory used throughout the entire STARTUP-calculation: 44.9 MB Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified ************************************************************ * Program running with 40 parallel MPI-processes * * working on a common directory * ************************************************************ Occupation numbers will be reassigned to an Aufbau configuration **** ENERGY FILE WAS UPDATED (caffeine_opt_cpcm_wat.en.tmp) **** Finished Guess after 1.1 sec Maximum memory used throughout the entire GUESS-calculation: 33.8 MB Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified ************************************************************ * Program running with 40 parallel MPI-processes * * working on a common directory * ************************************************************ -------------------- CPCM SOLVATION MODEL -------------------- CPCM parameters: Epsilon ... 80.1510 Refrac ... 1.3328 Rsolv ... 1.3000 Surface type ... GAUSSIAN VDW Discretization scheme ... Constant charge density Threshold for H atoms ... 5.0000 (charges/Ang^2) Threshold for non-H atoms ... 5.0000 (charges/Ang^2) Epsilon function type ... CPCM Solvent: ... WATER Radii: Scheme ... Element-dependent radii Radius for N used is 3.5149 Bohr (= 1.8600 Ang.) Radius for C used is 3.8550 Bohr (= 2.0400 Ang.) Radius for O used is 3.4469 Bohr (= 1.8240 Ang.) Radius for H used is 2.4944 Bohr (= 1.3200 Ang.) Calculating surface ... done! ( 0.0s) Cavity surface points ... 2085 Cavity Volume ... 1481.8201 Cavity Surface-area ... 792.9566 Calculating surface distance matrix ... done! ( 0.0s) Performing Cholesky decomposition & store ... done! ( 0.1s) Overall time for CPCM initialization ... 0.1s ----------------------------------------D-I-I-S-------------------------------------------- Iteration Energy (Eh) Delta-E RMSDP MaxDP DIISErr Damp Time(sec) ------------------------------------------------------------------------------------------- *** Starting incremental Fock matrix formation *** 1 -680.2733414088507971 0.00e+00 6.52e-04 2.57e-03 1.45e-02 0.700 1.8 2 -680.2744776182138366 -1.14e-03 5.56e-04 2.55e-03 1.01e-02 0.700 1.1 ***Turning on AO-DIIS*** 3 -680.2752809807035419 -8.03e-04 4.34e-04 2.39e-03 7.10e-03 0.700 1.2 4 -680.2758453758407313 -5.64e-04 1.13e-03 7.13e-03 5.18e-03 0.000 1.0 *** Initializing SOSCF *** ---------------------------------------S-O-S-C-F-------------------------------------- Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec) -------------------------------------------------------------------------------------- 5 -680.2772260141879315 -1.38e-03 1.09e-04 7.68e-04 9.20e-04 1.4 *** Restarting incremental Fock matrix formation *** 6 -680.2772329101977675 -6.90e-06 9.51e-05 8.76e-04 1.84e-04 1.9 7 -680.2772327659891971 1.44e-07 3.95e-05 3.08e-04 1.51e-04 1.2 8 -680.2772344686674160 -1.70e-06 1.64e-05 1.19e-04 3.99e-05 1.5 9 -680.2772343805353330 8.81e-08 1.12e-05 6.98e-05 5.00e-05 1.1 10 -680.2772345577149053 -1.77e-07 7.00e-06 8.38e-05 6.79e-06 1.2 11 -680.2772345606928184 -2.98e-09 3.24e-06 3.06e-05 1.04e-05 1.0 **** Energy Check signals convergence **** ***************************************************** * SUCCESS * * SCF CONVERGED AFTER 11 CYCLES * ***************************************************** Recomputing exchange energy using gridx3 ... done ( 1.914 sec) Old exchange energy : -17.604659004 Eh New exchange energy : -17.604632849 Eh Exchange energy change after final integration : 0.000026155 Eh Total energy after final integration : -680.277208413 Eh **** ENERGY FILE WAS UPDATED (caffeine_opt_cpcm_wat.en.tmp) **** ---------------- TOTAL SCF ENERGY ---------------- Total Energy : -680.27720841317409 Eh -18511.28394 eV Components: Nuclear Repulsion : 927.42584514938051 Eh 25236.54025 eV Electronic Energy : -1607.68090388247083 Eh -43747.22146 eV One Electron Energy: -2765.67866348940242 Eh -75257.94247 eV Two Electron Energy: 1157.99775960693160 Eh 31510.72101 eV CPCM Dielectric : -0.02217583510524 Eh -0.60344 eV Virial components: Potential Energy : -1357.46309623676098 Eh -36938.44876 eV Kinetic Energy : 677.18588782358688 Eh 18427.16483 eV Virial Ratio : 2.00456495128616 DFT components: N(Alpha) : 51.000043594625 electrons N(Beta) : 51.000043594625 electrons N(Total) : 102.000087189251 electrons E(X) : -70.048135345785 Eh E(C) : -4.155741312033 Eh E(XC) : -74.203876657818 Eh CPCM Solvation Model Properties: Surface-charge : -0.02549559215133 Corrected charge : 0.00000000000000 Outlying charge corr. : 0.00004201444974 Eh 0.00114 eV Free-energy (cav+disp) : This term is not implemented in the current solvation scheme --------------- SCF CONVERGENCE --------------- Last Energy change ... 2.9779e-09 Tolerance : 1.0000e-08 Last MAX-Density change ... 3.0576e-05 Tolerance : 1.0000e-07 Last RMS-Density change ... 3.2412e-06 Tolerance : 5.0000e-09 Last DIIS Error ... 9.1991e-04 Tolerance : 5.0000e-07 Last Orbital Gradient ... 1.0435e-05 Tolerance : 1.0000e-05 Last Orbital Rotation ... 2.0092e-05 Tolerance : 1.0000e-05 Total SCF time: 0 days 0 hours 0 min 19 sec Finished LeanSCF after 19.2 sec Maximum memory used throughout the entire LEANSCF-calculation: 53.4 MB ------------------------- -------------------- FINAL SINGLE POINT ENERGY -680.277208413174 ------------------------- -------------------- Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified ************************************************************ * Program running with 40 parallel MPI-processes * * working on a common directory * ************************************************************ ------------------------------------------------------------------------------ ORCA SCF GRADIENT CALCULATION ------------------------------------------------------------------------------ Nuc. rep. gradient (SHARK) ... done ( 0.0 sec) HCore & Overlap gradient (SHARK) ... done ( 0.1 sec) Split-RIJ-J gradient (SHARK) ... done ( 0.4 sec) done ( 5.7 sec) XC gradient ... done ( 0.8 sec) CPCM gradient ... done ( 0.8 sec) ------------------ CARTESIAN GRADIENT ------------------ 1 N : 0.011453096 0.011630498 -0.005611945 2 C : 0.005162530 0.001622750 0.008016637 3 N : -0.000491404 -0.015477480 -0.014790518 4 C : -0.003370993 0.005093822 0.003482069 5 C : -0.004872544 0.001560765 0.000342579 6 C : 0.003327734 0.000698810 0.005599414 7 N : 0.008879459 0.005170457 -0.000307379 8 C : -0.014454636 -0.001294986 0.002043631 9 N : -0.001164545 -0.001680013 -0.000305820 10 C : -0.002357148 0.004059309 0.004234672 11 O : -0.005008024 0.001370566 -0.000458940 12 O : 0.000582829 -0.004906684 -0.000885685 13 C : 0.001499624 -0.004833166 -0.001754715 14 C : -0.003119550 -0.002357797 0.001955110 15 H : 0.000832899 -0.003958762 -0.000490856 16 H : 0.000614362 -0.000920785 -0.000486284 17 H : 0.000039716 -0.001694116 -0.000216068 18 H : 0.000294123 -0.001528515 0.000030578 19 H : -0.000010370 0.001922000 0.000472904 20 H : -0.000490674 0.001293751 0.000643517 21 H : -0.000850059 0.002096555 0.000118600 22 H : 0.001384669 0.000984123 -0.000872436 23 H : 0.000184916 0.000217740 0.000189415 24 H : 0.001933991 0.000931158 -0.000948478 Difference to translation invariance: : 0.0000000000 0.0000000000 0.0000000000 Difference to rotation invariance: : -0.0001655118 0.0002706184 0.0001545346 Norm of the Cartesian gradient ... 0.0384398015 RMS gradient ... 0.0045301740 MAX gradient ... 0.0154774802 ------- TIMINGS ------- Total SCF gradient time .... 7.803 sec Densities .... 0.004 sec ( 0.1%) One electron gradient .... 0.093 sec ( 1.2%) RI-J Coulomb gradient .... 0.406 sec ( 5.2%) COSX gradient .... 5.719 sec ( 73.3%) XC gradient .... 0.779 sec ( 10.0%) CPCM gradient .... 0.784 sec ( 10.0%) A-Matrix (El+Nuc) .... 0.006 sec ( 0.1%) Potential .... 0.778 sec ( 10.0%) Maximum memory used throughout the entire SCFGRAD-calculation: 64.4 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 .... 24 Number of internal coordinates .... 119 Current Energy .... -680.277208413 Eh Current gradient norm .... 0.038439801 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 .... 0.965262916 Lowest eigenvalues of augmented Hessian: -0.003907352 0.013550201 0.014120702 0.015785661 0.016779018 Length of the computed step .... 0.270683252 The final length of the internal step .... 0.270683252 Converting the step to Cartesian space: Initial RMS(Int)= 0.0248134930 Transforming coordinates: Iter 0: RMS(Cart)= 0.0354149095 RMS(Int)= 0.0250267507 done Storing new coordinates .... done The predicted energy change is .... -0.002096821 Previously predicted energy change .... -0.013956668 Actually observed energy change .... -0.016407433 Ratio of predicted to observed change .... 1.175598113 New trust radius .... 0.450000000 .--------------------. ----------------------|Geometry convergence|------------------------- Item value Tolerance Converged --------------------------------------------------------------------- Energy change -0.0164074330 0.0000050000 NO RMS gradient 0.0026339376 0.0001000000 NO MAX gradient 0.0111457140 0.0003000000 NO RMS step 0.0248134930 0.0020000000 NO MAX step 0.0872998319 0.0040000000 NO ------------------------------------------------------------------------- ........................................................ Max(Bonds) 0.0185 Max(Angles) 1.72 Max(Dihed) 5.00 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) 1.4115 0.007969 -0.0132 1.3983 2. B(N 2,C 1) 1.4034 0.011146 -0.0185 1.3849 3. B(C 3,N 0) 1.4194 0.004996 -0.0078 1.4115 4. B(C 4,C 3) 1.4325 0.005096 -0.0076 1.4248 5. B(C 5,C 4) 1.3812 0.003904 -0.0053 1.3759 6. B(C 5,N 2) 1.3847 0.005792 -0.0095 1.3752 7. B(N 6,C 4) 1.3822 0.000037 -0.0013 1.3809 8. B(C 7,N 6) 1.3566 0.009878 -0.0135 1.3430 9. B(N 8,C 7) 1.3363 0.003846 -0.0055 1.3307 10. B(N 8,C 5) 1.3581 0.005228 -0.0081 1.3500 11. B(C 9,N 2) 1.4620 0.000361 -0.0013 1.4607 12. B(O 10,C 1) 1.2184 -0.005128 0.0031 1.2215 13. B(O 11,C 3) 1.2230 -0.004985 0.0033 1.2264 14. B(C 12,N 6) 1.4566 0.000278 -0.0007 1.4559 15. B(C 13,N 0) 1.4618 0.000212 -0.0013 1.4605 16. B(H 14,C 7) 1.0779 -0.000344 -0.0000 1.0778 17. B(H 15,C 9) 1.0878 0.001045 -0.0025 1.0854 18. B(H 16,C 9) 1.0871 0.000769 -0.0019 1.0852 19. B(H 17,C 9) 1.0927 0.000460 -0.0012 1.0915 20. B(H 18,C 12) 1.0886 0.000998 -0.0024 1.0862 21. B(H 19,C 12) 1.0918 0.000928 -0.0021 1.0897 22. B(H 20,C 12) 1.0885 0.000621 -0.0016 1.0869 23. B(H 21,C 13) 1.0872 0.001020 -0.0025 1.0847 24. B(H 22,C 13) 1.0920 0.000264 -0.0008 1.0912 25. B(H 23,C 13) 1.0867 0.000824 -0.0021 1.0846 26. A(C 3,N 0,C 13) 118.08 0.003948 -0.62 117.47 27. A(C 1,N 0,C 13) 116.41 0.002205 -0.26 116.15 28. A(C 1,N 0,C 3) 124.24 -0.006391 1.68 125.92 29. A(N 0,C 1,N 2) 118.57 0.005329 -1.04 117.53 30. A(N 0,C 1,O 10) 120.84 -0.001646 0.42 121.26 31. A(N 2,C 1,O 10) 120.51 -0.003729 0.76 121.27 32. A(C 1,N 2,C 9) 118.29 0.003437 0.18 118.46 33. A(C 1,N 2,C 5) 117.01 -0.004641 1.72 118.73 34. A(C 5,N 2,C 9) 119.81 0.000216 0.86 120.66 35. A(N 0,C 3,C 4) 112.35 0.003108 -0.51 111.84 36. A(N 0,C 3,O 11) 120.90 -0.002161 0.36 121.26 37. A(C 4,C 3,O 11) 126.75 -0.000946 0.15 126.89 38. A(C 3,C 4,N 6) 131.28 -0.002257 0.38 131.66 39. A(C 3,C 4,C 5) 123.20 0.001412 -0.27 122.93 40. A(C 5,C 4,N 6) 105.51 0.000844 -0.11 105.40 41. A(N 2,C 5,C 4) 122.24 0.000778 -0.22 122.02 42. A(C 4,C 5,N 8) 111.01 -0.001413 0.39 111.40 43. A(N 2,C 5,N 8) 126.70 0.000619 -0.10 126.59 44. A(C 7,N 6,C 12) 126.47 0.000213 -0.01 126.46 45. A(C 4,N 6,C 12) 127.19 -0.002694 0.55 127.74 46. A(C 4,N 6,C 7) 106.32 0.002479 -0.53 105.79 47. A(N 8,C 7,H 14) 123.44 -0.001626 0.41 123.85 48. A(N 6,C 7,H 14) 124.08 0.006643 -1.41 122.67 49. A(N 6,C 7,N 8) 112.48 -0.005016 1.00 113.48 50. A(C 5,N 8,C 7) 104.68 0.003105 -0.74 103.94 51. A(H 15,C 9,H 17) 108.84 -0.000693 0.21 109.05 52. A(N 2,C 9,H 17) 111.72 0.001805 -0.47 111.24 53. A(H 15,C 9,H 16) 109.04 -0.001217 0.39 109.43 54. A(N 2,C 9,H 16) 108.74 0.001522 -0.41 108.32 55. A(H 16,C 9,H 17) 109.24 -0.001766 0.34 109.58 56. A(N 2,C 9,H 15) 109.24 0.000278 -0.03 109.21 57. A(H 19,C 12,H 20) 108.96 -0.001575 0.33 109.29 58. A(H 18,C 12,H 20) 109.19 -0.001759 0.37 109.56 59. A(N 6,C 12,H 20) 109.29 0.002737 -0.72 108.56 60. A(H 18,C 12,H 19) 108.36 -0.001710 0.55 108.92 61. A(N 6,C 12,H 19) 110.71 0.000822 -0.18 110.54 62. A(N 6,C 12,H 18) 110.30 0.001369 -0.31 109.99 63. A(H 21,C 13,H 23) 109.02 -0.002660 0.75 109.77 64. A(N 0,C 13,H 23) 109.06 0.002469 -0.61 108.45 65. A(H 21,C 13,H 22) 109.02 -0.000594 0.15 109.17 66. A(N 0,C 13,H 22) 111.12 -0.000141 -0.01 111.11 67. A(H 22,C 13,H 23) 109.08 -0.000462 0.07 109.15 68. A(N 0,C 13,H 21) 109.51 0.001315 -0.32 109.19 69. D(N 2,C 1,N 0,C 13) -175.58 0.000696 -0.31 -175.89 70. D(O 10,C 1,N 0,C 3) -165.75 0.000261 -1.78 -167.54 71. D(O 10,C 1,N 0,C 13) 1.09 -0.000344 1.87 2.96 72. D(N 2,C 1,N 0,C 3) 17.57 0.001301 -3.96 13.61 73. D(C 5,N 2,C 1,O 10) 165.83 -0.001028 2.84 168.68 74. D(C 5,N 2,C 1,N 0) -17.48 -0.001995 5.00 -12.48 75. D(C 9,N 2,C 1,N 0) -172.71 0.000332 -1.23 -173.94 76. D(C 9,N 2,C 1,O 10) 10.61 0.001299 -3.39 7.22 77. D(O 11,C 3,N 0,C 13) 4.82 0.000898 -2.59 2.23 78. D(O 11,C 3,N 0,C 1) 171.47 0.000043 1.17 172.64 79. D(C 4,C 3,N 0,C 1) -8.96 0.000175 1.00 -7.96 80. D(C 4,C 3,N 0,C 13) -175.61 0.001030 -2.76 -178.37 81. D(N 6,C 4,C 3,N 0) -178.97 0.000028 0.02 -178.96 82. D(C 5,C 4,C 3,O 11) -179.04 0.000233 0.08 -178.95 83. D(C 5,C 4,C 3,N 0) 1.43 0.000096 0.26 1.69 84. D(N 6,C 4,C 3,O 11) 0.56 0.000165 -0.16 0.40 85. D(N 8,C 5,C 4,N 6) -0.04 -0.000102 0.09 0.05 86. D(N 8,C 5,C 4,C 3) 179.65 -0.000168 -0.10 179.54 87. D(N 2,C 5,C 4,C 3) -2.76 -0.000529 1.06 -1.70 88. D(N 8,C 5,N 2,C 9) -17.18 -0.001400 4.07 -13.11 89. D(N 2,C 5,C 4,N 6) 177.55 -0.000464 1.25 178.80 90. D(N 8,C 5,N 2,C 1) -172.01 0.000158 -1.99 -174.01 91. D(C 4,C 5,N 2,C 9) 165.63 -0.000929 2.67 168.29 92. D(C 4,C 5,N 2,C 1) 10.79 0.000629 -3.40 7.40 93. D(C 12,N 6,C 4,C 5) 178.72 0.000061 -0.10 178.62 94. D(C 12,N 6,C 4,C 3) -0.93 0.000117 0.11 -0.82 95. D(C 7,N 6,C 4,C 5) 0.20 0.000080 -0.14 0.06 96. D(C 7,N 6,C 4,C 3) -179.45 0.000135 0.08 -179.38 97. D(H 14,C 7,N 6,C 4) 179.93 -0.000026 0.01 179.95 98. D(N 8,C 7,N 6,C 12) -178.84 0.000055 0.09 -178.74 99. D(N 8,C 7,N 6,C 4) -0.31 -0.000020 0.14 -0.17 100. D(H 14,C 7,N 6,C 12) 1.40 0.000049 -0.03 1.37 101. D(C 5,N 8,C 7,H 14) -179.96 -0.000015 0.03 -179.93 102. D(C 5,N 8,C 7,N 6) 0.28 -0.000044 -0.09 0.19 103. D(C 7,N 8,C 5,C 4) -0.14 0.000076 0.00 -0.14 104. D(C 7,N 8,C 5,N 2) -177.60 0.000456 -1.24 -178.83 105. D(H 17,C 9,N 2,C 1) 70.87 -0.001200 2.60 73.47 106. D(H 16,C 9,N 2,C 5) 36.98 0.002335 -4.25 32.73 107. D(H 16,C 9,N 2,C 1) -168.50 -0.001255 2.44 -166.06 108. D(H 15,C 9,N 2,C 5) 155.88 0.001918 -4.04 151.84 109. D(H 15,C 9,N 2,C 1) -49.60 -0.001672 2.65 -46.95 110. D(H 20,C 12,N 6,C 4) 166.14 -0.000368 1.31 167.45 111. D(H 19,C 12,N 6,C 7) 104.39 -0.000060 1.19 105.58 112. D(H 19,C 12,N 6,C 4) -73.84 -0.000055 1.15 -72.69 113. D(H 18,C 12,N 6,C 7) -135.67 -0.000775 1.56 -134.11 114. D(H 18,C 12,N 6,C 4) 46.09 -0.000771 1.52 47.62 115. D(H 23,C 13,N 0,C 1) 158.71 -0.000112 -0.75 157.96 116. D(H 22,C 13,N 0,C 3) 86.68 -0.001146 2.80 89.48 117. D(H 22,C 13,N 0,C 1) -81.01 0.000828 -1.07 -82.08 118. D(H 21,C 13,N 0,C 3) -152.82 -0.001113 2.77 -150.05 119. D(H 21,C 13,N 0,C 1) 39.49 0.000861 -1.10 38.39 ---------------------------------------------------------------------------- Geometry step timings: Preparation and reading OPT file: 0.000 s ( 0.510 %) Internal coordinates : 0.000 s ( 0.755 %) B/P matrices and projection : 0.002 s (43.846 %) Hessian update/contruction : 0.001 s (10.635 %) Making the step : 0.001 s (27.169 %) Converting the step to Cartesian: 0.000 s ( 3.348 %) Storing new data : 0.000 s ( 0.776 %) Checking convergence : 0.000 s ( 0.776 %) Final printing : 0.001 s (12.166 %) Total time : 0.005 s Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Time for energy+gradient : 31.943 s Time for complete geometry iter : 32.660 s ************************************************************* * GEOMETRY OPTIMIZATION CYCLE 3 * ************************************************************* --------------------------------- CARTESIAN COORDINATES (ANGSTROEM) --------------------------------- N 1.530656 0.649528 -0.175649 C 1.682053 -0.740377 -0.199526 N 0.531010 -1.507486 -0.268288 C 0.325027 1.346316 0.055155 C -0.795777 0.467482 0.091366 C -0.681199 -0.896438 -0.047965 N -2.144378 0.705980 0.268081 C -2.736944 -0.498592 0.226384 N -1.884797 -1.502426 0.033463 C 0.659481 -2.958471 -0.159717 O 2.788443 -1.257680 -0.182931 O 0.309744 2.565238 0.189087 C -2.801409 1.986133 0.489821 C 2.764463 1.430770 -0.199325 H -3.801204 -0.627598 0.337868 H 1.460712 -3.295682 -0.809599 H -0.275892 -3.408288 -0.476616 H 0.881258 -3.260203 0.865569 H -2.441720 2.717340 -0.228337 H -2.598708 2.350496 1.496619 H -3.872727 1.851129 0.365787 H 3.476324 0.952536 -0.863518 H 3.200441 1.507361 0.798029 H 2.533743 2.425632 -0.564459 ---------------------------- CARTESIAN COORDINATES (A.U.) ---------------------------- NO LB ZA FRAG MASS X Y Z 0 N 7.0000 0 14.007 2.892520 1.227430 -0.331929 1 C 6.0000 0 12.011 3.178620 -1.399110 -0.377050 2 N 7.0000 0 14.007 1.003463 -2.848736 -0.506991 3 C 6.0000 0 12.011 0.614212 2.544168 0.104228 4 C 6.0000 0 12.011 -1.503800 0.883413 0.172656 5 C 6.0000 0 12.011 -1.287280 -1.694022 -0.090640 6 N 7.0000 0 14.007 -4.052286 1.334109 0.506600 7 C 6.0000 0 12.011 -5.172075 -0.942202 0.427804 8 N 7.0000 0 14.007 -3.561750 -2.839173 0.063237 9 C 6.0000 0 12.011 1.246238 -5.590700 -0.301820 10 O 8.0000 0 15.999 5.269393 -2.376670 -0.345690 11 O 8.0000 0 15.999 0.585332 4.847597 0.357322 12 C 6.0000 0 12.011 -5.293897 3.753248 0.925628 13 C 6.0000 0 12.011 5.224078 2.703763 -0.376671 14 H 1.0000 0 1.008 -7.183234 -1.185989 0.638479 15 H 1.0000 0 1.008 2.760345 -6.227936 -1.529921 16 H 1.0000 0 1.008 -0.521360 -6.440731 -0.900673 17 H 1.0000 0 1.008 1.665336 -6.160891 1.635688 18 H 1.0000 0 1.008 -4.614181 5.135029 -0.431494 19 H 1.0000 0 1.008 -4.910846 4.441794 2.828201 20 H 1.0000 0 1.008 -7.318394 3.498126 0.691238 21 H 1.0000 0 1.008 6.569300 1.800032 -1.631813 22 H 1.0000 0 1.008 6.047957 2.848500 1.508056 23 H 1.0000 0 1.008 4.788081 4.583780 -1.066673 -------------------------------- INTERNAL COORDINATES (ANGSTROEM) -------------------------------- N 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 1.398330089238 0.00000000 0.00000000 N 2 1 0 1.384949759444 117.47849289 0.00000000 C 1 2 3 1.411497520890 125.87000262 13.62067995 C 4 1 2 1.424731768965 111.81374383 352.13608094 C 3 2 1 1.375272141007 118.58830148 347.51435923 N 5 4 1 1.380881464740 131.68248161 181.00027885 C 7 5 4 1.343081549294 105.78389420 180.66523513 N 8 7 5 1.330810417995 113.48465968 359.83750685 C 3 2 1 1.460701948503 118.25634315 186.00759852 O 2 1 3 1.221464114720 121.25157151 178.80568890 O 4 1 2 1.226353568660 121.27608000 172.69499024 C 7 5 4 1.455902378282 127.74111604 359.20982763 C 1 2 3 1.460540825598 116.09986743 184.21293151 H 8 7 5 1.077830649105 122.66867381 179.94118599 H 10 3 2 1.085370443569 109.21062899 313.02005088 H 10 3 2 1.085210754117 108.31414909 193.91591996 H 10 3 2 1.091529512485 111.24021357 73.44756909 H 13 7 5 1.086182178247 109.98542733 47.61690004 H 13 7 5 1.089720063042 110.53444572 287.31352101 H 13 7 5 1.086891406492 108.55554047 167.45896752 H 14 1 2 1.084714534054 109.17682116 38.45167916 H 14 1 2 1.091172951316 111.11571304 277.98497374 H 14 1 2 1.084575516469 108.44577428 157.99644276 --------------------------- INTERNAL COORDINATES (A.U.) --------------------------- N 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 2.642460913481 0.00000000 0.00000000 N 2 1 0 2.617175754590 117.47849289 0.00000000 C 1 2 3 2.667343753191 125.87000262 13.62067995 C 4 1 2 2.692352857641 111.81374383 352.13608094 C 3 2 1 2.598887706115 118.58830148 347.51435923 N 5 4 1 2.609487791767 131.68248161 181.00027885 C 7 5 4 2.538056303688 105.78389420 180.66523513 N 8 7 5 2.514867226181 113.48465968 359.83750685 C 3 2 1 2.760326645955 118.25634315 186.00759852 O 2 1 3 2.308232659234 121.25157151 178.80568890 O 4 1 2 2.317472388124 121.27608000 172.69499024 C 7 5 4 2.751256772678 127.74111604 359.20982763 C 1 2 3 2.760022167791 116.09986743 184.21293151 H 8 7 5 2.036804745555 122.66867381 179.94118599 H 10 3 2 2.051052892197 109.21062899 313.02005088 H 10 3 2 2.050751122867 108.31414909 193.91591996 H 10 3 2 2.062691845689 111.24021357 73.44756909 H 13 7 5 2.052586848434 109.98542733 47.61690004 H 13 7 5 2.059272481789 110.53444572 287.31352101 H 13 7 5 2.053927095582 108.55554047 167.45896752 H 14 1 2 2.049813402846 109.17682116 38.45167916 H 14 1 2 2.062018042729 111.11571304 277.98497374 H 14 1 2 2.049550697682 108.44577428 157.99644276 Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified ************************************************************ * Program running with 40 parallel MPI-processes * * working on a common directory * ************************************************************ ------------------------------------------------------------------------------ ___ / \ - 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 ... 24 Number of basis functions ... 494 Number of shells ... 194 Maximum angular momentum ... 3 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 ... 796 # of shells in Aux-J ... 260 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 = 194 => 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 ... 18915 Shell pairs after pre-screening ... 15723 Total number of primitive shell pairs ... 58308 Primitive shell pairs kept ... 34065 la=0 lb=0: 3962 shell pairs la=1 lb=0: 4386 shell pairs la=1 lb=1: 1232 shell pairs la=2 lb=0: 2317 shell pairs la=2 lb=1: 1292 shell pairs la=2 lb=2: 363 shell pairs la=3 lb=0: 1106 shell pairs la=3 lb=1: 632 shell pairs la=3 lb=2: 343 shell pairs la=3 lb=3: 90 shell pairs Checking whether 4 symmetric matrices of dimension 494 fit in memory :Max Core in MB = 4096.00 MB in use = 24.82 MB left = 4071.18 MB needed = 3.73 Data fit in memory = YES Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.0 sec) Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 930.916799158082 Eh Diagonalization of the overlap matrix: Smallest eigenvalue ... 3.696e-05 Time for diagonalization ... 0.038 sec Threshold for overlap eigenvalues ... 1.000e-07 Number of eigenvalues below threshold ... 0 Time for construction of square roots ... 0.023 sec Total time needed ... 0.065 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 ... 116077 Total number of batches ... 1826 Average number of points per batch ... 63 Average number of grid points per atom ... 4837 -------------------- COSX GRID GENERATION -------------------- GRIDX 1 ------- General Integration Accuracy IntAcc ... 3.816 Radial Grid Type RadialGrid ... OptM3 with GC (2021) Angular Grid (max. ang.) AngularGrid ... 1 (Lebedev-50) 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 ... on Rotationally invariant grid construction ... off Angular grids for H and He will be reduced by one unit Total number of grid points ... 14823 Total number of batches ... 130 Average number of points per batch ... 114 Average number of grid points per atom ... 618 UseSFitting ... on GRIDX 2 ------- General Integration Accuracy IntAcc ... 4.020 Radial Grid Type RadialGrid ... OptM3 with GC (2021) Angular Grid (max. ang.) AngularGrid ... 2 (Lebedev-110) 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 ... on Rotationally invariant grid construction ... off Angular grids for H and He will be reduced by one unit Total number of grid points ... 32418 Total number of batches ... 267 Average number of points per batch ... 121 Average number of grid points per atom ... 1351 UseSFitting ... on GRIDX 3 ------- General Integration Accuracy IntAcc ... 4.338 Radial Grid Type RadialGrid ... OptM3 with GC (2021) Angular Grid (max. ang.) AngularGrid ... 3 (Lebedev-194) 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 ... on Rotationally invariant grid construction ... off Angular grids for H and He will be reduced by one unit Total number of grid points ... 71201 Total number of batches ... 568 Average number of points per batch ... 125 Average number of grid points per atom ... 2967 UseSFitting ... on Grids setup in 1.5 sec Initializing property integral containers ... done ( 0.0 sec) SHARK setup successfully completed in 1.9 seconds Maximum memory used throughout the entire STARTUP-calculation: 44.9 MB Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified ************************************************************ * Program running with 40 parallel MPI-processes * * working on a common directory * ************************************************************ Occupation numbers will be reassigned to an Aufbau configuration **** ENERGY FILE WAS UPDATED (caffeine_opt_cpcm_wat.en.tmp) **** Finished Guess after 0.9 sec Maximum memory used throughout the entire GUESS-calculation: 33.9 MB Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified ************************************************************ * Program running with 40 parallel MPI-processes * * working on a common directory * ************************************************************ -------------------- CPCM SOLVATION MODEL -------------------- CPCM parameters: Epsilon ... 80.1510 Refrac ... 1.3328 Rsolv ... 1.3000 Surface type ... GAUSSIAN VDW Discretization scheme ... Constant charge density Threshold for H atoms ... 5.0000 (charges/Ang^2) Threshold for non-H atoms ... 5.0000 (charges/Ang^2) Epsilon function type ... CPCM Solvent: ... WATER Radii: Scheme ... Element-dependent radii Radius for N used is 3.5149 Bohr (= 1.8600 Ang.) Radius for C used is 3.8550 Bohr (= 2.0400 Ang.) Radius for O used is 3.4469 Bohr (= 1.8240 Ang.) Radius for H used is 2.4944 Bohr (= 1.3200 Ang.) Calculating surface ... done! ( 0.0s) Cavity surface points ... 2080 Cavity Volume ... 1475.8493 Cavity Surface-area ... 790.1829 Calculating surface distance matrix ... done! ( 0.0s) Performing Cholesky decomposition & store ... done! ( 0.1s) Overall time for CPCM initialization ... 0.1s ----------------------------------------D-I-I-S-------------------------------------------- Iteration Energy (Eh) Delta-E RMSDP MaxDP DIISErr Damp Time(sec) ------------------------------------------------------------------------------------------- *** Starting incremental Fock matrix formation *** 1 -680.2762080096395039 0.00e+00 5.01e-04 3.24e-03 1.79e-02 0.700 1.6 2 -680.2771310093485226 -9.23e-04 4.47e-04 2.89e-03 1.40e-02 0.700 1.5 ***Turning on AO-DIIS*** 3 -680.2778485766846188 -7.18e-04 3.60e-04 2.32e-03 1.05e-02 0.700 1.3 4 -680.2783725085280366 -5.24e-04 9.23e-04 5.23e-03 7.57e-03 0.000 1.1 *** Initializing SOSCF *** ---------------------------------------S-O-S-C-F-------------------------------------- Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec) -------------------------------------------------------------------------------------- 5 -680.2796729264589430 -1.30e-03 8.54e-05 6.16e-04 3.54e-04 1.4 *** Restarting incremental Fock matrix formation *** 6 -680.2796763099984219 -3.38e-06 1.01e-04 7.20e-04 1.13e-04 1.6 7 -680.2796761592423991 1.51e-07 3.60e-05 2.68e-04 1.27e-04 1.2 8 -680.2796773368695540 -1.18e-06 2.04e-05 1.16e-04 3.31e-05 1.2 9 -680.2796773414549989 -4.59e-09 8.30e-06 5.51e-05 4.15e-05 1.2 **** Energy Check signals convergence **** ***************************************************** * SUCCESS * * SCF CONVERGED AFTER 9 CYCLES * ***************************************************** Recomputing exchange energy using gridx3 ... done ( 1.881 sec) Old exchange energy : -17.616733807 Eh New exchange energy : -17.616742177 Eh Exchange energy change after final integration : -0.000008370 Eh Total energy after final integration : -680.279685779 Eh **** ENERGY FILE WAS UPDATED (caffeine_opt_cpcm_wat.en.tmp) **** ---------------- TOTAL SCF ENERGY ---------------- Total Energy : -680.27968577863635 Eh -18511.35135 eV Components: Nuclear Repulsion : 930.91679915808209 Eh 25331.53394 eV Electronic Energy : -1611.17377029553563 Eh -43842.26719 eV One Electron Energy: -2772.54173156989282 Eh -75444.69605 eV Two Electron Energy: 1161.36796127435719 Eh 31602.42886 eV CPCM Dielectric : -0.02270627122425 Eh -0.61787 eV Virial components: Potential Energy : -1357.68837887220297 Eh -36944.57902 eV Kinetic Energy : 677.40869309356674 Eh 18433.22767 eV Virial Ratio : 2.00423819876293 DFT components: N(Alpha) : 51.000045706469 electrons N(Beta) : 51.000045706469 electrons N(Total) : 102.000091412939 electrons E(X) : -70.089792085437 Eh E(C) : -4.159048882353 Eh E(XC) : -74.248840967789 Eh CPCM Solvation Model Properties: Surface-charge : -0.02533516359904 Corrected charge : 0.00000000000000 Outlying charge corr. : 0.00004155539886 Eh 0.00113 eV Free-energy (cav+disp) : This term is not implemented in the current solvation scheme --------------- SCF CONVERGENCE --------------- Last Energy change ... 4.5854e-09 Tolerance : 1.0000e-08 Last MAX-Density change ... 5.5075e-05 Tolerance : 1.0000e-07 Last RMS-Density change ... 8.3020e-06 Tolerance : 5.0000e-09 Last DIIS Error ... 3.5445e-04 Tolerance : 5.0000e-07 Last Orbital Gradient ... 4.1505e-05 Tolerance : 1.0000e-05 Last Orbital Rotation ... 9.5333e-05 Tolerance : 1.0000e-05 Total SCF time: 0 days 0 hours 0 min 16 sec Finished LeanSCF after 16.2 sec Maximum memory used throughout the entire LEANSCF-calculation: 53.7 MB ------------------------- -------------------- FINAL SINGLE POINT ENERGY -680.279685778636 ------------------------- -------------------- Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified ************************************************************ * Program running with 40 parallel MPI-processes * * working on a common directory * ************************************************************ ------------------------------------------------------------------------------ ORCA SCF GRADIENT CALCULATION ------------------------------------------------------------------------------ Nuc. rep. gradient (SHARK) ... done ( 0.0 sec) HCore & Overlap gradient (SHARK) ... done ( 0.4 sec) Split-RIJ-J gradient (SHARK) ... done ( 0.4 sec) done ( 5.5 sec) XC gradient ... done ( 0.8 sec) CPCM gradient ... done ( 0.8 sec) ------------------ CARTESIAN GRADIENT ------------------ 1 N : 0.002056621 0.001328669 -0.003118254 2 C : 0.003610366 0.000809861 0.002121714 3 N : -0.001054870 -0.003150617 -0.008586094 4 C : -0.000696507 0.001699602 0.002726492 5 C : -0.003518968 -0.003332590 -0.000546294 6 C : -0.002348043 0.001981512 0.004273632 7 N : 0.002736489 -0.000335664 -0.000260818 8 C : 0.002184767 0.002929125 0.000218341 9 N : 0.001274907 0.001938806 -0.000281345 10 C : -0.000166154 0.002500639 0.003208664 11 O : -0.003946863 0.001264713 0.001010144 12 O : 0.000224864 -0.002242812 -0.000628247 13 C : 0.000870997 -0.002216128 -0.001028792 14 C : -0.002521500 -0.002399148 0.001162618 15 H : 0.001079007 -0.001910554 -0.000220764 16 H : -0.000403202 -0.000067057 0.000287599 17 H : 0.000586477 -0.000013906 -0.000254013 18 H : 0.000208406 -0.000610917 -0.000338698 19 H : -0.000131437 0.000141434 0.000975588 20 H : -0.000551533 0.000373376 -0.000199064 21 H : 0.000320672 0.000813529 0.000017871 22 H : -0.000283649 0.000704746 0.000003135 23 H : -0.000134122 0.000170216 -0.000176159 24 H : 0.000603276 -0.000376836 -0.000367255 Difference to translation invariance: : 0.0000000000 0.0000000000 0.0000000000 Difference to rotation invariance: : -0.0000776241 0.0001330298 0.0002374545 Norm of the Cartesian gradient ... 0.0166593090 RMS gradient ... 0.0019633184 MAX gradient ... 0.0085860935 ------- TIMINGS ------- Total SCF gradient time .... 7.920 sec Densities .... 0.005 sec ( 0.1%) One electron gradient .... 0.413 sec ( 5.2%) RI-J Coulomb gradient .... 0.424 sec ( 5.4%) COSX gradient .... 5.450 sec ( 68.8%) XC gradient .... 0.781 sec ( 9.9%) CPCM gradient .... 0.839 sec ( 10.6%) A-Matrix (El+Nuc) .... 0.006 sec ( 0.1%) Potential .... 0.833 sec ( 10.5%) Maximum memory used throughout the entire SCFGRAD-calculation: 65.0 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 .... 24 Number of internal coordinates .... 119 Current Energy .... -680.279685779 Eh Current gradient norm .... 0.016659309 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 .... 0.965623904 Lowest eigenvalues of augmented Hessian: -0.001293972 0.013448546 0.014073786 0.014362270 0.016082247 Length of the computed step .... 0.269197166 The final length of the internal step .... 0.269197166 Converting the step to Cartesian space: Initial RMS(Int)= 0.0246772637 Transforming coordinates: Iter 0: RMS(Cart)= 0.0346254561 RMS(Int)= 0.9956982172 Iter 5: RMS(Cart)= 0.0000000062 RMS(Int)= 0.0000000030 done Storing new coordinates .... done The predicted energy change is .... -0.000693871 Previously predicted energy change .... -0.002096821 Actually observed energy change .... -0.002477365 Ratio of predicted to observed change .... 1.181486637 New trust radius .... 0.675000000 .--------------------. ----------------------|Geometry convergence|------------------------- Item value Tolerance Converged --------------------------------------------------------------------- Energy change -0.0024773655 0.0000050000 NO RMS gradient 0.0010208300 0.0001000000 NO MAX gradient 0.0040983275 0.0003000000 NO RMS step 0.0246772637 0.0020000000 NO MAX step 0.0842245484 0.0040000000 NO ------------------------------------------------------------------------- ........................................................ Max(Bonds) 0.0062 Max(Angles) 1.08 Max(Dihed) 4.83 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) 1.3983 -0.001320 -0.0020 1.3963 2. B(N 2,C 1) 1.3849 0.000347 -0.0062 1.3787 3. B(C 3,N 0) 1.4115 -0.000398 -0.0015 1.4100 4. B(C 4,C 3) 1.4247 -0.000564 -0.0014 1.4233 5. B(C 5,C 4) 1.3758 -0.002702 0.0010 1.3768 6. B(C 5,N 2) 1.3753 -0.000159 -0.0034 1.3719 7. B(N 6,C 4) 1.3809 -0.004098 0.0037 1.3846 8. B(C 7,N 6) 1.3431 -0.001949 -0.0017 1.3414 9. B(N 8,C 7) 1.3308 -0.001982 0.0001 1.3309 10. B(N 8,C 5) 1.3500 -0.003768 0.0015 1.3515 11. B(C 9,N 2) 1.4607 -0.001561 0.0017 1.4624 12. B(O 10,C 1) 1.2215 -0.004097 0.0031 1.2245 13. B(O 11,C 3) 1.2264 -0.002301 0.0022 1.2285 14. B(C 12,N 6) 1.4559 -0.001043 0.0013 1.4572 15. B(C 13,N 0) 1.4605 -0.003001 0.0039 1.4644 16. B(H 14,C 7) 1.0778 -0.000860 0.0008 1.0787 17. B(H 15,C 9) 1.0854 -0.000449 -0.0001 1.0853 18. B(H 16,C 9) 1.0852 -0.000423 -0.0001 1.0851 19. B(H 17,C 9) 1.0915 -0.000108 -0.0003 1.0912 20. B(H 18,C 12) 1.0862 -0.000592 0.0002 1.0863 21. B(H 19,C 12) 1.0897 -0.000162 -0.0005 1.0893 22. B(H 20,C 12) 1.0869 -0.000420 0.0001 1.0869 23. B(H 21,C 13) 1.0847 -0.000499 -0.0001 1.0847 24. B(H 22,C 13) 1.0912 -0.000200 -0.0001 1.0911 25. B(H 23,C 13) 1.0846 -0.000353 -0.0003 1.0843 26. A(C 3,N 0,C 13) 117.40 0.000583 -0.15 117.24 27. A(C 1,N 0,C 13) 116.10 -0.000232 0.09 116.19 28. A(C 1,N 0,C 3) 125.87 -0.000469 0.76 126.63 29. A(N 0,C 1,N 2) 117.48 0.000419 -0.47 117.01 30. A(N 0,C 1,O 10) 121.25 0.000359 0.05 121.30 31. A(N 2,C 1,O 10) 121.26 -0.000771 0.30 121.56 32. A(C 1,N 2,C 9) 118.26 0.000054 0.65 118.90 33. A(C 1,N 2,C 5) 118.59 -0.000922 1.08 119.67 34. A(C 5,N 2,C 9) 120.46 0.000322 0.79 121.25 35. A(N 0,C 3,C 4) 111.81 -0.000014 -0.08 111.73 36. A(N 0,C 3,O 11) 121.28 -0.000275 0.12 121.40 37. A(C 4,C 3,O 11) 126.91 0.000288 -0.03 126.88 38. A(C 3,C 4,N 6) 131.68 -0.001244 0.31 131.99 39. A(C 3,C 4,C 5) 122.92 0.000357 -0.12 122.80 40. A(C 5,C 4,N 6) 105.40 0.000886 -0.19 105.21 41. A(N 2,C 5,C 4) 122.01 0.000457 -0.23 121.78 42. A(C 4,C 5,N 8) 111.39 0.000125 0.16 111.55 43. A(N 2,C 5,N 8) 126.59 -0.000587 0.10 126.69 44. A(C 7,N 6,C 12) 126.46 0.000771 -0.10 126.36 45. A(C 4,N 6,C 12) 127.74 0.000141 0.14 127.88 46. A(C 4,N 6,C 7) 105.78 -0.000914 -0.03 105.75 47. A(N 8,C 7,H 14) 123.85 -0.002288 0.53 124.37 48. A(N 6,C 7,H 14) 122.67 0.001841 -0.78 121.89 49. A(N 6,C 7,N 8) 113.48 0.000448 0.25 113.73 50. A(C 5,N 8,C 7) 103.95 -0.000546 -0.19 103.76 51. A(H 15,C 9,H 17) 109.06 -0.000260 0.12 109.18 52. A(N 2,C 9,H 17) 111.24 0.001052 -0.39 110.85 53. A(H 15,C 9,H 16) 109.43 -0.000398 0.28 109.71 54. A(N 2,C 9,H 16) 108.31 -0.000051 -0.12 108.19 55. A(H 16,C 9,H 17) 109.56 -0.000468 0.13 109.70 56. A(N 2,C 9,H 15) 109.21 0.000109 -0.01 109.20 57. A(H 19,C 12,H 20) 109.29 -0.000629 0.21 109.50 58. A(H 18,C 12,H 20) 109.55 -0.000621 0.21 109.76 59. A(N 6,C 12,H 20) 108.56 0.000903 -0.42 108.14 60. A(H 18,C 12,H 19) 108.92 -0.000762 0.36 109.28 61. A(N 6,C 12,H 19) 110.53 0.000627 -0.18 110.36 62. A(N 6,C 12,H 18) 109.99 0.000470 -0.18 109.81 63. A(H 21,C 13,H 23) 109.75 -0.000947 0.50 110.25 64. A(N 0,C 13,H 23) 108.45 0.000492 -0.27 108.18 65. A(H 21,C 13,H 22) 109.17 0.000016 -0.00 109.17 66. A(N 0,C 13,H 22) 111.12 0.000153 -0.07 111.04 67. A(H 22,C 13,H 23) 109.17 0.000061 -0.01 109.16 68. A(N 0,C 13,H 21) 109.18 0.000207 -0.14 109.04 69. D(N 2,C 1,N 0,C 13) -175.79 -0.000021 0.21 -175.58 70. D(O 10,C 1,N 0,C 3) -167.57 0.001121 -4.53 -172.10 71. D(O 10,C 1,N 0,C 13) 3.02 0.000309 -0.90 2.12 72. D(N 2,C 1,N 0,C 3) 13.62 0.000791 -3.42 10.20 73. D(C 5,N 2,C 1,O 10) 168.71 -0.001236 4.78 173.49 74. D(C 5,N 2,C 1,N 0) -12.49 -0.000892 3.68 -8.81 75. D(C 9,N 2,C 1,N 0) -173.99 0.000863 -2.67 -176.67 76. D(C 9,N 2,C 1,O 10) 7.20 0.000518 -1.57 5.63 77. D(O 11,C 3,N 0,C 13) 2.21 0.000699 -2.92 -0.71 78. D(O 11,C 3,N 0,C 1) 172.69 -0.000192 0.79 173.48 79. D(C 4,C 3,N 0,C 1) -7.86 -0.000327 1.58 -6.29 80. D(C 4,C 3,N 0,C 13) -178.35 0.000564 -2.13 -180.48 81. D(N 6,C 4,C 3,N 0) -179.00 0.000022 -0.33 -179.33 82. D(C 5,C 4,C 3,O 11) -178.92 -0.000050 0.42 -178.50 83. D(C 5,C 4,C 3,N 0) 1.67 0.000097 -0.43 1.24 84. D(N 6,C 4,C 3,O 11) 0.40 -0.000126 0.52 0.93 85. D(N 8,C 5,C 4,N 6) 0.02 -0.000045 0.11 0.14 86. D(N 8,C 5,C 4,C 3) 179.50 -0.000116 0.19 179.70 87. D(N 2,C 5,C 4,C 3) -1.73 -0.000322 1.00 -0.73 88. D(N 8,C 5,N 2,C 9) -13.08 -0.001433 4.83 -8.25 89. D(N 2,C 5,C 4,N 6) 178.80 -0.000251 0.92 179.71 90. D(N 8,C 5,N 2,C 1) -174.16 0.000419 -1.57 -175.74 91. D(C 4,C 5,N 2,C 9) 168.35 -0.001205 3.89 172.23 92. D(C 4,C 5,N 2,C 1) 7.26 0.000647 -2.51 4.75 93. D(C 12,N 6,C 4,C 5) 178.62 -0.000035 0.11 178.73 94. D(C 12,N 6,C 4,C 3) -0.79 0.000031 0.02 -0.77 95. D(C 7,N 6,C 4,C 5) 0.08 0.000028 -0.09 -0.02 96. D(C 7,N 6,C 4,C 3) -179.33 0.000094 -0.18 -179.52 97. D(H 14,C 7,N 6,C 4) 179.94 -0.000075 0.20 180.14 98. D(N 8,C 7,N 6,C 12) -178.73 0.000071 -0.16 -178.89 99. D(N 8,C 7,N 6,C 4) -0.16 -0.000003 0.05 -0.12 100. D(H 14,C 7,N 6,C 12) 1.37 -0.000002 -0.00 1.37 101. D(C 5,N 8,C 7,H 14) -179.93 0.000055 -0.13 -180.06 102. D(C 5,N 8,C 7,N 6) 0.17 -0.000024 0.02 0.20 103. D(C 7,N 8,C 5,C 4) -0.12 0.000043 -0.09 -0.20 104. D(C 7,N 8,C 5,N 2) -178.82 0.000245 -0.93 -179.75 105. D(H 17,C 9,N 2,C 1) 73.45 -0.000596 2.36 75.81 106. D(H 16,C 9,N 2,C 5) 32.77 0.001465 -4.41 28.36 107. D(H 16,C 9,N 2,C 1) -166.08 -0.000562 2.20 -163.89 108. D(H 15,C 9,N 2,C 5) 151.87 0.001018 -4.14 147.73 109. D(H 15,C 9,N 2,C 1) -46.98 -0.001009 2.46 -44.52 110. D(H 20,C 12,N 6,C 4) 167.46 -0.000365 1.69 169.15 111. D(H 19,C 12,N 6,C 7) 105.57 -0.000295 1.81 107.38 112. D(H 19,C 12,N 6,C 4) -72.69 -0.000195 1.57 -71.11 113. D(H 18,C 12,N 6,C 7) -134.12 -0.000540 2.04 -132.09 114. D(H 18,C 12,N 6,C 4) 47.62 -0.000440 1.80 49.42 115. D(H 23,C 13,N 0,C 1) 158.00 -0.000257 -0.59 157.40 116. D(H 22,C 13,N 0,C 3) 89.40 -0.000611 2.72 92.12 117. D(H 22,C 13,N 0,C 1) -82.02 0.000225 -0.82 -82.84 118. D(H 21,C 13,N 0,C 3) -150.13 -0.000359 2.58 -147.55 119. D(H 21,C 13,N 0,C 1) 38.45 0.000477 -0.96 37.49 ---------------------------------------------------------------------------- Geometry step timings: Preparation and reading OPT file: 0.000 s ( 0.545 %) Internal coordinates : 0.000 s ( 0.658 %) B/P matrices and projection : 0.002 s (38.579 %) Hessian update/contruction : 0.000 s (11.035 %) Making the step : 0.001 s (30.064 %) Converting the step to Cartesian: 0.000 s ( 3.974 %) Storing new data : 0.000 s ( 0.863 %) Checking convergence : 0.000 s ( 1.022 %) Final printing : 0.001 s (13.238 %) Total time : 0.004 s Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Time for energy+gradient : 28.912 s Time for complete geometry iter : 29.598 s ************************************************************* * GEOMETRY OPTIMIZATION CYCLE 4 * ************************************************************* --------------------------------- CARTESIAN COORDINATES (ANGSTROEM) --------------------------------- N 1.534141 0.641267 -0.133056 C 1.688963 -0.745856 -0.169040 N 0.538079 -1.504486 -0.204043 C 0.330565 1.346059 0.072066 C -0.791802 0.471669 0.107081 C -0.677072 -0.894587 -0.019424 N -2.146229 0.709108 0.269225 C -2.734404 -0.495713 0.229782 N -1.881997 -1.502382 0.053271 C 0.660149 -2.961306 -0.168650 O 2.798714 -1.261689 -0.211879 O 0.318199 2.567561 0.202872 C -2.812164 1.989219 0.472156 C 2.766784 1.429093 -0.199557 H -3.802087 -0.612235 0.329914 H 1.448870 -3.270036 -0.847167 H -0.285086 -3.388285 -0.487650 H 0.898212 -3.306675 0.838707 H -2.470372 2.703860 -0.271222 H -2.596455 2.374935 1.467730 H -3.882850 1.833897 0.367503 H 3.459171 0.945737 -0.880327 H 3.231471 1.513461 0.784019 H 2.515800 2.420083 -0.561011 ---------------------------- CARTESIAN COORDINATES (A.U.) ---------------------------- NO LB ZA FRAG MASS X Y Z 0 N 7.0000 0 14.007 2.899107 1.211819 -0.251439 1 C 6.0000 0 12.011 3.191678 -1.409465 -0.319439 2 N 7.0000 0 14.007 1.016822 -2.843066 -0.385585 3 C 6.0000 0 12.011 0.624676 2.543682 0.136186 4 C 6.0000 0 12.011 -1.496289 0.891325 0.202354 5 C 6.0000 0 12.011 -1.279480 -1.690524 -0.036707 6 N 7.0000 0 14.007 -4.055786 1.340020 0.508762 7 C 6.0000 0 12.011 -5.167274 -0.936761 0.434225 8 N 7.0000 0 14.007 -3.556459 -2.839090 0.100668 9 C 6.0000 0 12.011 1.247500 -5.596058 -0.318703 10 O 8.0000 0 15.999 5.288803 -2.384247 -0.400393 11 O 8.0000 0 15.999 0.601309 4.851987 0.383373 12 C 6.0000 0 12.011 -5.314220 3.759080 0.892245 13 C 6.0000 0 12.011 5.228463 2.700595 -0.377109 14 H 1.0000 0 1.008 -7.184903 -1.156957 0.623447 15 H 1.0000 0 1.008 2.737967 -6.179472 -1.600914 16 H 1.0000 0 1.008 -0.538735 -6.402930 -0.921525 17 H 1.0000 0 1.008 1.697375 -6.248710 1.584926 18 H 1.0000 0 1.008 -4.668326 5.109555 -0.512535 19 H 1.0000 0 1.008 -4.906590 4.487977 2.773608 20 H 1.0000 0 1.008 -7.337523 3.465563 0.694480 21 H 1.0000 0 1.008 6.536885 1.787183 -1.663577 22 H 1.0000 0 1.008 6.106595 2.860027 1.481581 23 H 1.0000 0 1.008 4.754174 4.573294 -1.060157 -------------------------------- INTERNAL COORDINATES (ANGSTROEM) -------------------------------- N 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 1.396200484312 0.00000000 0.00000000 N 2 1 0 1.378868633295 117.04599982 0.00000000 C 1 2 3 1.409752951146 126.52050989 10.20378224 C 4 1 2 1.423196840168 111.69785061 353.79336290 C 3 2 1 1.372097464787 119.42041927 351.19516125 N 5 4 1 1.384608886993 131.98661113 180.66018822 C 7 5 4 1.341304342068 105.75187205 180.50355298 N 8 7 5 1.330840308370 113.73338466 359.88513603 C 3 2 1 1.462354373103 118.54265715 183.28686580 O 2 1 3 1.224526431492 121.32609306 177.67210180 O 4 1 2 1.228548508137 121.40993646 173.53339931 C 7 5 4 1.457166779371 127.87937545 359.24471058 C 1 2 3 1.464411283688 116.10232233 184.50400629 H 8 7 5 1.078680505230 121.89338350 180.13497006 H 10 3 2 1.085255978474 109.20410534 315.46888994 H 10 3 2 1.085145575261 108.18942480 196.09905191 H 10 3 2 1.091202006206 110.84614101 75.79694610 H 13 7 5 1.086343881137 109.80527832 49.41473564 H 13 7 5 1.089254470268 110.35694752 288.88760677 H 13 7 5 1.086943493801 108.13319631 169.15091683 H 14 1 2 1.084657239838 109.03086762 37.53750264 H 14 1 2 1.091088407573 111.04803938 277.21021146 H 14 1 2 1.084297823976 108.17908523 157.42490278 --------------------------- INTERNAL COORDINATES (A.U.) --------------------------- N 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 2.638436543397 0.00000000 0.00000000 N 2 1 0 2.605684091582 117.04599982 0.00000000 C 1 2 3 2.664046994154 126.52050989 10.20378224 C 4 1 2 2.689452262580 111.69785061 353.79336290 C 3 2 1 2.592888437496 119.42041927 351.19516125 N 5 4 1 2.616531599009 131.98661113 180.66018822 C 7 5 4 2.534697868747 105.75187205 180.50355298 N 8 7 5 2.514923710803 113.73338466 359.88513603 C 3 2 1 2.763449275907 118.54265715 183.28686580 O 2 1 3 2.314019599268 121.32609306 177.67210180 O 4 1 2 2.321620222616 121.40993646 173.53339931 C 7 5 4 2.753646144459 127.87937545 359.24471058 C 1 2 3 2.767336273594 116.10232233 184.50400629 H 8 7 5 2.038410740885 121.89338350 180.13497006 H 10 3 2 2.050836584517 109.20410534 315.46888994 H 10 3 2 2.050627952680 108.18942480 196.09905191 H 10 3 2 2.062072948515 110.84614101 75.79694610 H 13 7 5 2.052892422610 109.80527832 49.41473564 H 13 7 5 2.058392638957 110.35694752 288.88760677 H 13 7 5 2.054025526331 108.13319631 169.15091683 H 14 1 2 2.049705132469 109.03086762 37.53750264 H 14 1 2 2.061858278210 111.04803938 277.21021146 H 14 1 2 2.049025934921 108.17908523 157.42490278 Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified ************************************************************ * Program running with 40 parallel MPI-processes * * working on a common directory * ************************************************************ ------------------------------------------------------------------------------ ___ / \ - 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 ... 24 Number of basis functions ... 494 Number of shells ... 194 Maximum angular momentum ... 3 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 ... 796 # of shells in Aux-J ... 260 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 = 194 => 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 ... 18915 Shell pairs after pre-screening ... 15724 Total number of primitive shell pairs ... 58308 Primitive shell pairs kept ... 34058 la=0 lb=0: 3961 shell pairs la=1 lb=0: 4389 shell pairs la=1 lb=1: 1232 shell pairs la=2 lb=0: 2318 shell pairs la=2 lb=1: 1292 shell pairs la=2 lb=2: 363 shell pairs la=3 lb=0: 1105 shell pairs la=3 lb=1: 631 shell pairs la=3 lb=2: 343 shell pairs la=3 lb=3: 90 shell pairs Checking whether 4 symmetric matrices of dimension 494 fit in memory :Max Core in MB = 4096.00 MB in use = 24.82 MB left = 4071.18 MB needed = 3.73 Data fit in memory = YES Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.1 sec) Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 930.585921332317 Eh Diagonalization of the overlap matrix: Smallest eigenvalue ... 3.678e-05 Time for diagonalization ... 0.041 sec Threshold for overlap eigenvalues ... 1.000e-07 Number of eigenvalues below threshold ... 0 Time for construction of square roots ... 0.023 sec Total time needed ... 0.125 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 ... 116084 Total number of batches ... 1825 Average number of points per batch ... 63 Average number of grid points per atom ... 4837 -------------------- COSX GRID GENERATION -------------------- GRIDX 1 ------- General Integration Accuracy IntAcc ... 3.816 Radial Grid Type RadialGrid ... OptM3 with GC (2021) Angular Grid (max. ang.) AngularGrid ... 1 (Lebedev-50) 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 ... on Rotationally invariant grid construction ... off Angular grids for H and He will be reduced by one unit Total number of grid points ... 14814 Total number of batches ... 130 Average number of points per batch ... 113 Average number of grid points per atom ... 617 UseSFitting ... on GRIDX 2 ------- General Integration Accuracy IntAcc ... 4.020 Radial Grid Type RadialGrid ... OptM3 with GC (2021) Angular Grid (max. ang.) AngularGrid ... 2 (Lebedev-110) 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 ... on Rotationally invariant grid construction ... off Angular grids for H and He will be reduced by one unit Total number of grid points ... 32413 Total number of batches ... 267 Average number of points per batch ... 121 Average number of grid points per atom ... 1351 UseSFitting ... on GRIDX 3 ------- General Integration Accuracy IntAcc ... 4.338 Radial Grid Type RadialGrid ... OptM3 with GC (2021) Angular Grid (max. ang.) AngularGrid ... 3 (Lebedev-194) 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 ... on Rotationally invariant grid construction ... off Angular grids for H and He will be reduced by one unit Total number of grid points ... 71184 Total number of batches ... 567 Average number of points per batch ... 125 Average number of grid points per atom ... 2966 UseSFitting ... on Grids setup in 1.2 sec Initializing property integral containers ... done ( 0.0 sec) SHARK setup successfully completed in 1.8 seconds Maximum memory used throughout the entire STARTUP-calculation: 44.9 MB Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified ************************************************************ * Program running with 40 parallel MPI-processes * * working on a common directory * ************************************************************ Occupation numbers will be reassigned to an Aufbau configuration **** ENERGY FILE WAS UPDATED (caffeine_opt_cpcm_wat.en.tmp) **** Finished Guess after 1.1 sec Maximum memory used throughout the entire GUESS-calculation: 33.9 MB Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified ************************************************************ * Program running with 40 parallel MPI-processes * * working on a common directory * ************************************************************ -------------------- CPCM SOLVATION MODEL -------------------- CPCM parameters: Epsilon ... 80.1510 Refrac ... 1.3328 Rsolv ... 1.3000 Surface type ... GAUSSIAN VDW Discretization scheme ... Constant charge density Threshold for H atoms ... 5.0000 (charges/Ang^2) Threshold for non-H atoms ... 5.0000 (charges/Ang^2) Epsilon function type ... CPCM Solvent: ... WATER Radii: Scheme ... Element-dependent radii Radius for N used is 3.5149 Bohr (= 1.8600 Ang.) Radius for C used is 3.8550 Bohr (= 2.0400 Ang.) Radius for O used is 3.4469 Bohr (= 1.8240 Ang.) Radius for H used is 2.4944 Bohr (= 1.3200 Ang.) Calculating surface ... done! ( 0.0s) Cavity surface points ... 2078 Cavity Volume ... 1476.1101 Cavity Surface-area ... 790.6104 Calculating surface distance matrix ... done! ( 0.0s) Performing Cholesky decomposition & store ... done! ( 0.1s) Overall time for CPCM initialization ... 0.1s ----------------------------------------D-I-I-S-------------------------------------------- Iteration Energy (Eh) Delta-E RMSDP MaxDP DIISErr Damp Time(sec) ------------------------------------------------------------------------------------------- *** Starting incremental Fock matrix formation *** 1 -680.2762402222740548 0.00e+00 4.56e-04 3.39e-03 2.82e-02 0.700 1.7 2 -680.2773700819384430 -1.13e-03 4.23e-04 3.13e-03 2.21e-02 0.700 1.1 ***Turning on AO-DIIS*** 3 -680.2782571215366261 -8.87e-04 3.51e-04 2.62e-03 1.65e-02 0.700 1.2 4 -680.2789088942163289 -6.52e-04 9.07e-04 6.63e-03 1.19e-02 0.000 1.0 *** Initializing SOSCF *** ---------------------------------------S-O-S-C-F-------------------------------------- Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec) -------------------------------------------------------------------------------------- 5 -680.2805293669905495 -1.62e-03 8.97e-05 6.11e-04 5.11e-04 1.4 *** Restarting incremental Fock matrix formation *** 6 -680.2805329493960471 -3.58e-06 9.85e-05 6.61e-04 1.03e-04 1.9 7 -680.2805334220915938 -4.73e-07 5.82e-05 3.78e-04 8.80e-05 1.2 8 -680.2805335866694350 -1.65e-07 4.31e-05 2.87e-04 5.72e-05 1.5 9 -680.2805337570521260 -1.70e-07 6.58e-06 6.10e-05 1.26e-05 1.1 10 -680.2805337431702810 1.39e-08 5.11e-06 3.71e-05 1.57e-05 1.3 11 -680.2805337585377856 -1.54e-08 2.02e-06 1.67e-05 1.08e-06 1.0 *** Gradient check signals convergence *** ***************************************************** * SUCCESS * * SCF CONVERGED AFTER 11 CYCLES * ***************************************************** Recomputing exchange energy using gridx3 ... done ( 1.831 sec) Old exchange energy : -17.616290655 Eh New exchange energy : -17.616274887 Eh Exchange energy change after final integration : 0.000015768 Eh Total energy after final integration : -680.280517979 Eh **** ENERGY FILE WAS UPDATED (caffeine_opt_cpcm_wat.en.tmp) **** ---------------- TOTAL SCF ENERGY ---------------- Total Energy : -680.28051797864703 Eh -18511.37399 eV Components: Nuclear Repulsion : 930.58592133231696 Eh 25322.53029 eV Electronic Energy : -1610.84341036749925 Eh -43833.27764 eV One Electron Energy: -2771.87229563570372 Eh -75426.47977 eV Two Electron Energy: 1161.02888526820448 Eh 31593.20214 eV CPCM Dielectric : -0.02304471179426 Eh -0.62708 eV Virial components: Potential Energy : -1357.67650792723043 Eh -36944.25599 eV Kinetic Energy : 677.39598994858341 Eh 18432.88200 eV Virial Ratio : 2.00425825967804 DFT components: N(Alpha) : 51.000049798619 electrons N(Beta) : 51.000049798619 electrons N(Total) : 102.000099597237 electrons E(X) : -70.088500097506 Eh E(C) : -4.159007070465 Eh E(XC) : -74.247507167971 Eh CPCM Solvation Model Properties: Surface-charge : -0.02525703993096 Corrected charge : 0.00000000000000 Outlying charge corr. : 0.00004128619619 Eh 0.00112 eV Free-energy (cav+disp) : This term is not implemented in the current solvation scheme --------------- SCF CONVERGENCE --------------- Last Energy change ... 1.5368e-08 Tolerance : 1.0000e-08 Last MAX-Density change ... 1.6734e-05 Tolerance : 1.0000e-07 Last RMS-Density change ... 2.0242e-06 Tolerance : 5.0000e-09 Last DIIS Error ... 5.1056e-04 Tolerance : 5.0000e-07 Last Orbital Gradient ... 1.0780e-06 Tolerance : 1.0000e-05 Last Orbital Rotation ... 2.8409e-06 Tolerance : 1.0000e-05 Total SCF time: 0 days 0 hours 0 min 18 sec Finished LeanSCF after 18.9 sec Maximum memory used throughout the entire LEANSCF-calculation: 53.6 MB ------------------------- -------------------- FINAL SINGLE POINT ENERGY -680.280517978647 ------------------------- -------------------- Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified ************************************************************ * Program running with 40 parallel MPI-processes * * working on a common directory * ************************************************************ ------------------------------------------------------------------------------ ORCA SCF GRADIENT CALCULATION ------------------------------------------------------------------------------ Nuc. rep. gradient (SHARK) ... done ( 0.0 sec) HCore & Overlap gradient (SHARK) ... done ( 0.1 sec) Split-RIJ-J gradient (SHARK) ... done ( 0.4 sec) done ( 5.6 sec) XC gradient ... done ( 0.8 sec) CPCM gradient ... done ( 0.8 sec) ------------------ CARTESIAN GRADIENT ------------------ 1 N : -0.001938919 -0.002392224 -0.001962049 2 C : 0.001210883 -0.000203616 0.005073876 3 N : -0.000527967 0.002115588 -0.005528151 4 C : 0.000136621 0.000209263 -0.000677282 5 C : -0.000161615 -0.002391510 -0.000305128 6 C : -0.001818415 0.001064519 0.002241565 7 N : -0.000938529 -0.001090477 0.000004729 8 C : 0.004114353 0.002693030 0.000342015 9 N : 0.000557591 0.000866282 -0.000634892 10 C : 0.000357780 0.000707173 0.001900343 11 O : -0.000785328 0.000394670 -0.001127755 12 O : 0.000218764 -0.000075144 0.000633169 13 C : 0.000135015 -0.000429052 -0.000434407 14 C : -0.000959239 -0.000968144 0.000362072 15 H : 0.000449922 -0.000559196 -0.000067492 16 H : -0.000402144 0.000037278 0.000364459 17 H : 0.000383378 0.000288801 -0.000316792 18 H : 0.000192345 -0.000023235 -0.000176633 19 H : 0.000134107 -0.000284049 0.000628345 20 H : -0.000411940 -0.000082760 -0.000146683 21 H : 0.000374578 0.000029150 -0.000077433 22 H : -0.000330200 0.000295324 0.000175849 23 H : -0.000060557 0.000201983 -0.000167257 24 H : 0.000069515 -0.000403652 -0.000104469 Difference to translation invariance: : 0.0000000000 -0.0000000000 0.0000000000 Difference to rotation invariance: : -0.0001254899 -0.0000507885 0.0002965964 Norm of the Cartesian gradient ... 0.0114544444 RMS gradient ... 0.0013499192 MAX gradient ... 0.0055281514 ------- TIMINGS ------- Total SCF gradient time .... 7.760 sec Densities .... 0.004 sec ( 0.1%) One electron gradient .... 0.094 sec ( 1.2%) RI-J Coulomb gradient .... 0.425 sec ( 5.5%) COSX gradient .... 5.621 sec ( 72.4%) XC gradient .... 0.825 sec ( 10.6%) CPCM gradient .... 0.783 sec ( 10.1%) A-Matrix (El+Nuc) .... 0.006 sec ( 0.1%) Potential .... 0.777 sec ( 10.0%) Maximum memory used throughout the entire SCFGRAD-calculation: 64.6 MB ------------------------------------------------------------------------------ ORCA GEOMETRY RELAXATION STEP ------------------------------------------------------------------------------ Reading the OPT-File .... done Getting information on internals .... done Copying old internal coords+grads .... done Making the new internal coordinates .... (2022 redundants) done Validating the new internal coordinates .... (2022 redundants) done Calculating the B-matrix .... done Calculating the G,G- and P matrices .... done Transforming gradient to internals .... done Projecting the internal gradient .... done Number of atoms .... 24 Number of internal coordinates .... 119 Current Energy .... -680.280517979 Eh Current gradient norm .... 0.011454444 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 .... 0.950878169 Lowest eigenvalues of augmented Hessian: -0.001007583 0.007492645 0.013600397 0.014146001 0.016131785 Length of the computed step .... 0.325557324 The final length of the internal step .... 0.325557324 Converting the step to Cartesian space: Initial RMS(Int)= 0.0298437909 Transforming coordinates: Iter 0: RMS(Cart)= 0.0428222939 RMS(Int)= 0.8144180915 Iter 5: RMS(Cart)= 0.0000000099 RMS(Int)= 0.0000000050 done Storing new coordinates .... done The predicted energy change is .... -0.000557187 Previously predicted energy change .... -0.000693871 Actually observed energy change .... -0.000832200 Ratio of predicted to observed change .... 1.199357717 New trust radius .... 0.700000000 .--------------------. ----------------------|Geometry convergence|------------------------- Item value Tolerance Converged --------------------------------------------------------------------- Energy change -0.0008322000 0.0000050000 NO RMS gradient 0.0007955773 0.0001000000 NO MAX gradient 0.0032014585 0.0003000000 NO RMS step 0.0298437909 0.0020000000 NO MAX step 0.1088637230 0.0040000000 NO ------------------------------------------------------------------------- ........................................................ Max(Bonds) 0.0048 Max(Angles) 0.84 Max(Dihed) 6.24 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) 1.3962 -0.002586 0.0019 1.3981 2. B(N 2,C 1) 1.3789 -0.002201 -0.0018 1.3771 3. B(C 3,N 0) 1.4098 -0.001195 0.0003 1.4101 4. B(C 4,C 3) 1.4232 -0.001350 0.0003 1.4235 5. B(C 5,C 4) 1.3769 -0.002305 0.0027 1.3796 6. B(C 5,N 2) 1.3721 -0.001006 -0.0017 1.3704 7. B(N 6,C 4) 1.3846 -0.001566 0.0039 1.3885 8. B(C 7,N 6) 1.3413 -0.003201 0.0019 1.3433 9. B(N 8,C 7) 1.3308 -0.001548 0.0012 1.3320 10. B(N 8,C 5) 1.3515 -0.002724 0.0036 1.3551 11. B(C 9,N 2) 1.4624 -0.000918 0.0023 1.4647 12. B(O 10,C 1) 1.2245 -0.000839 0.0025 1.2271 13. B(O 11,C 3) 1.2285 -0.000010 0.0015 1.2301 14. B(C 12,N 6) 1.4572 -0.000779 0.0020 1.4592 15. B(C 13,N 0) 1.4644 -0.001561 0.0048 1.4692 16. B(H 14,C 7) 1.0787 -0.000391 0.0009 1.0796 17. B(H 15,C 9) 1.0853 -0.000531 0.0007 1.0860 18. B(H 16,C 9) 1.0851 -0.000352 0.0004 1.0855 19. B(H 17,C 9) 1.0912 -0.000116 -0.0002 1.0910 20. B(H 18,C 12) 1.0863 -0.000574 0.0010 1.0873 21. B(H 19,C 12) 1.0893 -0.000242 -0.0000 1.0892 22. B(H 20,C 12) 1.0869 -0.000368 0.0005 1.0875 23. B(H 21,C 13) 1.0847 -0.000452 0.0006 1.0852 24. B(H 22,C 13) 1.0911 -0.000160 0.0001 1.0912 25. B(H 23,C 13) 1.0843 -0.000353 0.0002 1.0845 26. A(C 3,N 0,C 13) 117.15 -0.000862 -0.06 117.09 27. A(C 1,N 0,C 13) 116.10 -0.000716 0.08 116.19 28. A(C 1,N 0,C 3) 126.52 0.001548 0.38 126.90 29. A(N 0,C 1,N 2) 117.05 -0.001394 0.18 117.22 30. A(N 0,C 1,O 10) 121.33 0.000695 0.02 121.35 31. A(N 2,C 1,O 10) 121.59 0.000656 0.20 121.78 32. A(C 1,N 2,C 9) 118.54 -0.000988 0.68 119.23 33. A(C 1,N 2,C 5) 119.42 0.000705 0.84 120.26 34. A(C 5,N 2,C 9) 120.90 0.000071 0.60 121.50 35. A(N 0,C 3,C 4) 111.70 -0.000820 0.13 111.83 36. A(N 0,C 3,O 11) 121.41 0.000235 0.01 121.42 37. A(C 4,C 3,O 11) 126.89 0.000584 -0.16 126.73 38. A(C 3,C 4,N 6) 131.99 -0.000091 0.21 132.19 39. A(C 3,C 4,C 5) 122.80 -0.000176 -0.02 122.78 40. A(C 5,C 4,N 6) 105.21 0.000267 -0.19 105.03 41. A(N 2,C 5,C 4) 121.82 -0.000003 -0.14 121.68 42. A(C 4,C 5,N 8) 111.53 0.000397 0.07 111.60 43. A(N 2,C 5,N 8) 126.65 -0.000395 0.09 126.73 44. A(C 7,N 6,C 12) 126.36 0.000246 -0.09 126.26 45. A(C 4,N 6,C 12) 127.88 0.000808 -0.03 127.85 46. A(C 4,N 6,C 7) 105.75 -0.001054 0.13 105.88 47. A(N 8,C 7,H 14) 124.37 -0.001312 0.61 124.98 48. A(N 6,C 7,H 14) 121.89 -0.000084 -0.59 121.30 49. A(N 6,C 7,N 8) 113.73 0.001396 -0.01 113.72 50. A(C 5,N 8,C 7) 103.77 -0.001007 0.00 103.77 51. A(H 15,C 9,H 17) 109.18 -0.000039 0.10 109.28 52. A(N 2,C 9,H 17) 110.85 0.000214 -0.35 110.49 53. A(H 15,C 9,H 16) 109.71 -0.000135 0.30 110.01 54. A(N 2,C 9,H 16) 108.19 -0.000333 -0.03 108.16 55. A(H 16,C 9,H 17) 109.69 0.000128 0.02 109.71 56. A(N 2,C 9,H 15) 109.20 0.000161 -0.03 109.18 57. A(H 19,C 12,H 20) 109.49 -0.000078 0.17 109.66 58. A(H 18,C 12,H 20) 109.76 0.000068 0.13 109.89 59. A(N 6,C 12,H 20) 108.13 -0.000092 -0.29 107.84 60. A(H 18,C 12,H 19) 109.28 -0.000111 0.29 109.57 61. A(N 6,C 12,H 19) 110.36 0.000300 -0.19 110.16 62. A(N 6,C 12,H 18) 109.81 -0.000085 -0.11 109.69 63. A(H 21,C 13,H 23) 110.23 -0.000216 0.46 110.69 64. A(N 0,C 13,H 23) 108.18 -0.000164 -0.16 108.02 65. A(H 21,C 13,H 22) 109.17 0.000034 -0.04 109.13 66. A(N 0,C 13,H 22) 111.05 0.000319 -0.14 110.90 67. A(H 22,C 13,H 23) 109.17 0.000066 -0.01 109.17 68. A(N 0,C 13,H 21) 109.03 -0.000043 -0.11 108.92 69. D(N 2,C 1,N 0,C 13) -175.50 0.000522 -2.25 -177.74 70. D(O 10,C 1,N 0,C 3) -172.12 -0.000202 -1.27 -173.40 71. D(O 10,C 1,N 0,C 13) 2.18 -0.000641 2.44 4.62 72. D(N 2,C 1,N 0,C 3) 10.20 0.000960 -5.96 4.24 73. D(C 5,N 2,C 1,O 10) 173.53 0.000185 1.58 175.10 74. D(C 5,N 2,C 1,N 0) -8.80 -0.000980 6.24 -2.57 75. D(C 9,N 2,C 1,N 0) -176.71 0.000119 -1.43 -178.14 76. D(C 9,N 2,C 1,O 10) 5.62 0.001284 -6.09 -0.47 77. D(O 11,C 3,N 0,C 13) -0.71 -0.000301 -0.50 -1.22 78. D(O 11,C 3,N 0,C 1) 173.53 -0.000735 3.25 176.79 79. D(C 4,C 3,N 0,C 1) -6.21 -0.000378 2.39 -3.82 80. D(C 4,C 3,N 0,C 13) 179.55 0.000055 -1.37 178.18 81. D(N 6,C 4,C 3,N 0) -179.34 -0.000214 0.31 -179.03 82. D(C 5,C 4,C 3,O 11) -178.47 0.000088 -0.37 -178.84 83. D(C 5,C 4,C 3,N 0) 1.25 -0.000294 0.56 1.81 84. D(N 6,C 4,C 3,O 11) 0.94 0.000168 -0.62 0.32 85. D(N 8,C 5,C 4,N 6) 0.13 0.000173 -0.51 -0.37 86. D(N 8,C 5,C 4,C 3) 179.68 0.000233 -0.69 178.98 87. D(N 2,C 5,C 4,C 3) -0.74 0.000103 0.16 -0.59 88. D(N 8,C 5,N 2,C 9) -8.21 -0.000750 5.22 -2.99 89. D(N 2,C 5,C 4,N 6) 179.71 0.000043 0.34 180.06 90. D(N 8,C 5,N 2,C 1) -175.83 0.000503 -2.63 -178.46 91. D(C 4,C 5,N 2,C 9) 172.28 -0.000603 4.23 176.51 92. D(C 4,C 5,N 2,C 1) 4.66 0.000650 -3.62 1.04 93. D(C 12,N 6,C 4,C 5) 178.73 -0.000075 0.31 179.04 94. D(C 12,N 6,C 4,C 3) -0.76 -0.000142 0.52 -0.23 95. D(C 7,N 6,C 4,C 5) -0.01 -0.000058 0.19 0.18 96. D(C 7,N 6,C 4,C 3) -179.50 -0.000125 0.40 -179.10 97. D(H 14,C 7,N 6,C 4) -179.87 0.000016 0.02 -179.84 98. D(N 8,C 7,N 6,C 12) -178.88 -0.000070 0.08 -178.80 99. D(N 8,C 7,N 6,C 4) -0.11 -0.000077 0.20 0.09 100. D(H 14,C 7,N 6,C 12) 1.37 0.000023 -0.10 1.27 101. D(C 5,N 8,C 7,H 14) 179.93 0.000085 -0.35 179.58 102. D(C 5,N 8,C 7,N 6) 0.19 0.000177 -0.52 -0.33 103. D(C 7,N 8,C 5,C 4) -0.20 -0.000210 0.64 0.45 104. D(C 7,N 8,C 5,N 2) -179.75 -0.000074 -0.26 -180.01 105. D(H 17,C 9,N 2,C 1) 75.80 -0.000289 2.58 78.38 106. D(H 16,C 9,N 2,C 5) 28.38 0.000826 -5.48 22.90 107. D(H 16,C 9,N 2,C 1) -163.90 -0.000213 2.38 -161.52 108. D(H 15,C 9,N 2,C 5) 147.75 0.000561 -5.16 142.59 109. D(H 15,C 9,N 2,C 1) -44.53 -0.000478 2.70 -41.83 110. D(H 20,C 12,N 6,C 4) 169.15 -0.000326 2.58 171.73 111. D(H 19,C 12,N 6,C 7) 107.38 -0.000335 2.64 110.02 112. D(H 19,C 12,N 6,C 4) -71.11 -0.000302 2.48 -68.63 113. D(H 18,C 12,N 6,C 7) -132.09 -0.000336 2.81 -129.28 114. D(H 18,C 12,N 6,C 4) 49.41 -0.000303 2.65 52.07 115. D(H 23,C 13,N 0,C 1) 157.42 -0.000217 -0.23 157.19 116. D(H 22,C 13,N 0,C 3) 92.06 -0.000301 2.97 95.03 117. D(H 22,C 13,N 0,C 1) -82.79 -0.000049 -0.42 -83.21 118. D(H 21,C 13,N 0,C 3) -147.61 -0.000088 2.76 -144.85 119. D(H 21,C 13,N 0,C 1) 37.54 0.000164 -0.63 36.90 ---------------------------------------------------------------------------- Geometry step timings: Preparation and reading OPT file: 0.000 s ( 0.577 %) Internal coordinates : 0.000 s ( 0.666 %) B/P matrices and projection : 0.002 s (39.787 %) Hessian update/contruction : 0.000 s (10.813 %) Making the step : 0.001 s (29.418 %) Converting the step to Cartesian: 0.000 s ( 3.797 %) Storing new data : 0.000 s ( 0.821 %) Checking convergence : 0.000 s ( 1.021 %) Final printing : 0.001 s (13.099 %) Total time : 0.005 s Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Time for energy+gradient : 31.599 s Time for complete geometry iter : 32.350 s ************************************************************* * GEOMETRY OPTIMIZATION CYCLE 5 * ************************************************************* --------------------------------- CARTESIAN COORDINATES (ANGSTROEM) --------------------------------- N 1.540196 0.638984 -0.099206 C 1.692639 -0.748449 -0.176497 N 0.543778 -1.507179 -0.143259 C 0.335721 1.345716 0.093674 C -0.788756 0.473484 0.123684 C -0.673480 -0.897190 0.014625 N -2.149135 0.710122 0.269195 C -2.737109 -0.497295 0.242372 N -1.881034 -1.506971 0.093967 C 0.659487 -2.966776 -0.181367 O 2.804637 -1.264693 -0.227642 O 0.320719 2.570697 0.204394 C -2.820947 1.993579 0.443990 C 2.773552 1.432264 -0.189356 H -3.807702 -0.602004 0.334300 H 1.418804 -3.245600 -0.905948 H -0.302433 -3.374771 -0.475658 H 0.938560 -3.353583 0.799895 H -2.507371 2.680820 -0.338077 H -2.578228 2.414736 1.418727 H -3.892465 1.820617 0.376750 H 3.444881 0.959591 -0.898997 H 3.267056 1.496382 0.781738 H 2.507231 2.430219 -0.520005 ---------------------------- CARTESIAN COORDINATES (A.U.) ---------------------------- NO LB ZA FRAG MASS X Y Z 0 N 7.0000 0 14.007 2.910549 1.207506 -0.187472 1 C 6.0000 0 12.011 3.198624 -1.414363 -0.333532 2 N 7.0000 0 14.007 1.027591 -2.848156 -0.270719 3 C 6.0000 0 12.011 0.634421 2.543036 0.177018 4 C 6.0000 0 12.011 -1.490533 0.894754 0.233730 5 C 6.0000 0 12.011 -1.272692 -1.695444 0.027637 6 N 7.0000 0 14.007 -4.061276 1.341936 0.508705 7 C 6.0000 0 12.011 -5.172387 -0.939752 0.458017 8 N 7.0000 0 14.007 -3.554639 -2.847762 0.177571 9 C 6.0000 0 12.011 1.246250 -5.606394 -0.342734 10 O 8.0000 0 15.999 5.299995 -2.389923 -0.430180 11 O 8.0000 0 15.999 0.606071 4.857913 0.386249 12 C 6.0000 0 12.011 -5.330817 3.767318 0.839020 13 C 6.0000 0 12.011 5.241253 2.706587 -0.357830 14 H 1.0000 0 1.008 -7.195515 -1.137623 0.631736 15 H 1.0000 0 1.008 2.681150 -6.133296 -1.711994 16 H 1.0000 0 1.008 -0.571516 -6.377394 -0.898862 17 H 1.0000 0 1.008 1.773622 -6.337354 1.511582 18 H 1.0000 0 1.008 -4.738244 5.066016 -0.638873 19 H 1.0000 0 1.008 -4.872146 4.563190 2.681006 20 H 1.0000 0 1.008 -7.355692 3.440467 0.711954 21 H 1.0000 0 1.008 6.509881 1.813365 -1.698859 22 H 1.0000 0 1.008 6.173841 2.827753 1.477270 23 H 1.0000 0 1.008 4.737980 4.592448 -0.982668 -------------------------------- INTERNAL COORDINATES (ANGSTROEM) -------------------------------- N 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 1.397921376325 0.00000000 0.00000000 N 2 1 0 1.377192218183 117.03200604 0.00000000 C 1 2 3 1.409763231828 126.74723924 4.27480746 C 4 1 2 1.423425359980 111.75501512 356.23675144 C 3 2 1 1.370667862725 119.89678105 357.43125246 N 5 4 1 1.388452958497 132.20456738 180.95591234 C 7 5 4 1.343238822525 105.87773378 180.92401733 N 8 7 5 1.332041190459 113.71906447 0.09918485 C 3 2 1 1.464671718623 118.84792193 181.80203702 O 2 1 3 1.227054521598 121.24444370 182.30261042 O 4 1 2 1.230065607352 121.46486734 176.82091922 C 7 5 4 1.459159159080 127.84779557 359.78680156 C 1 2 3 1.469212927817 116.16440030 182.31484427 H 8 7 5 1.079622140712 121.30189137 180.16385312 H 10 3 2 1.085966289718 109.17533507 318.16633927 H 10 3 2 1.085521749747 108.15557216 198.47501806 H 10 3 2 1.091043660599 110.49391563 78.37891559 H 13 7 5 1.087317992018 109.69435640 52.07060516 H 13 7 5 1.089218722124 110.16383375 291.37362654 H 13 7 5 1.087468300387 107.83951461 171.72736416 H 14 1 2 1.085216062937 108.92056069 36.90879723 H 14 1 2 1.091182801756 110.90271348 276.78896764 H 14 1 2 1.084513394738 108.02326981 157.19504396 --------------------------- INTERNAL COORDINATES (A.U.) --------------------------- N 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 2.641688558009 0.00000000 0.00000000 N 2 1 0 2.602516126134 117.03200604 0.00000000 C 1 2 3 2.664066421826 126.74723924 4.27480746 C 4 1 2 2.689884102440 111.75501512 356.23675144 C 3 2 1 2.590186881118 119.89678105 357.43125246 N 5 4 1 2.623795841392 132.20456738 180.95591234 C 7 5 4 2.538353507023 105.87773378 180.92401733 N 8 7 5 2.517193049071 113.71906447 0.09918485 C 3 2 1 2.767828424296 118.84792193 181.80203702 O 2 1 3 2.318796997211 121.24444370 182.30261042 O 4 1 2 2.324487124651 121.46486734 176.82091922 C 7 5 4 2.757411196465 127.84779557 359.78680156 C 1 2 3 2.776410065991 116.16440030 182.31484427 H 8 7 5 2.040190174063 121.30189137 180.16385312 H 10 3 2 2.052178878238 109.17533507 318.16633927 H 10 3 2 2.051338819437 108.15557216 198.47501806 H 10 3 2 2.061773718683 110.49391563 78.37891559 H 13 7 5 2.054733225398 109.69435640 52.07060516 H 13 7 5 2.058325084754 110.16383375 291.37362654 H 13 7 5 2.055017267052 107.83951461 171.72736416 H 14 1 2 2.050761155082 108.92056069 36.90879723 H 14 1 2 2.062036657364 110.90271348 276.78896764 H 14 1 2 2.049433304623 108.02326981 157.19504396 Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified ************************************************************ * Program running with 40 parallel MPI-processes * * working on a common directory * ************************************************************ ------------------------------------------------------------------------------ ___ / \ - 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 ... 24 Number of basis functions ... 494 Number of shells ... 194 Maximum angular momentum ... 3 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 ... 796 # of shells in Aux-J ... 260 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 = 194 => 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 ... 18915 Shell pairs after pre-screening ... 15711 Total number of primitive shell pairs ... 58308 Primitive shell pairs kept ... 34026 la=0 lb=0: 3955 shell pairs la=1 lb=0: 4387 shell pairs la=1 lb=1: 1230 shell pairs la=2 lb=0: 2318 shell pairs la=2 lb=1: 1292 shell pairs la=2 lb=2: 363 shell pairs la=3 lb=0: 1104 shell pairs la=3 lb=1: 629 shell pairs la=3 lb=2: 343 shell pairs la=3 lb=3: 90 shell pairs Checking whether 4 symmetric matrices of dimension 494 fit in memory :Max Core in MB = 4096.00 MB in use = 24.81 MB left = 4071.19 MB needed = 3.73 Data fit in memory = YES Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.0 sec) Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 929.389479309507 Eh Diagonalization of the overlap matrix: Smallest eigenvalue ... 3.718e-05 Time for diagonalization ... 0.038 sec Threshold for overlap eigenvalues ... 1.000e-07 Number of eigenvalues below threshold ... 0 Time for construction of square roots ... 0.023 sec Total time needed ... 0.064 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 ... 116096 Total number of batches ... 1826 Average number of points per batch ... 63 Average number of grid points per atom ... 4837 -------------------- COSX GRID GENERATION -------------------- GRIDX 1 ------- General Integration Accuracy IntAcc ... 3.816 Radial Grid Type RadialGrid ... OptM3 with GC (2021) Angular Grid (max. ang.) AngularGrid ... 1 (Lebedev-50) 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 ... on Rotationally invariant grid construction ... off Angular grids for H and He will be reduced by one unit Total number of grid points ... 14811 Total number of batches ... 130 Average number of points per batch ... 113 Average number of grid points per atom ... 617 UseSFitting ... on GRIDX 2 ------- General Integration Accuracy IntAcc ... 4.020 Radial Grid Type RadialGrid ... OptM3 with GC (2021) Angular Grid (max. ang.) AngularGrid ... 2 (Lebedev-110) 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 ... on Rotationally invariant grid construction ... off Angular grids for H and He will be reduced by one unit Total number of grid points ... 32403 Total number of batches ... 266 Average number of points per batch ... 121 Average number of grid points per atom ... 1350 UseSFitting ... on GRIDX 3 ------- General Integration Accuracy IntAcc ... 4.338 Radial Grid Type RadialGrid ... OptM3 with GC (2021) Angular Grid (max. ang.) AngularGrid ... 3 (Lebedev-194) 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 ... on Rotationally invariant grid construction ... off Angular grids for H and He will be reduced by one unit Total number of grid points ... 71206 Total number of batches ... 567 Average number of points per batch ... 125 Average number of grid points per atom ... 2967 UseSFitting ... on Grids setup in 1.5 sec Initializing property integral containers ... done ( 0.0 sec) SHARK setup successfully completed in 1.8 seconds Maximum memory used throughout the entire STARTUP-calculation: 44.9 MB Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified ************************************************************ * Program running with 40 parallel MPI-processes * * working on a common directory * ************************************************************ Occupation numbers will be reassigned to an Aufbau configuration **** ENERGY FILE WAS UPDATED (caffeine_opt_cpcm_wat.en.tmp) **** Finished Guess after 0.9 sec Maximum memory used throughout the entire GUESS-calculation: 33.9 MB Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified ************************************************************ * Program running with 40 parallel MPI-processes * * working on a common directory * ************************************************************ -------------------- CPCM SOLVATION MODEL -------------------- CPCM parameters: Epsilon ... 80.1510 Refrac ... 1.3328 Rsolv ... 1.3000 Surface type ... GAUSSIAN VDW Discretization scheme ... Constant charge density Threshold for H atoms ... 5.0000 (charges/Ang^2) Threshold for non-H atoms ... 5.0000 (charges/Ang^2) Epsilon function type ... CPCM Solvent: ... WATER Radii: Scheme ... Element-dependent radii Radius for N used is 3.5149 Bohr (= 1.8600 Ang.) Radius for C used is 3.8550 Bohr (= 2.0400 Ang.) Radius for O used is 3.4469 Bohr (= 1.8240 Ang.) Radius for H used is 2.4944 Bohr (= 1.3200 Ang.) Calculating surface ... done! ( 0.0s) Cavity surface points ... 2091 Cavity Volume ... 1478.9935 Cavity Surface-area ... 792.5907 Calculating surface distance matrix ... done! ( 0.0s) Performing Cholesky decomposition & store ... done! ( 0.1s) Overall time for CPCM initialization ... 0.1s ----------------------------------------D-I-I-S-------------------------------------------- Iteration Energy (Eh) Delta-E RMSDP MaxDP DIISErr Damp Time(sec) ------------------------------------------------------------------------------------------- *** Starting incremental Fock matrix formation *** 1 -680.2763552818649941 0.00e+00 5.98e-04 4.46e-03 2.11e-02 0.700 1.6 2 -680.2775434734336386 -1.19e-03 5.40e-04 4.03e-03 1.62e-02 0.700 1.2 ***Turning on AO-DIIS*** 3 -680.2784730272302340 -9.30e-04 4.31e-04 3.22e-03 1.20e-02 0.700 1.1 4 -680.2791547798509555 -6.82e-04 1.07e-03 7.48e-03 8.61e-03 0.000 1.1 *** Initializing SOSCF *** ---------------------------------------S-O-S-C-F-------------------------------------- Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec) -------------------------------------------------------------------------------------- 5 -680.2808467627484106 -1.69e-03 7.20e-05 6.78e-04 2.73e-04 1.2 *** Restarting incremental Fock matrix formation *** 6 -680.2808493846686133 -2.62e-06 6.94e-05 6.27e-04 6.34e-05 1.6 7 -680.2808498025189010 -4.18e-07 3.57e-05 2.99e-04 4.71e-05 1.5 8 -680.2808497386328099 6.39e-08 2.33e-05 2.05e-04 5.91e-05 1.2 9 -680.2808498763703255 -1.38e-07 7.04e-06 7.08e-05 5.40e-06 1.4 10 -680.2808498723396724 4.03e-09 3.99e-06 3.07e-05 9.57e-06 1.0 **** Energy Check signals convergence **** ***************************************************** * SUCCESS * * SCF CONVERGED AFTER 10 CYCLES * ***************************************************** Recomputing exchange energy using gridx3 ... done ( 1.848 sec) Old exchange energy : -17.612607581 Eh New exchange energy : -17.612599784 Eh Exchange energy change after final integration : 0.000007797 Eh Total energy after final integration : -680.280842084 Eh **** ENERGY FILE WAS UPDATED (caffeine_opt_cpcm_wat.en.tmp) **** ---------------- TOTAL SCF ENERGY ---------------- Total Energy : -680.28084208425332 Eh -18511.38281 eV Components: Nuclear Repulsion : 929.38947930950746 Eh 25289.97345 eV Electronic Energy : -1609.64708951946409 Eh -43800.72409 eV One Electron Energy: -2769.50453001178630 Eh -75362.04959 eV Two Electron Energy: 1159.85744049232221 Eh 31561.32550 eV CPCM Dielectric : -0.02323967084846 Eh -0.63238 eV Virial components: Potential Energy : -1357.60350613628270 Eh -36942.26951 eV Kinetic Energy : 677.32266405202949 Eh 18430.88670 eV Virial Ratio : 2.00436745762282 DFT components: N(Alpha) : 51.000041666763 electrons N(Beta) : 51.000041666763 electrons N(Total) : 102.000083333526 electrons E(X) : -70.075909231104 Eh E(C) : -4.158088963570 Eh E(XC) : -74.233998194674 Eh CPCM Solvation Model Properties: Surface-charge : -0.02523131000404 Corrected charge : -0.00000000000000 Outlying charge corr. : 0.00004117348932 Eh 0.00112 eV Free-energy (cav+disp) : This term is not implemented in the current solvation scheme --------------- SCF CONVERGENCE --------------- Last Energy change ... -4.0307e-09 Tolerance : 1.0000e-08 Last MAX-Density change ... 3.0664e-05 Tolerance : 1.0000e-07 Last RMS-Density change ... 3.9894e-06 Tolerance : 5.0000e-09 Last DIIS Error ... 2.7273e-04 Tolerance : 5.0000e-07 Last Orbital Gradient ... 9.5656e-06 Tolerance : 1.0000e-05 Last Orbital Rotation ... 1.4278e-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: 53.6 MB ------------------------- -------------------- FINAL SINGLE POINT ENERGY -680.280842084253 ------------------------- -------------------- Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified ************************************************************ * Program running with 40 parallel MPI-processes * * working on a common directory * ************************************************************ ------------------------------------------------------------------------------ ORCA SCF GRADIENT CALCULATION ------------------------------------------------------------------------------ Nuc. rep. gradient (SHARK) ... done ( 0.0 sec) HCore & Overlap gradient (SHARK) ... done ( 0.1 sec) Split-RIJ-J gradient (SHARK) ... done ( 0.4 sec) done ( 5.6 sec) XC gradient ... done ( 1.0 sec) CPCM gradient ... done ( 0.8 sec) ------------------ CARTESIAN GRADIENT ------------------ 1 N : -0.003301770 -0.003082059 0.001678306 2 C : -0.001149569 -0.000535714 -0.007325414 3 N : -0.000017193 0.003766479 0.001439401 4 C : 0.001046970 -0.001209340 0.001918109 5 C : 0.002681911 0.000551116 -0.000554447 6 C : 0.000338709 -0.000752574 -0.000503455 7 N : -0.002813178 -0.000509029 -0.000073709 8 C : 0.001664443 0.000651372 -0.000289217 9 N : -0.000555437 -0.001218043 0.000782989 10 C : 0.000016949 -0.000904495 0.000359834 11 O : 0.002259455 -0.000758838 0.002877411 12 O : 0.000052689 0.001761816 -0.000485981 13 C : -0.000552913 0.001137638 0.000147057 14 C : 0.000689418 0.000902503 -0.000300645 15 H : -0.000322024 0.000607598 0.000035608 16 H : -0.000047481 0.000173872 0.000137359 17 H : -0.000051600 0.000215968 -0.000259062 18 H : 0.000063997 0.000303131 0.000093408 19 H : 0.000434665 -0.000325411 0.000003476 20 H : -0.000180433 -0.000337561 0.000169991 21 H : 0.000089236 -0.000532581 -0.000130078 22 H : -0.000161210 -0.000290672 0.000161464 23 H : 0.000100853 0.000376429 -0.000082174 24 H : -0.000286487 0.000008396 0.000199770 Difference to translation invariance: : 0.0000000000 -0.0000000000 -0.0000000000 Difference to rotation invariance: : -0.0002657208 -0.0002807902 0.0003455256 Norm of the Cartesian gradient ... 0.0121152811 RMS gradient ... 0.0014277996 MAX gradient ... 0.0073254142 ------- TIMINGS ------- Total SCF gradient time .... 7.926 sec Densities .... 0.004 sec ( 0.1%) One electron gradient .... 0.108 sec ( 1.4%) RI-J Coulomb gradient .... 0.407 sec ( 5.1%) COSX gradient .... 5.616 sec ( 70.9%) XC gradient .... 1.010 sec ( 12.7%) CPCM gradient .... 0.774 sec ( 9.8%) A-Matrix (El+Nuc) .... 0.006 sec ( 0.1%) Potential .... 0.768 sec ( 9.7%) Maximum memory used throughout the entire SCFGRAD-calculation: 64.5 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 .... 24 Number of internal coordinates .... 119 Current Energy .... -680.280842084 Eh Current gradient norm .... 0.012115281 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 .... 0.993550918 Lowest eigenvalues of augmented Hessian: -0.000447118 0.006136134 0.013629425 0.014180176 0.016382514 Length of the computed step .... 0.114122819 The final length of the internal step .... 0.114122819 Converting the step to Cartesian space: Initial RMS(Int)= 0.0104616216 Transforming coordinates: Iter 0: RMS(Cart)= 0.0170806249 RMS(Int)= 0.5731625115 done Storing new coordinates .... done The predicted energy change is .... -0.000226471 Previously predicted energy change .... -0.000557187 Actually observed energy change .... -0.000324106 Ratio of predicted to observed change .... 0.581681562 New trust radius .... 0.700000000 .--------------------. ----------------------|Geometry convergence|------------------------- Item value Tolerance Converged --------------------------------------------------------------------- Energy change -0.0003241056 0.0000050000 NO RMS gradient 0.0006882745 0.0001000000 NO MAX gradient 0.0022467402 0.0003000000 NO RMS step 0.0104616216 0.0020000000 NO MAX step 0.0482494639 0.0040000000 NO ------------------------------------------------------------------------- ........................................................ Max(Bonds) 0.0017 Max(Angles) 0.30 Max(Dihed) 2.76 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) 1.3979 -0.000749 0.0016 1.3995 2. B(N 2,C 1) 1.3772 -0.001431 0.0017 1.3789 3. B(C 3,N 0) 1.4098 -0.000747 0.0012 1.4109 4. B(C 4,C 3) 1.4234 -0.000730 0.0011 1.4245 5. B(C 5,C 4) 1.3798 0.000181 0.0003 1.3802 6. B(C 5,N 2) 1.3707 -0.000757 0.0005 1.3712 7. B(N 6,C 4) 1.3885 0.001856 -0.0012 1.3873 8. B(C 7,N 6) 1.3432 -0.001136 0.0017 1.3449 9. B(N 8,C 7) 1.3320 0.000282 0.0002 1.3322 10. B(N 8,C 5) 1.3551 0.000656 0.0001 1.3552 11. B(C 9,N 2) 1.4647 0.000202 0.0001 1.4648 12. B(O 10,C 1) 1.2271 0.002247 -0.0008 1.2263 13. B(O 11,C 3) 1.2301 0.001710 -0.0007 1.2294 14. B(C 12,N 6) 1.4592 0.000074 0.0003 1.4594 15. B(C 13,N 0) 1.4692 0.000826 -0.0003 1.4689 16. B(H 14,C 7) 1.0796 0.000264 -0.0002 1.0795 17. B(H 15,C 9) 1.0860 -0.000168 0.0004 1.0864 18. B(H 16,C 9) 1.0855 0.000039 0.0001 1.0856 19. B(H 17,C 9) 1.0910 -0.000012 0.0000 1.0911 20. B(H 18,C 12) 1.0873 -0.000085 0.0003 1.0877 21. B(H 19,C 12) 1.0892 -0.000013 0.0001 1.0893 22. B(H 20,C 12) 1.0875 0.000002 0.0001 1.0876 23. B(H 21,C 13) 1.0852 -0.000077 0.0002 1.0855 24. B(H 22,C 13) 1.0912 -0.000006 0.0001 1.0912 25. B(H 23,C 13) 1.0845 0.000015 0.0001 1.0846 26. A(C 3,N 0,C 13) 117.06 -0.001939 0.25 117.31 27. A(C 1,N 0,C 13) 116.16 0.000093 0.01 116.17 28. A(C 1,N 0,C 3) 126.75 0.001849 -0.30 126.45 29. A(N 0,C 1,N 2) 117.03 -0.001863 0.14 117.17 30. A(N 0,C 1,O 10) 121.24 0.000516 -0.14 121.11 31. A(N 2,C 1,O 10) 121.68 0.001263 -0.21 121.47 32. A(C 1,N 2,C 9) 118.85 -0.000562 0.25 119.10 33. A(C 1,N 2,C 5) 119.90 0.001393 -0.17 119.72 34. A(C 5,N 2,C 9) 121.11 -0.000836 0.23 121.34 35. A(N 0,C 3,C 4) 111.76 -0.000672 0.12 111.88 36. A(N 0,C 3,O 11) 121.46 0.000169 -0.03 121.43 37. A(C 4,C 3,O 11) 126.78 0.000498 -0.08 126.69 38. A(C 3,C 4,N 6) 132.20 0.000834 -0.06 132.14 39. A(C 3,C 4,C 5) 122.75 -0.000353 0.03 122.79 40. A(C 5,C 4,N 6) 105.04 -0.000482 0.03 105.06 41. A(N 2,C 5,C 4) 121.69 -0.000322 -0.03 121.66 42. A(C 4,C 5,N 8) 111.59 0.000338 -0.04 111.54 43. A(N 2,C 5,N 8) 126.72 -0.000018 0.05 126.77 44. A(C 7,N 6,C 12) 126.26 -0.000419 0.04 126.31 45. A(C 4,N 6,C 12) 127.85 0.000641 -0.10 127.74 46. A(C 4,N 6,C 7) 105.88 -0.000223 0.07 105.94 47. A(N 8,C 7,H 14) 124.98 0.000190 0.04 125.02 48. A(N 6,C 7,H 14) 121.30 -0.001113 0.10 121.40 49. A(N 6,C 7,N 8) 113.72 0.000923 -0.14 113.58 50. A(C 5,N 8,C 7) 103.78 -0.000560 0.09 103.87 51. A(H 15,C 9,H 17) 109.28 0.000196 -0.02 109.26 52. A(N 2,C 9,H 17) 110.49 -0.000362 0.02 110.52 53. A(H 15,C 9,H 16) 110.01 0.000126 0.02 110.04 54. A(N 2,C 9,H 16) 108.16 -0.000233 0.04 108.20 55. A(H 16,C 9,H 17) 109.71 0.000379 -0.08 109.62 56. A(N 2,C 9,H 15) 109.18 -0.000112 0.01 109.19 57. A(H 19,C 12,H 20) 109.66 0.000342 -0.03 109.62 58. A(H 18,C 12,H 20) 109.89 0.000511 -0.07 109.82 59. A(N 6,C 12,H 20) 107.84 -0.000707 0.10 107.94 60. A(H 18,C 12,H 19) 109.57 0.000416 -0.06 109.51 61. A(N 6,C 12,H 19) 110.16 -0.000040 -0.02 110.14 62. A(N 6,C 12,H 18) 109.69 -0.000536 0.07 109.77 63. A(H 21,C 13,H 23) 110.69 0.000430 -0.02 110.67 64. A(N 0,C 13,H 23) 108.02 -0.000429 0.07 108.09 65. A(H 21,C 13,H 22) 109.13 0.000013 -0.02 109.11 66. A(N 0,C 13,H 22) 110.90 0.000568 -0.11 110.80 67. A(H 22,C 13,H 23) 109.17 -0.000185 0.04 109.21 68. A(N 0,C 13,H 21) 108.92 -0.000390 0.04 108.96 69. D(N 2,C 1,N 0,C 13) -177.69 -0.000633 0.27 -177.41 70. D(O 10,C 1,N 0,C 3) -173.42 0.001597 -2.76 -176.19 71. D(O 10,C 1,N 0,C 13) 4.62 0.001690 -2.59 2.03 72. D(N 2,C 1,N 0,C 3) 4.27 -0.000727 0.10 4.37 73. D(C 5,N 2,C 1,O 10) 175.12 -0.001362 2.33 177.45 74. D(C 5,N 2,C 1,N 0) -2.57 0.000991 -0.52 -3.09 75. D(C 9,N 2,C 1,N 0) -178.20 0.001105 -1.86 -180.06 76. D(C 9,N 2,C 1,O 10) -0.51 -0.001248 0.99 0.48 77. D(O 11,C 3,N 0,C 13) -1.20 0.000360 -0.20 -1.41 78. D(O 11,C 3,N 0,C 1) 176.82 0.000490 -0.06 176.76 79. D(C 4,C 3,N 0,C 1) -3.76 -0.000000 0.43 -3.33 80. D(C 4,C 3,N 0,C 13) 178.21 -0.000130 0.30 178.51 81. D(N 6,C 4,C 3,N 0) -179.04 0.000291 -0.45 -179.50 82. D(C 5,C 4,C 3,O 11) -178.81 -0.000140 0.02 -178.79 83. D(C 5,C 4,C 3,N 0) 1.81 0.000385 -0.51 1.30 84. D(N 6,C 4,C 3,O 11) 0.33 -0.000234 0.08 0.42 85. D(N 8,C 5,C 4,N 6) -0.40 -0.000365 0.38 -0.02 86. D(N 8,C 5,C 4,C 3) 178.94 -0.000427 0.43 179.37 87. D(N 2,C 5,C 4,C 3) -0.61 -0.000193 0.14 -0.48 88. D(N 8,C 5,N 2,C 9) -3.00 -0.000347 1.35 -1.65 89. D(N 2,C 5,C 4,N 6) -179.96 -0.000131 0.09 -179.87 90. D(N 8,C 5,N 2,C 1) -178.53 -0.000247 -0.01 -178.54 91. D(C 4,C 5,N 2,C 9) 176.49 -0.000617 1.70 178.19 92. D(C 4,C 5,N 2,C 1) 0.96 -0.000517 0.34 1.30 93. D(C 12,N 6,C 4,C 5) 179.04 0.000021 0.04 179.08 94. D(C 12,N 6,C 4,C 3) -0.21 0.000104 -0.01 -0.22 95. D(C 7,N 6,C 4,C 5) 0.18 0.000134 -0.17 0.01 96. D(C 7,N 6,C 4,C 3) -179.08 0.000217 -0.22 -179.29 97. D(H 14,C 7,N 6,C 4) -179.84 -0.000083 0.13 -179.71 98. D(N 8,C 7,N 6,C 12) -178.79 0.000237 -0.32 -179.11 99. D(N 8,C 7,N 6,C 4) 0.10 0.000142 -0.12 -0.02 100. D(H 14,C 7,N 6,C 12) 1.28 0.000012 -0.08 1.20 101. D(C 5,N 8,C 7,H 14) 179.60 -0.000122 0.12 179.72 102. D(C 5,N 8,C 7,N 6) -0.34 -0.000355 0.35 0.02 103. D(C 7,N 8,C 5,C 4) 0.45 0.000438 -0.46 -0.01 104. D(C 7,N 8,C 5,N 2) 179.98 0.000188 -0.15 179.83 105. D(H 17,C 9,N 2,C 1) 78.38 0.000029 0.11 78.49 106. D(H 16,C 9,N 2,C 5) 22.90 0.000146 -1.21 21.69 107. D(H 16,C 9,N 2,C 1) -161.52 0.000132 0.05 -161.48 108. D(H 15,C 9,N 2,C 5) 142.59 0.000097 -1.16 141.44 109. D(H 15,C 9,N 2,C 1) -41.83 0.000083 0.11 -41.73 110. D(H 20,C 12,N 6,C 4) 171.73 -0.000228 1.09 172.82 111. D(H 19,C 12,N 6,C 7) 110.02 -0.000393 1.35 111.36 112. D(H 19,C 12,N 6,C 4) -68.63 -0.000264 1.10 -67.52 113. D(H 18,C 12,N 6,C 7) -129.29 -0.000245 1.31 -127.98 114. D(H 18,C 12,N 6,C 4) 52.07 -0.000117 1.06 53.13 115. D(H 23,C 13,N 0,C 1) 157.20 -0.000069 0.43 157.63 116. D(H 22,C 13,N 0,C 3) 95.03 -0.000070 0.52 95.55 117. D(H 22,C 13,N 0,C 1) -83.21 -0.000227 0.46 -82.75 118. D(H 21,C 13,N 0,C 3) -144.85 0.000047 0.45 -144.40 119. D(H 21,C 13,N 0,C 1) 36.91 -0.000110 0.39 37.30 ---------------------------------------------------------------------------- Geometry step timings: Preparation and reading OPT file: 0.000 s ( 0.452 %) Internal coordinates : 0.000 s ( 0.485 %) B/P matrices and projection : 0.003 s (56.213 %) Hessian update/contruction : 0.000 s ( 8.063 %) Making the step : 0.001 s (21.231 %) Converting the step to Cartesian: 0.000 s ( 2.731 %) Storing new data : 0.000 s ( 0.582 %) Checking convergence : 0.000 s ( 0.662 %) Final printing : 0.001 s ( 9.549 %) Total time : 0.006 s Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Time for energy+gradient : 30.360 s Time for complete geometry iter : 31.103 s ************************************************************* * GEOMETRY OPTIMIZATION CYCLE 6 * ************************************************************* --------------------------------- CARTESIAN COORDINATES (ANGSTROEM) --------------------------------- N 1.541757 0.642494 -0.090839 C 1.692825 -0.747282 -0.154453 N 0.544496 -1.510343 -0.124692 C 0.332768 1.347264 0.087551 C -0.790546 0.472361 0.126612 C -0.673802 -0.899431 0.027961 N -2.149747 0.709086 0.271758 C -2.739511 -0.499414 0.251373 N -1.882108 -1.508351 0.104643 C 0.659786 -2.969157 -0.189415 O 2.802506 -1.261655 -0.242876 O 0.313676 2.572320 0.189082 C -2.819935 1.995007 0.436528 C 2.776110 1.433525 -0.182481 H -3.809967 -0.604470 0.342560 H 1.414607 -3.235340 -0.924009 H -0.304103 -3.372760 -0.483562 H 0.945335 -3.373727 0.782812 H -2.521839 2.670253 -0.362332 H -2.559658 2.433066 1.399304 H -3.892743 1.821828 0.392041 H 3.448357 0.957614 -0.889449 H 3.267605 1.498548 0.789634 H 2.512731 2.431264 -0.516452 ---------------------------- CARTESIAN COORDINATES (A.U.) ---------------------------- NO LB ZA FRAG MASS X Y Z 0 N 7.0000 0 14.007 2.913499 1.214138 -0.171660 1 C 6.0000 0 12.011 3.198976 -1.412159 -0.291874 2 N 7.0000 0 14.007 1.028949 -2.854135 -0.235634 3 C 6.0000 0 12.011 0.628841 2.545961 0.165448 4 C 6.0000 0 12.011 -1.493916 0.892633 0.239263 5 C 6.0000 0 12.011 -1.273301 -1.699679 0.052838 6 N 7.0000 0 14.007 -4.062433 1.339978 0.513549 7 C 6.0000 0 12.011 -5.176926 -0.943756 0.475025 8 N 7.0000 0 14.007 -3.556668 -2.850370 0.197746 9 C 6.0000 0 12.011 1.246815 -5.610894 -0.357943 10 O 8.0000 0 15.999 5.295968 -2.384182 -0.458968 11 O 8.0000 0 15.999 0.592762 4.860981 0.357313 12 C 6.0000 0 12.011 -5.328906 3.770018 0.824919 13 C 6.0000 0 12.011 5.246088 2.708970 -0.344839 14 H 1.0000 0 1.008 -7.199795 -1.142282 0.647345 15 H 1.0000 0 1.008 2.673219 -6.113907 -1.746124 16 H 1.0000 0 1.008 -0.574671 -6.373593 -0.913799 17 H 1.0000 0 1.008 1.786424 -6.375421 1.479301 18 H 1.0000 0 1.008 -4.765586 5.046046 -0.684709 19 H 1.0000 0 1.008 -4.837053 4.597829 2.644301 20 H 1.0000 0 1.008 -7.356218 3.442755 0.740850 21 H 1.0000 0 1.008 6.516451 1.809628 -1.680816 22 H 1.0000 0 1.008 6.174879 2.831846 1.492192 23 H 1.0000 0 1.008 4.748374 4.594424 -0.975953 -------------------------------- INTERNAL COORDINATES (ANGSTROEM) -------------------------------- N 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 1.399409633521 0.00000000 0.00000000 N 2 1 0 1.379060143639 117.29939927 0.00000000 C 1 2 3 1.410736873798 126.46973749 4.37027154 C 4 1 2 1.424365507994 111.86786737 356.64132732 C 3 2 1 1.371410569521 119.71210148 356.91839151 N 5 4 1 1.387274913379 132.12400146 180.51879602 C 7 5 4 1.344882982896 105.94585556 180.69137005 N 8 7 5 1.332150280967 113.57784276 359.97590127 C 3 2 1 1.464793273893 118.98421525 179.99007878 O 2 1 3 1.226290668229 121.16672485 179.48155373 O 4 1 2 1.229404503394 121.43699260 176.73991769 C 7 5 4 1.459416321596 127.74082512 359.76086064 C 1 2 3 1.468929949656 116.18388985 182.53725955 H 8 7 5 1.079457285940 121.40210915 180.28364465 H 10 3 2 1.086386571173 109.18260578 318.29280805 H 10 3 2 1.085587267910 108.20113090 198.54141857 H 10 3 2 1.091073250918 110.51866920 78.49720446 H 13 7 5 1.087655780047 109.76971947 53.13387294 H 13 7 5 1.089301350639 110.14528910 292.47538031 H 13 7 5 1.087605869339 107.94173137 172.81669323 H 14 1 2 1.085454949706 108.96249489 37.28104148 H 14 1 2 1.091239091946 110.79259224 277.23039867 H 14 1 2 1.084614335379 108.09126532 157.61909039 --------------------------- INTERNAL COORDINATES (A.U.) --------------------------- N 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 2.644500956525 0.00000000 0.00000000 N 2 1 0 2.606045993684 117.29939927 0.00000000 C 1 2 3 2.665906338503 126.46973749 4.37027154 C 4 1 2 2.691660724712 111.86786737 356.64132732 C 3 2 1 2.591590393560 119.71210148 356.91839151 N 5 4 1 2.621569658745 132.12400146 180.51879602 C 7 5 4 2.541460519844 105.94585556 180.69137005 N 8 7 5 2.517399200253 113.57784276 359.97590127 C 3 2 1 2.768058130468 118.98421525 179.99007878 O 2 1 3 2.317353523536 121.16672485 179.48155373 O 4 1 2 2.323237819224 121.43699260 176.73991769 C 7 5 4 2.757897163192 127.74082512 359.76086064 C 1 2 3 2.775875314765 116.18388985 182.53725955 H 8 7 5 2.039878643693 121.40210915 180.28364465 H 10 3 2 2.052973095086 109.18260578 318.29280805 H 10 3 2 2.051462630822 108.20113090 198.54141857 H 10 3 2 2.061829636282 110.51866920 78.49720446 H 13 7 5 2.055371552265 109.76971947 53.13387294 H 13 7 5 2.058481230018 110.14528910 292.47538031 H 13 7 5 2.055277234696 107.94173137 172.81669323 H 14 1 2 2.051212585654 108.96249489 37.28104148 H 14 1 2 2.062143030406 110.79259224 277.23039867 H 14 1 2 2.049624054791 108.09126532 157.61909039 Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified ************************************************************ * Program running with 40 parallel MPI-processes * * working on a common directory * ************************************************************ ------------------------------------------------------------------------------ ___ / \ - 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 ... 24 Number of basis functions ... 494 Number of shells ... 194 Maximum angular momentum ... 3 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 ... 796 # of shells in Aux-J ... 260 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 = 194 => 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 ... 18915 Shell pairs after pre-screening ... 15706 Total number of primitive shell pairs ... 58308 Primitive shell pairs kept ... 34011 la=0 lb=0: 3953 shell pairs la=1 lb=0: 4385 shell pairs la=1 lb=1: 1229 shell pairs la=2 lb=0: 2319 shell pairs la=2 lb=1: 1291 shell pairs la=2 lb=2: 363 shell pairs la=3 lb=0: 1104 shell pairs la=3 lb=1: 629 shell pairs la=3 lb=2: 343 shell pairs la=3 lb=3: 90 shell pairs Checking whether 4 symmetric matrices of dimension 494 fit in memory :Max Core in MB = 4096.00 MB in use = 24.80 MB left = 4071.20 MB needed = 3.73 Data fit in memory = YES Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.0 sec) Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 929.078392338304 Eh Diagonalization of the overlap matrix: Smallest eigenvalue ... 3.723e-05 Time for diagonalization ... 0.038 sec Threshold for overlap eigenvalues ... 1.000e-07 Number of eigenvalues below threshold ... 0 Time for construction of square roots ... 0.023 sec Total time needed ... 0.064 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 ... 116093 Total number of batches ... 1825 Average number of points per batch ... 63 Average number of grid points per atom ... 4837 -------------------- COSX GRID GENERATION -------------------- GRIDX 1 ------- General Integration Accuracy IntAcc ... 3.816 Radial Grid Type RadialGrid ... OptM3 with GC (2021) Angular Grid (max. ang.) AngularGrid ... 1 (Lebedev-50) 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 ... on Rotationally invariant grid construction ... off Angular grids for H and He will be reduced by one unit Total number of grid points ... 14811 Total number of batches ... 130 Average number of points per batch ... 113 Average number of grid points per atom ... 617 UseSFitting ... on GRIDX 2 ------- General Integration Accuracy IntAcc ... 4.020 Radial Grid Type RadialGrid ... OptM3 with GC (2021) Angular Grid (max. ang.) AngularGrid ... 2 (Lebedev-110) 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 ... on Rotationally invariant grid construction ... off Angular grids for H and He will be reduced by one unit Total number of grid points ... 32403 Total number of batches ... 267 Average number of points per batch ... 121 Average number of grid points per atom ... 1350 UseSFitting ... on GRIDX 3 ------- General Integration Accuracy IntAcc ... 4.338 Radial Grid Type RadialGrid ... OptM3 with GC (2021) Angular Grid (max. ang.) AngularGrid ... 3 (Lebedev-194) 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 ... on Rotationally invariant grid construction ... off Angular grids for H and He will be reduced by one unit Total number of grid points ... 71221 Total number of batches ... 569 Average number of points per batch ... 125 Average number of grid points per atom ... 2968 UseSFitting ... on Grids setup in 1.4 sec Initializing property integral containers ... done ( 0.0 sec) SHARK setup successfully completed in 1.8 seconds Maximum memory used throughout the entire STARTUP-calculation: 44.9 MB Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified ************************************************************ * Program running with 40 parallel MPI-processes * * working on a common directory * ************************************************************ Occupation numbers will be reassigned to an Aufbau configuration **** ENERGY FILE WAS UPDATED (caffeine_opt_cpcm_wat.en.tmp) **** Finished Guess after 0.9 sec Maximum memory used throughout the entire GUESS-calculation: 33.9 MB Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified ************************************************************ * Program running with 40 parallel MPI-processes * * working on a common directory * ************************************************************ -------------------- CPCM SOLVATION MODEL -------------------- CPCM parameters: Epsilon ... 80.1510 Refrac ... 1.3328 Rsolv ... 1.3000 Surface type ... GAUSSIAN VDW Discretization scheme ... Constant charge density Threshold for H atoms ... 5.0000 (charges/Ang^2) Threshold for non-H atoms ... 5.0000 (charges/Ang^2) Epsilon function type ... CPCM Solvent: ... WATER Radii: Scheme ... Element-dependent radii Radius for N used is 3.5149 Bohr (= 1.8600 Ang.) Radius for C used is 3.8550 Bohr (= 2.0400 Ang.) Radius for O used is 3.4469 Bohr (= 1.8240 Ang.) Radius for H used is 2.4944 Bohr (= 1.3200 Ang.) Calculating surface ... done! ( 0.0s) Cavity surface points ... 2088 Cavity Volume ... 1479.3923 Cavity Surface-area ... 792.8376 Calculating surface distance matrix ... done! ( 0.0s) Performing Cholesky decomposition & store ... done! ( 0.1s) Overall time for CPCM initialization ... 0.1s ----------------------------------------D-I-I-S-------------------------------------------- Iteration Energy (Eh) Delta-E RMSDP MaxDP DIISErr Damp Time(sec) ------------------------------------------------------------------------------------------- *** Starting incremental Fock matrix formation *** 1 -680.2800359214209038 0.00e+00 2.50e-04 2.09e-03 1.36e-02 0.700 1.6 2 -680.2803133192282985 -2.77e-04 2.36e-04 1.87e-03 1.05e-02 0.700 1.2 ***Turning on AO-DIIS*** 3 -680.2805304942553448 -2.17e-04 1.96e-04 1.49e-03 7.80e-03 0.700 1.0 4 -680.2806901324379396 -1.60e-04 5.02e-04 3.68e-03 5.61e-03 0.000 1.2 *** Initializing SOSCF *** ---------------------------------------S-O-S-C-F-------------------------------------- Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec) -------------------------------------------------------------------------------------- 5 -680.2810873387736592 -3.97e-04 3.51e-05 3.21e-04 2.90e-04 1.1 *** Restarting incremental Fock matrix formation *** 6 -680.2810882048881922 -8.66e-07 3.56e-05 2.68e-04 5.34e-05 1.6 7 -680.2810883246227149 -1.20e-07 2.17e-05 1.52e-04 2.09e-05 1.1 8 -680.2810883051927249 1.94e-08 1.49e-05 1.05e-04 2.97e-05 1.4 9 -680.2810883521817686 -4.70e-08 2.20e-06 1.82e-05 2.45e-06 1.4 *** Gradient check signals convergence *** ***************************************************** * SUCCESS * * SCF CONVERGED AFTER 9 CYCLES * ***************************************************** Recomputing exchange energy using gridx3 ... done ( 1.886 sec) Old exchange energy : -17.611819913 Eh New exchange energy : -17.611802159 Eh Exchange energy change after final integration : 0.000017753 Eh Total energy after final integration : -680.281070607 Eh **** ENERGY FILE WAS UPDATED (caffeine_opt_cpcm_wat.en.tmp) **** ---------------- TOTAL SCF ENERGY ---------------- Total Energy : -680.28107060703030 Eh -18511.38903 eV Components: Nuclear Repulsion : 929.07839233830350 Eh 25281.50834 eV Electronic Energy : -1609.33633084846178 Eh -43792.26792 eV One Electron Energy: -2768.89746960858247 Eh -75345.53064 eV Two Electron Energy: 1159.56113876012068 Eh 31553.26272 eV CPCM Dielectric : -0.02314985018013 Eh -0.62994 eV Virial components: Potential Energy : -1357.58792539805791 Eh -36941.84554 eV Kinetic Energy : 677.30685479102760 Eh 18430.45651 eV Virial Ratio : 2.00439123832125 DFT components: N(Alpha) : 51.000038204501 electrons N(Beta) : 51.000038204501 electrons N(Total) : 102.000076409003 electrons E(X) : -70.073173724767 Eh E(C) : -4.157865120319 Eh E(XC) : -74.231038845086 Eh CPCM Solvation Model Properties: Surface-charge : -0.02523020321783 Corrected charge : -0.00000000000000 Outlying charge corr. : 0.00004116317900 Eh 0.00112 eV Free-energy (cav+disp) : This term is not implemented in the current solvation scheme --------------- SCF CONVERGENCE --------------- Last Energy change ... 4.6989e-08 Tolerance : 1.0000e-08 Last MAX-Density change ... 1.8176e-05 Tolerance : 1.0000e-07 Last RMS-Density change ... 2.2000e-06 Tolerance : 5.0000e-09 Last DIIS Error ... 2.9038e-04 Tolerance : 5.0000e-07 Last Orbital Gradient ... 2.4538e-06 Tolerance : 1.0000e-05 Last Orbital Rotation ... 1.1593e-05 Tolerance : 1.0000e-05 Total SCF time: 0 days 0 hours 0 min 15 sec Finished LeanSCF after 15.9 sec Maximum memory used throughout the entire LEANSCF-calculation: 53.6 MB ------------------------- -------------------- FINAL SINGLE POINT ENERGY -680.281070607030 ------------------------- -------------------- Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified ************************************************************ * Program running with 40 parallel MPI-processes * * working on a common directory * ************************************************************ ------------------------------------------------------------------------------ ORCA SCF GRADIENT CALCULATION ------------------------------------------------------------------------------ Nuc. rep. gradient (SHARK) ... done ( 0.0 sec) HCore & Overlap gradient (SHARK) ... done ( 0.1 sec) Split-RIJ-J gradient (SHARK) ... done ( 0.4 sec) done ( 5.8 sec) XC gradient ... done ( 0.8 sec) CPCM gradient ... done ( 0.8 sec) ------------------ CARTESIAN GRADIENT ------------------ 1 N : -0.001389167 -0.001160271 0.000190006 2 C : -0.000469142 -0.000471499 0.000305975 3 N : -0.000034829 0.001696071 0.000089471 4 C : 0.000360204 -0.000522366 0.000126224 5 C : 0.001408752 0.001051474 -0.000493780 6 C : 0.000534324 -0.000673240 0.000101768 7 N : -0.001203781 -0.000175593 -0.000068933 8 C : 0.000165527 -0.000423835 0.000478470 9 N : -0.000602850 -0.000917579 -0.000257573 10 C : -0.000324624 -0.000985009 -0.000036919 11 O : 0.001290881 -0.000259247 -0.000413817 12 O : 0.000048167 0.000895712 0.000055172 13 C : -0.000461485 0.000970619 0.000006066 14 C : 0.000729402 0.000840115 -0.000377454 15 H : -0.000263267 0.000493652 -0.000013757 16 H : 0.000103940 0.000071472 0.000038791 17 H : -0.000035071 0.000020779 -0.000206549 18 H : 0.000033348 0.000273619 0.000155883 19 H : 0.000371244 -0.000146105 -0.000056316 20 H : -0.000140845 -0.000241524 0.000241498 21 H : -0.000048144 -0.000321112 -0.000098600 22 H : 0.000035003 -0.000348380 0.000125833 23 H : 0.000035597 0.000243836 -0.000012731 24 H : -0.000143185 0.000088413 0.000121273 Difference to translation invariance: : 0.0000000000 0.0000000000 -0.0000000000 Difference to rotation invariance: : -0.0003232962 -0.0002967486 0.0003987353 Norm of the Cartesian gradient ... 0.0046780820 RMS gradient ... 0.0005513173 MAX gradient ... 0.0016960713 ------- TIMINGS ------- Total SCF gradient time .... 7.929 sec Densities .... 0.004 sec ( 0.1%) One electron gradient .... 0.100 sec ( 1.3%) RI-J Coulomb gradient .... 0.414 sec ( 5.2%) COSX gradient .... 5.778 sec ( 72.9%) XC gradient .... 0.786 sec ( 9.9%) CPCM gradient .... 0.839 sec ( 10.6%) A-Matrix (El+Nuc) .... 0.006 sec ( 0.1%) Potential .... 0.834 sec ( 10.5%) Maximum memory used throughout the entire SCFGRAD-calculation: 64.3 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 .... 24 Number of internal coordinates .... 119 Current Energy .... -680.281070607 Eh Current gradient norm .... 0.004678082 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 .... 0.998125497 Lowest eigenvalues of augmented Hessian: -0.000074882 0.005866298 0.013536939 0.014052981 0.015603778 Length of the computed step .... 0.061315359 The final length of the internal step .... 0.061315359 Converting the step to Cartesian space: Initial RMS(Int)= 0.0056207697 Transforming coordinates: Iter 0: RMS(Cart)= 0.0128467889 RMS(Int)= 0.0056199334 done Storing new coordinates .... done The predicted energy change is .... -0.000037582 Previously predicted energy change .... -0.000226471 Actually observed energy change .... -0.000228523 Ratio of predicted to observed change .... 1.009061373 New trust radius .... 0.700000000 .--------------------. ----------------------|Geometry convergence|------------------------- Item value Tolerance Converged --------------------------------------------------------------------- Energy change -0.0002285228 0.0000050000 NO RMS gradient 0.0003364794 0.0001000000 NO MAX gradient 0.0013223921 0.0003000000 NO RMS step 0.0056207697 0.0020000000 NO MAX step 0.0208640344 0.0040000000 NO ------------------------------------------------------------------------- ........................................................ Max(Bonds) 0.0014 Max(Angles) 0.17 Max(Dihed) 1.20 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) 1.3994 0.000182 0.0002 1.3996 2. B(N 2,C 1) 1.3791 -0.000015 0.0004 1.3795 3. B(C 3,N 0) 1.4107 -0.000000 0.0003 1.4110 4. B(C 4,C 3) 1.4244 0.000027 0.0002 1.4245 5. B(C 5,C 4) 1.3803 0.000765 -0.0006 1.3797 6. B(C 5,N 2) 1.3714 -0.000114 0.0003 1.3717 7. B(N 6,C 4) 1.3873 0.001322 -0.0014 1.3859 8. B(C 7,N 6) 1.3449 0.000166 0.0003 1.3451 9. B(N 8,C 7) 1.3322 0.000417 -0.0002 1.3319 10. B(N 8,C 5) 1.3552 0.001002 -0.0008 1.3544 11. B(C 9,N 2) 1.4648 0.000603 -0.0007 1.4641 12. B(O 10,C 1) 1.2263 0.001307 -0.0008 1.2255 13. B(O 11,C 3) 1.2294 0.000896 -0.0006 1.2288 14. B(C 12,N 6) 1.4594 0.000376 -0.0004 1.4590 15. B(C 13,N 0) 1.4689 0.001003 -0.0013 1.4676 16. B(H 14,C 7) 1.0795 0.000212 -0.0003 1.0792 17. B(H 15,C 9) 1.0864 0.000030 0.0001 1.0865 18. B(H 16,C 9) 1.0856 0.000084 -0.0001 1.0855 19. B(H 17,C 9) 1.0911 0.000040 -0.0000 1.0910 20. B(H 18,C 12) 1.0877 0.000050 0.0000 1.0877 21. B(H 19,C 12) 1.0893 0.000090 -0.0001 1.0892 22. B(H 20,C 12) 1.0876 0.000100 -0.0001 1.0875 23. B(H 21,C 13) 1.0855 0.000095 -0.0000 1.0854 24. B(H 22,C 13) 1.0912 0.000019 0.0000 1.0913 25. B(H 23,C 13) 1.0846 0.000076 -0.0000 1.0846 26. A(C 3,N 0,C 13) 117.32 -0.000718 0.12 117.45 27. A(C 1,N 0,C 13) 116.18 0.000113 -0.05 116.14 28. A(C 1,N 0,C 3) 126.47 0.000608 -0.14 126.33 29. A(N 0,C 1,N 2) 117.30 -0.000661 0.17 117.47 30. A(N 0,C 1,O 10) 121.17 -0.000017 -0.01 121.15 31. A(N 2,C 1,O 10) 121.53 0.000676 -0.12 121.42 32. A(C 1,N 2,C 9) 118.98 0.000002 0.01 119.00 33. A(C 1,N 2,C 5) 119.71 0.000535 -0.12 119.59 34. A(C 5,N 2,C 9) 121.23 -0.000535 0.10 121.33 35. A(N 0,C 3,C 4) 111.87 -0.000167 0.06 111.93 36. A(N 0,C 3,O 11) 121.44 0.000007 -0.01 121.42 37. A(C 4,C 3,O 11) 126.70 0.000160 -0.04 126.65 38. A(C 3,C 4,N 6) 132.12 0.000575 -0.09 132.04 39. A(C 3,C 4,C 5) 122.81 -0.000136 0.03 122.83 40. A(C 5,C 4,N 6) 105.07 -0.000439 0.06 105.13 41. A(N 2,C 5,C 4) 121.72 -0.000183 0.03 121.75 42. A(C 4,C 5,N 8) 111.54 0.000204 -0.05 111.49 43. A(N 2,C 5,N 8) 126.74 -0.000020 0.03 126.77 44. A(C 7,N 6,C 12) 126.31 -0.000328 0.05 126.36 45. A(C 4,N 6,C 12) 127.74 0.000186 -0.05 127.69 46. A(C 4,N 6,C 7) 105.95 0.000141 0.00 105.95 47. A(N 8,C 7,H 14) 125.02 0.000386 -0.06 124.96 48. A(N 6,C 7,H 14) 121.40 -0.000669 0.13 121.53 49. A(N 6,C 7,N 8) 113.58 0.000283 -0.07 113.51 50. A(C 5,N 8,C 7) 103.87 -0.000189 0.05 103.93 51. A(H 15,C 9,H 17) 109.26 0.000157 -0.03 109.23 52. A(N 2,C 9,H 17) 110.52 -0.000434 0.09 110.60 53. A(H 15,C 9,H 16) 110.04 0.000036 -0.01 110.03 54. A(N 2,C 9,H 16) 108.20 0.000054 -0.00 108.20 55. A(H 16,C 9,H 17) 109.63 0.000249 -0.07 109.56 56. A(N 2,C 9,H 15) 109.18 -0.000065 0.02 109.20 57. A(H 19,C 12,H 20) 109.63 0.000197 -0.04 109.59 58. A(H 18,C 12,H 20) 109.83 0.000337 -0.07 109.75 59. A(N 6,C 12,H 20) 107.94 -0.000383 0.09 108.04 60. A(H 18,C 12,H 19) 109.51 0.000305 -0.08 109.43 61. A(N 6,C 12,H 19) 110.15 -0.000084 0.01 110.16 62. A(N 6,C 12,H 18) 109.77 -0.000380 0.08 109.85 63. A(H 21,C 13,H 23) 110.68 0.000318 -0.08 110.60 64. A(N 0,C 13,H 23) 108.09 -0.000140 0.04 108.13 65. A(H 21,C 13,H 22) 109.11 -0.000013 0.00 109.11 66. A(N 0,C 13,H 22) 110.79 0.000266 -0.06 110.73 67. A(H 22,C 13,H 23) 109.20 -0.000142 0.04 109.24 68. A(N 0,C 13,H 21) 108.96 -0.000283 0.06 109.02 69. D(N 2,C 1,N 0,C 13) -177.46 0.000198 -0.54 -178.00 70. D(O 10,C 1,N 0,C 3) -176.15 -0.000149 -0.16 -176.31 71. D(O 10,C 1,N 0,C 13) 2.02 -0.000043 -0.46 1.56 72. D(N 2,C 1,N 0,C 3) 4.37 0.000092 -0.24 4.13 73. D(C 5,N 2,C 1,O 10) 177.44 0.000236 -0.18 177.26 74. D(C 5,N 2,C 1,N 0) -3.08 -0.000009 -0.10 -3.19 75. D(C 9,N 2,C 1,N 0) 179.99 -0.000019 -0.34 179.65 76. D(C 9,N 2,C 1,O 10) 0.51 0.000227 -0.41 0.10 77. D(O 11,C 3,N 0,C 13) -1.41 -0.000126 0.18 -1.23 78. D(O 11,C 3,N 0,C 1) 176.74 -0.000005 -0.14 176.60 79. D(C 4,C 3,N 0,C 1) -3.36 -0.000124 0.47 -2.89 80. D(C 4,C 3,N 0,C 13) 178.49 -0.000245 0.79 179.28 81. D(N 6,C 4,C 3,N 0) -179.48 0.000069 -0.39 -179.87 82. D(C 5,C 4,C 3,O 11) -178.80 -0.000080 0.28 -178.53 83. D(C 5,C 4,C 3,N 0) 1.30 0.000048 -0.38 0.92 84. D(N 6,C 4,C 3,O 11) 0.41 -0.000059 0.27 0.68 85. D(N 8,C 5,C 4,N 6) 0.00 0.000038 0.01 0.01 86. D(N 8,C 5,C 4,C 3) 179.40 0.000061 0.00 179.41 87. D(N 2,C 5,C 4,C 3) -0.46 0.000003 0.08 -0.38 88. D(N 8,C 5,N 2,C 9) -1.63 -0.000050 0.47 -1.16 89. D(N 2,C 5,C 4,N 6) -179.86 -0.000019 0.09 -179.77 90. D(N 8,C 5,N 2,C 1) -178.49 -0.000078 0.26 -178.23 91. D(C 4,C 5,N 2,C 9) 178.21 0.000017 0.38 178.59 92. D(C 4,C 5,N 2,C 1) 1.35 -0.000011 0.17 1.52 93. D(C 12,N 6,C 4,C 5) 179.08 -0.000024 0.07 179.15 94. D(C 12,N 6,C 4,C 3) -0.24 -0.000043 0.08 -0.16 95. D(C 7,N 6,C 4,C 5) 0.01 0.000016 -0.08 -0.07 96. D(C 7,N 6,C 4,C 3) -179.31 -0.000003 -0.08 -179.38 97. D(H 14,C 7,N 6,C 4) -179.72 0.000032 -0.04 -179.76 98. D(N 8,C 7,N 6,C 12) -179.11 -0.000034 -0.02 -179.13 99. D(N 8,C 7,N 6,C 4) -0.02 -0.000067 0.13 0.11 100. D(H 14,C 7,N 6,C 12) 1.20 0.000065 -0.19 1.00 101. D(C 5,N 8,C 7,H 14) 179.71 -0.000018 0.04 179.75 102. D(C 5,N 8,C 7,N 6) 0.03 0.000089 -0.12 -0.10 103. D(C 7,N 8,C 5,C 4) -0.02 -0.000076 0.07 0.06 104. D(C 7,N 8,C 5,N 2) 179.84 -0.000015 -0.01 179.83 105. D(H 17,C 9,N 2,C 1) 78.50 0.000045 -0.42 78.07 106. D(H 16,C 9,N 2,C 5) 21.66 0.000081 -0.65 21.01 107. D(H 16,C 9,N 2,C 1) -161.46 0.000125 -0.46 -161.91 108. D(H 15,C 9,N 2,C 5) 141.41 0.000118 -0.65 140.76 109. D(H 15,C 9,N 2,C 1) -41.71 0.000162 -0.46 -42.16 110. D(H 20,C 12,N 6,C 4) 172.82 -0.000207 1.00 173.81 111. D(H 19,C 12,N 6,C 7) 111.37 -0.000291 1.20 112.56 112. D(H 19,C 12,N 6,C 4) -67.52 -0.000249 1.02 -66.51 113. D(H 18,C 12,N 6,C 7) -127.98 -0.000209 1.15 -126.83 114. D(H 18,C 12,N 6,C 4) 53.13 -0.000166 0.97 54.11 115. D(H 23,C 13,N 0,C 1) 157.62 -0.000072 0.71 158.33 116. D(H 22,C 13,N 0,C 3) 95.57 -0.000057 0.45 96.02 117. D(H 22,C 13,N 0,C 1) -82.77 -0.000176 0.75 -82.02 118. D(H 21,C 13,N 0,C 3) -144.38 -0.000089 0.45 -143.93 119. D(H 21,C 13,N 0,C 1) 37.28 -0.000209 0.75 38.03 ---------------------------------------------------------------------------- Geometry step timings: Preparation and reading OPT file: 0.000 s ( 0.682 %) Internal coordinates : 0.000 s ( 0.818 %) B/P matrices and projection : 0.002 s (38.946 %) Hessian update/contruction : 0.000 s (11.293 %) Making the step : 0.001 s (29.698 %) Converting the step to Cartesian: 0.000 s ( 3.408 %) Storing new data : 0.000 s ( 0.977 %) Checking convergence : 0.000 s ( 0.909 %) Final printing : 0.001 s (13.202 %) Total time : 0.004 s Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Time for energy+gradient : 28.562 s Time for complete geometry iter : 29.285 s ************************************************************* * GEOMETRY OPTIMIZATION CYCLE 7 * ************************************************************* --------------------------------- CARTESIAN COORDINATES (ANGSTROEM) --------------------------------- N 1.540767 0.644385 -0.094691 C 1.690945 -0.745794 -0.154996 N 0.543758 -1.511297 -0.124328 C 0.329699 1.347805 0.076850 C -0.792392 0.471372 0.122802 C -0.674752 -0.900083 0.028623 N -2.149673 0.708610 0.271740 C -2.740013 -0.499949 0.256015 N -1.882035 -1.508440 0.111514 C 0.661079 -2.969059 -0.192858 O 2.799958 -1.260380 -0.240051 O 0.308858 2.572232 0.178869 C -2.817911 1.995562 0.432635 C 2.776092 1.432740 -0.174845 H -3.809665 -0.606879 0.351361 H 1.408784 -3.232840 -0.935654 H -0.304978 -3.373911 -0.477791 H 0.956812 -3.376401 0.775128 H -2.536522 2.661976 -0.379633 H -2.539658 2.446563 1.384233 H -3.891377 1.822625 0.411135 H 3.450238 0.962973 -0.884036 H 3.263805 1.486684 0.799867 H 2.516780 2.434206 -0.500590 ---------------------------- CARTESIAN COORDINATES (A.U.) ---------------------------- NO LB ZA FRAG MASS X Y Z 0 N 7.0000 0 14.007 2.911628 1.217710 -0.178940 1 C 6.0000 0 12.011 3.195423 -1.409346 -0.292900 2 N 7.0000 0 14.007 1.027554 -2.855938 -0.234946 3 C 6.0000 0 12.011 0.623041 2.546983 0.145225 4 C 6.0000 0 12.011 -1.497403 0.890763 0.232062 5 C 6.0000 0 12.011 -1.275097 -1.700910 0.054090 6 N 7.0000 0 14.007 -4.062293 1.339079 0.513515 7 C 6.0000 0 12.011 -5.177875 -0.944766 0.483799 8 N 7.0000 0 14.007 -3.556530 -2.850538 0.210731 9 C 6.0000 0 12.011 1.249259 -5.610708 -0.364450 10 O 8.0000 0 15.999 5.291154 -2.381773 -0.453630 11 O 8.0000 0 15.999 0.583658 4.860815 0.338013 12 C 6.0000 0 12.011 -5.325080 3.771065 0.817562 13 C 6.0000 0 12.011 5.246054 2.707485 -0.330409 14 H 1.0000 0 1.008 -7.199223 -1.146835 0.663976 15 H 1.0000 0 1.008 2.662216 -6.109183 -1.768130 16 H 1.0000 0 1.008 -0.576326 -6.375768 -0.902894 17 H 1.0000 0 1.008 1.808112 -6.380474 1.464780 18 H 1.0000 0 1.008 -4.793332 5.030406 -0.717403 19 H 1.0000 0 1.008 -4.799258 4.623333 2.615822 20 H 1.0000 0 1.008 -7.353636 3.444262 0.776933 21 H 1.0000 0 1.008 6.520005 1.819756 -1.670585 22 H 1.0000 0 1.008 6.167697 2.809426 1.511529 23 H 1.0000 0 1.008 4.756024 4.599983 -0.945979 -------------------------------- INTERNAL COORDINATES (ANGSTROEM) -------------------------------- N 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 1.399566430204 0.00000000 0.00000000 N 2 1 0 1.379483039110 117.45204819 0.00000000 C 1 2 3 1.410997346862 126.33610038 4.13235745 C 4 1 2 1.424547626877 111.91817911 357.10867286 C 3 2 1 1.371767135563 119.59871889 356.80656386 N 5 4 1 1.385884577699 132.03422242 180.14177664 C 7 5 4 1.345125914890 105.94755811 180.61062027 N 8 7 5 1.331939140958 113.50639353 0.10887694 C 3 2 1 1.464079733919 119.00237648 179.67048162 O 2 1 3 1.225537843688 121.14198847 179.56269571 O 4 1 2 1.228846338178 121.42514238 176.59704231 C 7 5 4 1.458998012142 127.69124633 359.83411658 C 1 2 3 1.467636128864 116.16037461 181.98714471 H 8 7 5 1.079202976213 121.53233332 180.24708801 H 10 3 2 1.086457165905 109.20157575 317.83977483 H 10 3 2 1.085522704984 108.19904552 198.08914962 H 10 3 2 1.091047118969 110.60546813 78.07639129 H 13 7 5 1.087689037116 109.85231452 54.10580637 H 13 7 5 1.089204103652 110.15599630 293.49031393 H 13 7 5 1.087519113411 108.03784785 173.81096842 H 14 1 2 1.085405044706 109.02538973 38.02539300 H 14 1 2 1.091254732851 110.72948720 277.97190502 H 14 1 2 1.084568236703 108.12902140 158.32853500 --------------------------- INTERNAL COORDINATES (A.U.) --------------------------- N 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 2.644797259315 0.00000000 0.00000000 N 2 1 0 2.606845150307 117.45204819 0.00000000 C 1 2 3 2.666398561258 126.33610038 4.13235745 C 4 1 2 2.692004879525 111.91817911 357.10867286 C 3 2 1 2.592264205728 119.59871889 356.80656386 N 5 4 1 2.618942305077 132.03422242 180.14177664 C 7 5 4 2.541919594782 105.94755811 180.61062027 N 8 7 5 2.517000203461 113.50639353 0.10887694 C 3 2 1 2.766709735330 119.00237648 179.67048162 O 2 1 3 2.315930891326 121.14198847 179.56269571 O 4 1 2 2.322183039828 121.42514238 176.59704231 C 7 5 4 2.757106672885 127.69124633 359.83411658 C 1 2 3 2.773430347801 116.16037461 181.98714471 H 8 7 5 2.039398067955 121.53233332 180.24708801 H 10 3 2 2.053106499797 109.20157575 317.83977483 H 10 3 2 2.051340624573 108.19904552 198.08914962 H 10 3 2 2.061780254055 110.60546813 78.07639129 H 13 7 5 2.055434399018 109.85231452 54.10580637 H 13 7 5 2.058297459845 110.15599630 293.49031393 H 13 7 5 2.055113289752 108.03784785 173.81096842 H 14 1 2 2.051118278871 109.02538973 38.02539300 H 14 1 2 2.062172587435 110.72948720 277.97190502 H 14 1 2 2.049536940919 108.12902140 158.32853500 Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified ************************************************************ * Program running with 40 parallel MPI-processes * * working on a common directory * ************************************************************ ------------------------------------------------------------------------------ ___ / \ - 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 ... 24 Number of basis functions ... 494 Number of shells ... 194 Maximum angular momentum ... 3 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 ... 796 # of shells in Aux-J ... 260 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 = 194 => 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 ... 18915 Shell pairs after pre-screening ... 15705 Total number of primitive shell pairs ... 58308 Primitive shell pairs kept ... 34019 la=0 lb=0: 3953 shell pairs la=1 lb=0: 4384 shell pairs la=1 lb=1: 1229 shell pairs la=2 lb=0: 2319 shell pairs la=2 lb=1: 1291 shell pairs la=2 lb=2: 363 shell pairs la=3 lb=0: 1104 shell pairs la=3 lb=1: 629 shell pairs la=3 lb=2: 343 shell pairs la=3 lb=3: 90 shell pairs Checking whether 4 symmetric matrices of dimension 494 fit in memory :Max Core in MB = 4096.00 MB in use = 24.80 MB left = 4071.20 MB needed = 3.73 Data fit in memory = YES Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.0 sec) Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 929.270248848042 Eh Diagonalization of the overlap matrix: Smallest eigenvalue ... 3.722e-05 Time for diagonalization ... 0.038 sec Threshold for overlap eigenvalues ... 1.000e-07 Number of eigenvalues below threshold ... 0 Time for construction of square roots ... 0.022 sec Total time needed ... 0.064 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 ... 116085 Total number of batches ... 1824 Average number of points per batch ... 63 Average number of grid points per atom ... 4837 -------------------- COSX GRID GENERATION -------------------- GRIDX 1 ------- General Integration Accuracy IntAcc ... 3.816 Radial Grid Type RadialGrid ... OptM3 with GC (2021) Angular Grid (max. ang.) AngularGrid ... 1 (Lebedev-50) 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 ... on Rotationally invariant grid construction ... off Angular grids for H and He will be reduced by one unit Total number of grid points ... 14813 Total number of batches ... 130 Average number of points per batch ... 113 Average number of grid points per atom ... 617 UseSFitting ... on GRIDX 2 ------- General Integration Accuracy IntAcc ... 4.020 Radial Grid Type RadialGrid ... OptM3 with GC (2021) Angular Grid (max. ang.) AngularGrid ... 2 (Lebedev-110) 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 ... on Rotationally invariant grid construction ... off Angular grids for H and He will be reduced by one unit Total number of grid points ... 32408 Total number of batches ... 266 Average number of points per batch ... 121 Average number of grid points per atom ... 1350 UseSFitting ... on GRIDX 3 ------- General Integration Accuracy IntAcc ... 4.338 Radial Grid Type RadialGrid ... OptM3 with GC (2021) Angular Grid (max. ang.) AngularGrid ... 3 (Lebedev-194) 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 ... on Rotationally invariant grid construction ... off Angular grids for H and He will be reduced by one unit Total number of grid points ... 71226 Total number of batches ... 570 Average number of points per batch ... 124 Average number of grid points per atom ... 2968 UseSFitting ... on Grids setup in 1.5 sec Initializing property integral containers ... done ( 0.0 sec) SHARK setup successfully completed in 1.8 seconds Maximum memory used throughout the entire STARTUP-calculation: 44.9 MB Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified ************************************************************ * Program running with 40 parallel MPI-processes * * working on a common directory * ************************************************************ Occupation numbers will be reassigned to an Aufbau configuration **** ENERGY FILE WAS UPDATED (caffeine_opt_cpcm_wat.en.tmp) **** Finished Guess after 0.9 sec Maximum memory used throughout the entire GUESS-calculation: 33.9 MB Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified ************************************************************ * Program running with 40 parallel MPI-processes * * working on a common directory * ************************************************************ -------------------- CPCM SOLVATION MODEL -------------------- CPCM parameters: Epsilon ... 80.1510 Refrac ... 1.3328 Rsolv ... 1.3000 Surface type ... GAUSSIAN VDW Discretization scheme ... Constant charge density Threshold for H atoms ... 5.0000 (charges/Ang^2) Threshold for non-H atoms ... 5.0000 (charges/Ang^2) Epsilon function type ... CPCM Solvent: ... WATER Radii: Scheme ... Element-dependent radii Radius for N used is 3.5149 Bohr (= 1.8600 Ang.) Radius for C used is 3.8550 Bohr (= 2.0400 Ang.) Radius for O used is 3.4469 Bohr (= 1.8240 Ang.) Radius for H used is 2.4944 Bohr (= 1.3200 Ang.) Calculating surface ... done! ( 0.0s) Cavity surface points ... 2082 Cavity Volume ... 1479.0706 Cavity Surface-area ... 792.6906 Calculating surface distance matrix ... done! ( 0.0s) Performing Cholesky decomposition & store ... done! ( 0.1s) Overall time for CPCM initialization ... 0.1s ----------------------------------------D-I-I-S-------------------------------------------- Iteration Energy (Eh) Delta-E RMSDP MaxDP DIISErr Damp Time(sec) ------------------------------------------------------------------------------------------- *** Starting incremental Fock matrix formation *** 1 -680.2809050396085695 0.00e+00 1.57e-04 1.29e-03 6.43e-03 0.700 1.9 2 -680.2809673630520138 -6.23e-05 1.44e-04 1.19e-03 5.01e-03 0.700 1.1 ***Turning on AO-DIIS*** 3 -680.2810161389616042 -4.88e-05 1.16e-04 9.55e-04 3.73e-03 0.700 1.3 *** Initializing SOSCF *** ---------------------------------------S-O-S-C-F-------------------------------------- Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec) -------------------------------------------------------------------------------------- 4 -680.2810520202947373 -3.59e-05 2.90e-04 2.36e-03 2.68e-03 1.1 *** Restarting incremental Fock matrix formation *** 5 -680.2811414326229169 -8.94e-05 2.67e-05 2.56e-04 3.33e-05 1.6 6 -680.2811415877952186 -1.55e-07 9.00e-06 6.91e-05 8.24e-06 1.1 7 -680.2811415829094130 4.89e-09 4.09e-06 2.20e-05 1.72e-05 1.2 **** Energy Check signals convergence **** ***************************************************** * SUCCESS * * SCF CONVERGED AFTER 7 CYCLES * ***************************************************** Recomputing exchange energy using gridx3 ... done ( 1.900 sec) Old exchange energy : -17.612483423 Eh New exchange energy : -17.612473579 Eh Exchange energy change after final integration : 0.000009843 Eh Total energy after final integration : -680.281131756 Eh **** ENERGY FILE WAS UPDATED (caffeine_opt_cpcm_wat.en.tmp) **** ---------------- TOTAL SCF ENERGY ---------------- Total Energy : -680.28113175618546 Eh -18511.39070 eV Components: Nuclear Repulsion : 929.27024884804177 Eh 25286.72902 eV Electronic Energy : -1609.52828372418321 Eh -43797.49122 eV One Electron Energy: -2769.27955757503059 Eh -75355.92778 eV Two Electron Energy: 1159.75127385084738 Eh 31558.43656 eV CPCM Dielectric : -0.02310672327939 Eh -0.62877 eV Virial components: Potential Energy : -1357.60003080877959 Eh -36942.17494 eV Kinetic Energy : 677.31889905259425 Eh 18430.78425 eV Virial Ratio : 2.00437346825511 DFT components: N(Alpha) : 51.000032188674 electrons N(Beta) : 51.000032188674 electrons N(Total) : 102.000064377348 electrons E(X) : -70.075391106204 Eh E(C) : -4.158024190240 Eh E(XC) : -74.233415296444 Eh CPCM Solvation Model Properties: Surface-charge : -0.02524257830316 Corrected charge : -0.00000000000000 Outlying charge corr. : 0.00004120793589 Eh 0.00112 eV Free-energy (cav+disp) : This term is not implemented in the current solvation scheme --------------- SCF CONVERGENCE --------------- Last Energy change ... -4.8858e-09 Tolerance : 1.0000e-08 Last MAX-Density change ... 2.2001e-05 Tolerance : 1.0000e-07 Last RMS-Density change ... 4.0928e-06 Tolerance : 5.0000e-09 Last DIIS Error ... 2.6815e-03 Tolerance : 5.0000e-07 Last Orbital Gradient ... 1.7159e-05 Tolerance : 1.0000e-05 Last Orbital Rotation ... 2.8353e-05 Tolerance : 1.0000e-05 Total SCF time: 0 days 0 hours 0 min 13 sec Finished LeanSCF after 13.4 sec Maximum memory used throughout the entire LEANSCF-calculation: 53.7 MB ------------------------- -------------------- FINAL SINGLE POINT ENERGY -680.281131756185 ------------------------- -------------------- Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified ************************************************************ * Program running with 40 parallel MPI-processes * * working on a common directory * ************************************************************ ------------------------------------------------------------------------------ ORCA SCF GRADIENT CALCULATION ------------------------------------------------------------------------------ Nuc. rep. gradient (SHARK) ... done ( 0.0 sec) HCore & Overlap gradient (SHARK) ... done ( 0.4 sec) Split-RIJ-J gradient (SHARK) ... done ( 0.4 sec) done ( 5.6 sec) XC gradient ... done ( 0.8 sec) CPCM gradient ... done ( 0.8 sec) ------------------ CARTESIAN GRADIENT ------------------ 1 N : -0.000159883 -0.000267321 0.000336591 2 C : 0.000000038 -0.000229219 0.000205626 3 N : 0.000196037 0.000452944 0.000100098 4 C : -0.000067647 -0.000033525 -0.001262884 5 C : 0.000237719 0.000525173 0.000006756 6 C : 0.000171236 -0.000182723 0.000119280 7 N : -0.000133063 -0.000197978 0.000110957 8 C : -0.000087607 -0.000462850 0.000134121 9 N : -0.000152479 -0.000220948 -0.000003154 10 C : -0.000304830 -0.000681582 -0.000084138 11 O : 0.000136198 0.000052760 -0.000257769 12 O : 0.000096705 0.000096533 0.000533849 13 C : -0.000276418 0.000553368 -0.000070950 14 C : 0.000395591 0.000452814 -0.000251716 15 H : -0.000095402 0.000292290 -0.000028102 16 H : 0.000093704 0.000090500 0.000057049 17 H : 0.000024952 -0.000002374 -0.000134475 18 H : -0.000020280 0.000158612 0.000099931 19 H : 0.000265395 -0.000097956 0.000043004 20 H : -0.000154707 -0.000141093 0.000179640 21 H : -0.000026183 -0.000109974 -0.000070427 22 H : -0.000031873 -0.000277026 0.000156610 23 H : -0.000036988 0.000174255 0.000024657 24 H : -0.000070212 0.000055319 0.000055446 Difference to translation invariance: : 0.0000000000 -0.0000000000 -0.0000000000 Difference to rotation invariance: : -0.0003609555 -0.0002690166 0.0004221735 Norm of the Cartesian gradient ... 0.0022824544 RMS gradient ... 0.0002689898 MAX gradient ... 0.0012628839 ------- TIMINGS ------- Total SCF gradient time .... 8.163 sec Densities .... 0.006 sec ( 0.1%) One electron gradient .... 0.365 sec ( 4.5%) RI-J Coulomb gradient .... 0.441 sec ( 5.4%) COSX gradient .... 5.650 sec ( 69.2%) XC gradient .... 0.843 sec ( 10.3%) CPCM gradient .... 0.831 sec ( 10.2%) A-Matrix (El+Nuc) .... 0.028 sec ( 0.3%) Potential .... 0.803 sec ( 9.8%) Maximum memory used throughout the entire SCFGRAD-calculation: 64.5 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 .... 24 Number of internal coordinates .... 119 Current Energy .... -680.281131756 Eh Current gradient norm .... 0.002282454 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 .... 0.985826291 Lowest eigenvalues of augmented Hessian: -0.000133889 0.003492772 0.009010058 0.013827002 0.014700684 Length of the computed step .... 0.170181357 The final length of the internal step .... 0.170181357 Converting the step to Cartesian space: Initial RMS(Int)= 0.0156004994 Transforming coordinates: Iter 0: RMS(Cart)= 0.0324822094 RMS(Int)= 0.0156030045 Iter 5: RMS(Cart)= 0.0000000072 RMS(Int)= 0.0000000054 done Storing new coordinates .... done The predicted energy change is .... -0.000068883 Previously predicted energy change .... -0.000037582 Actually observed energy change .... -0.000061149 Ratio of predicted to observed change .... 1.627105760 New trust radius .... 0.466666667 .--------------------. ----------------------|Geometry convergence|------------------------- Item value Tolerance Converged --------------------------------------------------------------------- Energy change -0.0000611492 0.0000050000 NO RMS gradient 0.0001526714 0.0001000000 NO MAX gradient 0.0004330614 0.0003000000 NO RMS step 0.0156004994 0.0020000000 NO MAX step 0.0576389066 0.0040000000 NO ------------------------------------------------------------------------- ........................................................ Max(Bonds) 0.0026 Max(Angles) 0.31 Max(Dihed) 3.30 Max(Improp) 0.00 --------------------------------------------------------------------- The optimization has not yet converged - more geometry cycles are needed --------------------------------------------------------------------------- Redundant Internal Coordinates (Angstroem and degrees) Definition Value dE/dq Step New-Value ---------------------------------------------------------------------------- 1. B(C 1,N 0) 1.3996 0.000213 -0.0001 1.3995 2. B(N 2,C 1) 1.3795 0.000144 0.0003 1.3798 3. B(C 3,N 0) 1.4110 0.000085 0.0003 1.4113 4. B(C 4,C 3) 1.4245 0.000092 0.0002 1.4248 5. B(C 5,C 4) 1.3797 0.000329 -0.0011 1.3786 6. B(C 5,N 2) 1.3718 0.000087 0.0004 1.3722 7. B(N 6,C 4) 1.3859 0.000349 -0.0026 1.3833 8. B(C 7,N 6) 1.3451 0.000173 0.0003 1.3455 9. B(N 8,C 7) 1.3319 0.000105 -0.0004 1.3316 10. B(N 8,C 5) 1.3544 0.000362 -0.0016 1.3529 11. B(C 9,N 2) 1.4641 0.000421 -0.0018 1.4623 12. B(O 10,C 1) 1.2255 0.000119 -0.0011 1.2244 13. B(O 11,C 3) 1.2288 0.000138 -0.0009 1.2279 14. B(C 12,N 6) 1.4590 0.000283 -0.0011 1.4579 15. B(C 13,N 0) 1.4676 0.000433 -0.0026 1.4650 16. B(H 14,C 7) 1.0792 0.000063 -0.0005 1.0787 17. B(H 15,C 9) 1.0865 0.000006 0.0002 1.0866 18. B(H 16,C 9) 1.0855 0.000019 -0.0001 1.0854 19. B(H 17,C 9) 1.0910 0.000017 -0.0001 1.0910 20. B(H 18,C 12) 1.0877 -0.000026 0.0002 1.0879 21. B(H 19,C 12) 1.0892 0.000066 -0.0003 1.0889 22. B(H 20,C 12) 1.0875 0.000042 -0.0002 1.0873 23. B(H 21,C 13) 1.0854 -0.000000 -0.0000 1.0854 24. B(H 22,C 13) 1.0913 0.000015 0.0000 1.0913 25. B(H 23,C 13) 1.0846 0.000048 -0.0002 1.0844 26. A(C 3,N 0,C 13) 117.47 -0.000196 0.31 117.78 27. A(C 1,N 0,C 13) 116.16 0.000153 -0.07 116.09 28. A(C 1,N 0,C 3) 126.34 0.000045 -0.26 126.08 29. A(N 0,C 1,N 2) 117.45 -0.000091 0.23 117.68 30. A(N 0,C 1,O 10) 121.14 -0.000070 -0.05 121.10 31. A(N 2,C 1,O 10) 121.40 0.000160 -0.24 121.16 32. A(C 1,N 2,C 9) 119.00 0.000178 0.01 119.02 33. A(C 1,N 2,C 5) 119.60 0.000070 -0.18 119.42 34. A(C 5,N 2,C 9) 121.34 -0.000249 0.26 121.60 35. A(N 0,C 3,C 4) 111.92 0.000066 0.04 111.96 36. A(N 0,C 3,O 11) 121.43 -0.000092 0.00 121.43 37. A(C 4,C 3,O 11) 126.65 0.000023 -0.08 126.57 38. A(C 3,C 4,N 6) 132.03 0.000263 -0.19 131.85 39. A(C 3,C 4,C 5) 122.83 -0.000091 0.06 122.89 40. A(C 5,C 4,N 6) 105.13 -0.000171 0.13 105.26 41. A(N 2,C 5,C 4) 121.75 0.000002 0.04 121.79 42. A(C 4,C 5,N 8) 111.49 0.000055 -0.10 111.39 43. A(N 2,C 5,N 8) 126.76 -0.000057 0.05 126.81 44. A(C 7,N 6,C 12) 126.36 -0.000140 0.11 126.46 45. A(C 4,N 6,C 12) 127.69 0.000024 -0.09 127.60 46. A(C 4,N 6,C 7) 105.95 0.000116 -0.01 105.94 47. A(N 8,C 7,H 14) 124.96 0.000298 -0.13 124.83 48. A(N 6,C 7,H 14) 121.53 -0.000316 0.25 121.78 49. A(N 6,C 7,N 8) 113.51 0.000017 -0.12 113.38 50. A(C 5,N 8,C 7) 103.93 -0.000018 0.10 104.03 51. A(H 15,C 9,H 17) 109.23 0.000124 -0.07 109.16 52. A(N 2,C 9,H 17) 110.61 -0.000250 0.19 110.79 53. A(H 15,C 9,H 16) 110.03 0.000035 -0.01 110.02 54. A(N 2,C 9,H 16) 108.20 0.000083 -0.03 108.17 55. A(H 16,C 9,H 17) 109.56 0.000116 -0.15 109.42 56. A(N 2,C 9,H 15) 109.20 -0.000109 0.07 109.27 57. A(H 19,C 12,H 20) 109.59 0.000049 -0.06 109.53 58. A(H 18,C 12,H 20) 109.76 0.000174 -0.15 109.60 59. A(N 6,C 12,H 20) 108.04 -0.000111 0.17 108.21 60. A(H 18,C 12,H 19) 109.43 0.000159 -0.17 109.26 61. A(N 6,C 12,H 19) 110.16 -0.000021 0.01 110.16 62. A(N 6,C 12,H 18) 109.85 -0.000253 0.20 110.05 63. A(H 21,C 13,H 23) 110.60 0.000226 -0.18 110.42 64. A(N 0,C 13,H 23) 108.13 -0.000027 0.06 108.18 65. A(H 21,C 13,H 22) 109.11 0.000040 -0.00 109.11 66. A(N 0,C 13,H 22) 110.73 0.000106 -0.14 110.59 67. A(H 22,C 13,H 23) 109.24 -0.000072 0.09 109.33 68. A(N 0,C 13,H 21) 109.03 -0.000272 0.18 109.20 69. D(N 2,C 1,N 0,C 13) -178.01 0.000025 -0.65 -178.66 70. D(O 10,C 1,N 0,C 3) -176.30 -0.000180 -0.36 -176.66 71. D(O 10,C 1,N 0,C 13) 1.55 -0.000133 -0.82 0.73 72. D(N 2,C 1,N 0,C 3) 4.13 -0.000023 -0.19 3.94 73. D(C 5,N 2,C 1,O 10) 177.25 0.000089 0.27 177.51 74. D(C 5,N 2,C 1,N 0) -3.19 -0.000070 0.10 -3.09 75. D(C 9,N 2,C 1,N 0) 179.67 -0.000053 -0.89 178.78 76. D(C 9,N 2,C 1,O 10) 0.11 0.000106 -0.73 -0.62 77. D(O 11,C 3,N 0,C 13) -1.23 -0.000302 1.56 0.33 78. D(O 11,C 3,N 0,C 1) 176.60 -0.000247 1.08 177.68 79. D(C 4,C 3,N 0,C 1) -2.89 0.000128 0.10 -2.79 80. D(C 4,C 3,N 0,C 13) 179.28 0.000073 0.58 179.86 81. D(N 6,C 4,C 3,N 0) -179.86 -0.000159 0.14 -179.72 82. D(C 5,C 4,C 3,O 11) -178.53 0.000241 -0.97 -179.50 83. D(C 5,C 4,C 3,N 0) 0.92 -0.000159 0.09 1.02 84. D(N 6,C 4,C 3,O 11) 0.69 0.000241 -0.93 -0.24 85. D(N 8,C 5,C 4,N 6) 0.01 0.000082 -0.22 -0.21 86. D(N 8,C 5,C 4,C 3) 179.41 0.000086 -0.19 179.22 87. D(N 2,C 5,C 4,C 3) -0.37 0.000085 -0.10 -0.47 88. D(N 8,C 5,N 2,C 9) -1.15 0.000038 1.10 -0.05 89. D(N 2,C 5,C 4,N 6) -179.77 0.000082 -0.13 -179.90 90. D(N 8,C 5,N 2,C 1) -178.22 0.000042 0.10 -178.12 91. D(C 4,C 5,N 2,C 9) 178.60 0.000039 1.00 179.60 92. D(C 4,C 5,N 2,C 1) 1.53 0.000043 0.01 1.54 93. D(C 12,N 6,C 4,C 5) 179.15 -0.000070 0.43 179.58 94. D(C 12,N 6,C 4,C 3) -0.17 -0.000071 0.39 0.22 95. D(C 7,N 6,C 4,C 5) -0.07 -0.000087 0.22 0.15 96. D(C 7,N 6,C 4,C 3) -179.39 -0.000087 0.18 -179.21 97. D(H 14,C 7,N 6,C 4) -179.75 0.000053 -0.22 -179.97 98. D(N 8,C 7,N 6,C 12) -179.13 0.000049 -0.33 -179.45 99. D(N 8,C 7,N 6,C 4) 0.11 0.000067 -0.13 -0.02 100. D(H 14,C 7,N 6,C 12) 1.01 0.000036 -0.42 0.59 101. D(C 5,N 8,C 7,H 14) 179.76 -0.000003 0.11 179.87 102. D(C 5,N 8,C 7,N 6) -0.10 -0.000016 -0.01 -0.11 103. D(C 7,N 8,C 5,C 4) 0.05 -0.000043 0.14 0.19 104. D(C 7,N 8,C 5,N 2) 179.82 -0.000042 0.05 179.86 105. D(H 17,C 9,N 2,C 1) 78.08 0.000057 -1.14 76.94 106. D(H 16,C 9,N 2,C 5) 21.00 0.000108 -2.23 18.78 107. D(H 16,C 9,N 2,C 1) -161.91 0.000101 -1.23 -163.14 108. D(H 15,C 9,N 2,C 5) 140.76 0.000136 -2.21 138.54 109. D(H 15,C 9,N 2,C 1) -42.16 0.000129 -1.22 -43.38 110. D(H 20,C 12,N 6,C 4) 173.81 -0.000201 3.01 176.83 111. D(H 19,C 12,N 6,C 7) 112.56 -0.000200 3.30 115.87 112. D(H 19,C 12,N 6,C 4) -66.51 -0.000221 3.05 -63.46 113. D(H 18,C 12,N 6,C 7) -126.82 -0.000177 3.23 -123.59 114. D(H 18,C 12,N 6,C 4) 54.11 -0.000199 2.98 57.08 115. D(H 23,C 13,N 0,C 1) 158.33 -0.000094 2.09 160.42 116. D(H 22,C 13,N 0,C 3) 96.02 -0.000088 1.71 97.73 117. D(H 22,C 13,N 0,C 1) -82.03 -0.000136 2.15 -79.88 118. D(H 21,C 13,N 0,C 3) -143.92 -0.000146 1.73 -142.19 119. D(H 21,C 13,N 0,C 1) 38.03 -0.000193 2.17 40.19 ---------------------------------------------------------------------------- Geometry step timings: Preparation and reading OPT file: 0.000 s ( 0.642 %) Internal coordinates : 0.000 s ( 0.620 %) B/P matrices and projection : 0.002 s (38.485 %) Hessian update/contruction : 0.001 s (11.603 %) Making the step : 0.001 s (29.584 %) Converting the step to Cartesian: 0.000 s ( 3.809 %) Storing new data : 0.000 s ( 0.864 %) Checking convergence : 0.000 s ( 1.196 %) Final printing : 0.001 s (13.198 %) Total time : 0.005 s Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Time for energy+gradient : 26.264 s Time for complete geometry iter : 26.975 s ************************************************************* * GEOMETRY OPTIMIZATION CYCLE 8 * ************************************************************* --------------------------------- CARTESIAN COORDINATES (ANGSTROEM) --------------------------------- N 1.539211 0.647002 -0.091194 C 1.687659 -0.743466 -0.149043 N 0.542955 -1.513208 -0.115063 C 0.325695 1.347371 0.077983 C -0.794890 0.468819 0.125716 C -0.675994 -0.901691 0.036708 N -2.149584 0.707965 0.271410 C -2.740958 -0.500550 0.264034 N -1.881967 -1.508424 0.124783 C 0.664310 -2.967900 -0.200703 O 2.795042 -1.258204 -0.238034 O 0.299151 2.572330 0.159114 C -2.814572 1.997103 0.417831 C 2.775380 1.430164 -0.160318 H -3.809509 -0.610844 0.362445 H 1.389459 -3.222651 -0.968846 H -0.308570 -3.374091 -0.458829 H 0.990600 -3.386091 0.752633 H -2.575448 2.638387 -0.427811 H -2.494171 2.482300 1.338485 H -3.887479 1.824011 0.452478 H 3.441663 0.981868 -0.890522 H 3.271746 1.450257 0.811310 H 2.518871 2.442242 -0.453267 ---------------------------- CARTESIAN COORDINATES (A.U.) ---------------------------- NO LB ZA FRAG MASS X Y Z 0 N 7.0000 0 14.007 2.908688 1.222656 -0.172331 1 C 6.0000 0 12.011 3.189214 -1.404947 -0.281650 2 N 7.0000 0 14.007 1.026037 -2.859548 -0.217438 3 C 6.0000 0 12.011 0.615474 2.546163 0.147366 4 C 6.0000 0 12.011 -1.502125 0.885940 0.237569 5 C 6.0000 0 12.011 -1.277444 -1.703948 0.069367 6 N 7.0000 0 14.007 -4.062125 1.337861 0.512892 7 C 6.0000 0 12.011 -5.179661 -0.945903 0.498953 8 N 7.0000 0 14.007 -3.556402 -2.850507 0.235805 9 C 6.0000 0 12.011 1.255365 -5.608518 -0.379274 10 O 8.0000 0 15.999 5.281863 -2.377661 -0.449819 11 O 8.0000 0 15.999 0.565314 4.861000 0.300682 12 C 6.0000 0 12.011 -5.318771 3.773978 0.789586 13 C 6.0000 0 12.011 5.244707 2.702618 -0.302956 14 H 1.0000 0 1.008 -7.198929 -1.154328 0.684922 15 H 1.0000 0 1.008 2.625698 -6.089928 -1.830854 16 H 1.0000 0 1.008 -0.583112 -6.376109 -0.867061 17 H 1.0000 0 1.008 1.871962 -6.398785 1.422271 18 H 1.0000 0 1.008 -4.866892 4.985829 -0.808446 19 H 1.0000 0 1.008 -4.713300 4.690867 2.529370 20 H 1.0000 0 1.008 -7.346270 3.446881 0.855060 21 H 1.0000 0 1.008 6.503800 1.855462 -1.682843 22 H 1.0000 0 1.008 6.182705 2.740588 1.533154 23 H 1.0000 0 1.008 4.759977 4.615169 -0.856551 -------------------------------- INTERNAL COORDINATES (ANGSTROEM) -------------------------------- N 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 1.399565211765 0.00000000 0.00000000 N 2 1 0 1.379856772949 117.72358558 0.00000000 C 1 2 3 1.411297547730 126.09962203 3.95299870 C 4 1 2 1.424725755507 111.98116500 357.19981748 C 3 2 1 1.372161016432 119.41087878 356.92452918 N 5 4 1 1.383333942054 131.84885060 180.25186581 C 7 5 4 1.345469313619 105.93656542 180.78300892 N 8 7 5 1.331565313595 113.38432739 359.97298195 C 3 2 1 1.462255128646 118.99059455 178.79537627 O 2 1 3 1.224406344257 121.10443075 179.40239830 O 4 1 2 1.227929740738 121.43735864 177.66701542 C 7 5 4 1.457917850052 127.59811122 0.21334057 C 1 2 3 1.465002671089 116.08193738 181.33435847 H 8 7 5 1.078726022693 121.78418937 180.02170535 H 10 3 2 1.086638515118 109.26948153 316.62522107 H 10 3 2 1.085410548190 108.16977190 196.86413152 H 10 3 2 1.090962679457 110.79243307 76.93812548 H 13 7 5 1.087904138967 110.05384074 57.08570089 H 13 7 5 1.088888043042 110.16387368 296.54530297 H 13 7 5 1.087331400098 108.21056646 176.82597718 H 14 1 2 1.085403920652 109.20333336 40.19759217 H 14 1 2 1.091258010188 110.58768021 280.12088945 H 14 1 2 1.084397731346 108.18459684 160.41850714 --------------------------- INTERNAL COORDINATES (A.U.) --------------------------- N 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 2.644794956800 0.00000000 0.00000000 N 2 1 0 2.607551404909 117.72358558 0.00000000 C 1 2 3 2.666965858684 126.09962203 3.95299870 C 4 1 2 2.692341493853 111.98116500 357.19981748 C 3 2 1 2.593008532699 119.41087878 356.92452918 N 5 4 1 2.614122302240 131.84885060 180.25186581 C 7 5 4 2.542568524334 105.93656542 180.78300892 N 8 7 5 2.516293772123 113.38432739 359.97298195 C 3 2 1 2.763261731063 118.99059455 178.79537627 O 2 1 3 2.313792667281 121.10443075 179.40239830 O 4 1 2 2.320450921692 121.43735864 177.66701542 C 7 5 4 2.755065462354 127.59811122 0.21334057 C 1 2 3 2.768453833821 116.08193738 181.33435847 H 8 7 5 2.038496756424 121.78418937 180.02170535 H 10 3 2 2.053449200144 109.26948153 316.62522107 H 10 3 2 2.051128678948 108.16977190 196.86413152 H 10 3 2 2.061620686503 110.79243307 76.93812548 H 13 7 5 2.055840882608 110.05384074 57.08570089 H 13 7 5 2.057700191851 110.16387368 296.54530297 H 13 7 5 2.054758562999 108.21056646 176.82597718 H 14 1 2 2.051116154717 109.20333336 40.19759217 H 14 1 2 2.062178780704 110.58768021 280.12088945 H 14 1 2 2.049214732490 108.18459684 160.41850714 Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified ************************************************************ * Program running with 40 parallel MPI-processes * * working on a common directory * ************************************************************ ------------------------------------------------------------------------------ ___ / \ - 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 ... 24 Number of basis functions ... 494 Number of shells ... 194 Maximum angular momentum ... 3 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 ... 796 # of shells in Aux-J ... 260 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 = 194 => 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 ... 18915 Shell pairs after pre-screening ... 15715 Total number of primitive shell pairs ... 58308 Primitive shell pairs kept ... 34050 la=0 lb=0: 3961 shell pairs la=1 lb=0: 4384 shell pairs la=1 lb=1: 1230 shell pairs la=2 lb=0: 2319 shell pairs la=2 lb=1: 1291 shell pairs la=2 lb=2: 363 shell pairs la=3 lb=0: 1105 shell pairs la=3 lb=1: 629 shell pairs la=3 lb=2: 343 shell pairs la=3 lb=3: 90 shell pairs Checking whether 4 symmetric matrices of dimension 494 fit in memory :Max Core in MB = 4096.00 MB in use = 24.82 MB left = 4071.18 MB needed = 3.73 Data fit in memory = YES Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.0 sec) Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 929.721963054576 Eh Diagonalization of the overlap matrix: Smallest eigenvalue ... 3.704e-05 Time for diagonalization ... 0.038 sec Threshold for overlap eigenvalues ... 1.000e-07 Number of eigenvalues below threshold ... 0 Time for construction of square roots ... 0.022 sec Total time needed ... 0.064 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 ... 116075 Total number of batches ... 1824 Average number of points per batch ... 63 Average number of grid points per atom ... 4836 -------------------- COSX GRID GENERATION -------------------- GRIDX 1 ------- General Integration Accuracy IntAcc ... 3.816 Radial Grid Type RadialGrid ... OptM3 with GC (2021) Angular Grid (max. ang.) AngularGrid ... 1 (Lebedev-50) 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 ... on Rotationally invariant grid construction ... off Angular grids for H and He will be reduced by one unit Total number of grid points ... 14813 Total number of batches ... 130 Average number of points per batch ... 113 Average number of grid points per atom ... 617 UseSFitting ... on GRIDX 2 ------- General Integration Accuracy IntAcc ... 4.020 Radial Grid Type RadialGrid ... OptM3 with GC (2021) Angular Grid (max. ang.) AngularGrid ... 2 (Lebedev-110) 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 ... on Rotationally invariant grid construction ... off Angular grids for H and He will be reduced by one unit Total number of grid points ... 32420 Total number of batches ... 267 Average number of points per batch ... 121 Average number of grid points per atom ... 1351 UseSFitting ... on GRIDX 3 ------- General Integration Accuracy IntAcc ... 4.338 Radial Grid Type RadialGrid ... OptM3 with GC (2021) Angular Grid (max. ang.) AngularGrid ... 3 (Lebedev-194) 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 ... on Rotationally invariant grid construction ... off Angular grids for H and He will be reduced by one unit Total number of grid points ... 71223 Total number of batches ... 569 Average number of points per batch ... 125 Average number of grid points per atom ... 2968 UseSFitting ... on Grids setup in 1.2 sec Initializing property integral containers ... done ( 0.0 sec) SHARK setup successfully completed in 1.7 seconds Maximum memory used throughout the entire STARTUP-calculation: 44.9 MB Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified ************************************************************ * Program running with 40 parallel MPI-processes * * working on a common directory * ************************************************************ Occupation numbers will be reassigned to an Aufbau configuration **** ENERGY FILE WAS UPDATED (caffeine_opt_cpcm_wat.en.tmp) **** Finished Guess after 1.0 sec Maximum memory used throughout the entire GUESS-calculation: 33.9 MB Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified ************************************************************ * Program running with 40 parallel MPI-processes * * working on a common directory * ************************************************************ -------------------- CPCM SOLVATION MODEL -------------------- CPCM parameters: Epsilon ... 80.1510 Refrac ... 1.3328 Rsolv ... 1.3000 Surface type ... GAUSSIAN VDW Discretization scheme ... Constant charge density Threshold for H atoms ... 5.0000 (charges/Ang^2) Threshold for non-H atoms ... 5.0000 (charges/Ang^2) Epsilon function type ... CPCM Solvent: ... WATER Radii: Scheme ... Element-dependent radii Radius for N used is 3.5149 Bohr (= 1.8600 Ang.) Radius for C used is 3.8550 Bohr (= 2.0400 Ang.) Radius for O used is 3.4469 Bohr (= 1.8240 Ang.) Radius for H used is 2.4944 Bohr (= 1.3200 Ang.) Calculating surface ... done! ( 0.0s) Cavity surface points ... 2081 Cavity Volume ... 1478.3844 Cavity Surface-area ... 792.4462 Calculating surface distance matrix ... done! ( 0.0s) Performing Cholesky decomposition & store ... done! ( 0.1s) Overall time for CPCM initialization ... 0.1s ----------------------------------------D-I-I-S-------------------------------------------- Iteration Energy (Eh) Delta-E RMSDP MaxDP DIISErr Damp Time(sec) ------------------------------------------------------------------------------------------- *** Starting incremental Fock matrix formation *** 1 -680.2797372750846989 0.00e+00 2.72e-04 2.02e-03 1.54e-02 0.700 1.6 2 -680.2801223489366294 -3.85e-04 2.59e-04 1.91e-03 1.20e-02 0.700 1.1 ***Turning on AO-DIIS*** 3 -680.2804232455812325 -3.01e-04 2.14e-04 1.59e-03 8.93e-03 0.700 1.1 4 -680.2806445834121405 -2.21e-04 5.44e-04 3.98e-03 6.42e-03 0.000 1.0 *** Initializing SOSCF *** ---------------------------------------S-O-S-C-F-------------------------------------- Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec) -------------------------------------------------------------------------------------- 5 -680.2811959968244082 -5.51e-04 3.25e-05 2.09e-04 2.00e-04 1.5 *** Restarting incremental Fock matrix formation *** 6 -680.2811969124632014 -9.16e-07 2.54e-05 1.53e-04 3.23e-05 1.9 7 -680.2811970270299753 -1.15e-07 8.21e-06 4.02e-05 7.13e-06 1.1 8 -680.2811970235713943 3.46e-09 4.01e-06 2.15e-05 1.21e-05 1.3 **** Energy Check signals convergence **** ***************************************************** * SUCCESS * * SCF CONVERGED AFTER 8 CYCLES * ***************************************************** Recomputing exchange energy using gridx3 ... done ( 1.885 sec) Old exchange energy : -17.613964726 Eh New exchange energy : -17.613960240 Eh Exchange energy change after final integration : 0.000004486 Eh Total energy after final integration : -680.281192552 Eh **** ENERGY FILE WAS UPDATED (caffeine_opt_cpcm_wat.en.tmp) **** ---------------- TOTAL SCF ENERGY ---------------- Total Energy : -680.28119255195554 Eh -18511.39235 eV Components: Nuclear Repulsion : 929.72196305457624 Eh 25299.02079 eV Electronic Energy : -1609.98012815926586 Eh -43809.78653 eV One Electron Energy: -2770.17620243085594 Eh -75380.32673 eV Two Electron Energy: 1160.19607427159008 Eh 31570.54020 eV CPCM Dielectric : -0.02303193305358 Eh -0.62673 eV Virial components: Potential Energy : -1357.62797514734029 Eh -36942.93535 eV Kinetic Energy : 677.34678259538487 Eh 18431.54300 eV Virial Ratio : 2.00433221214298 DFT components: N(Alpha) : 51.000018550932 electrons N(Beta) : 51.000018550932 electrons N(Total) : 102.000037101864 electrons E(X) : -70.080461466948 Eh E(C) : -4.158408199770 Eh E(XC) : -74.238869666717 Eh CPCM Solvation Model Properties: Surface-charge : -0.02527095402262 Corrected charge : -0.00000000000000 Outlying charge corr. : 0.00004131121416 Eh 0.00112 eV Free-energy (cav+disp) : This term is not implemented in the current solvation scheme --------------- SCF CONVERGENCE --------------- Last Energy change ... -3.4586e-09 Tolerance : 1.0000e-08 Last MAX-Density change ... 2.1497e-05 Tolerance : 1.0000e-07 Last RMS-Density change ... 4.0082e-06 Tolerance : 5.0000e-09 Last DIIS Error ... 1.9989e-04 Tolerance : 5.0000e-07 Last Orbital Gradient ... 1.2072e-05 Tolerance : 1.0000e-05 Last Orbital Rotation ... 1.3929e-05 Tolerance : 1.0000e-05 Total SCF time: 0 days 0 hours 0 min 14 sec Finished LeanSCF after 14.8 sec Maximum memory used throughout the entire LEANSCF-calculation: 53.7 MB ------------------------- -------------------- FINAL SINGLE POINT ENERGY -680.281192551956 ------------------------- -------------------- Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified ************************************************************ * Program running with 40 parallel MPI-processes * * working on a common directory * ************************************************************ ------------------------------------------------------------------------------ ORCA SCF GRADIENT CALCULATION ------------------------------------------------------------------------------ Nuc. rep. gradient (SHARK) ... done ( 0.0 sec) HCore & Overlap gradient (SHARK) ... done ( 0.1 sec) Split-RIJ-J gradient (SHARK) ... done ( 0.5 sec) done ( 5.6 sec) XC gradient ... done ( 0.8 sec) CPCM gradient ... done ( 0.9 sec) ------------------ CARTESIAN GRADIENT ------------------ 1 N : 0.001778853 0.001326783 -0.000691276 2 C : 0.000569782 0.000242984 0.000450023 3 N : 0.000542776 -0.001731546 0.000030589 4 C : -0.000240942 0.000267151 0.001524724 5 C : -0.001942351 -0.000531560 -0.000033929 6 C : -0.000449886 0.000690295 -0.000249742 7 N : 0.001622976 -0.000059137 -0.000464506 8 C : -0.000374249 -0.000460860 0.000239243 9 N : 0.000739331 0.001084841 0.000257711 10 C : -0.000144940 0.000223084 -0.000215068 11 O : -0.001769199 0.000457953 -0.000239701 12 O : 0.000015560 -0.001056851 -0.000685937 13 C : 0.000160385 -0.000379260 -0.000293380 14 C : -0.000442975 -0.000314375 -0.000230540 15 H : 0.000232299 -0.000107064 -0.000009689 16 H : 0.000072219 0.000140989 0.000119099 17 H : 0.000109019 -0.000016961 0.000011852 18 H : -0.000141830 -0.000108267 -0.000020021 19 H : 0.000018958 0.000055403 0.000226208 20 H : -0.000144030 0.000037425 0.000022820 21 H : 0.000041892 0.000278979 -0.000030715 22 H : -0.000135779 -0.000072350 0.000214533 23 H : -0.000237838 0.000043316 0.000140064 24 H : 0.000119968 -0.000010972 -0.000072361 Difference to translation invariance: : 0.0000000000 -0.0000000000 -0.0000000000 Difference to rotation invariance: : -0.0004812361 -0.0002239711 0.0004819678 Norm of the Cartesian gradient ... 0.0052695175 RMS gradient ... 0.0006210186 MAX gradient ... 0.0019423515 ------- TIMINGS ------- Total SCF gradient time .... 7.915 sec Densities .... 0.004 sec ( 0.1%) One electron gradient .... 0.107 sec ( 1.4%) RI-J Coulomb gradient .... 0.506 sec ( 6.4%) COSX gradient .... 5.574 sec ( 70.4%) XC gradient .... 0.792 sec ( 10.0%) CPCM gradient .... 0.924 sec ( 11.7%) A-Matrix (El+Nuc) .... 0.006 sec ( 0.1%) Potential .... 0.919 sec ( 11.6%) Maximum memory used throughout the entire SCFGRAD-calculation: 64.5 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 .... 24 Number of internal coordinates .... 119 Current Energy .... -680.281192552 Eh Current gradient norm .... 0.005269518 Eh/bohr Maximum allowed component of the step .... 0.300 Current trust radius .... 0.467 Updating the Hessian (BFGS) .... done Forming the augmented Hessian .... done Diagonalizing the augmented Hessian .... done Last element of RFO vector .... 0.994569842 Lowest eigenvalues of augmented Hessian: -0.000070658 0.002251422 0.008505814 0.013868192 0.014953420 Length of the computed step .... 0.104639484 The final length of the internal step .... 0.104639484 Converting the step to Cartesian space: Initial RMS(Int)= 0.0095922858 Transforming coordinates: Iter 0: RMS(Cart)= 0.0183867109 RMS(Int)= 0.8138154247 done Storing new coordinates .... done The predicted energy change is .... -0.000035716 Previously predicted energy change .... -0.000068883 Actually observed energy change .... -0.000060796 Ratio of predicted to observed change .... 0.882589257 New trust radius .... 0.700000000 .--------------------. ----------------------|Geometry convergence|------------------------- Item value Tolerance Converged --------------------------------------------------------------------- Energy change -0.0000607958 0.0000050000 NO RMS gradient 0.0003575074 0.0001000000 NO MAX gradient 0.0017752531 0.0003000000 NO RMS step 0.0095922858 0.0020000000 NO MAX step 0.0350110085 0.0040000000 NO ------------------------------------------------------------------------- ........................................................ Max(Bonds) 0.0005 Max(Angles) 0.10 Max(Dihed) 2.01 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) 1.3996 0.000138 -0.0002 1.3993 2. B(N 2,C 1) 1.3799 0.000139 -0.0002 1.3797 3. B(C 3,N 0) 1.4113 -0.000012 0.0000 1.4113 4. B(C 4,C 3) 1.4247 0.000045 -0.0000 1.4247 5. B(C 5,C 4) 1.3785 -0.000624 0.0001 1.3787 6. B(C 5,N 2) 1.3722 0.000231 -0.0002 1.3720 7. B(N 6,C 4) 1.3833 -0.001528 0.0004 1.3838 8. B(C 7,N 6) 1.3455 0.000097 -0.0000 1.3454 9. B(N 8,C 7) 1.3316 -0.000448 0.0001 1.3317 10. B(N 8,C 5) 1.3529 -0.000929 0.0002 1.3531 11. B(C 9,N 2) 1.4623 -0.000238 -0.0004 1.4618 12. B(O 10,C 1) 1.2244 -0.001775 0.0005 1.2249 13. B(O 11,C 3) 1.2279 -0.001100 0.0002 1.2281 14. B(C 12,N 6) 1.4579 -0.000042 -0.0003 1.4576 15. B(C 13,N 0) 1.4650 -0.000781 0.0000 1.4650 16. B(H 14,C 7) 1.0787 -0.000220 0.0001 1.0788 17. B(H 15,C 9) 1.0866 -0.000066 0.0002 1.0868 18. B(H 16,C 9) 1.0854 -0.000088 0.0001 1.0855 19. B(H 17,C 9) 1.0910 -0.000027 -0.0000 1.0909 20. B(H 18,C 12) 1.0879 -0.000142 0.0003 1.0882 21. B(H 19,C 12) 1.0889 0.000001 -0.0002 1.0887 22. B(H 20,C 12) 1.0873 -0.000090 0.0000 1.0874 23. B(H 21,C 13) 1.0854 -0.000197 0.0003 1.0857 24. B(H 22,C 13) 1.0913 0.000020 -0.0000 1.0912 25. B(H 23,C 13) 1.0844 -0.000023 -0.0001 1.0843 26. A(C 3,N 0,C 13) 117.77 0.000546 0.05 117.82 27. A(C 1,N 0,C 13) 116.08 0.000326 -0.07 116.01 28. A(C 1,N 0,C 3) 126.10 -0.000874 0.05 126.15 29. A(N 0,C 1,N 2) 117.72 0.000821 0.00 117.73 30. A(N 0,C 1,O 10) 121.10 -0.000021 -0.01 121.09 31. A(N 2,C 1,O 10) 121.17 -0.000802 0.01 121.18 32. A(C 1,N 2,C 9) 118.99 0.000356 -0.10 118.89 33. A(C 1,N 2,C 5) 119.41 -0.000664 0.01 119.42 34. A(C 5,N 2,C 9) 121.57 0.000311 0.02 121.59 35. A(N 0,C 3,C 4) 111.98 0.000426 -0.03 111.95 36. A(N 0,C 3,O 11) 121.44 -0.000278 0.05 121.49 37. A(C 4,C 3,O 11) 126.58 -0.000151 -0.01 126.57 38. A(C 3,C 4,N 6) 131.85 -0.000383 -0.03 131.82 39. A(C 3,C 4,C 5) 122.89 -0.000022 0.03 122.92 40. A(C 5,C 4,N 6) 105.26 0.000405 -0.00 105.26 41. A(N 2,C 5,C 4) 121.79 0.000306 -0.02 121.77 42. A(C 4,C 5,N 8) 111.39 -0.000221 -0.00 111.39 43. A(N 2,C 5,N 8) 126.81 -0.000085 0.02 126.83 44. A(C 7,N 6,C 12) 126.46 0.000288 0.01 126.47 45. A(C 4,N 6,C 12) 127.60 -0.000284 0.00 127.60 46. A(C 4,N 6,C 7) 105.94 -0.000005 -0.01 105.93 47. A(N 8,C 7,H 14) 124.83 0.000093 -0.03 124.80 48. A(N 6,C 7,H 14) 121.78 0.000349 0.02 121.81 49. A(N 6,C 7,N 8) 113.38 -0.000442 0.01 113.40 50. A(C 5,N 8,C 7) 104.03 0.000263 -0.00 104.03 51. A(H 15,C 9,H 17) 109.16 0.000015 -0.03 109.14 52. A(N 2,C 9,H 17) 110.79 0.000188 0.03 110.82 53. A(H 15,C 9,H 16) 110.02 0.000068 -0.00 110.02 54. A(N 2,C 9,H 16) 108.17 0.000078 -0.03 108.14 55. A(H 16,C 9,H 17) 109.42 -0.000129 -0.03 109.38 56. A(N 2,C 9,H 15) 109.27 -0.000221 0.06 109.33 57. A(H 19,C 12,H 20) 109.53 -0.000178 0.01 109.54 58. A(H 18,C 12,H 20) 109.60 -0.000191 -0.03 109.57 59. A(N 6,C 12,H 20) 108.21 0.000368 -0.01 108.20 60. A(H 18,C 12,H 19) 109.26 -0.000143 -0.02 109.24 61. A(N 6,C 12,H 19) 110.16 0.000058 -0.01 110.15 62. A(N 6,C 12,H 18) 110.05 0.000086 0.06 110.12 63. A(H 21,C 13,H 23) 110.42 -0.000011 -0.06 110.37 64. A(N 0,C 13,H 23) 108.18 0.000249 -0.03 108.15 65. A(H 21,C 13,H 22) 109.11 0.000166 -0.02 109.09 66. A(N 0,C 13,H 22) 110.59 -0.000319 -0.01 110.58 67. A(H 22,C 13,H 23) 109.33 0.000047 0.03 109.35 68. A(N 0,C 13,H 21) 109.20 -0.000136 0.09 109.29 69. D(N 2,C 1,N 0,C 13) -178.67 0.000090 -0.36 -179.02 70. D(O 10,C 1,N 0,C 3) -176.64 -0.000173 -0.05 -176.70 71. D(O 10,C 1,N 0,C 13) 0.74 -0.000227 0.14 0.87 72. D(N 2,C 1,N 0,C 3) 3.95 0.000144 -0.55 3.40 73. D(C 5,N 2,C 1,O 10) 177.52 0.000234 -0.13 177.40 74. D(C 5,N 2,C 1,N 0) -3.08 -0.000079 0.37 -2.71 75. D(C 9,N 2,C 1,N 0) 178.80 -0.000213 -0.11 178.68 76. D(C 9,N 2,C 1,O 10) -0.61 0.000099 -0.60 -1.21 77. D(O 11,C 3,N 0,C 13) 0.33 0.000338 -0.34 -0.01 78. D(O 11,C 3,N 0,C 1) 177.67 0.000277 -0.15 177.52 79. D(C 4,C 3,N 0,C 1) -2.80 -0.000147 0.47 -2.33 80. D(C 4,C 3,N 0,C 13) 179.86 -0.000087 0.28 180.14 81. D(N 6,C 4,C 3,N 0) -179.75 0.000220 -0.44 -180.18 82. D(C 5,C 4,C 3,O 11) -179.51 -0.000317 0.42 -179.09 83. D(C 5,C 4,C 3,N 0) 0.99 0.000135 -0.25 0.74 84. D(N 6,C 4,C 3,O 11) -0.24 -0.000231 0.23 -0.01 85. D(N 8,C 5,C 4,N 6) -0.21 -0.000153 0.27 0.06 86. D(N 8,C 5,C 4,C 3) 179.22 -0.000092 0.13 179.35 87. D(N 2,C 5,C 4,C 3) -0.49 -0.000068 0.11 -0.38 88. D(N 8,C 5,N 2,C 9) -0.04 0.000185 0.30 0.26 89. D(N 2,C 5,C 4,N 6) -179.92 -0.000129 0.25 -179.67 90. D(N 8,C 5,N 2,C 1) -178.12 0.000047 -0.20 -178.32 91. D(C 4,C 5,N 2,C 9) 179.62 0.000157 0.33 179.95 92. D(C 4,C 5,N 2,C 1) 1.54 0.000019 -0.17 1.37 93. D(C 12,N 6,C 4,C 5) 179.57 0.000063 0.06 179.63 94. D(C 12,N 6,C 4,C 3) 0.21 -0.000010 0.22 0.43 95. D(C 7,N 6,C 4,C 5) 0.14 0.000140 -0.23 -0.09 96. D(C 7,N 6,C 4,C 3) -179.22 0.000068 -0.07 -179.29 97. D(H 14,C 7,N 6,C 4) -179.98 -0.000069 0.08 -179.90 98. D(N 8,C 7,N 6,C 12) -179.47 -0.000007 -0.19 -179.66 99. D(N 8,C 7,N 6,C 4) -0.03 -0.000087 0.10 0.07 100. D(H 14,C 7,N 6,C 12) 0.58 0.000011 -0.20 0.38 101. D(C 5,N 8,C 7,H 14) 179.85 -0.000025 0.10 179.95 102. D(C 5,N 8,C 7,N 6) -0.10 -0.000006 0.08 -0.02 103. D(C 7,N 8,C 5,C 4) 0.19 0.000100 -0.22 -0.03 104. D(C 7,N 8,C 5,N 2) 179.88 0.000076 -0.20 179.68 105. D(H 17,C 9,N 2,C 1) 76.94 0.000155 -0.87 76.07 106. D(H 16,C 9,N 2,C 5) 18.78 0.000040 -1.42 17.36 107. D(H 16,C 9,N 2,C 1) -163.14 0.000159 -0.91 -164.05 108. D(H 15,C 9,N 2,C 5) 138.54 0.000041 -1.40 137.14 109. D(H 15,C 9,N 2,C 1) -43.37 0.000160 -0.89 -44.27 110. D(H 20,C 12,N 6,C 4) 176.83 -0.000080 1.66 178.48 111. D(H 19,C 12,N 6,C 7) 115.86 -0.000132 2.00 117.86 112. D(H 19,C 12,N 6,C 4) -63.45 -0.000037 1.65 -61.80 113. D(H 18,C 12,N 6,C 7) -123.60 -0.000218 2.01 -121.59 114. D(H 18,C 12,N 6,C 4) 57.09 -0.000123 1.67 58.75 115. D(H 23,C 13,N 0,C 1) 160.42 -0.000110 1.36 161.78 116. D(H 22,C 13,N 0,C 3) 97.73 -0.000175 1.56 99.29 117. D(H 22,C 13,N 0,C 1) -79.88 -0.000087 1.37 -78.51 118. D(H 21,C 13,N 0,C 3) -142.19 -0.000254 1.58 -140.61 119. D(H 21,C 13,N 0,C 1) 40.20 -0.000166 1.40 41.59 ---------------------------------------------------------------------------- Geometry step timings: Preparation and reading OPT file: 0.000 s ( 0.632 %) Internal coordinates : 0.000 s ( 0.654 %) B/P matrices and projection : 0.002 s (38.253 %) Hessian update/contruction : 0.001 s (11.645 %) Making the step : 0.001 s (29.745 %) Converting the step to Cartesian: 0.000 s ( 3.588 %) Storing new data : 0.000 s ( 0.835 %) Checking convergence : 0.000 s ( 1.061 %) Final printing : 0.001 s (13.586 %) Total time : 0.004 s Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Time for energy+gradient : 27.445 s Time for complete geometry iter : 28.170 s ************************************************************* * GEOMETRY OPTIMIZATION CYCLE 9 * ************************************************************* --------------------------------- CARTESIAN COORDINATES (ANGSTROEM) --------------------------------- N 1.538784 0.646873 -0.089740 C 1.687259 -0.743303 -0.148497 N 0.542898 -1.513003 -0.111606 C 0.324740 1.348120 0.072079 C -0.795387 0.469130 0.121800 C -0.676397 -0.901716 0.036180 N -2.150214 0.708366 0.270129 C -2.741598 -0.500136 0.262410 N -1.882794 -1.508265 0.122614 C 0.665499 -2.966955 -0.200853 O 2.795516 -1.258227 -0.231798 O 0.297947 2.573003 0.157373 C -2.815273 1.997457 0.413377 C 2.776308 1.428318 -0.153982 H -3.810148 -0.610876 0.361261 H 1.375983 -3.220768 -0.983109 H -0.311730 -3.374452 -0.440008 H 1.010694 -3.385783 0.745489 H -2.603047 2.626024 -0.449199 H -2.470760 2.498911 1.316246 H -3.886153 1.821420 0.481152 H 3.435640 0.995330 -0.899953 H 3.281671 1.426518 0.813150 H 2.519162 2.446717 -0.423214 ---------------------------- CARTESIAN COORDINATES (A.U.) ---------------------------- NO LB ZA FRAG MASS X Y Z 0 N 7.0000 0 14.007 2.907880 1.222413 -0.169584 1 C 6.0000 0 12.011 3.188457 -1.404640 -0.280619 2 N 7.0000 0 14.007 1.025928 -2.859162 -0.210904 3 C 6.0000 0 12.011 0.613670 2.547577 0.136209 4 C 6.0000 0 12.011 -1.503063 0.886527 0.230169 5 C 6.0000 0 12.011 -1.278205 -1.703995 0.068370 6 N 7.0000 0 14.007 -4.063315 1.338618 0.510470 7 C 6.0000 0 12.011 -5.180870 -0.945120 0.495882 8 N 7.0000 0 14.007 -3.557965 -2.850209 0.231707 9 C 6.0000 0 12.011 1.257610 -5.606733 -0.379557 10 O 8.0000 0 15.999 5.282759 -2.377704 -0.438035 11 O 8.0000 0 15.999 0.563038 4.862271 0.297391 12 C 6.0000 0 12.011 -5.320094 3.774647 0.781169 13 C 6.0000 0 12.011 5.246462 2.699129 -0.290983 14 H 1.0000 0 1.008 -7.200136 -1.154389 0.682685 15 H 1.0000 0 1.008 2.600231 -6.086369 -1.857807 16 H 1.0000 0 1.008 -0.589085 -6.376791 -0.831494 17 H 1.0000 0 1.008 1.909935 -6.398203 1.408769 18 H 1.0000 0 1.008 -4.919046 4.962465 -0.848863 19 H 1.0000 0 1.008 -4.669060 4.722257 2.487345 20 H 1.0000 0 1.008 -7.343765 3.441984 0.909246 21 H 1.0000 0 1.008 6.492419 1.880902 -1.700664 22 H 1.0000 0 1.008 6.201460 2.695728 1.536631 23 H 1.0000 0 1.008 4.760525 4.623626 -0.799759 -------------------------------- INTERNAL COORDINATES (ANGSTROEM) -------------------------------- N 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 1.399316816608 0.00000000 0.00000000 N 2 1 0 1.379623429727 117.71845110 0.00000000 C 1 2 3 1.411323742717 126.13672578 3.39766000 C 4 1 2 1.424703462709 111.94811740 357.67497349 C 3 2 1 1.371930362327 119.43823853 357.28935833 N 5 4 1 1.383760174502 131.82467247 179.82334571 C 7 5 4 1.345463810526 105.92891735 180.72284170 N 8 7 5 1.331695355234 113.39767780 0.06986890 C 3 2 1 1.461838599377 118.92717617 178.67536782 O 2 1 3 1.224875119553 121.09786971 179.89521791 O 4 1 2 1.228141497555 121.48549911 177.52266735 C 7 5 4 1.457593684033 127.60167462 0.43848156 C 1 2 3 1.465008372293 116.00510498 180.97704670 H 8 7 5 1.078810804572 121.80525786 180.09988100 H 10 3 2 1.086799981044 109.33265253 315.72619426 H 10 3 2 1.085460913991 108.13968185 195.94693806 H 10 3 2 1.090934804241 110.81940093 76.06622410 H 13 7 5 1.088196806819 110.11843062 58.75051690 H 13 7 5 1.088723115090 110.14897007 298.19999270 H 13 7 5 1.087367055136 108.19795269 178.48374888 H 14 1 2 1.085665483629 109.29313069 41.59706823 H 14 1 2 1.091209737462 110.57692790 281.49385756 H 14 1 2 1.084319569772 108.15209271 161.78101849 --------------------------- INTERNAL COORDINATES (A.U.) --------------------------- N 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 2.644325557980 0.00000000 0.00000000 N 2 1 0 2.607110450125 117.71845110 0.00000000 C 1 2 3 2.667015360036 126.13672578 3.39766000 C 4 1 2 2.692299366570 111.94811740 357.67497349 C 3 2 1 2.592572659610 119.43823853 357.28935833 N 5 4 1 2.614927764836 131.82467247 179.82334571 C 7 5 4 2.542558124997 105.92891735 180.72284170 N 8 7 5 2.516539515208 113.39767780 0.06986890 C 3 2 1 2.762474604817 118.92717617 178.67536782 O 2 1 3 2.314678524208 121.09786971 179.89521791 O 4 1 2 2.320851084083 121.48549911 177.52266735 C 7 5 4 2.754452877355 127.60167462 0.43848156 C 1 2 3 2.768464607535 116.00510498 180.97704670 H 8 7 5 2.038656970957 121.80525786 180.09988100 H 10 3 2 2.053754326525 109.33265253 315.72619426 H 10 3 2 2.051223856519 108.13968185 195.94693806 H 10 3 2 2.061568009979 110.81940093 76.06622410 H 13 7 5 2.056393944696 110.11843062 58.75051690 H 13 7 5 2.057388523191 110.14897007 298.19999270 H 13 7 5 2.054825941255 108.19795269 178.48374888 H 14 1 2 2.051610437110 109.29313069 41.59706823 H 14 1 2 2.062087558470 110.57692790 281.49385756 H 14 1 2 2.049067028521 108.15209271 161.78101849 Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified ************************************************************ * Program running with 40 parallel MPI-processes * * working on a common directory * ************************************************************ ------------------------------------------------------------------------------ ___ / \ - 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 ... 24 Number of basis functions ... 494 Number of shells ... 194 Maximum angular momentum ... 3 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 ... 796 # of shells in Aux-J ... 260 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 = 194 => 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 ... 18915 Shell pairs after pre-screening ... 15712 Total number of primitive shell pairs ... 58308 Primitive shell pairs kept ... 34045 la=0 lb=0: 3961 shell pairs la=1 lb=0: 4384 shell pairs la=1 lb=1: 1230 shell pairs la=2 lb=0: 2317 shell pairs la=2 lb=1: 1291 shell pairs la=2 lb=2: 363 shell pairs la=3 lb=0: 1105 shell pairs la=3 lb=1: 628 shell pairs la=3 lb=2: 343 shell pairs la=3 lb=3: 90 shell pairs Checking whether 4 symmetric matrices of dimension 494 fit in memory :Max Core in MB = 4096.00 MB in use = 24.81 MB left = 4071.19 MB needed = 3.73 Data fit in memory = YES Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.0 sec) Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 929.710885737537 Eh Diagonalization of the overlap matrix: Smallest eigenvalue ... 3.726e-05 Time for diagonalization ... 0.038 sec Threshold for overlap eigenvalues ... 1.000e-07 Number of eigenvalues below threshold ... 0 Time for construction of square roots ... 0.023 sec Total time needed ... 0.064 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 ... 116080 Total number of batches ... 1826 Average number of points per batch ... 63 Average number of grid points per atom ... 4837 -------------------- COSX GRID GENERATION -------------------- GRIDX 1 ------- General Integration Accuracy IntAcc ... 3.816 Radial Grid Type RadialGrid ... OptM3 with GC (2021) Angular Grid (max. ang.) AngularGrid ... 1 (Lebedev-50) 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 ... on Rotationally invariant grid construction ... off Angular grids for H and He will be reduced by one unit Total number of grid points ... 14814 Total number of batches ... 130 Average number of points per batch ... 113 Average number of grid points per atom ... 617 UseSFitting ... on GRIDX 2 ------- General Integration Accuracy IntAcc ... 4.020 Radial Grid Type RadialGrid ... OptM3 with GC (2021) Angular Grid (max. ang.) AngularGrid ... 2 (Lebedev-110) 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 ... on Rotationally invariant grid construction ... off Angular grids for H and He will be reduced by one unit Total number of grid points ... 32409 Total number of batches ... 266 Average number of points per batch ... 121 Average number of grid points per atom ... 1350 UseSFitting ... on GRIDX 3 ------- General Integration Accuracy IntAcc ... 4.338 Radial Grid Type RadialGrid ... OptM3 with GC (2021) Angular Grid (max. ang.) AngularGrid ... 3 (Lebedev-194) 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 ... on Rotationally invariant grid construction ... off Angular grids for H and He will be reduced by one unit Total number of grid points ... 71213 Total number of batches ... 569 Average number of points per batch ... 125 Average number of grid points per atom ... 2967 UseSFitting ... on Grids setup in 1.4 sec Initializing property integral containers ... done ( 0.0 sec) SHARK setup successfully completed in 1.7 seconds Maximum memory used throughout the entire STARTUP-calculation: 44.9 MB Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified ************************************************************ * Program running with 40 parallel MPI-processes * * working on a common directory * ************************************************************ Occupation numbers will be reassigned to an Aufbau configuration **** ENERGY FILE WAS UPDATED (caffeine_opt_cpcm_wat.en.tmp) **** Finished Guess after 0.8 sec Maximum memory used throughout the entire GUESS-calculation: 33.9 MB Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified ************************************************************ * Program running with 40 parallel MPI-processes * * working on a common directory * ************************************************************ -------------------- CPCM SOLVATION MODEL -------------------- CPCM parameters: Epsilon ... 80.1510 Refrac ... 1.3328 Rsolv ... 1.3000 Surface type ... GAUSSIAN VDW Discretization scheme ... Constant charge density Threshold for H atoms ... 5.0000 (charges/Ang^2) Threshold for non-H atoms ... 5.0000 (charges/Ang^2) Epsilon function type ... CPCM Solvent: ... WATER Radii: Scheme ... Element-dependent radii Radius for N used is 3.5149 Bohr (= 1.8600 Ang.) Radius for C used is 3.8550 Bohr (= 2.0400 Ang.) Radius for O used is 3.4469 Bohr (= 1.8240 Ang.) Radius for H used is 2.4944 Bohr (= 1.3200 Ang.) Calculating surface ... done! ( 0.0s) Cavity surface points ... 2081 Cavity Volume ... 1478.3733 Cavity Surface-area ... 792.4598 Calculating surface distance matrix ... done! ( 0.0s) Performing Cholesky decomposition & store ... done! ( 0.1s) Overall time for CPCM initialization ... 0.1s ----------------------------------------D-I-I-S-------------------------------------------- Iteration Energy (Eh) Delta-E RMSDP MaxDP DIISErr Damp Time(sec) ------------------------------------------------------------------------------------------- *** Starting incremental Fock matrix formation *** 1 -680.2807917709853882 0.00e+00 1.76e-04 1.19e-03 9.47e-03 0.700 1.8 2 -680.2809119198952885 -1.20e-04 1.65e-04 1.13e-03 7.38e-03 0.700 1.1 ***Turning on AO-DIIS*** 3 -680.2810058042359742 -9.39e-05 1.35e-04 9.36e-04 5.49e-03 0.700 1.2 4 -680.2810749065922664 -6.91e-05 3.41e-04 2.35e-03 3.94e-03 0.000 1.0 *** Initializing SOSCF *** ---------------------------------------S-O-S-C-F-------------------------------------- Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec) -------------------------------------------------------------------------------------- 5 -680.2812470876945099 -1.72e-04 2.00e-05 1.22e-04 1.20e-04 1.5 *** Restarting incremental Fock matrix formation *** 6 -680.2812473705644152 -2.83e-07 1.77e-05 1.02e-04 1.84e-05 1.6 7 -680.2812474064476191 -3.59e-08 1.07e-05 5.60e-05 1.77e-05 1.1 8 -680.2812474042602844 2.19e-09 7.58e-06 4.09e-05 1.58e-05 1.1 **** Energy Check signals convergence **** ***************************************************** * SUCCESS * * SCF CONVERGED AFTER 8 CYCLES * ***************************************************** Recomputing exchange energy using gridx3 ... done ( 1.918 sec) Old exchange energy : -17.613803942 Eh New exchange energy : -17.613801577 Eh Exchange energy change after final integration : 0.000002364 Eh Total energy after final integration : -680.281245052 Eh **** ENERGY FILE WAS UPDATED (caffeine_opt_cpcm_wat.en.tmp) **** ---------------- TOTAL SCF ENERGY ---------------- Total Energy : -680.28124505238088 Eh -18511.39378 eV Components: Nuclear Repulsion : 929.71088573753718 Eh 25298.71936 eV Electronic Energy : -1609.96907717679323 Eh -43809.48582 eV One Electron Energy: -2770.15091672439439 Eh -75379.63867 eV Two Electron Energy: 1160.18183954760116 Eh 31570.15285 eV CPCM Dielectric : -0.02305597757571 Eh -0.62739 eV Virial components: Potential Energy : -1357.62462918076244 Eh -36942.84430 eV Kinetic Energy : 677.34338412838156 Eh 18431.45052 eV Virial Ratio : 2.00433732873582 DFT components: N(Alpha) : 51.000011147146 electrons N(Beta) : 51.000011147146 electrons N(Total) : 102.000022294291 electrons E(X) : -70.079924595178 Eh E(C) : -4.158381156689 Eh E(XC) : -74.238305751867 Eh CPCM Solvation Model Properties: Surface-charge : -0.02528770116861 Corrected charge : -0.00000000000000 Outlying charge corr. : 0.00004136591827 Eh 0.00113 eV Free-energy (cav+disp) : This term is not implemented in the current solvation scheme --------------- SCF CONVERGENCE --------------- Last Energy change ... -2.1873e-09 Tolerance : 1.0000e-08 Last MAX-Density change ... 4.0852e-05 Tolerance : 1.0000e-07 Last RMS-Density change ... 7.5768e-06 Tolerance : 5.0000e-09 Last DIIS Error ... 1.2001e-04 Tolerance : 5.0000e-07 Last Orbital Gradient ... 1.5754e-05 Tolerance : 1.0000e-05 Last Orbital Rotation ... 3.5894e-05 Tolerance : 1.0000e-05 Total SCF time: 0 days 0 hours 0 min 14 sec Finished LeanSCF after 14.7 sec Maximum memory used throughout the entire LEANSCF-calculation: 53.8 MB ------------------------- -------------------- FINAL SINGLE POINT ENERGY -680.281245052381 ------------------------- -------------------- Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified ************************************************************ * Program running with 40 parallel MPI-processes * * working on a common directory * ************************************************************ ------------------------------------------------------------------------------ ORCA SCF GRADIENT CALCULATION ------------------------------------------------------------------------------ Nuc. rep. gradient (SHARK) ... done ( 0.0 sec) HCore & Overlap gradient (SHARK) ... done ( 0.1 sec) Split-RIJ-J gradient (SHARK) ... done ( 0.4 sec) done ( 5.4 sec) XC gradient ... done ( 1.0 sec) CPCM gradient ... done ( 0.8 sec) ------------------ CARTESIAN GRADIENT ------------------ 1 N : 0.001516714 0.001110040 -0.000000088 2 C : 0.000141379 0.000341186 -0.000700484 3 N : 0.000371269 -0.001618799 0.000567085 4 C : -0.000249474 0.000235858 -0.000066846 5 C : -0.001628278 -0.000556379 -0.000031498 6 C : -0.000170188 0.000455187 0.000194817 7 N : 0.001329159 0.000166640 -0.000124435 8 C : -0.000417930 -0.000328928 0.000220804 9 N : 0.000606774 0.000905796 -0.000122417 10 C : -0.000017795 0.000575170 -0.000271094 11 O : -0.001121969 0.000174357 0.000200114 12 O : 0.000032469 -0.000771878 -0.000043180 13 C : 0.000277333 -0.000578688 -0.000205079 14 C : -0.000532589 -0.000359867 -0.000151276 15 H : 0.000181910 -0.000166000 -0.000023394 16 H : 0.000073915 0.000141525 0.000129133 17 H : 0.000037167 -0.000019901 0.000044769 18 H : -0.000170705 -0.000201013 -0.000021057 19 H : -0.000025065 0.000099462 0.000182598 20 H : -0.000106340 0.000100108 -0.000001875 21 H : 0.000026292 0.000254624 -0.000005339 22 H : -0.000103267 -0.000031497 0.000179523 23 H : -0.000195536 0.000085540 0.000153519 24 H : 0.000144755 -0.000012542 -0.000104302 Difference to translation invariance: : 0.0000000000 0.0000000000 -0.0000000000 Difference to rotation invariance: : -0.0005049851 -0.0001490110 0.0004980057 Norm of the Cartesian gradient ... 0.0041974322 RMS gradient ... 0.0004946721 MAX gradient ... 0.0016282778 ------- TIMINGS ------- Total SCF gradient time .... 7.716 sec Densities .... 0.004 sec ( 0.1%) One electron gradient .... 0.094 sec ( 1.2%) RI-J Coulomb gradient .... 0.410 sec ( 5.3%) COSX gradient .... 5.378 sec ( 69.7%) XC gradient .... 1.039 sec ( 13.5%) CPCM gradient .... 0.784 sec ( 10.2%) A-Matrix (El+Nuc) .... 0.006 sec ( 0.1%) Potential .... 0.778 sec ( 10.1%) Maximum memory used throughout the entire SCFGRAD-calculation: 64.5 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 .... 24 Number of internal coordinates .... 119 Current Energy .... -680.281245052 Eh Current gradient norm .... 0.004197432 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 .... 0.978333434 Lowest eigenvalues of augmented Hessian: -0.000110738 0.001376300 0.007911304 0.013793367 0.014540752 Length of the computed step .... 0.211620574 The final length of the internal step .... 0.211620574 Converting the step to Cartesian space: Initial RMS(Int)= 0.0193992262 Transforming coordinates: Iter 0: RMS(Cart)= 0.0373160056 RMS(Int)= 0.8108675796 Iter 5: RMS(Cart)= 0.0000000105 RMS(Int)= 0.0000000078 done Storing new coordinates .... done The predicted energy change is .... -0.000057849 Previously predicted energy change .... -0.000035716 Actually observed energy change .... -0.000052500 Ratio of predicted to observed change .... 1.469940013 New trust radius .... 0.700000000 .--------------------. ----------------------|Geometry convergence|------------------------- Item value Tolerance Converged --------------------------------------------------------------------- Energy change -0.0000525004 0.0000050000 NO RMS gradient 0.0002833988 0.0001000000 NO MAX gradient 0.0012581739 0.0003000000 NO RMS step 0.0193992262 0.0020000000 NO MAX step 0.0653534963 0.0040000000 NO ------------------------------------------------------------------------- ........................................................ Max(Bonds) 0.0015 Max(Angles) 0.22 Max(Dihed) 3.74 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) 1.3993 0.000167 -0.0008 1.3985 2. B(N 2,C 1) 1.3796 0.000093 -0.0004 1.3793 3. B(C 3,N 0) 1.4113 -0.000053 0.0000 1.4114 4. B(C 4,C 3) 1.4247 0.000043 -0.0002 1.4246 5. B(C 5,C 4) 1.3787 -0.000541 0.0005 1.3792 6. B(C 5,N 2) 1.3719 0.000062 -0.0002 1.3717 7. B(N 6,C 4) 1.3838 -0.001258 0.0015 1.3853 8. B(C 7,N 6) 1.3455 0.000166 -0.0004 1.3451 9. B(N 8,C 7) 1.3317 -0.000304 0.0003 1.3319 10. B(N 8,C 5) 1.3531 -0.000759 0.0007 1.3537 11. B(C 9,N 2) 1.4618 -0.000490 0.0000 1.4618 12. B(O 10,C 1) 1.2249 -0.001102 0.0009 1.2258 13. B(O 11,C 3) 1.2281 -0.000774 0.0005 1.2287 14. B(C 12,N 6) 1.4576 -0.000185 -0.0003 1.4573 15. B(C 13,N 0) 1.4650 -0.000755 0.0006 1.4657 16. B(H 14,C 7) 1.0788 -0.000165 0.0002 1.0790 17. B(H 15,C 9) 1.0868 -0.000074 0.0004 1.0872 18. B(H 16,C 9) 1.0855 -0.000030 0.0000 1.0855 19. B(H 17,C 9) 1.0909 -0.000004 -0.0001 1.0908 20. B(H 18,C 12) 1.0882 -0.000095 0.0006 1.0887 21. B(H 19,C 12) 1.0887 0.000018 -0.0004 1.0883 22. B(H 20,C 12) 1.0874 -0.000070 0.0001 1.0875 23. B(H 21,C 13) 1.0857 -0.000173 0.0007 1.0863 24. B(H 22,C 13) 1.0912 0.000049 -0.0002 1.0910 25. B(H 23,C 13) 1.0843 -0.000025 -0.0001 1.0842 26. A(C 3,N 0,C 13) 117.82 0.000393 0.08 117.90 27. A(C 1,N 0,C 13) 116.01 0.000302 -0.17 115.83 28. A(C 1,N 0,C 3) 126.14 -0.000697 0.12 126.26 29. A(N 0,C 1,N 2) 117.72 0.000629 -0.07 117.65 30. A(N 0,C 1,O 10) 121.10 0.000052 -0.03 121.07 31. A(N 2,C 1,O 10) 121.18 -0.000681 0.09 121.27 32. A(C 1,N 2,C 9) 118.93 0.000271 -0.22 118.71 33. A(C 1,N 2,C 5) 119.44 -0.000504 0.05 119.49 34. A(C 5,N 2,C 9) 121.62 0.000236 -0.01 121.61 35. A(N 0,C 3,C 4) 111.95 0.000323 -0.12 111.83 36. A(N 0,C 3,O 11) 121.49 -0.000181 0.11 121.60 37. A(C 4,C 3,O 11) 126.57 -0.000141 0.00 126.57 38. A(C 3,C 4,N 6) 131.82 -0.000392 -0.01 131.82 39. A(C 3,C 4,C 5) 122.92 -0.000008 0.05 122.97 40. A(C 5,C 4,N 6) 105.25 0.000400 -0.05 105.21 41. A(N 2,C 5,C 4) 121.77 0.000261 -0.04 121.72 42. A(C 4,C 5,N 8) 111.40 -0.000217 0.03 111.43 43. A(N 2,C 5,N 8) 126.84 -0.000044 0.03 126.87 44. A(C 7,N 6,C 12) 126.47 0.000291 -0.02 126.45 45. A(C 4,N 6,C 12) 127.60 -0.000264 0.04 127.65 46. A(C 4,N 6,C 7) 105.93 -0.000028 -0.02 105.91 47. A(N 8,C 7,H 14) 124.80 0.000024 -0.08 124.72 48. A(N 6,C 7,H 14) 121.81 0.000390 0.01 121.81 49. A(N 6,C 7,N 8) 113.40 -0.000414 0.07 113.47 50. A(C 5,N 8,C 7) 104.02 0.000259 -0.04 103.98 51. A(H 15,C 9,H 17) 109.14 -0.000014 -0.05 109.09 52. A(N 2,C 9,H 17) 110.82 0.000323 -0.01 110.81 53. A(H 15,C 9,H 16) 110.02 0.000096 -0.04 109.98 54. A(N 2,C 9,H 16) 108.14 0.000009 -0.04 108.10 55. A(H 16,C 9,H 17) 109.38 -0.000193 -0.01 109.37 56. A(N 2,C 9,H 15) 109.33 -0.000219 0.15 109.48 57. A(H 19,C 12,H 20) 109.54 -0.000192 0.05 109.59 58. A(H 18,C 12,H 20) 109.57 -0.000187 -0.04 109.53 59. A(N 6,C 12,H 20) 108.20 0.000324 -0.06 108.14 60. A(H 18,C 12,H 19) 109.24 -0.000187 0.00 109.25 61. A(N 6,C 12,H 19) 110.15 0.000094 -0.04 110.11 62. A(N 6,C 12,H 18) 110.12 0.000149 0.09 110.21 63. A(H 21,C 13,H 23) 110.36 -0.000076 -0.10 110.26 64. A(N 0,C 13,H 23) 108.15 0.000250 -0.10 108.05 65. A(H 21,C 13,H 22) 109.09 0.000136 -0.05 109.04 66. A(N 0,C 13,H 22) 110.58 -0.000244 0.02 110.60 67. A(H 22,C 13,H 23) 109.36 0.000017 0.06 109.42 68. A(N 0,C 13,H 21) 109.29 -0.000086 0.18 109.47 69. D(N 2,C 1,N 0,C 13) -179.02 -0.000139 -0.06 -179.08 70. D(O 10,C 1,N 0,C 3) -176.71 0.000001 -0.12 -176.83 71. D(O 10,C 1,N 0,C 13) 0.87 -0.000054 0.25 1.12 72. D(N 2,C 1,N 0,C 3) 3.40 -0.000085 -0.43 2.97 73. D(C 5,N 2,C 1,O 10) 177.39 -0.000080 0.11 177.50 74. D(C 5,N 2,C 1,N 0) -2.71 0.000006 0.41 -2.30 75. D(C 9,N 2,C 1,N 0) 178.68 -0.000132 0.24 178.92 76. D(C 9,N 2,C 1,O 10) -1.22 -0.000219 -0.06 -1.28 77. D(O 11,C 3,N 0,C 13) -0.02 0.000057 -0.48 -0.50 78. D(O 11,C 3,N 0,C 1) 177.52 -0.000001 -0.12 177.41 79. D(C 4,C 3,N 0,C 1) -2.33 0.000117 0.27 -2.05 80. D(C 4,C 3,N 0,C 13) -179.87 0.000175 -0.09 -179.96 81. D(N 6,C 4,C 3,N 0) 179.82 -0.000106 -0.11 179.71 82. D(C 5,C 4,C 3,O 11) -179.09 0.000070 0.29 -178.81 83. D(C 5,C 4,C 3,N 0) 0.75 -0.000055 -0.12 0.63 84. D(N 6,C 4,C 3,O 11) -0.01 0.000019 0.30 0.28 85. D(N 8,C 5,C 4,N 6) 0.07 0.000075 -0.04 0.03 86. D(N 8,C 5,C 4,C 3) 179.36 0.000030 -0.03 179.33 87. D(N 2,C 5,C 4,C 3) -0.37 0.000005 0.15 -0.22 88. D(N 8,C 5,N 2,C 9) 0.26 0.000126 0.11 0.37 89. D(N 2,C 5,C 4,N 6) -179.66 0.000050 0.14 -179.52 90. D(N 8,C 5,N 2,C 1) -178.32 -0.000017 -0.07 -178.38 91. D(C 4,C 5,N 2,C 9) 179.94 0.000154 -0.11 179.83 92. D(C 4,C 5,N 2,C 1) 1.37 0.000012 -0.29 1.08 93. D(C 12,N 6,C 4,C 5) 179.63 -0.000059 0.43 180.06 94. D(C 12,N 6,C 4,C 3) 0.44 -0.000013 0.42 0.86 95. D(C 7,N 6,C 4,C 5) -0.08 -0.000034 -0.14 -0.22 96. D(C 7,N 6,C 4,C 3) -179.28 0.000012 -0.15 -179.42 97. D(H 14,C 7,N 6,C 4) -179.90 0.000005 0.01 -179.89 98. D(N 8,C 7,N 6,C 12) -179.65 0.000008 -0.27 -179.92 99. D(N 8,C 7,N 6,C 4) 0.07 -0.000019 0.29 0.36 100. D(H 14,C 7,N 6,C 12) 0.38 0.000032 -0.55 -0.17 101. D(C 5,N 8,C 7,H 14) 179.94 0.000039 -0.05 179.89 102. D(C 5,N 8,C 7,N 6) -0.03 0.000063 -0.33 -0.35 103. D(C 7,N 8,C 5,C 4) -0.03 -0.000084 0.24 0.21 104. D(C 7,N 8,C 5,N 2) 179.68 -0.000057 0.04 179.73 105. D(H 17,C 9,N 2,C 1) 76.07 0.000194 -2.37 73.69 106. D(H 16,C 9,N 2,C 5) 17.36 0.000025 -2.61 14.76 107. D(H 16,C 9,N 2,C 1) -164.05 0.000156 -2.42 -166.47 108. D(H 15,C 9,N 2,C 5) 137.14 0.000019 -2.59 134.56 109. D(H 15,C 9,N 2,C 1) -44.27 0.000150 -2.40 -46.68 110. D(H 20,C 12,N 6,C 4) 178.48 -0.000034 3.03 181.51 111. D(H 19,C 12,N 6,C 7) 117.86 -0.000046 3.71 121.57 112. D(H 19,C 12,N 6,C 4) -61.80 -0.000014 3.03 -58.77 113. D(H 18,C 12,N 6,C 7) -121.59 -0.000123 3.74 -117.85 114. D(H 18,C 12,N 6,C 4) 58.75 -0.000091 3.07 61.82 115. D(H 23,C 13,N 0,C 1) 161.78 -0.000142 3.22 165.01 116. D(H 22,C 13,N 0,C 3) 99.28 -0.000188 3.60 102.88 117. D(H 22,C 13,N 0,C 1) -78.51 -0.000110 3.25 -75.26 118. D(H 21,C 13,N 0,C 3) -140.61 -0.000227 3.65 -136.96 119. D(H 21,C 13,N 0,C 1) 41.60 -0.000149 3.31 44.90 ---------------------------------------------------------------------------- Geometry step timings: Preparation and reading OPT file: 0.000 s ( 0.633 %) Internal coordinates : 0.000 s ( 0.655 %) B/P matrices and projection : 0.002 s (36.905 %) Hessian update/contruction : 0.001 s (11.327 %) Making the step : 0.001 s (29.048 %) Converting the step to Cartesian: 0.000 s ( 6.438 %) Storing new data : 0.000 s ( 0.829 %) Checking convergence : 0.000 s ( 0.895 %) Final printing : 0.001 s (13.247 %) Total time : 0.005 s Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Time for energy+gradient : 27.034 s Time for complete geometry iter : 27.737 s ************************************************************* * GEOMETRY OPTIMIZATION CYCLE 10 * ************************************************************* --------------------------------- CARTESIAN COORDINATES (ANGSTROEM) --------------------------------- N 1.538476 0.645938 -0.082484 C 1.687257 -0.743214 -0.145811 N 0.542624 -1.511726 -0.109061 C 0.324930 1.349288 0.075265 C -0.795186 0.470232 0.121641 C -0.677178 -0.901070 0.034336 N -2.151788 0.709638 0.267678 C -2.743000 -0.498491 0.253784 N -1.884403 -1.507774 0.118657 C 0.667824 -2.965484 -0.197932 O 2.796881 -1.257691 -0.227314 O 0.298279 2.574220 0.167166 C -2.818695 1.998281 0.402779 C 2.778732 1.424346 -0.145659 H -3.812036 -0.609741 0.349235 H 1.346427 -3.222207 -1.007585 H -0.317020 -3.377310 -0.394741 H 1.053051 -3.379073 0.735066 H -2.652089 2.603105 -0.487054 H -2.436547 2.527985 1.273340 H -3.883956 1.816966 0.524946 H 3.414176 1.029709 -0.933421 H 3.314022 1.371148 0.803487 H 2.517817 2.455625 -0.355020 ---------------------------- CARTESIAN COORDINATES (A.U.) ---------------------------- NO LB ZA FRAG MASS X Y Z 0 N 7.0000 0 14.007 2.907299 1.220646 -0.155872 1 C 6.0000 0 12.011 3.188454 -1.404471 -0.275542 2 N 7.0000 0 14.007 1.025410 -2.856748 -0.206095 3 C 6.0000 0 12.011 0.614029 2.549785 0.142231 4 C 6.0000 0 12.011 -1.502683 0.888610 0.229869 5 C 6.0000 0 12.011 -1.279680 -1.702775 0.064886 6 N 7.0000 0 14.007 -4.066290 1.341021 0.505838 7 C 6.0000 0 12.011 -5.183518 -0.942012 0.479582 8 N 7.0000 0 14.007 -3.561005 -2.849281 0.224230 9 C 6.0000 0 12.011 1.262004 -5.603952 -0.374038 10 O 8.0000 0 15.999 5.285340 -2.376691 -0.429561 11 O 8.0000 0 15.999 0.563665 4.864571 0.315899 12 C 6.0000 0 12.011 -5.326561 3.776203 0.761142 13 C 6.0000 0 12.011 5.251042 2.691623 -0.275256 14 H 1.0000 0 1.008 -7.203704 -1.152243 0.659959 15 H 1.0000 0 1.008 2.544378 -6.089089 -1.904060 16 H 1.0000 0 1.008 -0.599081 -6.382190 -0.745953 17 H 1.0000 0 1.008 1.989978 -6.385523 1.389073 18 H 1.0000 0 1.008 -5.011722 4.919156 -0.920398 19 H 1.0000 0 1.008 -4.604407 4.777200 2.406264 20 H 1.0000 0 1.008 -7.339613 3.433568 0.992005 21 H 1.0000 0 1.008 6.451858 1.945867 -1.763909 22 H 1.0000 0 1.008 6.262593 2.591094 1.518371 23 H 1.0000 0 1.008 4.757985 4.640459 -0.670891 -------------------------------- INTERNAL COORDINATES (ANGSTROEM) -------------------------------- N 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 1.398531052686 0.00000000 0.00000000 N 2 1 0 1.379183378280 117.64469953 0.00000000 C 1 2 3 1.411481610925 126.26283120 2.96891236 C 4 1 2 1.424622600159 111.84871594 357.94918383 C 3 2 1 1.371633691773 119.52311914 357.69989071 N 5 4 1 1.385283980275 131.81820245 179.71332629 C 7 5 4 1.345102072832 105.90944948 180.56796751 N 8 7 5 1.331953649234 113.47229667 0.37159590 C 3 2 1 1.461842917390 118.77951550 178.91225216 O 2 1 3 1.225803864573 121.07785235 180.19850320 O 4 1 2 1.228663614055 121.58762973 177.41031186 C 7 5 4 1.457263716338 127.64481134 0.85743891 C 1 2 3 1.465654422605 115.82109163 180.91931378 H 8 7 5 1.079039347063 121.81260431 180.11865951 H 10 3 2 1.087173960473 109.48541403 313.32045185 H 10 3 2 1.085473286113 108.09638685 193.52187259 H 10 3 2 1.090844372786 110.81167850 73.69007915 H 13 7 5 1.088748298456 110.20873236 61.81259389 H 13 7 5 1.088347165469 110.11191595 301.22390758 H 13 7 5 1.087465326266 108.13606978 181.51317722 H 14 1 2 1.086322510764 109.46998216 44.90679300 H 14 1 2 1.090983255113 110.59722089 284.74539967 H 14 1 2 1.084179466196 108.05095451 165.00772370 --------------------------- INTERNAL COORDINATES (A.U.) --------------------------- N 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 2.642840679360 0.00000000 0.00000000 N 2 1 0 2.606278873406 117.64469953 0.00000000 C 1 2 3 2.667313687715 126.26283120 2.96891236 C 4 1 2 2.692146558495 111.84871594 357.94918383 C 3 2 1 2.592012033511 119.52311914 357.69989071 N 5 4 1 2.617807340428 131.81820245 179.71332629 C 7 5 4 2.541874539822 105.90944948 180.56796751 N 8 7 5 2.517027620130 113.47229667 0.37159590 C 3 2 1 2.762482764679 118.77951550 178.91225216 O 2 1 3 2.316433597945 121.07785235 180.19850320 O 4 1 2 2.321837741277 121.58762973 177.41031186 C 7 5 4 2.753829328780 127.64481134 0.85743891 C 1 2 3 2.769685465695 115.82109163 180.91931378 H 8 7 5 2.039088853675 121.81260431 180.11865951 H 10 3 2 2.054461045225 109.48541403 313.32045185 H 10 3 2 2.051247236441 108.09638685 193.52187259 H 10 3 2 2.061397119295 110.81167850 73.69007915 H 13 7 5 2.057436112854 110.20873236 61.81259389 H 13 7 5 2.056678081366 110.11191595 301.22390758 H 13 7 5 2.055011646778 108.13606978 181.51317722 H 14 1 2 2.052852038458 109.46998216 44.90679300 H 14 1 2 2.061659568858 110.59722089 284.74539967 H 14 1 2 2.048802271131 108.05095451 165.00772370 Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified ************************************************************ * Program running with 40 parallel MPI-processes * * working on a common directory * ************************************************************ ------------------------------------------------------------------------------ ___ / \ - 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 ... 24 Number of basis functions ... 494 Number of shells ... 194 Maximum angular momentum ... 3 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 ... 796 # of shells in Aux-J ... 260 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 = 194 => 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 ... 18915 Shell pairs after pre-screening ... 15705 Total number of primitive shell pairs ... 58308 Primitive shell pairs kept ... 34023 la=0 lb=0: 3957 shell pairs la=1 lb=0: 4382 shell pairs la=1 lb=1: 1230 shell pairs la=2 lb=0: 2317 shell pairs la=2 lb=1: 1290 shell pairs la=2 lb=2: 363 shell pairs la=3 lb=0: 1105 shell pairs la=3 lb=1: 628 shell pairs la=3 lb=2: 343 shell pairs la=3 lb=3: 90 shell pairs Checking whether 4 symmetric matrices of dimension 494 fit in memory :Max Core in MB = 4096.00 MB in use = 24.80 MB left = 4071.20 MB needed = 3.73 Data fit in memory = YES Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.0 sec) Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 929.578561970305 Eh Diagonalization of the overlap matrix: Smallest eigenvalue ... 3.779e-05 Time for diagonalization ... 0.038 sec Threshold for overlap eigenvalues ... 1.000e-07 Number of eigenvalues below threshold ... 0 Time for construction of square roots ... 0.023 sec Total time needed ... 0.064 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 ... 116086 Total number of batches ... 1825 Average number of points per batch ... 63 Average number of grid points per atom ... 4837 -------------------- COSX GRID GENERATION -------------------- GRIDX 1 ------- General Integration Accuracy IntAcc ... 3.816 Radial Grid Type RadialGrid ... OptM3 with GC (2021) Angular Grid (max. ang.) AngularGrid ... 1 (Lebedev-50) 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 ... on Rotationally invariant grid construction ... off Angular grids for H and He will be reduced by one unit Total number of grid points ... 14815 Total number of batches ... 130 Average number of points per batch ... 113 Average number of grid points per atom ... 617 UseSFitting ... on GRIDX 2 ------- General Integration Accuracy IntAcc ... 4.020 Radial Grid Type RadialGrid ... OptM3 with GC (2021) Angular Grid (max. ang.) AngularGrid ... 2 (Lebedev-110) 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 ... on Rotationally invariant grid construction ... off Angular grids for H and He will be reduced by one unit Total number of grid points ... 32406 Total number of batches ... 266 Average number of points per batch ... 121 Average number of grid points per atom ... 1350 UseSFitting ... on GRIDX 3 ------- General Integration Accuracy IntAcc ... 4.338 Radial Grid Type RadialGrid ... OptM3 with GC (2021) Angular Grid (max. ang.) AngularGrid ... 3 (Lebedev-194) 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 ... on Rotationally invariant grid construction ... off Angular grids for H and He will be reduced by one unit Total number of grid points ... 71200 Total number of batches ... 568 Average number of points per batch ... 125 Average number of grid points per atom ... 2967 UseSFitting ... on Grids setup in 1.4 sec Initializing property integral containers ... done ( 0.0 sec) SHARK setup successfully completed in 1.8 seconds Maximum memory used throughout the entire STARTUP-calculation: 44.9 MB Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified ************************************************************ * Program running with 40 parallel MPI-processes * * working on a common directory * ************************************************************ Occupation numbers will be reassigned to an Aufbau configuration **** ENERGY FILE WAS UPDATED (caffeine_opt_cpcm_wat.en.tmp) **** Finished Guess after 0.8 sec Maximum memory used throughout the entire GUESS-calculation: 33.9 MB Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified ************************************************************ * Program running with 40 parallel MPI-processes * * working on a common directory * ************************************************************ -------------------- CPCM SOLVATION MODEL -------------------- CPCM parameters: Epsilon ... 80.1510 Refrac ... 1.3328 Rsolv ... 1.3000 Surface type ... GAUSSIAN VDW Discretization scheme ... Constant charge density Threshold for H atoms ... 5.0000 (charges/Ang^2) Threshold for non-H atoms ... 5.0000 (charges/Ang^2) Epsilon function type ... CPCM Solvent: ... WATER Radii: Scheme ... Element-dependent radii Radius for N used is 3.5149 Bohr (= 1.8600 Ang.) Radius for C used is 3.8550 Bohr (= 2.0400 Ang.) Radius for O used is 3.4469 Bohr (= 1.8240 Ang.) Radius for H used is 2.4944 Bohr (= 1.3200 Ang.) Calculating surface ... done! ( 0.0s) Cavity surface points ... 2079 Cavity Volume ... 1478.6921 Cavity Surface-area ... 792.6351 Calculating surface distance matrix ... done! ( 0.1s) Performing Cholesky decomposition & store ... done! ( 0.2s) Overall time for CPCM initialization ... 0.3s ----------------------------------------D-I-I-S-------------------------------------------- Iteration Energy (Eh) Delta-E RMSDP MaxDP DIISErr Damp Time(sec) ------------------------------------------------------------------------------------------- *** Starting incremental Fock matrix formation *** 1 -680.2795537047330754 0.00e+00 3.22e-04 2.10e-03 1.74e-02 0.700 1.6 2 -680.2800202192773895 -4.67e-04 3.04e-04 1.99e-03 1.36e-02 0.700 1.3 ***Turning on AO-DIIS*** 3 -680.2803846881887466 -3.64e-04 2.49e-04 1.66e-03 1.01e-02 0.700 1.0 4 -680.2806529889631975 -2.68e-04 6.30e-04 4.17e-03 7.25e-03 0.000 1.3 *** Initializing SOSCF *** ---------------------------------------S-O-S-C-F-------------------------------------- Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec) -------------------------------------------------------------------------------------- 5 -680.2813216738146593 -6.69e-04 3.58e-05 2.37e-04 2.13e-04 1.1 *** Restarting incremental Fock matrix formation *** 6 -680.2813226312354118 -9.57e-07 2.91e-05 1.70e-04 3.70e-05 1.6 7 -680.2813227538996443 -1.23e-07 1.52e-05 8.59e-05 2.68e-05 1.1 8 -680.2813227321788645 2.17e-08 1.03e-05 5.67e-05 3.43e-05 1.3 9 -680.2813227788097947 -4.66e-08 3.05e-06 2.93e-05 2.26e-06 1.0 *** Gradient check signals convergence *** ***************************************************** * SUCCESS * * SCF CONVERGED AFTER 9 CYCLES * ***************************************************** Recomputing exchange energy using gridx3 ... done ( 1.930 sec) Old exchange energy : -17.613225142 Eh New exchange energy : -17.613217736 Eh Exchange energy change after final integration : 0.000007406 Eh Total energy after final integration : -680.281315377 Eh **** ENERGY FILE WAS UPDATED (caffeine_opt_cpcm_wat.en.tmp) **** ---------------- TOTAL SCF ENERGY ---------------- Total Energy : -680.28131537717161 Eh -18511.39569 eV Components: Nuclear Repulsion : 929.57856197030526 Eh 25295.11865 eV Electronic Energy : -1609.83678538874415 Eh -43805.88598 eV One Electron Energy: -2769.88353619138979 Eh -75372.36288 eV Two Electron Energy: 1160.04675080264565 Eh 31566.47690 eV CPCM Dielectric : -0.02309936477447 Eh -0.62857 eV Virial components: Potential Energy : -1357.61359343644608 Eh -36942.54400 eV Kinetic Energy : 677.33227805927436 Eh 18431.14831 eV Virial Ratio : 2.00435390046130 DFT components: N(Alpha) : 51.000011238403 electrons N(Beta) : 51.000011238403 electrons N(Total) : 102.000022476807 electrons E(X) : -70.078009099773 Eh E(C) : -4.158255348750 Eh E(XC) : -74.236264448523 Eh CPCM Solvation Model Properties: Surface-charge : -0.02531347436097 Corrected charge : 0.00000000000000 Outlying charge corr. : 0.00004144764021 Eh 0.00113 eV Free-energy (cav+disp) : This term is not implemented in the current solvation scheme --------------- SCF CONVERGENCE --------------- Last Energy change ... 4.6631e-08 Tolerance : 1.0000e-08 Last MAX-Density change ... 2.9266e-05 Tolerance : 1.0000e-07 Last RMS-Density change ... 3.0518e-06 Tolerance : 5.0000e-09 Last DIIS Error ... 2.1318e-04 Tolerance : 5.0000e-07 Last Orbital Gradient ... 2.2575e-06 Tolerance : 1.0000e-05 Last Orbital Rotation ... 1.0394e-05 Tolerance : 1.0000e-05 Total SCF time: 0 days 0 hours 0 min 15 sec Finished LeanSCF after 15.6 sec Maximum memory used throughout the entire LEANSCF-calculation: 53.8 MB ------------------------- -------------------- FINAL SINGLE POINT ENERGY -680.281315377172 ------------------------- -------------------- Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified ************************************************************ * Program running with 40 parallel MPI-processes * * working on a common directory * ************************************************************ ------------------------------------------------------------------------------ ORCA SCF GRADIENT CALCULATION ------------------------------------------------------------------------------ Nuc. rep. gradient (SHARK) ... done ( 0.0 sec) HCore & Overlap gradient (SHARK) ... done ( 0.1 sec) Split-RIJ-J gradient (SHARK) ... done ( 0.4 sec) done ( 5.7 sec) XC gradient ... done ( 0.8 sec) CPCM gradient ... done ( 0.8 sec) ------------------ CARTESIAN GRADIENT ------------------ 1 N : 0.000399267 0.000180346 0.000464489 2 C : -0.000395444 0.000395857 -0.001309871 3 N : -0.000061163 -0.000668751 0.000725241 4 C : -0.000035970 0.000025196 -0.001110800 5 C : -0.000426638 -0.000441038 0.000228999 6 C : 0.000094693 0.000062039 -0.000210103 7 N : 0.000206335 0.000444512 0.000325979 8 C : -0.000262360 0.000160462 -0.000555090 9 N : 0.000201404 0.000178085 0.000514506 10 C : 0.000163324 0.000870362 -0.000238658 11 O : 0.000247557 -0.000267605 0.000433771 12 O : 0.000036391 0.000015168 0.000488388 13 C : 0.000420224 -0.000718954 0.000018127 14 C : -0.000484580 -0.000358515 -0.000074293 15 H : 0.000058676 -0.000249833 -0.000035539 16 H : 0.000085787 0.000061815 0.000135910 17 H : -0.000043573 -0.000046523 0.000068763 18 H : -0.000171670 -0.000347878 -0.000013437 19 H : -0.000112557 0.000130852 0.000064069 20 H : -0.000036163 0.000186770 -0.000064867 21 H : -0.000003454 0.000120462 0.000034235 22 H : -0.000001403 0.000044655 0.000109876 23 H : -0.000048320 0.000213498 0.000136012 24 H : 0.000169637 0.000009018 -0.000135707 Difference to translation invariance: : 0.0000000000 -0.0000000000 -0.0000000000 Difference to rotation invariance: : -0.0005227353 -0.0000540076 0.0004298099 Norm of the Cartesian gradient ... 0.0030265984 RMS gradient ... 0.0003566880 MAX gradient ... 0.0013098707 ------- TIMINGS ------- Total SCF gradient time .... 7.784 sec Densities .... 0.004 sec ( 0.1%) One electron gradient .... 0.093 sec ( 1.2%) RI-J Coulomb gradient .... 0.414 sec ( 5.3%) COSX gradient .... 5.654 sec ( 72.6%) XC gradient .... 0.829 sec ( 10.7%) CPCM gradient .... 0.782 sec ( 10.0%) A-Matrix (El+Nuc) .... 0.006 sec ( 0.1%) Potential .... 0.776 sec ( 10.0%) Maximum memory used throughout the entire SCFGRAD-calculation: 64.5 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 .... 24 Number of internal coordinates .... 119 Current Energy .... -680.281315377 Eh Current gradient norm .... 0.003026598 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 .... 0.965252006 Lowest eigenvalues of augmented Hessian: -0.000106059 0.000859871 0.006910574 0.013104157 0.014055987 Length of the computed step .... 0.270728066 The final length of the internal step .... 0.270728066 Converting the step to Cartesian space: Initial RMS(Int)= 0.0248176011 Transforming coordinates: Iter 0: RMS(Cart)= 0.0483176246 RMS(Int)= 0.9968240154 Iter 5: RMS(Cart)= 0.0000000746 RMS(Int)= 0.0000000549 done Storing new coordinates .... done The predicted energy change is .... -0.000056916 Previously predicted energy change .... -0.000057849 Actually observed energy change .... -0.000070325 Ratio of predicted to observed change .... 1.215669842 New trust radius .... 0.700000000 .--------------------. ----------------------|Geometry convergence|------------------------- Item value Tolerance Converged --------------------------------------------------------------------- Energy change -0.0000703248 0.0000050000 NO RMS gradient 0.0001636144 0.0001000000 NO MAX gradient 0.0005273627 0.0003000000 NO RMS step 0.0248176011 0.0020000000 NO MAX step 0.0869644619 0.0040000000 NO ------------------------------------------------------------------------- ........................................................ Max(Bonds) 0.0014 Max(Angles) 0.23 Max(Dihed) 4.98 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) 1.3985 0.000017 -0.0008 1.3977 2. B(N 2,C 1) 1.3792 0.000031 -0.0003 1.3789 3. B(C 3,N 0) 1.4115 -0.000084 0.0003 1.4118 4. B(C 4,C 3) 1.4246 0.000053 -0.0001 1.4245 5. B(C 5,C 4) 1.3791 -0.000226 0.0005 1.3797 6. B(C 5,N 2) 1.3716 -0.000114 -0.0000 1.3716 7. B(N 6,C 4) 1.3853 -0.000285 0.0014 1.3867 8. B(C 7,N 6) 1.3451 0.000140 -0.0006 1.3445 9. B(N 8,C 7) 1.3320 -0.000013 0.0002 1.3321 10. B(N 8,C 5) 1.3537 -0.000204 0.0006 1.3544 11. B(C 9,N 2) 1.4618 -0.000527 0.0005 1.4623 12. B(O 10,C 1) 1.2258 0.000308 0.0005 1.2263 13. B(O 11,C 3) 1.2287 0.000051 0.0003 1.2290 14. B(C 12,N 6) 1.4573 -0.000360 0.0000 1.4573 15. B(C 13,N 0) 1.4657 -0.000360 0.0007 1.4663 16. B(H 14,C 7) 1.0790 -0.000035 0.0002 1.0792 17. B(H 15,C 9) 1.0872 -0.000058 0.0005 1.0877 18. B(H 16,C 9) 1.0855 0.000050 -0.0001 1.0854 19. B(H 17,C 9) 1.0908 0.000051 -0.0002 1.0906 20. B(H 18,C 12) 1.0887 0.000000 0.0006 1.0893 21. B(H 19,C 12) 1.0883 0.000033 -0.0005 1.0879 22. B(H 20,C 12) 1.0875 -0.000015 0.0001 1.0876 23. B(H 21,C 13) 1.0863 -0.000098 0.0009 1.0872 24. B(H 22,C 13) 1.0910 0.000089 -0.0004 1.0906 25. B(H 23,C 13) 1.0842 -0.000010 -0.0002 1.0840 26. A(C 3,N 0,C 13) 117.89 -0.000045 0.14 118.03 27. A(C 1,N 0,C 13) 115.82 0.000140 -0.23 115.60 28. A(C 1,N 0,C 3) 126.26 -0.000096 0.11 126.37 29. A(N 0,C 1,N 2) 117.64 0.000053 -0.02 117.62 30. A(N 0,C 1,O 10) 121.08 0.000132 -0.05 121.03 31. A(N 2,C 1,O 10) 121.28 -0.000186 0.09 121.36 32. A(C 1,N 2,C 9) 118.78 0.000005 -0.20 118.58 33. A(C 1,N 2,C 5) 119.52 -0.000052 0.05 119.57 34. A(C 5,N 2,C 9) 121.69 0.000049 0.05 121.74 35. A(N 0,C 3,C 4) 111.85 0.000038 -0.10 111.74 36. A(N 0,C 3,O 11) 121.59 -0.000015 0.11 121.70 37. A(C 4,C 3,O 11) 126.56 -0.000028 -0.01 126.55 38. A(C 3,C 4,N 6) 131.82 -0.000210 -0.02 131.80 39. A(C 3,C 4,C 5) 122.97 -0.000004 0.07 123.04 40. A(C 5,C 4,N 6) 105.21 0.000214 -0.05 105.15 41. A(N 2,C 5,C 4) 121.69 0.000068 -0.07 121.63 42. A(C 4,C 5,N 8) 111.43 -0.000102 0.03 111.46 43. A(N 2,C 5,N 8) 126.87 0.000034 0.01 126.89 44. A(C 7,N 6,C 12) 126.45 0.000171 -0.04 126.41 45. A(C 4,N 6,C 12) 127.64 -0.000084 0.05 127.69 46. A(C 4,N 6,C 7) 105.91 -0.000087 -0.01 105.90 47. A(N 8,C 7,H 14) 124.71 -0.000187 -0.08 124.63 48. A(N 6,C 7,H 14) 121.81 0.000328 0.00 121.82 49. A(N 6,C 7,N 8) 113.47 -0.000142 0.07 113.55 50. A(C 5,N 8,C 7) 103.98 0.000116 -0.05 103.93 51. A(H 15,C 9,H 17) 109.09 -0.000107 -0.05 109.03 52. A(N 2,C 9,H 17) 110.81 0.000505 -0.09 110.72 53. A(H 15,C 9,H 16) 109.98 0.000075 -0.07 109.91 54. A(N 2,C 9,H 16) 108.10 -0.000065 -0.03 108.07 55. A(H 16,C 9,H 17) 109.37 -0.000290 0.05 109.42 56. A(N 2,C 9,H 15) 109.49 -0.000117 0.19 109.67 57. A(H 19,C 12,H 20) 109.59 -0.000153 0.07 109.65 58. A(H 18,C 12,H 20) 109.53 -0.000130 -0.04 109.49 59. A(N 6,C 12,H 20) 108.14 0.000114 -0.05 108.08 60. A(H 18,C 12,H 19) 109.25 -0.000215 0.02 109.27 61. A(N 6,C 12,H 19) 110.11 0.000172 -0.07 110.04 62. A(N 6,C 12,H 18) 110.21 0.000213 0.08 110.28 63. A(H 21,C 13,H 23) 110.26 -0.000183 -0.10 110.17 64. A(N 0,C 13,H 23) 108.05 0.000202 -0.14 107.91 65. A(H 21,C 13,H 22) 109.04 0.000013 -0.07 108.97 66. A(N 0,C 13,H 22) 110.60 0.000033 -0.00 110.59 67. A(H 22,C 13,H 23) 109.42 -0.000096 0.11 109.53 68. A(N 0,C 13,H 21) 109.47 0.000029 0.20 109.67 69. D(N 2,C 1,N 0,C 13) -179.08 -0.000229 0.11 -178.97 70. D(O 10,C 1,N 0,C 3) -176.83 0.000158 -0.17 -177.00 71. D(O 10,C 1,N 0,C 13) 1.12 0.000116 0.15 1.26 72. D(N 2,C 1,N 0,C 3) 2.97 -0.000187 -0.21 2.76 73. D(C 5,N 2,C 1,O 10) 177.50 -0.000270 0.20 177.70 74. D(C 5,N 2,C 1,N 0) -2.30 0.000075 0.24 -2.06 75. D(C 9,N 2,C 1,N 0) 178.91 -0.000009 0.57 179.48 76. D(C 9,N 2,C 1,O 10) -1.29 -0.000354 0.53 -0.76 77. D(O 11,C 3,N 0,C 13) -0.50 -0.000182 -0.12 -0.63 78. D(O 11,C 3,N 0,C 1) 177.41 -0.000221 0.19 177.60 79. D(C 4,C 3,N 0,C 1) -2.05 0.000218 0.08 -1.97 80. D(C 4,C 3,N 0,C 13) -179.96 0.000257 -0.23 -180.19 81. D(N 6,C 4,C 3,N 0) 179.71 -0.000233 0.08 179.79 82. D(C 5,C 4,C 3,O 11) -178.81 0.000313 -0.10 -178.91 83. D(C 5,C 4,C 3,N 0) 0.62 -0.000152 0.01 0.63 84. D(N 6,C 4,C 3,O 11) 0.28 0.000231 -0.04 0.24 85. D(N 8,C 5,C 4,N 6) 0.02 0.000040 0.15 0.17 86. D(N 8,C 5,C 4,C 3) 179.31 -0.000026 0.20 179.52 87. D(N 2,C 5,C 4,C 3) -0.23 0.000071 0.02 -0.21 88. D(N 8,C 5,N 2,C 9) 0.37 0.000173 -0.71 -0.34 89. D(N 2,C 5,C 4,N 6) -179.52 0.000137 -0.03 -179.56 90. D(N 8,C 5,N 2,C 1) -178.39 0.000087 -0.37 -178.75 91. D(C 4,C 5,N 2,C 9) 179.83 0.000060 -0.48 179.35 92. D(C 4,C 5,N 2,C 1) 1.08 -0.000026 -0.14 0.94 93. D(C 12,N 6,C 4,C 5) -179.93 -0.000108 0.65 -179.28 94. D(C 12,N 6,C 4,C 3) 0.86 -0.000036 0.59 1.45 95. D(C 7,N 6,C 4,C 5) -0.22 -0.000162 0.10 -0.12 96. D(C 7,N 6,C 4,C 3) -179.43 -0.000090 0.04 -179.39 97. D(H 14,C 7,N 6,C 4) -179.88 0.000040 -0.00 -179.88 98. D(N 8,C 7,N 6,C 12) -179.91 0.000187 -0.86 -180.77 99. D(N 8,C 7,N 6,C 4) 0.37 0.000241 -0.31 0.06 100. D(H 14,C 7,N 6,C 12) -0.17 -0.000014 -0.55 -0.71 101. D(C 5,N 8,C 7,H 14) 179.91 -0.000006 0.13 180.04 102. D(C 5,N 8,C 7,N 6) -0.35 -0.000212 0.41 0.06 103. D(C 7,N 8,C 5,C 4) 0.20 0.000099 -0.36 -0.17 104. D(C 7,N 8,C 5,N 2) 179.71 -0.000003 -0.17 179.54 105. D(H 17,C 9,N 2,C 1) 73.69 0.000220 -3.53 70.16 106. D(H 16,C 9,N 2,C 5) 14.76 0.000040 -3.20 11.56 107. D(H 16,C 9,N 2,C 1) -166.48 0.000125 -3.54 -170.02 108. D(H 15,C 9,N 2,C 5) 134.56 0.000025 -3.19 131.37 109. D(H 15,C 9,N 2,C 1) -46.68 0.000109 -3.53 -50.21 110. D(H 20,C 12,N 6,C 4) -178.49 0.000045 3.28 -175.20 111. D(H 19,C 12,N 6,C 7) 121.57 0.000095 3.95 125.52 112. D(H 19,C 12,N 6,C 4) -58.78 0.000029 3.29 -55.49 113. D(H 18,C 12,N 6,C 7) -117.84 0.000074 3.99 -113.86 114. D(H 18,C 12,N 6,C 4) 61.81 0.000009 3.32 65.13 115. D(H 23,C 13,N 0,C 1) 165.01 -0.000191 4.61 169.61 116. D(H 22,C 13,N 0,C 3) 102.88 -0.000203 4.94 107.82 117. D(H 22,C 13,N 0,C 1) -75.25 -0.000163 4.65 -70.61 118. D(H 21,C 13,N 0,C 3) -136.96 -0.000147 4.98 -131.98 119. D(H 21,C 13,N 0,C 1) 44.91 -0.000107 4.69 49.59 ---------------------------------------------------------------------------- Geometry step timings: Preparation and reading OPT file: 0.000 s ( 0.618 %) Internal coordinates : 0.000 s ( 0.662 %) B/P matrices and projection : 0.002 s (38.769 %) Hessian update/contruction : 0.001 s (11.650 %) Making the step : 0.001 s (29.744 %) Converting the step to Cartesian: 0.000 s ( 3.795 %) Storing new data : 0.000 s ( 0.838 %) Checking convergence : 0.000 s ( 0.861 %) Final printing : 0.001 s (13.063 %) Total time : 0.005 s Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Time for energy+gradient : 28.095 s Time for complete geometry iter : 28.844 s ************************************************************* * GEOMETRY OPTIMIZATION CYCLE 11 * ************************************************************* --------------------------------- CARTESIAN COORDINATES (ANGSTROEM) --------------------------------- N 1.538193 0.645475 -0.073140 C 1.686882 -0.742578 -0.142562 N 0.541951 -1.510185 -0.109378 C 0.325084 1.350634 0.083278 C -0.795096 0.471508 0.122964 C -0.678358 -0.900129 0.031585 N -2.153632 0.711007 0.264457 C -2.744429 -0.496677 0.246053 N -1.887093 -1.506543 0.105412 C 0.670876 -2.964442 -0.192337 O 2.797397 -1.256065 -0.225477 O 0.297752 2.575672 0.177513 C -2.823001 1.999495 0.388498 C 2.781959 1.419623 -0.135534 H -3.813971 -0.608345 0.337544 H 1.305003 -3.228336 -1.035717 H -0.320996 -3.382955 -0.330400 H 1.109713 -3.365757 0.721909 H -2.705530 2.575886 -0.528342 H -2.402483 2.559454 1.220981 H -3.879608 1.815040 0.568296 H 3.381065 1.082493 -0.977795 H 3.358114 1.294413 0.781898 H 2.518807 2.464014 -0.258406 ---------------------------- CARTESIAN COORDINATES (A.U.) ---------------------------- NO LB ZA FRAG MASS X Y Z 0 N 7.0000 0 14.007 2.906764 1.219771 -0.138215 1 C 6.0000 0 12.011 3.187745 -1.403269 -0.269404 2 N 7.0000 0 14.007 1.024139 -2.853837 -0.206695 3 C 6.0000 0 12.011 0.614320 2.552328 0.157372 4 C 6.0000 0 12.011 -1.502514 0.891020 0.232368 5 C 6.0000 0 12.011 -1.281910 -1.700997 0.059688 6 N 7.0000 0 14.007 -4.069774 1.343609 0.499751 7 C 6.0000 0 12.011 -5.186218 -0.938583 0.464974 8 N 7.0000 0 14.007 -3.566089 -2.846955 0.199200 9 C 6.0000 0 12.011 1.267773 -5.601984 -0.363463 10 O 8.0000 0 15.999 5.286314 -2.373619 -0.426090 11 O 8.0000 0 15.999 0.562671 4.867315 0.335452 12 C 6.0000 0 12.011 -5.334699 3.778498 0.734154 13 C 6.0000 0 12.011 5.257141 2.682698 -0.256122 14 H 1.0000 0 1.008 -7.207361 -1.149606 0.637866 15 H 1.0000 0 1.008 2.466098 -6.100670 -1.957221 16 H 1.0000 0 1.008 -0.606594 -6.392858 -0.624365 17 H 1.0000 0 1.008 2.097053 -6.360359 1.364210 18 H 1.0000 0 1.008 -5.112710 4.867720 -0.998422 19 H 1.0000 0 1.008 -4.540034 4.836666 2.307320 20 H 1.0000 0 1.008 -7.331396 3.429929 1.073924 21 H 1.0000 0 1.008 6.389286 2.045615 -1.847765 22 H 1.0000 0 1.008 6.345915 2.446085 1.477573 23 H 1.0000 0 1.008 4.759855 4.656312 -0.488317 -------------------------------- INTERNAL COORDINATES (ANGSTROEM) -------------------------------- N 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 1.397719139080 0.00000000 0.00000000 N 2 1 0 1.378836049170 117.60205198 0.00000000 C 1 2 3 1.411860160018 126.36355893 2.75542009 C 4 1 2 1.424514521949 111.74735916 358.03442491 C 3 2 1 1.371565903603 119.58041009 357.93528631 N 5 4 1 1.386722420437 131.80767616 179.78046726 C 7 5 4 1.344574546843 105.89883222 180.61028107 N 8 7 5 1.332153937422 113.55043866 0.04552181 C 3 2 1 1.462315366171 118.62432810 179.47505265 O 2 1 3 1.226289845962 121.03296401 180.23547737 O 4 1 2 1.228961251027 121.69945056 177.60187779 C 7 5 4 1.457271878131 127.68966917 1.44959461 C 1 2 3 1.466339780977 115.59129079 181.02548123 H 8 7 5 1.079241485333 121.81776346 180.09994422 H 10 3 2 1.087679305509 109.67433123 309.79225521 H 10 3 2 1.085368528598 108.06623931 189.98358417 H 10 3 2 1.090631182023 110.72343171 70.16222072 H 13 7 5 1.089321777931 110.28374110 65.13663362 H 13 7 5 1.087850268422 110.04144891 304.51554299 H 13 7 5 1.087551999268 108.08161708 184.79770074 H 14 1 2 1.087192323057 109.67387413 49.59517611 H 14 1 2 1.090556351736 110.59193509 289.39444115 H 14 1 2 1.084020332379 107.91223269 169.61507484 --------------------------- INTERNAL COORDINATES (A.U.) --------------------------- N 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 2.641306385002 0.00000000 0.00000000 N 2 1 0 2.605622516510 117.60205198 0.00000000 C 1 2 3 2.668029041828 126.36355893 2.75542009 C 4 1 2 2.691942320277 111.74735916 358.03442491 C 3 2 1 2.591883932434 119.58041009 357.93528631 N 5 4 1 2.620525598395 131.80767616 179.78046726 C 7 5 4 2.540877660174 105.89883222 180.61028107 N 8 7 5 2.517406109952 113.55043866 0.04552181 C 3 2 1 2.763375563489 118.62432810 179.47505265 O 2 1 3 2.317351969677 121.03296401 180.23547737 O 4 1 2 2.322400193641 121.69945056 177.60187779 C 7 5 4 2.753844752333 127.68966917 1.44959461 C 1 2 3 2.770980605321 115.59129079 181.02548123 H 8 7 5 2.039470839645 121.81776346 180.09994422 H 10 3 2 2.055416008946 109.67433123 309.79225521 H 10 3 2 2.051049273428 108.06623931 189.98358417 H 10 3 2 2.060994247139 110.72343171 70.16222072 H 13 7 5 2.058519832005 110.28374110 65.13663362 H 13 7 5 2.055739082031 110.04144891 304.51554299 H 13 7 5 2.055175435014 108.08161708 184.79770074 H 14 1 2 2.054495745480 109.67387413 49.59517611 H 14 1 2 2.060852838390 110.59193509 289.39444115 H 14 1 2 2.048501551798 107.91223269 169.61507484 Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified ************************************************************ * Program running with 40 parallel MPI-processes * * working on a common directory * ************************************************************ ------------------------------------------------------------------------------ ___ / \ - 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 ... 24 Number of basis functions ... 494 Number of shells ... 194 Maximum angular momentum ... 3 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 ... 796 # of shells in Aux-J ... 260 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 = 194 => 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 ... 18915 Shell pairs after pre-screening ... 15698 Total number of primitive shell pairs ... 58308 Primitive shell pairs kept ... 33998 la=0 lb=0: 3954 shell pairs la=1 lb=0: 4378 shell pairs la=1 lb=1: 1230 shell pairs la=2 lb=0: 2317 shell pairs la=2 lb=1: 1290 shell pairs la=2 lb=2: 363 shell pairs la=3 lb=0: 1105 shell pairs la=3 lb=1: 628 shell pairs la=3 lb=2: 343 shell pairs la=3 lb=3: 90 shell pairs Checking whether 4 symmetric matrices of dimension 494 fit in memory :Max Core in MB = 4096.00 MB in use = 24.79 MB left = 4071.21 MB needed = 3.73 Data fit in memory = YES Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.0 sec) Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 929.441953866245 Eh Diagonalization of the overlap matrix: Smallest eigenvalue ... 3.839e-05 Time for diagonalization ... 0.038 sec Threshold for overlap eigenvalues ... 1.000e-07 Number of eigenvalues below threshold ... 0 Time for construction of square roots ... 0.023 sec Total time needed ... 0.064 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 ... 116075 Total number of batches ... 1825 Average number of points per batch ... 63 Average number of grid points per atom ... 4836 -------------------- COSX GRID GENERATION -------------------- GRIDX 1 ------- General Integration Accuracy IntAcc ... 3.816 Radial Grid Type RadialGrid ... OptM3 with GC (2021) Angular Grid (max. ang.) AngularGrid ... 1 (Lebedev-50) 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 ... on Rotationally invariant grid construction ... off Angular grids for H and He will be reduced by one unit Total number of grid points ... 14817 Total number of batches ... 130 Average number of points per batch ... 113 Average number of grid points per atom ... 617 UseSFitting ... on GRIDX 2 ------- General Integration Accuracy IntAcc ... 4.020 Radial Grid Type RadialGrid ... OptM3 with GC (2021) Angular Grid (max. ang.) AngularGrid ... 2 (Lebedev-110) 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 ... on Rotationally invariant grid construction ... off Angular grids for H and He will be reduced by one unit Total number of grid points ... 32431 Total number of batches ... 267 Average number of points per batch ... 121 Average number of grid points per atom ... 1351 UseSFitting ... on GRIDX 3 ------- General Integration Accuracy IntAcc ... 4.338 Radial Grid Type RadialGrid ... OptM3 with GC (2021) Angular Grid (max. ang.) AngularGrid ... 3 (Lebedev-194) 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 ... on Rotationally invariant grid construction ... off Angular grids for H and He will be reduced by one unit Total number of grid points ... 71206 Total number of batches ... 566 Average number of points per batch ... 125 Average number of grid points per atom ... 2967 UseSFitting ... on Grids setup in 1.5 sec Initializing property integral containers ... done ( 0.0 sec) SHARK setup successfully completed in 1.9 seconds Maximum memory used throughout the entire STARTUP-calculation: 44.9 MB Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified ************************************************************ * Program running with 40 parallel MPI-processes * * working on a common directory * ************************************************************ Occupation numbers will be reassigned to an Aufbau configuration **** ENERGY FILE WAS UPDATED (caffeine_opt_cpcm_wat.en.tmp) **** Finished Guess after 0.8 sec Maximum memory used throughout the entire GUESS-calculation: 33.8 MB Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified ************************************************************ * Program running with 40 parallel MPI-processes * * working on a common directory * ************************************************************ -------------------- CPCM SOLVATION MODEL -------------------- CPCM parameters: Epsilon ... 80.1510 Refrac ... 1.3328 Rsolv ... 1.3000 Surface type ... GAUSSIAN VDW Discretization scheme ... Constant charge density Threshold for H atoms ... 5.0000 (charges/Ang^2) Threshold for non-H atoms ... 5.0000 (charges/Ang^2) Epsilon function type ... CPCM Solvent: ... WATER Radii: Scheme ... Element-dependent radii Radius for N used is 3.5149 Bohr (= 1.8600 Ang.) Radius for C used is 3.8550 Bohr (= 2.0400 Ang.) Radius for O used is 3.4469 Bohr (= 1.8240 Ang.) Radius for H used is 2.4944 Bohr (= 1.3200 Ang.) Calculating surface ... done! ( 0.0s) Cavity surface points ... 2076 Cavity Volume ... 1478.7759 Cavity Surface-area ... 792.8366 Calculating surface distance matrix ... done! ( 0.0s) Performing Cholesky decomposition & store ... done! ( 0.1s) Overall time for CPCM initialization ... 0.1s ----------------------------------------D-I-I-S-------------------------------------------- Iteration Energy (Eh) Delta-E RMSDP MaxDP DIISErr Damp Time(sec) ------------------------------------------------------------------------------------------- *** Starting incremental Fock matrix formation *** 1 -680.2784234951491271 0.00e+00 4.00e-04 3.05e-03 2.47e-02 0.700 1.7 2 -680.2792038409193083 -7.80e-04 3.80e-04 2.89e-03 1.93e-02 0.700 1.4 ***Turning on AO-DIIS*** 3 -680.2798135705229470 -6.10e-04 3.14e-04 2.41e-03 1.43e-02 0.700 1.3 4 -680.2802624235280291 -4.49e-04 7.98e-04 6.04e-03 1.03e-02 0.000 1.1 *** Initializing SOSCF *** ---------------------------------------S-O-S-C-F-------------------------------------- Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec) -------------------------------------------------------------------------------------- 5 -680.2813809808951646 -1.12e-03 4.56e-05 3.32e-04 3.03e-04 1.4 *** Restarting incremental Fock matrix formation *** 6 -680.2813822380508100 -1.26e-06 3.57e-05 2.37e-04 4.48e-05 1.6 7 -680.2813824489614944 -2.11e-07 1.51e-05 9.00e-05 1.42e-05 1.2 8 -680.2813824307147570 1.82e-08 8.58e-06 6.29e-05 2.61e-05 1.1 9 -680.2813824720635694 -4.13e-08 2.32e-06 2.19e-05 1.44e-06 1.2 *** Gradient check signals convergence *** ***************************************************** * SUCCESS * * SCF CONVERGED AFTER 9 CYCLES * ***************************************************** Recomputing exchange energy using gridx3 ... done ( 1.896 sec) Old exchange energy : -17.612732913 Eh New exchange energy : -17.612731052 Eh Exchange energy change after final integration : 0.000001861 Eh Total energy after final integration : -680.281380616 Eh **** ENERGY FILE WAS UPDATED (caffeine_opt_cpcm_wat.en.tmp) **** ---------------- TOTAL SCF ENERGY ---------------- Total Energy : -680.28138061586446 Eh -18511.39747 eV Components: Nuclear Repulsion : 929.44195386624460 Eh 25291.40135 eV Electronic Energy : -1609.70024049912035 Eh -43802.17040 eV One Electron Energy: -2769.60994593552368 Eh -75364.91811 eV Two Electron Energy: 1159.90970543640333 Eh 31562.74770 eV CPCM Dielectric : -0.02309584439972 Eh -0.62847 eV Virial components: Potential Energy : -1357.60399834117766 Eh -36942.28290 eV Kinetic Energy : 677.32261772531319 Eh 18430.88544 eV Virial Ratio : 2.00436832140714 DFT components: N(Alpha) : 51.000035730610 electrons N(Beta) : 51.000035730610 electrons N(Total) : 102.000071461220 electrons E(X) : -70.076336713951 Eh E(C) : -4.158145263763 Eh E(XC) : -74.234481977714 Eh CPCM Solvation Model Properties: Surface-charge : -0.02532471113705 Corrected charge : 0.00000000000000 Outlying charge corr. : 0.00004148138918 Eh 0.00113 eV Free-energy (cav+disp) : This term is not implemented in the current solvation scheme --------------- SCF CONVERGENCE --------------- Last Energy change ... 4.1349e-08 Tolerance : 1.0000e-08 Last MAX-Density change ... 2.1871e-05 Tolerance : 1.0000e-07 Last RMS-Density change ... 2.3217e-06 Tolerance : 5.0000e-09 Last DIIS Error ... 3.0334e-04 Tolerance : 5.0000e-07 Last Orbital Gradient ... 1.4379e-06 Tolerance : 1.0000e-05 Last Orbital Rotation ... 5.6181e-06 Tolerance : 1.0000e-05 Total SCF time: 0 days 0 hours 0 min 15 sec Finished LeanSCF after 16.1 sec Maximum memory used throughout the entire LEANSCF-calculation: 53.8 MB ------------------------- -------------------- FINAL SINGLE POINT ENERGY -680.281380615864 ------------------------- -------------------- Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified ************************************************************ * Program running with 40 parallel MPI-processes * * working on a common directory * ************************************************************ ------------------------------------------------------------------------------ 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 ( 0.5 sec) done ( 5.9 sec) XC gradient ... done ( 0.9 sec) CPCM gradient ... done ( 0.8 sec) ------------------ CARTESIAN GRADIENT ------------------ 1 N : -0.000605473 -0.000648777 0.000357158 2 C : -0.000462508 0.000336543 -0.001234977 3 N : -0.000377564 0.000312932 0.000405333 4 C : 0.000094862 -0.000034637 -0.000906542 5 C : 0.000717103 -0.000224363 0.000166643 6 C : 0.000223806 -0.000218584 0.000359430 7 N : -0.000876475 0.000495280 -0.000007402 8 C : 0.000164288 0.000608910 0.000355346 9 N : -0.000380791 -0.000427166 -0.000491476 10 C : 0.000250356 0.000836322 -0.000131969 11 O : 0.001029456 -0.000405916 0.000480687 12 O : -0.000026639 0.000521979 0.000562119 13 C : 0.000519469 -0.000648435 0.000047393 14 C : -0.000284848 -0.000380650 -0.000066783 15 H : -0.000043384 -0.000323171 -0.000038864 16 H : 0.000108126 -0.000025961 0.000134240 17 H : -0.000059322 -0.000070365 0.000089970 18 H : -0.000134527 -0.000453495 0.000005186 19 H : -0.000255364 0.000178301 -0.000073036 20 H : 0.000044058 0.000180688 -0.000139435 21 H : -0.000018305 -0.000021443 0.000066764 22 H : 0.000071869 0.000092547 0.000066071 23 H : 0.000163752 0.000306737 0.000089331 24 H : 0.000138055 0.000012725 -0.000095186 Difference to translation invariance: : 0.0000000000 -0.0000000000 -0.0000000000 Difference to rotation invariance: : -0.0003842852 0.0000575839 0.0003136112 Norm of the Cartesian gradient ... 0.0033753541 RMS gradient ... 0.0003977893 MAX gradient ... 0.0012349772 ------- TIMINGS ------- Total SCF gradient time .... 8.430 sec Densities .... 0.004 sec ( 0.0%) One electron gradient .... 0.279 sec ( 3.3%) RI-J Coulomb gradient .... 0.518 sec ( 6.1%) COSX gradient .... 5.918 sec ( 70.2%) XC gradient .... 0.877 sec ( 10.4%) CPCM gradient .... 0.825 sec ( 9.8%) A-Matrix (El+Nuc) .... 0.022 sec ( 0.3%) Potential .... 0.802 sec ( 9.5%) Maximum memory used throughout the entire SCFGRAD-calculation: 64.4 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 .... 24 Number of internal coordinates .... 119 Current Energy .... -680.281380616 Eh Current gradient norm .... 0.003375354 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 .... 0.991111513 Lowest eigenvalues of augmented Hessian: -0.000055238 0.000767446 0.006130416 0.012207115 0.014002587 Length of the computed step .... 0.134226786 The final length of the internal step .... 0.134226786 Converting the step to Cartesian space: Initial RMS(Int)= 0.0123045493 Transforming coordinates: Iter 0: RMS(Cart)= 0.0239544549 RMS(Int)= 0.0123027823 done Storing new coordinates .... done The predicted energy change is .... -0.000028117 Previously predicted energy change .... -0.000056916 Actually observed energy change .... -0.000065239 Ratio of predicted to observed change .... 1.146218141 New trust radius .... 0.700000000 .--------------------. ----------------------|Geometry convergence|------------------------- Item value Tolerance Converged --------------------------------------------------------------------- Energy change -0.0000652387 0.0000050000 NO RMS gradient 0.0002137085 0.0001000000 NO MAX gradient 0.0010697290 0.0003000000 NO RMS step 0.0123045493 0.0020000000 NO MAX step 0.0477923193 0.0040000000 NO ------------------------------------------------------------------------- ........................................................ Max(Bonds) 0.0006 Max(Angles) 0.16 Max(Dihed) 2.74 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) 1.3977 -0.000216 -0.0001 1.3977 2. B(N 2,C 1) 1.3788 0.000007 -0.0002 1.3787 3. B(C 3,N 0) 1.4119 0.000026 0.0001 1.4120 4. B(C 4,C 3) 1.4245 0.000009 -0.0001 1.4244 5. B(C 5,C 4) 1.3796 0.000068 0.0002 1.3799 6. B(C 5,N 2) 1.3716 -0.000117 0.0000 1.3716 7. B(N 6,C 4) 1.3867 0.000563 0.0003 1.3871 8. B(C 7,N 6) 1.3446 -0.000004 -0.0002 1.3443 9. B(N 8,C 7) 1.3322 0.000200 -0.0000 1.3321 10. B(N 8,C 5) 1.3543 0.000305 0.0001 1.3545 11. B(C 9,N 2) 1.4623 -0.000275 0.0006 1.4629 12. B(O 10,C 1) 1.2263 0.001070 -0.0001 1.2261 13. B(O 11,C 3) 1.2290 0.000564 -0.0000 1.2289 14. B(C 12,N 6) 1.4573 -0.000412 0.0005 1.4578 15. B(C 13,N 0) 1.4663 0.000091 0.0003 1.4667 16. B(H 14,C 7) 1.0792 0.000073 0.0000 1.0793 17. B(H 15,C 9) 1.0877 -0.000031 0.0003 1.0879 18. B(H 16,C 9) 1.0854 0.000073 -0.0001 1.0852 19. B(H 17,C 9) 1.0906 0.000111 -0.0003 1.0904 20. B(H 18,C 12) 1.0893 0.000127 0.0001 1.0894 21. B(H 19,C 12) 1.0879 0.000007 -0.0002 1.0876 22. B(H 20,C 12) 1.0876 0.000031 0.0000 1.0876 23. B(H 21,C 13) 1.0872 -0.000042 0.0005 1.0877 24. B(H 22,C 13) 1.0906 0.000131 -0.0004 1.0902 25. B(H 23,C 13) 1.0840 -0.000013 -0.0000 1.0840 26. A(C 3,N 0,C 13) 118.02 -0.000252 0.07 118.10 27. A(C 1,N 0,C 13) 115.59 -0.000142 -0.08 115.51 28. A(C 1,N 0,C 3) 126.36 0.000394 0.03 126.39 29. A(N 0,C 1,N 2) 117.60 -0.000370 0.01 117.62 30. A(N 0,C 1,O 10) 121.03 0.000104 -0.04 120.99 31. A(N 2,C 1,O 10) 121.36 0.000265 0.01 121.38 32. A(C 1,N 2,C 9) 118.62 -0.000222 -0.05 118.58 33. A(C 1,N 2,C 5) 119.58 0.000286 0.01 119.59 34. A(C 5,N 2,C 9) 121.78 -0.000063 0.02 121.80 35. A(N 0,C 3,C 4) 111.75 -0.000219 -0.02 111.72 36. A(N 0,C 3,O 11) 121.70 0.000177 0.03 121.73 37. A(C 4,C 3,O 11) 126.55 0.000040 -0.01 126.55 38. A(C 3,C 4,N 6) 131.81 -0.000040 0.01 131.82 39. A(C 3,C 4,C 5) 123.04 0.000052 0.02 123.06 40. A(C 5,C 4,N 6) 105.15 -0.000012 -0.03 105.12 41. A(N 2,C 5,C 4) 121.62 -0.000138 -0.01 121.61 42. A(C 4,C 5,N 8) 111.47 0.000034 0.02 111.49 43. A(N 2,C 5,N 8) 126.91 0.000104 -0.00 126.91 44. A(C 7,N 6,C 12) 126.41 0.000034 -0.03 126.38 45. A(C 4,N 6,C 12) 127.69 0.000077 0.02 127.71 46. A(C 4,N 6,C 7) 105.90 -0.000110 0.01 105.91 47. A(N 8,C 7,H 14) 124.63 -0.000404 0.03 124.66 48. A(N 6,C 7,H 14) 121.82 0.000241 -0.05 121.77 49. A(N 6,C 7,N 8) 113.55 0.000163 0.02 113.57 50. A(C 5,N 8,C 7) 103.93 -0.000075 -0.02 103.91 51. A(H 15,C 9,H 17) 109.03 -0.000200 0.01 109.04 52. A(N 2,C 9,H 17) 110.72 0.000612 -0.16 110.56 53. A(H 15,C 9,H 16) 109.91 0.000036 -0.04 109.87 54. A(N 2,C 9,H 16) 108.07 -0.000086 0.00 108.07 55. A(H 16,C 9,H 17) 109.42 -0.000356 0.11 109.53 56. A(N 2,C 9,H 15) 109.67 -0.000006 0.08 109.75 57. A(H 19,C 12,H 20) 109.65 -0.000054 0.05 109.70 58. A(H 18,C 12,H 20) 109.49 -0.000118 0.02 109.51 59. A(N 6,C 12,H 20) 108.08 -0.000114 -0.01 108.07 60. A(H 18,C 12,H 19) 109.27 -0.000197 0.05 109.32 61. A(N 6,C 12,H 19) 110.04 0.000144 -0.06 109.98 62. A(N 6,C 12,H 18) 110.28 0.000340 -0.04 110.24 63. A(H 21,C 13,H 23) 110.16 -0.000204 0.01 110.18 64. A(N 0,C 13,H 23) 107.91 0.000080 -0.08 107.84 65. A(H 21,C 13,H 22) 108.97 -0.000141 -0.02 108.94 66. A(N 0,C 13,H 22) 110.59 0.000376 -0.07 110.53 67. A(H 22,C 13,H 23) 109.53 -0.000206 0.09 109.61 68. A(N 0,C 13,H 21) 109.67 0.000095 0.07 109.74 69. D(N 2,C 1,N 0,C 13) -178.97 -0.000142 0.10 -178.87 70. D(O 10,C 1,N 0,C 3) -177.01 0.000244 -0.44 -177.45 71. D(O 10,C 1,N 0,C 13) 1.26 0.000215 -0.23 1.03 72. D(N 2,C 1,N 0,C 3) 2.76 -0.000113 -0.11 2.65 73. D(C 5,N 2,C 1,O 10) 177.70 -0.000313 0.46 178.15 74. D(C 5,N 2,C 1,N 0) -2.06 0.000046 0.12 -1.94 75. D(C 9,N 2,C 1,N 0) 179.48 0.000038 0.47 179.95 76. D(C 9,N 2,C 1,O 10) -0.76 -0.000321 0.80 0.04 77. D(O 11,C 3,N 0,C 13) -0.63 -0.000226 0.21 -0.42 78. D(O 11,C 3,N 0,C 1) 177.60 -0.000254 0.43 178.03 79. D(C 4,C 3,N 0,C 1) -1.97 0.000131 0.03 -1.94 80. D(C 4,C 3,N 0,C 13) 179.80 0.000159 -0.19 179.62 81. D(N 6,C 4,C 3,N 0) 179.78 -0.000187 0.12 179.90 82. D(C 5,C 4,C 3,O 11) -178.91 0.000303 -0.39 -179.29 83. D(C 5,C 4,C 3,N 0) 0.64 -0.000105 0.04 0.67 84. D(N 6,C 4,C 3,O 11) 0.24 0.000221 -0.30 -0.06 85. D(N 8,C 5,C 4,N 6) 0.18 0.000126 -0.03 0.15 86. D(N 8,C 5,C 4,C 3) 179.52 0.000063 0.04 179.56 87. D(N 2,C 5,C 4,C 3) -0.21 0.000048 -0.02 -0.23 88. D(N 8,C 5,N 2,C 9) -0.34 -0.000021 -0.48 -0.82 89. D(N 2,C 5,C 4,N 6) -179.55 0.000111 -0.09 -179.64 90. D(N 8,C 5,N 2,C 1) -178.75 -0.000027 -0.13 -178.88 91. D(C 4,C 5,N 2,C 9) 179.34 -0.000003 -0.41 178.93 92. D(C 4,C 5,N 2,C 1) 0.93 -0.000009 -0.06 0.87 93. D(C 12,N 6,C 4,C 5) -179.29 -0.000015 0.15 -179.14 94. D(C 12,N 6,C 4,C 3) 1.45 0.000055 0.08 1.53 95. D(C 7,N 6,C 4,C 5) -0.13 -0.000007 -0.21 -0.34 96. D(C 7,N 6,C 4,C 3) -179.39 0.000064 -0.28 -179.67 97. D(H 14,C 7,N 6,C 4) -179.90 0.000035 -0.02 -179.92 98. D(N 8,C 7,N 6,C 12) 179.22 -0.000110 0.01 179.23 99. D(N 8,C 7,N 6,C 4) 0.05 -0.000119 0.37 0.41 100. D(H 14,C 7,N 6,C 12) -0.73 0.000044 -0.37 -1.10 101. D(C 5,N 8,C 7,H 14) -179.99 0.000032 -0.03 -180.02 102. D(C 5,N 8,C 7,N 6) 0.06 0.000191 -0.38 -0.32 103. D(C 7,N 8,C 5,C 4) -0.15 -0.000192 0.26 0.11 104. D(C 7,N 8,C 5,N 2) 179.56 -0.000176 0.33 179.89 105. D(H 17,C 9,N 2,C 1) 70.16 0.000202 -2.06 68.10 106. D(H 16,C 9,N 2,C 5) 11.56 0.000063 -1.66 9.89 107. D(H 16,C 9,N 2,C 1) -170.02 0.000077 -2.02 -172.03 108. D(H 15,C 9,N 2,C 5) 131.37 0.000052 -1.67 129.70 109. D(H 15,C 9,N 2,C 1) -50.21 0.000066 -2.02 -52.23 110. D(H 20,C 12,N 6,C 4) -175.20 0.000180 0.69 -174.52 111. D(H 19,C 12,N 6,C 7) 125.52 0.000119 1.13 126.65 112. D(H 19,C 12,N 6,C 4) -55.48 0.000129 0.71 -54.78 113. D(H 18,C 12,N 6,C 7) -113.86 0.000185 1.12 -112.74 114. D(H 18,C 12,N 6,C 4) 65.14 0.000194 0.70 65.84 115. D(H 23,C 13,N 0,C 1) 169.62 -0.000175 2.53 172.14 116. D(H 22,C 13,N 0,C 3) 107.82 -0.000171 2.74 110.55 117. D(H 22,C 13,N 0,C 1) -70.61 -0.000156 2.54 -68.06 118. D(H 21,C 13,N 0,C 3) -131.98 -0.000047 2.71 -129.27 119. D(H 21,C 13,N 0,C 1) 49.60 -0.000032 2.51 52.11 ---------------------------------------------------------------------------- Geometry step timings: Preparation and reading OPT file: 0.000 s ( 0.355 %) Internal coordinates : 0.000 s ( 0.368 %) B/P matrices and projection : 0.005 s (64.548 %) Hessian update/contruction : 0.001 s ( 6.811 %) Making the step : 0.001 s (17.275 %) Converting the step to Cartesian: 0.000 s ( 1.991 %) Storing new data : 0.000 s ( 0.482 %) Checking convergence : 0.000 s ( 0.596 %) Final printing : 0.001 s ( 7.572 %) Total time : 0.008 s Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Time for energy+gradient : 29.284 s Time for complete geometry iter : 30.022 s ************************************************************* * GEOMETRY OPTIMIZATION CYCLE 12 * ************************************************************* --------------------------------- CARTESIAN COORDINATES (ANGSTROEM) --------------------------------- N 1.538297 0.645602 -0.068507 C 1.686583 -0.742237 -0.141478 N 0.541730 -1.509683 -0.109616 C 0.325296 1.351105 0.088147 C -0.794967 0.472055 0.124600 C -0.678670 -0.899720 0.031030 N -2.154220 0.711302 0.262830 C -2.745415 -0.495767 0.236175 N -1.887765 -1.506131 0.101204 C 0.672167 -2.964724 -0.186017 O 2.796706 -1.254865 -0.232372 O 0.297248 2.576422 0.177850 C -2.824886 1.999971 0.384204 C 2.783400 1.418139 -0.132198 H -3.815442 -0.606441 0.323625 H 1.280565 -3.234653 -1.046607 H -0.322194 -3.386807 -0.290211 H 1.141074 -3.355182 0.717628 H -2.715683 2.569969 -0.537715 H -2.397560 2.565134 1.209405 H -3.879633 1.814773 0.573963 H 3.360696 1.113469 -1.002236 H 3.381352 1.254005 0.764435 H 2.519922 2.466963 -0.206839 ---------------------------- CARTESIAN COORDINATES (A.U.) ---------------------------- NO LB ZA FRAG MASS X Y Z 0 N 7.0000 0 14.007 2.906961 1.220011 -0.129459 1 C 6.0000 0 12.011 3.187179 -1.402625 -0.267355 2 N 7.0000 0 14.007 1.023721 -2.852887 -0.207144 3 C 6.0000 0 12.011 0.614720 2.553218 0.166573 4 C 6.0000 0 12.011 -1.502270 0.892056 0.235460 5 C 6.0000 0 12.011 -1.282500 -1.700225 0.058638 6 N 7.0000 0 14.007 -4.070886 1.344165 0.496676 7 C 6.0000 0 12.011 -5.188082 -0.936864 0.446306 8 N 7.0000 0 14.007 -3.567359 -2.846175 0.191248 9 C 6.0000 0 12.011 1.270212 -5.602516 -0.351520 10 O 8.0000 0 15.999 5.285009 -2.371351 -0.439119 11 O 8.0000 0 15.999 0.561718 4.868733 0.336087 12 C 6.0000 0 12.011 -5.338260 3.779398 0.726040 13 C 6.0000 0 12.011 5.259863 2.679894 -0.249818 14 H 1.0000 0 1.008 -7.210141 -1.146007 0.611562 15 H 1.0000 0 1.008 2.419917 -6.112608 -1.977801 16 H 1.0000 0 1.008 -0.608859 -6.400138 -0.548420 17 H 1.0000 0 1.008 2.156317 -6.340375 1.356121 18 H 1.0000 0 1.008 -5.131898 4.856537 -1.016133 19 H 1.0000 0 1.008 -4.530732 4.847400 2.285444 20 H 1.0000 0 1.008 -7.331445 3.429425 1.084633 21 H 1.0000 0 1.008 6.350795 2.104152 -1.893952 22 H 1.0000 0 1.008 6.389830 2.369725 1.444573 23 H 1.0000 0 1.008 4.761963 4.661885 -0.390870 -------------------------------- INTERNAL COORDINATES (ANGSTROEM) -------------------------------- N 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 1.397644510140 0.00000000 0.00000000 N 2 1 0 1.378650114529 117.60984788 0.00000000 C 1 2 3 1.411965857751 126.37683854 2.64441583 C 4 1 2 1.424445840880 111.72326615 358.06644234 C 3 2 1 1.371572578641 119.58404767 358.05594620 N 5 4 1 1.387052794590 131.82054519 179.90802382 C 7 5 4 1.344334664988 105.90862237 180.33482137 N 8 7 5 1.332146800307 113.57112848 0.42568428 C 3 2 1 1.462872193237 118.58312766 179.93910327 O 2 1 3 1.226141636314 121.00259878 179.90104136 O 4 1 2 1.228916710715 121.72900420 178.03392240 C 7 5 4 1.457804164032 127.70543545 1.53492561 C 1 2 3 1.466679939377 115.51163519 181.12941418 H 8 7 5 1.079284801075 121.76670829 180.09786517 H 10 3 2 1.087945469535 109.75238666 307.77359954 H 10 3 2 1.085249561250 108.06898452 187.96650163 H 10 3 2 1.090368929595 110.56332127 68.09950716 H 13 7 5 1.089383327045 110.23969213 65.83280088 H 13 7 5 1.087645331453 109.98366224 305.21896513 H 13 7 5 1.087565899529 108.06925246 185.48376327 H 14 1 2 1.087685927878 109.74099119 52.10995103 H 14 1 2 1.090155452126 110.52505740 291.93752250 H 14 1 2 1.083985195434 107.83560930 172.14011196 --------------------------- INTERNAL COORDINATES (A.U.) --------------------------- N 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 2.641165356744 0.00000000 0.00000000 N 2 1 0 2.605271150958 117.60984788 0.00000000 C 1 2 3 2.668228781596 126.37683854 2.64441583 C 4 1 2 2.691812531866 111.72326615 358.06644234 C 3 2 1 2.591896546427 119.58404767 358.05594620 N 5 4 1 2.621149915066 131.82054519 179.90802382 C 7 5 4 2.540424349163 105.90862237 180.33482137 N 8 7 5 2.517392622760 113.57112848 0.42568428 C 3 2 1 2.764427814146 118.58312766 179.93910327 O 2 1 3 2.317071894031 121.00259878 179.90104136 O 4 1 2 2.322316024650 121.72900420 178.03392240 C 7 5 4 2.754850626910 127.70543545 1.53492561 C 1 2 3 2.771623411539 115.51163519 181.12941418 H 8 7 5 2.039552694536 121.76670829 180.09786517 H 10 3 2 2.055918986061 109.75238666 307.77359954 H 10 3 2 2.050824457721 108.06898452 187.96650163 H 10 3 2 2.060498661872 110.56332127 68.09950716 H 13 7 5 2.058636142975 110.23969213 65.83280088 H 13 7 5 2.055351807283 109.98366224 305.21896513 H 13 7 5 2.055201702701 108.06925246 185.48376327 H 14 1 2 2.055428523410 109.74099119 52.10995103 H 14 1 2 2.060095247920 110.52505740 291.93752250 H 14 1 2 2.048435152596 107.83560930 172.14011196 Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified ************************************************************ * Program running with 40 parallel MPI-processes * * working on a common directory * ************************************************************ ------------------------------------------------------------------------------ ___ / \ - 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 ... 24 Number of basis functions ... 494 Number of shells ... 194 Maximum angular momentum ... 3 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 ... 796 # of shells in Aux-J ... 260 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 = 194 => 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 ... 18915 Shell pairs after pre-screening ... 15696 Total number of primitive shell pairs ... 58308 Primitive shell pairs kept ... 33986 la=0 lb=0: 3952 shell pairs la=1 lb=0: 4378 shell pairs la=1 lb=1: 1230 shell pairs la=2 lb=0: 2317 shell pairs la=2 lb=1: 1290 shell pairs la=2 lb=2: 363 shell pairs la=3 lb=0: 1105 shell pairs la=3 lb=1: 628 shell pairs la=3 lb=2: 343 shell pairs la=3 lb=3: 90 shell pairs Checking whether 4 symmetric matrices of dimension 494 fit in memory :Max Core in MB = 4096.00 MB in use = 24.79 MB left = 4071.21 MB needed = 3.73 Data fit in memory = YES Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.0 sec) Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 929.397373255019 Eh Diagonalization of the overlap matrix: Smallest eigenvalue ... 3.864e-05 Time for diagonalization ... 0.038 sec Threshold for overlap eigenvalues ... 1.000e-07 Number of eigenvalues below threshold ... 0 Time for construction of square roots ... 0.022 sec Total time needed ... 0.064 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 ... 116071 Total number of batches ... 1825 Average number of points per batch ... 63 Average number of grid points per atom ... 4836 -------------------- COSX GRID GENERATION -------------------- GRIDX 1 ------- General Integration Accuracy IntAcc ... 3.816 Radial Grid Type RadialGrid ... OptM3 with GC (2021) Angular Grid (max. ang.) AngularGrid ... 1 (Lebedev-50) 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 ... on Rotationally invariant grid construction ... off Angular grids for H and He will be reduced by one unit Total number of grid points ... 14811 Total number of batches ... 130 Average number of points per batch ... 113 Average number of grid points per atom ... 617 UseSFitting ... on GRIDX 2 ------- General Integration Accuracy IntAcc ... 4.020 Radial Grid Type RadialGrid ... OptM3 with GC (2021) Angular Grid (max. ang.) AngularGrid ... 2 (Lebedev-110) 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 ... on Rotationally invariant grid construction ... off Angular grids for H and He will be reduced by one unit Total number of grid points ... 32433 Total number of batches ... 266 Average number of points per batch ... 121 Average number of grid points per atom ... 1351 UseSFitting ... on GRIDX 3 ------- General Integration Accuracy IntAcc ... 4.338 Radial Grid Type RadialGrid ... OptM3 with GC (2021) Angular Grid (max. ang.) AngularGrid ... 3 (Lebedev-194) 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 ... on Rotationally invariant grid construction ... off Angular grids for H and He will be reduced by one unit Total number of grid points ... 71204 Total number of batches ... 568 Average number of points per batch ... 125 Average number of grid points per atom ... 2967 UseSFitting ... on Grids setup in 1.2 sec Initializing property integral containers ... done ( 0.0 sec) SHARK setup successfully completed in 1.5 seconds Maximum memory used throughout the entire STARTUP-calculation: 44.9 MB Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified ************************************************************ * Program running with 40 parallel MPI-processes * * working on a common directory * ************************************************************ Occupation numbers will be reassigned to an Aufbau configuration **** ENERGY FILE WAS UPDATED (caffeine_opt_cpcm_wat.en.tmp) **** Finished Guess after 0.9 sec Maximum memory used throughout the entire GUESS-calculation: 33.8 MB Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified ************************************************************ * Program running with 40 parallel MPI-processes * * working on a common directory * ************************************************************ -------------------- CPCM SOLVATION MODEL -------------------- CPCM parameters: Epsilon ... 80.1510 Refrac ... 1.3328 Rsolv ... 1.3000 Surface type ... GAUSSIAN VDW Discretization scheme ... Constant charge density Threshold for H atoms ... 5.0000 (charges/Ang^2) Threshold for non-H atoms ... 5.0000 (charges/Ang^2) Epsilon function type ... CPCM Solvent: ... WATER Radii: Scheme ... Element-dependent radii Radius for N used is 3.5149 Bohr (= 1.8600 Ang.) Radius for C used is 3.8550 Bohr (= 2.0400 Ang.) Radius for O used is 3.4469 Bohr (= 1.8240 Ang.) Radius for H used is 2.4944 Bohr (= 1.3200 Ang.) Calculating surface ... done! ( 0.0s) Cavity surface points ... 2080 Cavity Volume ... 1478.3172 Cavity Surface-area ... 792.6693 Calculating surface distance matrix ... done! ( 0.0s) Performing Cholesky decomposition & store ... done! ( 0.1s) Overall time for CPCM initialization ... 0.1s ----------------------------------------D-I-I-S-------------------------------------------- Iteration Energy (Eh) Delta-E RMSDP MaxDP DIISErr Damp Time(sec) ------------------------------------------------------------------------------------------- *** Starting incremental Fock matrix formation *** 1 -680.2806412418436821 0.00e+00 2.02e-04 1.70e-03 1.35e-02 0.700 1.6 2 -680.2808458599362211 -2.05e-04 1.94e-04 1.61e-03 1.05e-02 0.700 1.1 ***Turning on AO-DIIS*** 3 -680.2810059134177436 -1.60e-04 1.62e-04 1.34e-03 7.80e-03 0.700 1.1 4 -680.2811237770548587 -1.18e-04 4.12e-04 3.36e-03 5.60e-03 0.000 1.0 *** Initializing SOSCF *** ---------------------------------------S-O-S-C-F-------------------------------------- Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec) -------------------------------------------------------------------------------------- 5 -680.2814175809791095 -2.94e-04 2.47e-05 1.81e-04 1.67e-04 1.5 *** Restarting incremental Fock matrix formation *** 6 -680.2814179110549730 -3.30e-07 1.98e-05 1.30e-04 2.32e-05 1.9 7 -680.2814179600783291 -4.90e-08 1.18e-05 7.55e-05 1.45e-05 1.1 8 -680.2814179540354189 6.04e-09 7.77e-06 4.37e-05 2.16e-05 1.3 **** Energy Check signals convergence **** ***************************************************** * SUCCESS * * SCF CONVERGED AFTER 8 CYCLES * ***************************************************** Recomputing exchange energy using gridx3 ... done ( 1.844 sec) Old exchange energy : -17.612637238 Eh New exchange energy : -17.612632249 Eh Exchange energy change after final integration : 0.000004989 Eh Total energy after final integration : -680.281412980 Eh **** ENERGY FILE WAS UPDATED (caffeine_opt_cpcm_wat.en.tmp) **** ---------------- TOTAL SCF ENERGY ---------------- Total Energy : -680.28141297969694 Eh -18511.39835 eV Components: Nuclear Repulsion : 929.39737325501949 Eh 25290.18825 eV Electronic Energy : -1609.65570650055611 Eh -43800.95857 eV One Electron Energy: -2769.52273408148085 Eh -75362.54495 eV Two Electron Energy: 1159.86702758092474 Eh 31561.58638 eV CPCM Dielectric : -0.02308472288359 Eh -0.62817 eV Virial components: Potential Energy : -1357.60225509482302 Eh -36942.23547 eV Kinetic Energy : 677.32084211512608 Eh 18430.83712 eV Virial Ratio : 2.00437100216099 DFT components: N(Alpha) : 51.000043216420 electrons N(Beta) : 51.000043216420 electrons N(Total) : 102.000086432839 electrons E(X) : -70.076010223716 Eh E(C) : -4.158119131617 Eh E(XC) : -74.234129355332 Eh CPCM Solvation Model Properties: Surface-charge : -0.02531331420870 Corrected charge : 0.00000000000000 Outlying charge corr. : 0.00004144287758 Eh 0.00113 eV Free-energy (cav+disp) : This term is not implemented in the current solvation scheme --------------- SCF CONVERGENCE --------------- Last Energy change ... -6.0429e-09 Tolerance : 1.0000e-08 Last MAX-Density change ... 4.3709e-05 Tolerance : 1.0000e-07 Last RMS-Density change ... 7.7740e-06 Tolerance : 5.0000e-09 Last DIIS Error ... 1.6695e-04 Tolerance : 5.0000e-07 Last Orbital Gradient ... 2.1637e-05 Tolerance : 1.0000e-05 Last Orbital Rotation ... 2.4129e-05 Tolerance : 1.0000e-05 Total SCF time: 0 days 0 hours 0 min 14 sec Finished LeanSCF after 14.7 sec Maximum memory used throughout the entire LEANSCF-calculation: 53.8 MB ------------------------- -------------------- FINAL SINGLE POINT ENERGY -680.281412979697 ------------------------- -------------------- Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified ************************************************************ * Program running with 40 parallel MPI-processes * * working on a common directory * ************************************************************ ------------------------------------------------------------------------------ ORCA SCF GRADIENT CALCULATION ------------------------------------------------------------------------------ Nuc. rep. gradient (SHARK) ... done ( 0.0 sec) HCore & Overlap gradient (SHARK) ... done ( 0.1 sec) Split-RIJ-J gradient (SHARK) ... done ( 0.5 sec) done ( 5.6 sec) XC gradient ... done ( 0.8 sec) CPCM gradient ... done ( 0.9 sec) ------------------ CARTESIAN GRADIENT ------------------ 1 N : -0.000842607 -0.000719936 -0.000082708 2 C : -0.000227970 0.000079185 -0.000298675 3 N : -0.000324377 0.000686115 -0.000133510 4 C : 0.000123887 -0.000026754 -0.000011738 5 C : 0.001008334 0.000038168 -0.000208876 6 C : 0.000163448 -0.000261598 0.000125506 7 N : -0.000934602 0.000174100 0.000548411 8 C : 0.000228647 0.000697563 -0.000704768 9 N : -0.000426286 -0.000620385 0.000294928 10 C : 0.000105529 0.000432075 0.000013235 11 O : 0.000848808 -0.000247198 0.000115423 12 O : -0.000018971 0.000469434 0.000183879 13 C : 0.000321862 -0.000294579 0.000257791 14 C : -0.000053445 -0.000236022 -0.000047002 15 H : -0.000069351 -0.000234451 -0.000005840 16 H : 0.000104667 -0.000028984 0.000105918 17 H : -0.000032532 -0.000072585 0.000043141 18 H : -0.000077051 -0.000297261 0.000016307 19 H : -0.000233748 0.000061443 -0.000138273 20 H : 0.000077847 0.000120750 -0.000176651 21 H : -0.000036289 -0.000065088 0.000059476 22 H : 0.000076135 0.000007933 0.000035708 23 H : 0.000166901 0.000298750 0.000021615 24 H : 0.000051166 0.000039322 -0.000013296 Difference to translation invariance: : 0.0000000000 -0.0000000000 -0.0000000000 Difference to rotation invariance: : -0.0003092727 0.0000310671 0.0003080090 Norm of the Cartesian gradient ... 0.0028420328 RMS gradient ... 0.0003349368 MAX gradient ... 0.0010083339 ------- TIMINGS ------- Total SCF gradient time .... 7.885 sec Densities .... 0.004 sec ( 0.1%) One electron gradient .... 0.094 sec ( 1.2%) RI-J Coulomb gradient .... 0.507 sec ( 6.4%) COSX gradient .... 5.623 sec ( 71.3%) XC gradient .... 0.781 sec ( 9.9%) CPCM gradient .... 0.869 sec ( 11.0%) A-Matrix (El+Nuc) .... 0.005 sec ( 0.1%) Potential .... 0.864 sec ( 11.0%) Maximum memory used throughout the entire SCFGRAD-calculation: 64.4 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 .... 24 Number of internal coordinates .... 119 Current Energy .... -680.281412980 Eh Current gradient norm .... 0.002842033 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 .... 0.992068972 Lowest eigenvalues of augmented Hessian: -0.000060068 0.000756381 0.004719853 0.009732241 0.013914763 Length of the computed step .... 0.126699548 The final length of the internal step .... 0.126699548 Converting the step to Cartesian space: Initial RMS(Int)= 0.0116145286 Transforming coordinates: Iter 0: RMS(Cart)= 0.0234818778 RMS(Int)= 1.1513034949 done Storing new coordinates .... done The predicted energy change is .... -0.000030516 Previously predicted energy change .... -0.000028117 Actually observed energy change .... -0.000032364 Ratio of predicted to observed change .... 1.151061421 New trust radius .... 0.700000000 .--------------------. ----------------------|Geometry convergence|------------------------- Item value Tolerance Converged --------------------------------------------------------------------- Energy change -0.0000323638 0.0000050000 NO RMS gradient 0.0001893333 0.0001000000 NO MAX gradient 0.0008632898 0.0003000000 NO RMS step 0.0116145286 0.0020000000 NO MAX step 0.0464872587 0.0040000000 NO ------------------------------------------------------------------------- ........................................................ Max(Bonds) 0.0009 Max(Angles) 0.25 Max(Dihed) 2.66 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) 1.3976 -0.000202 0.0003 1.3980 2. B(N 2,C 1) 1.3787 -0.000029 -0.0001 1.3785 3. B(C 3,N 0) 1.4120 0.000013 0.0001 1.4120 4. B(C 4,C 3) 1.4244 -0.000046 0.0000 1.4244 5. B(C 5,C 4) 1.3799 0.000195 0.0001 1.3800 6. B(C 5,N 2) 1.3716 -0.000118 0.0001 1.3717 7. B(N 6,C 4) 1.3871 0.000742 -0.0003 1.3867 8. B(C 7,N 6) 1.3443 -0.000114 -0.0000 1.3443 9. B(N 8,C 7) 1.3321 0.000194 -0.0001 1.3320 10. B(N 8,C 5) 1.3545 0.000418 -0.0002 1.3543 11. B(C 9,N 2) 1.4629 -0.000032 0.0007 1.4636 12. B(O 10,C 1) 1.2261 0.000863 -0.0005 1.2256 13. B(O 11,C 3) 1.2289 0.000482 -0.0002 1.2287 14. B(C 12,N 6) 1.4578 -0.000212 0.0009 1.4587 15. B(C 13,N 0) 1.4667 0.000262 0.0002 1.4669 16. B(H 14,C 7) 1.0793 0.000092 -0.0001 1.0792 17. B(H 15,C 9) 1.0879 -0.000015 0.0002 1.0882 18. B(H 16,C 9) 1.0852 0.000057 -0.0002 1.0851 19. B(H 17,C 9) 1.0904 0.000081 -0.0004 1.0900 20. B(H 18,C 12) 1.0894 0.000125 -0.0002 1.0892 21. B(H 19,C 12) 1.0876 -0.000037 -0.0000 1.0876 22. B(H 20,C 12) 1.0876 0.000055 -0.0001 1.0875 23. B(H 21,C 13) 1.0877 0.000008 0.0004 1.0881 24. B(H 22,C 13) 1.0902 0.000068 -0.0005 1.0897 25. B(H 23,C 13) 1.0840 0.000024 -0.0000 1.0839 26. A(C 3,N 0,C 13) 118.10 -0.000300 0.08 118.17 27. A(C 1,N 0,C 13) 115.51 -0.000152 -0.03 115.49 28. A(C 1,N 0,C 3) 126.38 0.000451 -0.02 126.35 29. A(N 0,C 1,N 2) 117.61 -0.000407 0.06 117.67 30. A(N 0,C 1,O 10) 121.00 0.000050 -0.03 120.97 31. A(N 2,C 1,O 10) 121.39 0.000357 -0.02 121.37 32. A(C 1,N 2,C 9) 118.58 -0.000192 0.02 118.60 33. A(C 1,N 2,C 5) 119.58 0.000319 -0.02 119.56 34. A(C 5,N 2,C 9) 121.81 -0.000128 0.03 121.83 35. A(N 0,C 3,C 4) 111.72 -0.000251 0.03 111.75 36. A(N 0,C 3,O 11) 121.73 0.000148 -0.01 121.72 37. A(C 4,C 3,O 11) 126.55 0.000103 -0.02 126.53 38. A(C 3,C 4,N 6) 131.82 0.000083 0.02 131.84 39. A(C 3,C 4,C 5) 123.06 0.000067 -0.00 123.05 40. A(C 5,C 4,N 6) 105.12 -0.000151 -0.02 105.10 41. A(N 2,C 5,C 4) 121.60 -0.000180 0.01 121.62 42. A(C 4,C 5,N 8) 111.49 0.000106 0.00 111.49 43. A(N 2,C 5,N 8) 126.91 0.000075 -0.01 126.89 44. A(C 7,N 6,C 12) 126.37 -0.000073 -0.03 126.34 45. A(C 4,N 6,C 12) 127.71 0.000134 -0.01 127.70 46. A(C 4,N 6,C 7) 105.91 -0.000063 0.02 105.93 47. A(N 8,C 7,H 14) 124.66 -0.000360 0.11 124.78 48. A(N 6,C 7,H 14) 121.77 0.000096 -0.10 121.67 49. A(N 6,C 7,N 8) 113.57 0.000263 -0.02 113.55 50. A(C 5,N 8,C 7) 103.91 -0.000157 0.00 103.91 51. A(H 15,C 9,H 17) 109.04 -0.000145 0.04 109.08 52. A(N 2,C 9,H 17) 110.56 0.000383 -0.25 110.31 53. A(H 15,C 9,H 16) 109.87 0.000011 -0.04 109.83 54. A(N 2,C 9,H 16) 108.07 -0.000014 0.01 108.08 55. A(H 16,C 9,H 17) 109.53 -0.000245 0.19 109.72 56. A(N 2,C 9,H 15) 109.75 0.000011 0.05 109.80 57. A(H 19,C 12,H 20) 109.70 -0.000004 0.05 109.75 58. A(H 18,C 12,H 20) 109.51 -0.000043 0.06 109.57 59. A(N 6,C 12,H 20) 108.07 -0.000134 0.00 108.07 60. A(H 18,C 12,H 19) 109.32 -0.000092 0.07 109.39 61. A(N 6,C 12,H 19) 109.98 0.000100 -0.08 109.91 62. A(N 6,C 12,H 18) 110.24 0.000172 -0.11 110.13 63. A(H 21,C 13,H 23) 110.18 -0.000081 0.07 110.24 64. A(N 0,C 13,H 23) 107.84 -0.000019 -0.06 107.78 65. A(H 21,C 13,H 22) 108.94 -0.000146 -0.00 108.94 66. A(N 0,C 13,H 22) 110.53 0.000426 -0.15 110.38 67. A(H 22,C 13,H 23) 109.61 -0.000205 0.12 109.73 68. A(N 0,C 13,H 21) 109.74 0.000027 0.03 109.77 69. D(N 2,C 1,N 0,C 13) -178.87 0.000018 -0.07 -178.94 70. D(O 10,C 1,N 0,C 3) -177.45 0.000128 -0.69 -178.15 71. D(O 10,C 1,N 0,C 13) 1.03 0.000097 -0.36 0.67 72. D(N 2,C 1,N 0,C 3) 2.64 0.000049 -0.40 2.24 73. D(C 5,N 2,C 1,O 10) 178.16 -0.000085 0.49 178.65 74. D(C 5,N 2,C 1,N 0) -1.94 -0.000005 0.20 -1.75 75. D(C 9,N 2,C 1,N 0) 179.94 0.000039 0.50 180.44 76. D(C 9,N 2,C 1,O 10) 0.04 -0.000040 0.80 0.83 77. D(O 11,C 3,N 0,C 13) -0.42 -0.000092 0.30 -0.12 78. D(O 11,C 3,N 0,C 1) 178.03 -0.000122 0.64 178.67 79. D(C 4,C 3,N 0,C 1) -1.93 -0.000062 0.38 -1.55 80. D(C 4,C 3,N 0,C 13) 179.62 -0.000032 0.04 179.66 81. D(N 6,C 4,C 3,N 0) 179.91 -0.000067 0.23 180.13 82. D(C 5,C 4,C 3,O 11) -179.29 0.000087 -0.45 -179.75 83. D(C 5,C 4,C 3,N 0) 0.67 0.000024 -0.18 0.49 84. D(N 6,C 4,C 3,O 11) -0.06 -0.000003 -0.04 -0.10 85. D(N 8,C 5,C 4,N 6) 0.15 0.000055 -0.24 -0.09 86. D(N 8,C 5,C 4,C 3) 179.56 -0.000014 0.08 179.64 87. D(N 2,C 5,C 4,C 3) -0.23 0.000003 0.01 -0.22 88. D(N 8,C 5,N 2,C 9) -0.83 -0.000037 -0.42 -1.25 89. D(N 2,C 5,C 4,N 6) -179.64 0.000072 -0.31 -179.95 90. D(N 8,C 5,N 2,C 1) -178.88 0.000010 -0.10 -178.98 91. D(C 4,C 5,N 2,C 9) 178.93 -0.000057 -0.34 178.59 92. D(C 4,C 5,N 2,C 1) 0.87 -0.000010 -0.02 0.85 93. D(C 12,N 6,C 4,C 5) -179.13 -0.000058 0.27 -178.86 94. D(C 12,N 6,C 4,C 3) 1.53 0.000020 -0.09 1.44 95. D(C 7,N 6,C 4,C 5) -0.33 -0.000154 0.34 0.01 96. D(C 7,N 6,C 4,C 3) -179.67 -0.000077 -0.02 -179.68 97. D(H 14,C 7,N 6,C 4) -179.90 0.000045 -0.13 -180.03 98. D(N 8,C 7,N 6,C 12) 179.25 0.000123 -0.22 179.02 99. D(N 8,C 7,N 6,C 4) 0.43 0.000215 -0.30 0.12 100. D(H 14,C 7,N 6,C 12) -1.08 -0.000047 -0.05 -1.13 101. D(C 5,N 8,C 7,H 14) -179.99 -0.000003 0.02 -179.97 102. D(C 5,N 8,C 7,N 6) -0.33 -0.000177 0.15 -0.17 103. D(C 7,N 8,C 5,C 4) 0.10 0.000067 0.04 0.14 104. D(C 7,N 8,C 5,N 2) 179.87 0.000048 0.12 179.99 105. D(H 17,C 9,N 2,C 1) 68.10 0.000124 -2.03 66.07 106. D(H 16,C 9,N 2,C 5) 9.89 0.000080 -1.62 8.27 107. D(H 16,C 9,N 2,C 1) -172.03 0.000043 -1.94 -173.98 108. D(H 15,C 9,N 2,C 5) 129.70 0.000091 -1.64 128.06 109. D(H 15,C 9,N 2,C 1) -52.23 0.000054 -1.96 -54.18 110. D(H 20,C 12,N 6,C 4) -174.52 0.000138 -0.56 -175.08 111. D(H 19,C 12,N 6,C 7) 126.65 0.000225 -0.62 126.03 112. D(H 19,C 12,N 6,C 4) -54.78 0.000110 -0.54 -55.32 113. D(H 18,C 12,N 6,C 7) -112.73 0.000285 -0.65 -113.38 114. D(H 18,C 12,N 6,C 4) 65.83 0.000171 -0.57 65.26 115. D(H 23,C 13,N 0,C 1) 172.14 -0.000111 2.34 174.48 116. D(H 22,C 13,N 0,C 3) 110.55 -0.000139 2.66 113.22 117. D(H 22,C 13,N 0,C 1) -68.06 -0.000122 2.36 -65.71 118. D(H 21,C 13,N 0,C 3) -129.27 -0.000034 2.58 -126.69 119. D(H 21,C 13,N 0,C 1) 52.11 -0.000017 2.27 54.38 ---------------------------------------------------------------------------- Geometry step timings: Preparation and reading OPT file: 0.000 s ( 0.603 %) Internal coordinates : 0.000 s ( 0.653 %) B/P matrices and projection : 0.001 s (36.966 %) Hessian update/contruction : 0.000 s (12.155 %) Making the step : 0.001 s (31.391 %) Converting the step to Cartesian: 0.000 s ( 3.491 %) Storing new data : 0.000 s ( 0.854 %) Checking convergence : 0.000 s ( 1.030 %) Final printing : 0.001 s (12.858 %) Total time : 0.004 s Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Time for energy+gradient : 27.084 s Time for complete geometry iter : 27.825 s ************************************************************* * GEOMETRY OPTIMIZATION CYCLE 13 * ************************************************************* --------------------------------- CARTESIAN COORDINATES (ANGSTROEM) --------------------------------- N 1.538647 0.646217 -0.064524 C 1.685944 -0.741729 -0.143145 N 0.541550 -1.509610 -0.110492 C 0.325209 1.351370 0.090706 C -0.794979 0.472244 0.127713 C -0.678686 -0.899549 0.032382 N -2.154444 0.711188 0.260851 C -2.745407 -0.496000 0.237058 N -1.887582 -1.506036 0.101907 C 0.672870 -2.965569 -0.181483 O 2.794983 -1.253478 -0.244800 O 0.296273 2.576890 0.174197 C -2.826507 2.000665 0.376796 C 2.784638 1.417687 -0.127880 H -3.815612 -0.604746 0.324084 H 1.253838 -3.240952 -1.059436 H -0.323120 -3.390493 -0.250996 H 1.172928 -3.344329 0.709910 H -2.705007 2.570819 -0.543225 H -2.407688 2.563140 1.208125 H -3.883445 1.815549 0.553638 H 3.341435 1.144727 -1.022002 H 3.400830 1.215757 0.747877 H 2.521931 2.468937 -0.155962 ---------------------------- CARTESIAN COORDINATES (A.U.) ---------------------------- NO LB ZA FRAG MASS X Y Z 0 N 7.0000 0 14.007 2.907622 1.221172 -0.121933 1 C 6.0000 0 12.011 3.185973 -1.401664 -0.270504 2 N 7.0000 0 14.007 1.023382 -2.852749 -0.208799 3 C 6.0000 0 12.011 0.614555 2.553720 0.171409 4 C 6.0000 0 12.011 -1.502293 0.892411 0.241343 5 C 6.0000 0 12.011 -1.282530 -1.699901 0.061193 6 N 7.0000 0 14.007 -4.071310 1.343951 0.492937 7 C 6.0000 0 12.011 -5.188066 -0.937305 0.447975 8 N 7.0000 0 14.007 -3.567013 -2.845995 0.192577 9 C 6.0000 0 12.011 1.271539 -5.604114 -0.342954 10 O 8.0000 0 15.999 5.281753 -2.368730 -0.462605 11 O 8.0000 0 15.999 0.559875 4.869616 0.329184 12 C 6.0000 0 12.011 -5.341324 3.780708 0.712042 13 C 6.0000 0 12.011 5.262204 2.679041 -0.241658 14 H 1.0000 0 1.008 -7.210462 -1.142805 0.612431 15 H 1.0000 0 1.008 2.369410 -6.124512 -2.002043 16 H 1.0000 0 1.008 -0.610608 -6.407103 -0.474314 17 H 1.0000 0 1.008 2.216512 -6.319865 1.341536 18 H 1.0000 0 1.008 -5.111723 4.858143 -1.026546 19 H 1.0000 0 1.008 -4.549870 4.843634 2.283026 20 H 1.0000 0 1.008 -7.338647 3.430891 1.046224 21 H 1.0000 0 1.008 6.314398 2.163221 -1.931304 22 H 1.0000 0 1.008 6.426637 2.297447 1.413283 23 H 1.0000 0 1.008 4.765759 4.665615 -0.294726 -------------------------------- INTERNAL COORDINATES (ANGSTROEM) -------------------------------- N 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 1.397951924949 0.00000000 0.00000000 N 2 1 0 1.378530084512 117.66099097 0.00000000 C 1 2 3 1.412009836275 126.33844045 2.23801448 C 4 1 2 1.424448427839 111.74353032 358.44773180 C 3 2 1 1.371700585326 119.55233646 358.25078355 N 5 4 1 1.386710737052 131.84361395 180.13726385 C 7 5 4 1.344286982131 105.93438376 180.30441229 N 8 7 5 1.332028357613 113.55465051 0.11124096 C 3 2 1 1.463592552969 118.58683524 180.44623716 O 2 1 3 1.225638267105 120.96772659 179.61146706 O 4 1 2 1.228700918537 121.72292447 178.67532292 C 7 5 4 1.458718555126 127.70667498 1.43191626 C 1 2 3 1.466858806976 115.48273913 181.05990386 H 8 7 5 1.079230836561 121.66773644 179.95610357 H 10 3 2 1.088190943113 109.80261783 305.81568898 H 10 3 2 1.085074648407 108.07821891 186.02378101 H 10 3 2 1.089999652772 110.31426543 66.06869943 H 13 7 5 1.089163321230 110.13349876 65.26684114 H 13 7 5 1.087610527213 109.90755242 304.68144927 H 13 7 5 1.087500863759 108.07290144 184.92516448 H 14 1 2 1.088110536655 109.76833218 54.38475367 H 14 1 2 1.089687110389 110.37465470 294.29404262 H 14 1 2 1.083941795679 107.77746499 174.47496960 --------------------------- INTERNAL COORDINATES (A.U.) --------------------------- N 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 2.641746286541 0.00000000 0.00000000 N 2 1 0 2.605044327099 117.66099097 0.00000000 C 1 2 3 2.668311888963 126.33844045 2.23801448 C 4 1 2 2.691817420511 111.74353032 358.44773180 C 3 2 1 2.592138444005 119.55233646 358.25078355 N 5 4 1 2.620503519996 131.84361395 180.13726385 C 7 5 4 2.540334241624 105.93438376 180.30441229 N 8 7 5 2.517168798506 113.55465051 0.11124096 C 3 2 1 2.765789096758 118.58683524 180.44623716 O 2 1 3 2.316120664082 120.96772659 179.61146706 O 4 1 2 2.321908236532 121.72292447 178.67532292 C 7 5 4 2.756578575657 127.70667498 1.43191626 C 1 2 3 2.771961422315 115.48273913 181.05990386 H 8 7 5 2.039450716382 121.66773644 179.95610357 H 10 3 2 2.056382863896 109.80261783 305.81568898 H 10 3 2 2.050493920350 108.07821891 186.02378101 H 10 3 2 2.059800829808 110.31426543 66.06869943 H 13 7 5 2.058220392236 110.13349876 65.26684114 H 13 7 5 2.055286036802 109.90755242 304.68144927 H 13 7 5 2.055078802908 108.07290144 184.92516448 H 14 1 2 2.056230917711 109.76833218 54.38475367 H 14 1 2 2.059210210299 110.37465470 294.29404262 H 14 1 2 2.048353138945 107.77746499 174.47496960 Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified ************************************************************ * Program running with 40 parallel MPI-processes * * working on a common directory * ************************************************************ ------------------------------------------------------------------------------ ___ / \ - 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 ... 24 Number of basis functions ... 494 Number of shells ... 194 Maximum angular momentum ... 3 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 ... 796 # of shells in Aux-J ... 260 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 = 194 => 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 ... 18915 Shell pairs after pre-screening ... 15697 Total number of primitive shell pairs ... 58308 Primitive shell pairs kept ... 33994 la=0 lb=0: 3954 shell pairs la=1 lb=0: 4379 shell pairs la=1 lb=1: 1228 shell pairs la=2 lb=0: 2317 shell pairs la=2 lb=1: 1290 shell pairs la=2 lb=2: 363 shell pairs la=3 lb=0: 1105 shell pairs la=3 lb=1: 628 shell pairs la=3 lb=2: 343 shell pairs la=3 lb=3: 90 shell pairs Checking whether 4 symmetric matrices of dimension 494 fit in memory :Max Core in MB = 4096.00 MB in use = 24.79 MB left = 4071.21 MB needed = 3.73 Data fit in memory = YES Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.0 sec) Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 929.390573341353 Eh Diagonalization of the overlap matrix: Smallest eigenvalue ... 3.877e-05 Time for diagonalization ... 0.038 sec Threshold for overlap eigenvalues ... 1.000e-07 Number of eigenvalues below threshold ... 0 Time for construction of square roots ... 0.022 sec Total time needed ... 0.063 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 ... 116072 Total number of batches ... 1826 Average number of points per batch ... 63 Average number of grid points per atom ... 4836 -------------------- COSX GRID GENERATION -------------------- GRIDX 1 ------- General Integration Accuracy IntAcc ... 3.816 Radial Grid Type RadialGrid ... OptM3 with GC (2021) Angular Grid (max. ang.) AngularGrid ... 1 (Lebedev-50) 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 ... on Rotationally invariant grid construction ... off Angular grids for H and He will be reduced by one unit Total number of grid points ... 14815 Total number of batches ... 130 Average number of points per batch ... 113 Average number of grid points per atom ... 617 UseSFitting ... on GRIDX 2 ------- General Integration Accuracy IntAcc ... 4.020 Radial Grid Type RadialGrid ... OptM3 with GC (2021) Angular Grid (max. ang.) AngularGrid ... 2 (Lebedev-110) 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 ... on Rotationally invariant grid construction ... off Angular grids for H and He will be reduced by one unit Total number of grid points ... 32431 Total number of batches ... 267 Average number of points per batch ... 121 Average number of grid points per atom ... 1351 UseSFitting ... on GRIDX 3 ------- General Integration Accuracy IntAcc ... 4.338 Radial Grid Type RadialGrid ... OptM3 with GC (2021) Angular Grid (max. ang.) AngularGrid ... 3 (Lebedev-194) 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 ... on Rotationally invariant grid construction ... off Angular grids for H and He will be reduced by one unit Total number of grid points ... 71209 Total number of batches ... 567 Average number of points per batch ... 125 Average number of grid points per atom ... 2967 UseSFitting ... on Grids setup in 1.4 sec Initializing property integral containers ... done ( 0.0 sec) SHARK setup successfully completed in 1.8 seconds Maximum memory used throughout the entire STARTUP-calculation: 44.9 MB Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified ************************************************************ * Program running with 40 parallel MPI-processes * * working on a common directory * ************************************************************ Occupation numbers will be reassigned to an Aufbau configuration **** ENERGY FILE WAS UPDATED (caffeine_opt_cpcm_wat.en.tmp) **** Finished Guess after 1.0 sec Maximum memory used throughout the entire GUESS-calculation: 33.8 MB Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified ************************************************************ * Program running with 40 parallel MPI-processes * * working on a common directory * ************************************************************ -------------------- CPCM SOLVATION MODEL -------------------- CPCM parameters: Epsilon ... 80.1510 Refrac ... 1.3328 Rsolv ... 1.3000 Surface type ... GAUSSIAN VDW Discretization scheme ... Constant charge density Threshold for H atoms ... 5.0000 (charges/Ang^2) Threshold for non-H atoms ... 5.0000 (charges/Ang^2) Epsilon function type ... CPCM Solvent: ... WATER Radii: Scheme ... Element-dependent radii Radius for N used is 3.5149 Bohr (= 1.8600 Ang.) Radius for C used is 3.8550 Bohr (= 2.0400 Ang.) Radius for O used is 3.4469 Bohr (= 1.8240 Ang.) Radius for H used is 2.4944 Bohr (= 1.3200 Ang.) Calculating surface ... done! ( 0.0s) Cavity surface points ... 2072 Cavity Volume ... 1477.7338 Cavity Surface-area ... 792.4579 Calculating surface distance matrix ... done! ( 0.0s) Performing Cholesky decomposition & store ... done! ( 0.1s) Overall time for CPCM initialization ... 0.1s ----------------------------------------D-I-I-S-------------------------------------------- Iteration Energy (Eh) Delta-E RMSDP MaxDP DIISErr Damp Time(sec) ------------------------------------------------------------------------------------------- *** Starting incremental Fock matrix formation *** 1 -680.2807011352380187 0.00e+00 1.95e-04 1.64e-03 1.31e-02 0.700 1.9 2 -680.2809011499269900 -2.00e-04 1.88e-04 1.55e-03 1.02e-02 0.700 1.1 ***Turning on AO-DIIS*** 3 -680.2810574128160397 -1.56e-04 1.57e-04 1.29e-03 7.59e-03 0.700 1.2 4 -680.2811724016140715 -1.15e-04 4.02e-04 3.23e-03 5.45e-03 0.000 1.0 *** Initializing SOSCF *** ---------------------------------------S-O-S-C-F-------------------------------------- Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec) -------------------------------------------------------------------------------------- 5 -680.2814588838663212 -2.86e-04 2.44e-05 1.73e-04 1.64e-04 1.4 *** Restarting incremental Fock matrix formation *** 6 -680.2814591552665888 -2.71e-07 1.96e-05 1.24e-04 2.39e-05 1.9 7 -680.2814592027169738 -4.75e-08 1.05e-05 5.75e-05 1.39e-05 1.1 8 -680.2814592010330443 1.68e-09 6.95e-06 4.07e-05 2.06e-05 1.3 **** Energy Check signals convergence **** ***************************************************** * SUCCESS * * SCF CONVERGED AFTER 8 CYCLES * ***************************************************** Recomputing exchange energy using gridx3 ... done ( 1.885 sec) Old exchange energy : -17.612732749 Eh New exchange energy : -17.612728315 Eh Exchange energy change after final integration : 0.000004433 Eh Total energy after final integration : -680.281454781 Eh **** ENERGY FILE WAS UPDATED (caffeine_opt_cpcm_wat.en.tmp) **** ---------------- TOTAL SCF ENERGY ---------------- Total Energy : -680.28145478102851 Eh -18511.39949 eV Components: Nuclear Repulsion : 929.39057334135339 Eh 25290.00322 eV Electronic Energy : -1609.64895356156217 Eh -43800.77481 eV One Electron Energy: -2769.51397327187078 Eh -75362.30656 eV Two Electron Energy: 1159.86501971030862 Eh 31561.53174 eV CPCM Dielectric : -0.02307899418197 Eh -0.62801 eV Virial components: Potential Energy : -1357.60423178019096 Eh -36942.28926 eV Kinetic Energy : 677.32277699916244 Eh 18430.88977 eV Virial Ratio : 2.00436819472538 DFT components: N(Alpha) : 51.000049244494 electrons N(Beta) : 51.000049244494 electrons N(Total) : 102.000098488987 electrons E(X) : -70.076309714391 Eh E(C) : -4.158127784162 Eh E(XC) : -74.234437498553 Eh CPCM Solvation Model Properties: Surface-charge : -0.02529277159351 Corrected charge : -0.00000000000000 Outlying charge corr. : 0.00004137502853 Eh 0.00113 eV Free-energy (cav+disp) : This term is not implemented in the current solvation scheme --------------- SCF CONVERGENCE --------------- Last Energy change ... -1.6839e-09 Tolerance : 1.0000e-08 Last MAX-Density change ... 4.0676e-05 Tolerance : 1.0000e-07 Last RMS-Density change ... 6.9523e-06 Tolerance : 5.0000e-09 Last DIIS Error ... 1.6379e-04 Tolerance : 5.0000e-07 Last Orbital Gradient ... 2.0587e-05 Tolerance : 1.0000e-05 Last Orbital Rotation ... 2.3498e-05 Tolerance : 1.0000e-05 Total SCF time: 0 days 0 hours 0 min 14 sec Finished LeanSCF after 15.1 sec Maximum memory used throughout the entire LEANSCF-calculation: 53.9 MB ------------------------- -------------------- FINAL SINGLE POINT ENERGY -680.281454781029 ------------------------- -------------------- Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified ************************************************************ * Program running with 40 parallel MPI-processes * * working on a common directory * ************************************************************ ------------------------------------------------------------------------------ ORCA SCF GRADIENT CALCULATION ------------------------------------------------------------------------------ Nuc. rep. gradient (SHARK) ... done ( 0.0 sec) HCore & Overlap gradient (SHARK) ... done ( 0.1 sec) Split-RIJ-J gradient (SHARK) ... done ( 0.5 sec) done ( 5.6 sec) XC gradient ... done ( 0.8 sec) CPCM gradient ... done ( 0.9 sec) ------------------ CARTESIAN GRADIENT ------------------ 1 N : -0.000566813 -0.000382060 -0.000387666 2 C : 0.000194160 -0.000301422 0.000585391 3 N : -0.000001495 0.000686737 -0.000586068 4 C : 0.000034934 0.000051299 0.000664932 5 C : 0.000826229 0.000275727 0.000188307 6 C : 0.000009817 -0.000174415 -0.000136281 7 N : -0.000494048 -0.000272475 -0.000021972 8 C : 0.000257235 0.000359027 -0.000191501 9 N : -0.000302647 -0.000442253 0.000135455 10 C : -0.000193378 -0.000285570 0.000185052 11 O : 0.000118330 0.000072917 -0.000229442 12 O : 0.000058506 0.000101160 -0.000146898 13 C : -0.000189747 0.000293543 0.000145050 14 C : 0.000228122 0.000116292 -0.000052023 15 H : -0.000049719 -0.000015027 0.000033498 16 H : 0.000076006 0.000011126 0.000048786 17 H : 0.000013053 -0.000048719 -0.000074492 18 H : 0.000007150 0.000061889 0.000025252 19 H : -0.000150912 -0.000081791 -0.000131028 20 H : 0.000166146 -0.000059333 -0.000159534 21 H : -0.000032793 -0.000060198 0.000037474 22 H : 0.000015984 -0.000177605 0.000012374 23 H : 0.000040417 0.000209477 -0.000040579 24 H : -0.000064536 0.000061674 0.000095913 Difference to translation invariance: : 0.0000000000 -0.0000000000 -0.0000000000 Difference to rotation invariance: : -0.0003289736 -0.0000588028 0.0003335702 Norm of the Cartesian gradient ... 0.0021797533 RMS gradient ... 0.0002568864 MAX gradient ... 0.0008262293 ------- TIMINGS ------- Total SCF gradient time .... 7.916 sec Densities .... 0.004 sec ( 0.1%) One electron gradient .... 0.094 sec ( 1.2%) RI-J Coulomb gradient .... 0.548 sec ( 6.9%) COSX gradient .... 5.625 sec ( 71.1%) XC gradient .... 0.758 sec ( 9.6%) CPCM gradient .... 0.879 sec ( 11.1%) A-Matrix (El+Nuc) .... 0.006 sec ( 0.1%) Potential .... 0.873 sec ( 11.0%) Maximum memory used throughout the entire SCFGRAD-calculation: 64.4 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 .... 24 Number of internal coordinates .... 119 Current Energy .... -680.281454781 Eh Current gradient norm .... 0.002179753 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 .... 0.989806431 Lowest eigenvalues of augmented Hessian: -0.000054334 0.000704125 0.003085560 0.008002978 0.013853681 Length of the computed step .... 0.143885916 The final length of the internal step .... 0.143885916 Converting the step to Cartesian space: Initial RMS(Int)= 0.0131900003 Transforming coordinates: Iter 0: RMS(Cart)= 0.0259428497 RMS(Int)= 1.1514039795 done Storing new coordinates .... done The predicted energy change is .... -0.000027729 Previously predicted energy change .... -0.000030516 Actually observed energy change .... -0.000041801 Ratio of predicted to observed change .... 1.369806158 New trust radius .... 0.700000000 .--------------------. ----------------------|Geometry convergence|------------------------- Item value Tolerance Converged --------------------------------------------------------------------- Energy change -0.0000418013 0.0000050000 NO RMS gradient 0.0001307964 0.0001000000 NO MAX gradient 0.0005391535 0.0003000000 NO RMS step 0.0131900003 0.0020000000 NO MAX step 0.0491852561 0.0040000000 NO ------------------------------------------------------------------------- ........................................................ Max(Bonds) 0.0009 Max(Angles) 0.21 Max(Dihed) 2.82 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) 1.3980 0.000006 0.0003 1.3982 2. B(N 2,C 1) 1.3785 -0.000033 -0.0001 1.3784 3. B(C 3,N 0) 1.4120 -0.000019 0.0001 1.4121 4. B(C 4,C 3) 1.4244 -0.000070 0.0001 1.4246 5. B(C 5,C 4) 1.3800 0.000233 -0.0001 1.3799 6. B(C 5,N 2) 1.3717 -0.000050 0.0002 1.3719 7. B(N 6,C 4) 1.3867 0.000539 -0.0009 1.3858 8. B(C 7,N 6) 1.3443 -0.000188 0.0002 1.3445 9. B(N 8,C 7) 1.3320 0.000086 -0.0002 1.3319 10. B(N 8,C 5) 1.3543 0.000307 -0.0005 1.3538 11. B(C 9,N 2) 1.4636 0.000243 0.0004 1.4640 12. B(O 10,C 1) 1.2256 0.000096 -0.0005 1.2252 13. B(O 11,C 3) 1.2287 0.000089 -0.0002 1.2285 14. B(C 12,N 6) 1.4587 0.000173 0.0006 1.4593 15. B(C 13,N 0) 1.4669 0.000296 -0.0002 1.4667 16. B(H 14,C 7) 1.0792 0.000054 -0.0001 1.0791 17. B(H 15,C 9) 1.0882 0.000002 0.0002 1.0884 18. B(H 16,C 9) 1.0851 0.000015 -0.0002 1.0849 19. B(H 17,C 9) 1.0900 -0.000003 -0.0003 1.0897 20. B(H 18,C 12) 1.0892 0.000049 -0.0003 1.0889 21. B(H 19,C 12) 1.0876 -0.000084 0.0002 1.0878 22. B(H 20,C 12) 1.0875 0.000047 -0.0001 1.0874 23. B(H 21,C 13) 1.0881 0.000042 0.0003 1.0884 24. B(H 22,C 13) 1.0897 -0.000045 -0.0003 1.0894 25. B(H 23,C 13) 1.0839 0.000070 -0.0002 1.0838 26. A(C 3,N 0,C 13) 118.17 -0.000265 0.11 118.28 27. A(C 1,N 0,C 13) 115.48 0.000013 -0.03 115.45 28. A(C 1,N 0,C 3) 126.34 0.000252 -0.07 126.27 29. A(N 0,C 1,N 2) 117.66 -0.000232 0.08 117.75 30. A(N 0,C 1,O 10) 120.97 -0.000010 -0.03 120.93 31. A(N 2,C 1,O 10) 121.37 0.000241 -0.05 121.32 32. A(C 1,N 2,C 9) 118.59 0.000002 0.05 118.63 33. A(C 1,N 2,C 5) 119.55 0.000176 -0.03 119.52 34. A(C 5,N 2,C 9) 121.82 -0.000182 0.10 121.92 35. A(N 0,C 3,C 4) 111.74 -0.000129 0.05 111.79 36. A(N 0,C 3,O 11) 121.72 -0.000024 -0.01 121.72 37. A(C 4,C 3,O 11) 126.53 0.000152 -0.05 126.49 38. A(C 3,C 4,N 6) 131.84 0.000195 -0.00 131.84 39. A(C 3,C 4,C 5) 123.05 0.000037 -0.01 123.04 40. A(C 5,C 4,N 6) 105.10 -0.000231 0.02 105.12 41. A(N 2,C 5,C 4) 121.62 -0.000108 0.02 121.63 42. A(C 4,C 5,N 8) 111.49 0.000126 -0.02 111.47 43. A(N 2,C 5,N 8) 126.89 -0.000018 -0.01 126.88 44. A(C 7,N 6,C 12) 126.35 -0.000173 0.01 126.36 45. A(C 4,N 6,C 12) 127.71 0.000135 -0.02 127.68 46. A(C 4,N 6,C 7) 105.93 0.000037 0.02 105.96 47. A(N 8,C 7,H 14) 124.78 -0.000116 0.14 124.92 48. A(N 6,C 7,H 14) 121.67 -0.000106 -0.09 121.58 49. A(N 6,C 7,N 8) 113.55 0.000221 -0.05 113.50 50. A(C 5,N 8,C 7) 103.92 -0.000154 0.03 103.95 51. A(H 15,C 9,H 17) 109.08 0.000020 0.04 109.13 52. A(N 2,C 9,H 17) 110.31 -0.000110 -0.21 110.10 53. A(H 15,C 9,H 16) 109.83 -0.000016 -0.04 109.80 54. A(N 2,C 9,H 16) 108.08 0.000104 -0.02 108.06 55. A(H 16,C 9,H 17) 109.72 0.000017 0.17 109.89 56. A(N 2,C 9,H 15) 109.80 -0.000015 0.05 109.85 57. A(H 19,C 12,H 20) 109.75 0.000107 0.02 109.78 58. A(H 18,C 12,H 20) 109.57 0.000015 0.06 109.62 59. A(N 6,C 12,H 20) 108.07 -0.000043 0.00 108.07 60. A(H 18,C 12,H 19) 109.39 0.000084 0.05 109.44 61. A(N 6,C 12,H 19) 109.91 -0.000154 -0.03 109.88 62. A(N 6,C 12,H 18) 110.13 -0.000010 -0.10 110.03 63. A(H 21,C 13,H 23) 110.24 0.000148 0.03 110.27 64. A(N 0,C 13,H 23) 107.78 -0.000092 -0.03 107.74 65. A(H 21,C 13,H 22) 108.94 -0.000042 0.00 108.94 66. A(N 0,C 13,H 22) 110.37 0.000271 -0.20 110.17 67. A(H 22,C 13,H 23) 109.73 -0.000125 0.15 109.88 68. A(N 0,C 13,H 21) 109.77 -0.000157 0.06 109.83 69. D(N 2,C 1,N 0,C 13) -178.94 0.000154 -0.34 -179.28 70. D(O 10,C 1,N 0,C 3) -178.15 -0.000044 -0.78 -178.94 71. D(O 10,C 1,N 0,C 13) 0.67 -0.000050 -0.38 0.29 72. D(N 2,C 1,N 0,C 3) 2.24 0.000159 -0.75 1.49 73. D(C 5,N 2,C 1,O 10) 178.64 0.000127 0.45 179.10 74. D(C 5,N 2,C 1,N 0) -1.75 -0.000078 0.42 -1.33 75. D(C 9,N 2,C 1,N 0) -179.55 0.000024 0.23 -179.33 76. D(C 9,N 2,C 1,O 10) 0.84 0.000229 0.26 1.10 77. D(O 11,C 3,N 0,C 13) -0.12 0.000041 0.39 0.27 78. D(O 11,C 3,N 0,C 1) 178.68 0.000038 0.79 179.47 79. D(C 4,C 3,N 0,C 1) -1.55 -0.000154 0.63 -0.92 80. D(C 4,C 3,N 0,C 13) 179.65 -0.000152 0.22 179.88 81. D(N 6,C 4,C 3,N 0) -179.86 0.000141 -0.07 -179.93 82. D(C 5,C 4,C 3,O 11) -179.74 -0.000128 -0.40 -180.14 83. D(C 5,C 4,C 3,N 0) 0.50 0.000076 -0.23 0.27 84. D(N 6,C 4,C 3,O 11) -0.10 -0.000063 -0.24 -0.34 85. D(N 8,C 5,C 4,N 6) -0.09 -0.000113 0.10 0.01 86. D(N 8,C 5,C 4,C 3) 179.63 -0.000061 0.22 179.85 87. D(N 2,C 5,C 4,C 3) -0.22 -0.000019 -0.01 -0.23 88. D(N 8,C 5,N 2,C 9) -1.24 -0.000032 -0.18 -1.42 89. D(N 2,C 5,C 4,N 6) -179.94 -0.000070 -0.14 -180.08 90. D(N 8,C 5,N 2,C 1) -178.97 0.000069 -0.36 -179.33 91. D(C 4,C 5,N 2,C 9) 178.59 -0.000081 0.10 178.68 92. D(C 4,C 5,N 2,C 1) 0.85 0.000020 -0.08 0.78 93. D(C 12,N 6,C 4,C 5) -178.88 0.000113 -0.20 -179.08 94. D(C 12,N 6,C 4,C 3) 1.43 0.000056 -0.34 1.10 95. D(C 7,N 6,C 4,C 5) -0.01 0.000092 -0.07 -0.08 96. D(C 7,N 6,C 4,C 3) -179.70 0.000035 -0.21 -179.91 97. D(H 14,C 7,N 6,C 4) 179.96 -0.000034 -0.02 179.93 98. D(N 8,C 7,N 6,C 12) 179.00 -0.000061 0.12 179.12 99. D(N 8,C 7,N 6,C 4) 0.11 -0.000046 -0.00 0.11 100. D(H 14,C 7,N 6,C 12) -1.15 -0.000050 0.10 -1.05 101. D(C 5,N 8,C 7,H 14) 180.00 -0.000034 0.08 180.07 102. D(C 5,N 8,C 7,N 6) -0.16 -0.000022 0.07 -0.10 103. D(C 7,N 8,C 5,C 4) 0.15 0.000084 -0.10 0.05 104. D(C 7,N 8,C 5,N 2) 179.99 0.000039 0.15 180.15 105. D(H 17,C 9,N 2,C 1) 66.07 -0.000005 -1.97 64.10 106. D(H 16,C 9,N 2,C 5) 8.27 0.000111 -2.08 6.20 107. D(H 16,C 9,N 2,C 1) -173.98 0.000015 -1.89 -175.87 108. D(H 15,C 9,N 2,C 5) 128.06 0.000145 -2.10 125.96 109. D(H 15,C 9,N 2,C 1) -54.18 0.000049 -1.92 -56.10 110. D(H 20,C 12,N 6,C 4) -175.07 0.000144 -1.42 -176.50 111. D(H 19,C 12,N 6,C 7) 126.03 0.000179 -1.56 124.47 112. D(H 19,C 12,N 6,C 4) -55.32 0.000158 -1.41 -56.73 113. D(H 18,C 12,N 6,C 7) -113.39 0.000179 -1.58 -114.97 114. D(H 18,C 12,N 6,C 4) 65.27 0.000157 -1.43 63.84 115. D(H 23,C 13,N 0,C 1) 174.47 -0.000029 2.42 176.89 116. D(H 22,C 13,N 0,C 3) 113.22 -0.000078 2.82 116.04 117. D(H 22,C 13,N 0,C 1) -65.71 -0.000080 2.46 -63.25 118. D(H 21,C 13,N 0,C 3) -126.69 -0.000060 2.73 -123.96 119. D(H 21,C 13,N 0,C 1) 54.38 -0.000062 2.37 56.75 ---------------------------------------------------------------------------- Geometry step timings: Preparation and reading OPT file: 0.000 s ( 0.603 %) Internal coordinates : 0.000 s ( 0.603 %) B/P matrices and projection : 0.002 s (38.281 %) Hessian update/contruction : 0.001 s (12.150 %) Making the step : 0.001 s (30.116 %) Converting the step to Cartesian: 0.000 s ( 3.468 %) Storing new data : 0.000 s ( 0.819 %) Checking convergence : 0.000 s ( 0.840 %) Final printing : 0.001 s (13.119 %) Total time : 0.005 s Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Time for energy+gradient : 27.944 s Time for complete geometry iter : 28.687 s ************************************************************* * GEOMETRY OPTIMIZATION CYCLE 14 * ************************************************************* --------------------------------- CARTESIAN COORDINATES (ANGSTROEM) --------------------------------- N 1.538489 0.647302 -0.062650 C 1.684814 -0.740832 -0.144408 N 0.541583 -1.510058 -0.106463 C 0.323774 1.351788 0.086201 C -0.796005 0.472158 0.127105 C -0.678812 -0.899756 0.035955 N -2.154778 0.710958 0.257791 C -2.746062 -0.496379 0.235519 N -1.887457 -1.505957 0.103519 C 0.674396 -2.966368 -0.175461 O 2.792889 -1.251911 -0.253982 O 0.292830 2.577729 0.158944 C -2.826705 2.001276 0.372864 C 2.785325 1.417206 -0.124201 H -3.816424 -0.603042 0.321702 H 1.223473 -3.245361 -1.072877 H -0.322227 -3.393855 -0.206707 H 1.208885 -3.335607 0.699403 H -2.680944 2.580176 -0.537784 H -2.425896 2.552704 1.220525 H -3.887837 1.816911 0.522422 H 3.322716 1.176966 -1.039718 H 3.417375 1.177512 0.730070 H 2.525200 2.469139 -0.106470 ---------------------------- CARTESIAN COORDINATES (A.U.) ---------------------------- NO LB ZA FRAG MASS X Y Z 0 N 7.0000 0 14.007 2.907323 1.223223 -0.118392 1 C 6.0000 0 12.011 3.183836 -1.399970 -0.272891 2 N 7.0000 0 14.007 1.023444 -2.853596 -0.201185 3 C 6.0000 0 12.011 0.611845 2.554509 0.162897 4 C 6.0000 0 12.011 -1.504232 0.892249 0.240193 5 C 6.0000 0 12.011 -1.282769 -1.700292 0.067946 6 N 7.0000 0 14.007 -4.071941 1.343516 0.487155 7 C 6.0000 0 12.011 -5.189304 -0.938021 0.445066 8 N 7.0000 0 14.007 -3.566776 -2.845846 0.195622 9 C 6.0000 0 12.011 1.274423 -5.605623 -0.331573 10 O 8.0000 0 15.999 5.277795 -2.365769 -0.479957 11 O 8.0000 0 15.999 0.553368 4.871203 0.300361 12 C 6.0000 0 12.011 -5.341698 3.781864 0.704611 13 C 6.0000 0 12.011 5.263502 2.678131 -0.234706 14 H 1.0000 0 1.008 -7.211996 -1.139585 0.607929 15 H 1.0000 0 1.008 2.312029 -6.132844 -2.027443 16 H 1.0000 0 1.008 -0.608922 -6.413456 -0.390619 17 H 1.0000 0 1.008 2.284461 -6.303384 1.321681 18 H 1.0000 0 1.008 -5.066251 4.875826 -1.016265 19 H 1.0000 0 1.008 -4.584278 4.823912 2.306458 20 H 1.0000 0 1.008 -7.346948 3.433464 0.987235 21 H 1.0000 0 1.008 6.279023 2.224144 -1.964782 22 H 1.0000 0 1.008 6.457904 2.225175 1.379632 23 H 1.0000 0 1.008 4.771936 4.665997 -0.201199 -------------------------------- INTERNAL COORDINATES (ANGSTROEM) -------------------------------- N 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 1.398217166240 0.00000000 0.00000000 N 2 1 0 1.378449580554 117.74969579 0.00000000 C 1 2 3 1.412086878033 126.26257187 1.49487054 C 4 1 2 1.424544985707 111.78703822 359.07689547 C 3 2 1 1.371902324239 119.49706497 358.66775997 N 5 4 1 1.385773749277 131.83958420 180.06742883 C 7 5 4 1.344535057231 105.95596111 180.09815511 N 8 7 5 1.331868475368 113.50364762 0.11230094 C 3 2 1 1.463980305728 118.59243538 180.68247873 O 2 1 3 1.225168769970 120.93196361 179.57681935 O 4 1 2 1.228487558391 121.72032406 179.46618821 C 7 5 4 1.459331673962 127.68099562 1.09997495 C 1 2 3 1.466676915507 115.45022731 180.71540865 H 8 7 5 1.079110916793 121.57652430 179.93629233 H 10 3 2 1.088429168473 109.85302105 303.89583527 H 10 3 2 1.084886899846 108.05873603 184.12970413 H 10 3 2 1.089680630873 110.10455355 64.10386028 H 13 7 5 1.088876132888 110.02888585 63.83626121 H 13 7 5 1.087773047308 109.87774747 303.26862807 H 13 7 5 1.087363840008 108.07470164 183.50258234 H 14 1 2 1.088427657083 109.82579030 56.75098574 H 14 1 2 1.089366402939 110.17100786 296.74959009 H 14 1 2 1.083763551011 107.74512121 176.89076243 --------------------------- INTERNAL COORDINATES (A.U.) --------------------------- N 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 2.642247519940 0.00000000 0.00000000 N 2 1 0 2.604892196666 117.74969579 0.00000000 C 1 2 3 2.668457476786 126.26257187 1.49487054 C 4 1 2 2.691999888436 111.78703822 359.07689547 C 3 2 1 2.592519675301 119.49706497 358.66775997 N 5 4 1 2.618732869711 131.83958420 180.06742883 C 7 5 4 2.540803035623 105.95596111 180.09815511 N 8 7 5 2.516866664848 113.50364762 0.11230094 C 3 2 1 2.766521843280 118.59243538 180.68247873 O 2 1 3 2.315233443076 120.93196361 179.57681935 O 4 1 2 2.321505044288 121.72032406 179.46618821 C 7 5 4 2.757737202345 127.68099562 1.09997495 C 1 2 3 2.771617697252 115.45022731 180.71540865 H 8 7 5 2.039224100863 121.57652430 179.93629233 H 10 3 2 2.056833044586 109.85302105 303.89583527 H 10 3 2 2.050139126988 108.05873603 184.12970413 H 10 3 2 2.059197965788 110.10455355 64.10386028 H 13 7 5 2.057677684921 110.02888585 63.83626121 H 13 7 5 2.055593155274 109.87774747 303.26862807 H 13 7 5 2.054819865545 108.07470164 183.50258234 H 14 1 2 2.056830188472 109.82579030 56.75098574 H 14 1 2 2.058604161049 110.17100786 296.74959009 H 14 1 2 2.048016305336 107.74512121 176.89076243 Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified ************************************************************ * Program running with 40 parallel MPI-processes * * working on a common directory * ************************************************************ ------------------------------------------------------------------------------ ___ / \ - 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 ... 24 Number of basis functions ... 494 Number of shells ... 194 Maximum angular momentum ... 3 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 ... 796 # of shells in Aux-J ... 260 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 = 194 => 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 ... 18915 Shell pairs after pre-screening ... 15696 Total number of primitive shell pairs ... 58308 Primitive shell pairs kept ... 34001 la=0 lb=0: 3954 shell pairs la=1 lb=0: 4377 shell pairs la=1 lb=1: 1228 shell pairs la=2 lb=0: 2318 shell pairs la=2 lb=1: 1291 shell pairs la=2 lb=2: 363 shell pairs la=3 lb=0: 1105 shell pairs la=3 lb=1: 627 shell pairs la=3 lb=2: 343 shell pairs la=3 lb=3: 90 shell pairs Checking whether 4 symmetric matrices of dimension 494 fit in memory :Max Core in MB = 4096.00 MB in use = 24.79 MB left = 4071.21 MB needed = 3.73 Data fit in memory = YES Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.0 sec) Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 929.450178564318 Eh Diagonalization of the overlap matrix: Smallest eigenvalue ... 3.878e-05 Time for diagonalization ... 0.038 sec Threshold for overlap eigenvalues ... 1.000e-07 Number of eigenvalues below threshold ... 0 Time for construction of square roots ... 0.022 sec Total time needed ... 0.064 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 ... 116069 Total number of batches ... 1824 Average number of points per batch ... 63 Average number of grid points per atom ... 4836 -------------------- COSX GRID GENERATION -------------------- GRIDX 1 ------- General Integration Accuracy IntAcc ... 3.816 Radial Grid Type RadialGrid ... OptM3 with GC (2021) Angular Grid (max. ang.) AngularGrid ... 1 (Lebedev-50) 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 ... on Rotationally invariant grid construction ... off Angular grids for H and He will be reduced by one unit Total number of grid points ... 14812 Total number of batches ... 130 Average number of points per batch ... 113 Average number of grid points per atom ... 617 UseSFitting ... on GRIDX 2 ------- General Integration Accuracy IntAcc ... 4.020 Radial Grid Type RadialGrid ... OptM3 with GC (2021) Angular Grid (max. ang.) AngularGrid ... 2 (Lebedev-110) 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 ... on Rotationally invariant grid construction ... off Angular grids for H and He will be reduced by one unit Total number of grid points ... 32435 Total number of batches ... 266 Average number of points per batch ... 121 Average number of grid points per atom ... 1351 UseSFitting ... on GRIDX 3 ------- General Integration Accuracy IntAcc ... 4.338 Radial Grid Type RadialGrid ... OptM3 with GC (2021) Angular Grid (max. ang.) AngularGrid ... 3 (Lebedev-194) 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 ... on Rotationally invariant grid construction ... off Angular grids for H and He will be reduced by one unit Total number of grid points ... 71209 Total number of batches ... 568 Average number of points per batch ... 125 Average number of grid points per atom ... 2967 UseSFitting ... on Grids setup in 1.4 sec Initializing property integral containers ... done ( 0.0 sec) SHARK setup successfully completed in 1.8 seconds Maximum memory used throughout the entire STARTUP-calculation: 44.9 MB Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified ************************************************************ * Program running with 40 parallel MPI-processes * * working on a common directory * ************************************************************ Occupation numbers will be reassigned to an Aufbau configuration **** ENERGY FILE WAS UPDATED (caffeine_opt_cpcm_wat.en.tmp) **** Finished Guess after 0.8 sec Maximum memory used throughout the entire GUESS-calculation: 33.8 MB Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified ************************************************************ * Program running with 40 parallel MPI-processes * * working on a common directory * ************************************************************ -------------------- CPCM SOLVATION MODEL -------------------- CPCM parameters: Epsilon ... 80.1510 Refrac ... 1.3328 Rsolv ... 1.3000 Surface type ... GAUSSIAN VDW Discretization scheme ... Constant charge density Threshold for H atoms ... 5.0000 (charges/Ang^2) Threshold for non-H atoms ... 5.0000 (charges/Ang^2) Epsilon function type ... CPCM Solvent: ... WATER Radii: Scheme ... Element-dependent radii Radius for N used is 3.5149 Bohr (= 1.8600 Ang.) Radius for C used is 3.8550 Bohr (= 2.0400 Ang.) Radius for O used is 3.4469 Bohr (= 1.8240 Ang.) Radius for H used is 2.4944 Bohr (= 1.3200 Ang.) Calculating surface ... done! ( 0.0s) Cavity surface points ... 2081 Cavity Volume ... 1477.5213 Cavity Surface-area ... 792.4388 Calculating surface distance matrix ... done! ( 0.0s) Performing Cholesky decomposition & store ... done! ( 0.1s) Overall time for CPCM initialization ... 0.1s ----------------------------------------D-I-I-S-------------------------------------------- Iteration Energy (Eh) Delta-E RMSDP MaxDP DIISErr Damp Time(sec) ------------------------------------------------------------------------------------------- *** Starting incremental Fock matrix formation *** 1 -680.2805622222590500 0.00e+00 2.22e-04 1.62e-03 1.32e-02 0.700 1.9 2 -680.2808089546042538 -2.47e-04 2.14e-04 1.53e-03 1.03e-02 0.700 1.1 ***Turning on AO-DIIS*** 3 -680.2810018506070264 -1.93e-04 1.78e-04 1.28e-03 7.63e-03 0.700 1.3 4 -680.2811438478786386 -1.42e-04 4.57e-04 3.20e-03 5.48e-03 0.000 1.0 *** Initializing SOSCF *** ---------------------------------------S-O-S-C-F-------------------------------------- Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec) -------------------------------------------------------------------------------------- 5 -680.2814977019854723 -3.54e-04 2.72e-05 1.75e-04 1.65e-04 1.5 *** Restarting incremental Fock matrix formation *** 6 -680.2814980258565356 -3.24e-07 2.07e-05 1.27e-04 2.37e-05 1.6 7 -680.2814980954544808 -6.96e-08 5.63e-06 2.77e-05 6.28e-06 1.2 8 -680.2814980942548573 1.20e-09 2.52e-06 1.91e-05 1.34e-05 1.0 **** Energy Check signals convergence **** ***************************************************** * SUCCESS * * SCF CONVERGED AFTER 8 CYCLES * ***************************************************** Recomputing exchange energy using gridx3 ... done ( 1.835 sec) Old exchange energy : -17.612991734 Eh New exchange energy : -17.612992821 Eh Exchange energy change after final integration : -0.000001086 Eh Total energy after final integration : -680.281499174 Eh **** ENERGY FILE WAS UPDATED (caffeine_opt_cpcm_wat.en.tmp) **** ---------------- TOTAL SCF ENERGY ---------------- Total Energy : -680.28149917372752 Eh -18511.40069 eV Components: Nuclear Repulsion : 929.45017856431832 Eh 25291.62516 eV Electronic Energy : -1609.70860121657302 Eh -43802.39791 eV One Electron Energy: -2769.63645806388922 Eh -75365.63954 eV Two Electron Energy: 1159.92785684731621 Eh 31563.24163 eV CPCM Dielectric : -0.02307543498402 Eh -0.62791 eV Virial components: Potential Energy : -1357.60912004380134 Eh -36942.42227 eV Kinetic Energy : 677.32762087007393 Eh 18431.02158 eV Virial Ratio : 2.00436107758290 DFT components: N(Alpha) : 51.000054545991 electrons N(Beta) : 51.000054545991 electrons N(Total) : 102.000109091982 electrons E(X) : -70.077155205494 Eh E(C) : -4.158180378554 Eh E(XC) : -74.235335584047 Eh CPCM Solvation Model Properties: Surface-charge : -0.02528395630593 Corrected charge : 0.00000000000000 Outlying charge corr. : 0.00004134714526 Eh 0.00113 eV Free-energy (cav+disp) : This term is not implemented in the current solvation scheme --------------- SCF CONVERGENCE --------------- Last Energy change ... -1.1996e-09 Tolerance : 1.0000e-08 Last MAX-Density change ... 1.9131e-05 Tolerance : 1.0000e-07 Last RMS-Density change ... 2.5158e-06 Tolerance : 5.0000e-09 Last DIIS Error ... 1.6514e-04 Tolerance : 5.0000e-07 Last Orbital Gradient ... 1.3385e-05 Tolerance : 1.0000e-05 Last Orbital Rotation ... 1.6570e-05 Tolerance : 1.0000e-05 Total SCF time: 0 days 0 hours 0 min 14 sec Finished LeanSCF after 14.8 sec Maximum memory used throughout the entire LEANSCF-calculation: 54.0 MB ------------------------- -------------------- FINAL SINGLE POINT ENERGY -680.281499173728 ------------------------- -------------------- Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified ************************************************************ * Program running with 40 parallel MPI-processes * * working on a common directory * ************************************************************ ------------------------------------------------------------------------------ ORCA SCF GRADIENT CALCULATION ------------------------------------------------------------------------------ Nuc. rep. gradient (SHARK) ... done ( 0.0 sec) HCore & Overlap gradient (SHARK) ... done ( 0.1 sec) Split-RIJ-J gradient (SHARK) ... done ( 0.4 sec) done ( 5.7 sec) XC gradient ... done ( 0.8 sec) CPCM gradient ... done ( 0.8 sec) ------------------ CARTESIAN GRADIENT ------------------ 1 N : 0.000074251 0.000140201 -0.000470022 2 C : 0.000469277 -0.000444358 0.000779050 3 N : 0.000320667 0.000290011 -0.000735441 4 C : -0.000100150 0.000071678 0.001016637 5 C : 0.000028589 0.000372406 -0.000079268 6 C : -0.000129898 0.000002366 0.000193551 7 N : 0.000311458 -0.000578286 0.000096385 8 C : 0.000051837 -0.000153904 -0.000255554 9 N : 0.000053600 0.000008082 -0.000013732 10 C : -0.000392818 -0.000857413 0.000286842 11 O : -0.000642247 0.000350958 -0.000293604 12 O : 0.000033793 -0.000273360 -0.000403737 13 C : -0.000582414 0.000696798 0.000128971 14 C : 0.000387055 0.000440355 -0.000158129 15 H : 0.000000405 0.000217592 0.000069473 16 H : 0.000023446 0.000076501 0.000006581 17 H : 0.000068878 0.000032927 -0.000189943 18 H : 0.000101252 0.000348775 0.000050136 19 H : -0.000031879 -0.000210659 -0.000126125 20 H : 0.000212875 -0.000168417 -0.000099979 21 H : 0.000023548 -0.000035054 -0.000001258 22 H : -0.000075759 -0.000325372 0.000039060 23 H : -0.000070206 0.000032626 -0.000005450 24 H : -0.000135561 -0.000034455 0.000165556 Difference to translation invariance: : 0.0000000000 -0.0000000000 -0.0000000000 Difference to rotation invariance: : -0.0003768025 -0.0001605443 0.0003658940 Norm of the Cartesian gradient ... 0.0027153723 RMS gradient ... 0.0003200097 MAX gradient ... 0.0010166372 ------- TIMINGS ------- Total SCF gradient time .... 7.827 sec Densities .... 0.004 sec ( 0.1%) One electron gradient .... 0.094 sec ( 1.2%) RI-J Coulomb gradient .... 0.433 sec ( 5.5%) COSX gradient .... 5.743 sec ( 73.4%) XC gradient .... 0.778 sec ( 9.9%) CPCM gradient .... 0.767 sec ( 9.8%) A-Matrix (El+Nuc) .... 0.006 sec ( 0.1%) Potential .... 0.762 sec ( 9.7%) Maximum memory used throughout the entire SCFGRAD-calculation: 64.4 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 .... 24 Number of internal coordinates .... 119 Current Energy .... -680.281499174 Eh Current gradient norm .... 0.002715372 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 .... 0.988163257 Lowest eigenvalues of augmented Hessian: -0.000047413 0.000642846 0.002056923 0.007175828 0.013824002 Length of the computed step .... 0.155243499 The final length of the internal step .... 0.155243499 Converting the step to Cartesian space: Initial RMS(Int)= 0.0142311482 Transforming coordinates: Iter 0: RMS(Cart)= 0.0273251518 RMS(Int)= 1.1512177877 done Storing new coordinates .... done The predicted energy change is .... -0.000024278 Previously predicted energy change .... -0.000027729 Actually observed energy change .... -0.000044393 Ratio of predicted to observed change .... 1.600927339 New trust radius .... 0.466666667 .--------------------. ----------------------|Geometry convergence|------------------------- Item value Tolerance Converged --------------------------------------------------------------------- Energy change -0.0000443927 0.0000050000 NO RMS gradient 0.0001524008 0.0001000000 NO MAX gradient 0.0007010030 0.0003000000 NO RMS step 0.0142311482 0.0020000000 NO MAX step 0.0497791304 0.0040000000 NO ------------------------------------------------------------------------- ........................................................ Max(Bonds) 0.0006 Max(Angles) 0.17 Max(Dihed) 2.85 Max(Improp) 0.00 --------------------------------------------------------------------- The optimization has not yet converged - more geometry cycles are needed --------------------------------------------------------------------------- Redundant Internal Coordinates (Angstroem and degrees) Definition Value dE/dq Step New-Value ---------------------------------------------------------------------------- 1. B(C 1,N 0) 1.3982 0.000134 0.0001 1.3983 2. B(N 2,C 1) 1.3784 -0.000042 -0.0001 1.3783 3. B(C 3,N 0) 1.4121 0.000062 -0.0001 1.4120 4. B(C 4,C 3) 1.4245 -0.000061 0.0001 1.4247 5. B(C 5,C 4) 1.3799 0.000114 -0.0001 1.3798 6. B(C 5,N 2) 1.3719 0.000078 -0.0000 1.3719 7. B(N 6,C 4) 1.3858 -0.000043 -0.0006 1.3851 8. B(C 7,N 6) 1.3445 -0.000149 0.0004 1.3449 9. B(N 8,C 7) 1.3319 -0.000049 -0.0001 1.3318 10. B(N 8,C 5) 1.3538 -0.000013 -0.0003 1.3535 11. B(C 9,N 2) 1.4640 0.000373 -0.0000 1.4639 12. B(O 10,C 1) 1.2252 -0.000701 0.0000 1.2252 13. B(O 11,C 3) 1.2285 -0.000298 0.0000 1.2285 14. B(C 12,N 6) 1.4593 0.000421 0.0001 1.4594 15. B(C 13,N 0) 1.4667 0.000146 -0.0002 1.4665 16. B(H 14,C 7) 1.0791 -0.000016 -0.0001 1.0790 17. B(H 15,C 9) 1.0884 -0.000009 0.0003 1.0887 18. B(H 16,C 9) 1.0849 -0.000068 -0.0000 1.0848 19. B(H 17,C 9) 1.0897 -0.000035 -0.0003 1.0894 20. B(H 18,C 12) 1.0889 -0.000014 -0.0003 1.0886 21. B(H 19,C 12) 1.0878 -0.000079 0.0003 1.0880 22. B(H 20,C 12) 1.0874 -0.000019 -0.0001 1.0873 23. B(H 21,C 13) 1.0884 0.000001 0.0003 1.0888 24. B(H 22,C 13) 1.0894 -0.000049 -0.0003 1.0891 25. B(H 23,C 13) 1.0838 -0.000001 -0.0001 1.0837 26. A(C 3,N 0,C 13) 118.28 0.000056 0.07 118.36 27. A(C 1,N 0,C 13) 115.45 0.000042 -0.03 115.42 28. A(C 1,N 0,C 3) 126.26 -0.000098 -0.04 126.23 29. A(N 0,C 1,N 2) 117.75 0.000091 0.05 117.80 30. A(N 0,C 1,O 10) 120.93 -0.000093 -0.02 120.92 31. A(N 2,C 1,O 10) 121.32 -0.000000 -0.04 121.28 32. A(C 1,N 2,C 9) 118.59 0.000146 0.02 118.61 33. A(C 1,N 2,C 5) 119.50 -0.000065 -0.01 119.49 34. A(C 5,N 2,C 9) 121.88 -0.000084 0.10 121.98 35. A(N 0,C 3,C 4) 111.79 0.000059 0.03 111.82 36. A(N 0,C 3,O 11) 121.72 -0.000101 0.01 121.73 37. A(C 4,C 3,O 11) 126.49 0.000040 -0.04 126.45 38. A(C 3,C 4,N 6) 131.84 0.000160 -0.01 131.83 39. A(C 3,C 4,C 5) 123.04 -0.000017 -0.01 123.03 40. A(C 5,C 4,N 6) 105.12 -0.000143 0.02 105.14 41. A(N 2,C 5,C 4) 121.65 0.000027 0.01 121.66 42. A(C 4,C 5,N 8) 111.47 0.000056 -0.02 111.45 43. A(N 2,C 5,N 8) 126.88 -0.000084 0.02 126.90 44. A(C 7,N 6,C 12) 126.35 -0.000141 0.02 126.38 45. A(C 4,N 6,C 12) 127.68 0.000028 -0.02 127.66 46. A(C 4,N 6,C 7) 105.96 0.000112 0.00 105.96 47. A(N 8,C 7,H 14) 124.92 0.000214 0.10 125.02 48. A(N 6,C 7,H 14) 121.58 -0.000243 -0.06 121.51 49. A(N 6,C 7,N 8) 113.50 0.000029 -0.04 113.47 50. A(C 5,N 8,C 7) 103.95 -0.000054 0.03 103.98 51. A(H 15,C 9,H 17) 109.13 0.000171 0.02 109.15 52. A(N 2,C 9,H 17) 110.10 -0.000493 -0.10 110.00 53. A(H 15,C 9,H 16) 109.80 -0.000014 -0.02 109.77 54. A(N 2,C 9,H 16) 108.06 0.000137 -0.05 108.01 55. A(H 16,C 9,H 17) 109.89 0.000275 0.08 109.97 56. A(N 2,C 9,H 15) 109.85 -0.000077 0.07 109.93 57. A(H 19,C 12,H 20) 109.78 0.000164 -0.02 109.76 58. A(H 18,C 12,H 20) 109.62 0.000089 0.03 109.66 59. A(N 6,C 12,H 20) 108.07 0.000052 -0.02 108.05 60. A(H 18,C 12,H 19) 109.44 0.000224 0.02 109.47 61. A(N 6,C 12,H 19) 109.88 -0.000307 0.04 109.91 62. A(N 6,C 12,H 18) 110.03 -0.000224 -0.05 109.98 63. A(H 21,C 13,H 23) 110.27 0.000341 -0.06 110.22 64. A(N 0,C 13,H 23) 107.75 -0.000123 -0.02 107.73 65. A(H 21,C 13,H 22) 108.94 0.000087 -0.00 108.94 66. A(N 0,C 13,H 22) 110.17 -0.000008 -0.17 110.00 67. A(H 22,C 13,H 23) 109.88 0.000013 0.13 110.01 68. A(N 0,C 13,H 21) 109.83 -0.000311 0.11 109.94 69. D(N 2,C 1,N 0,C 13) -179.28 0.000166 -0.47 -179.75 70. D(O 10,C 1,N 0,C 3) -178.93 -0.000119 -0.75 -179.68 71. D(O 10,C 1,N 0,C 13) 0.29 -0.000115 -0.26 0.03 72. D(N 2,C 1,N 0,C 3) 1.49 0.000161 -0.96 0.53 73. D(C 5,N 2,C 1,O 10) 179.09 0.000192 0.42 179.51 74. D(C 5,N 2,C 1,N 0) -1.33 -0.000090 0.63 -0.70 75. D(C 9,N 2,C 1,N 0) -179.32 0.000010 -0.03 -179.34 76. D(C 9,N 2,C 1,O 10) 1.11 0.000292 -0.24 0.87 77. D(O 11,C 3,N 0,C 13) 0.27 0.000149 0.06 0.33 78. D(O 11,C 3,N 0,C 1) 179.47 0.000154 0.57 180.04 79. D(C 4,C 3,N 0,C 1) -0.92 -0.000162 0.78 -0.14 80. D(C 4,C 3,N 0,C 13) 179.88 -0.000166 0.28 180.15 81. D(N 6,C 4,C 3,N 0) -179.93 0.000144 -0.07 -180.00 82. D(C 5,C 4,C 3,O 11) 179.85 -0.000228 -0.11 179.74 83. D(C 5,C 4,C 3,N 0) 0.26 0.000106 -0.34 -0.08 84. D(N 6,C 4,C 3,O 11) -0.34 -0.000191 0.16 -0.19 85. D(N 8,C 5,C 4,N 6) 0.01 -0.000048 -0.08 -0.07 86. D(N 8,C 5,C 4,C 3) 179.86 -0.000018 0.13 179.99 87. D(N 2,C 5,C 4,C 3) -0.23 -0.000056 0.11 -0.12 88. D(N 8,C 5,N 2,C 9) -1.41 -0.000099 0.41 -1.01 89. D(N 2,C 5,C 4,N 6) 179.92 -0.000085 -0.09 179.83 90. D(N 8,C 5,N 2,C 1) -179.33 -0.000001 -0.26 -179.59 91. D(C 4,C 5,N 2,C 9) 178.69 -0.000055 0.41 179.11 92. D(C 4,C 5,N 2,C 1) 0.78 0.000043 -0.25 0.52 93. D(C 12,N 6,C 4,C 5) -179.07 0.000084 -0.26 -179.33 94. D(C 12,N 6,C 4,C 3) 1.10 0.000052 -0.50 0.60 95. D(C 7,N 6,C 4,C 5) -0.07 0.000040 0.12 0.05 96. D(C 7,N 6,C 4,C 3) -179.90 0.000007 -0.11 -180.01 97. D(H 14,C 7,N 6,C 4) 179.94 -0.000028 -0.05 179.88 98. D(N 8,C 7,N 6,C 12) 179.13 -0.000062 0.27 179.40 99. D(N 8,C 7,N 6,C 4) 0.11 -0.000020 -0.12 -0.00 100. D(H 14,C 7,N 6,C 12) -1.05 -0.000069 0.33 -0.72 101. D(C 5,N 8,C 7,H 14) -179.92 0.000000 0.00 -179.92 102. D(C 5,N 8,C 7,N 6) -0.10 -0.000008 0.06 -0.04 103. D(C 7,N 8,C 5,C 4) 0.05 0.000035 0.02 0.07 104. D(C 7,N 8,C 5,N 2) -179.85 0.000075 0.03 -179.82 105. D(H 17,C 9,N 2,C 1) 64.10 -0.000105 -1.77 62.33 106. D(H 16,C 9,N 2,C 5) 6.19 0.000126 -2.44 3.76 107. D(H 16,C 9,N 2,C 1) -175.87 0.000024 -1.77 -177.64 108. D(H 15,C 9,N 2,C 5) 125.96 0.000146 -2.45 123.51 109. D(H 15,C 9,N 2,C 1) -56.10 0.000044 -1.79 -57.89 110. D(H 20,C 12,N 6,C 4) -176.50 0.000078 -1.80 -178.29 111. D(H 19,C 12,N 6,C 7) 124.46 0.000179 -2.27 122.19 112. D(H 19,C 12,N 6,C 4) -56.73 0.000128 -1.81 -58.54 113. D(H 18,C 12,N 6,C 7) -114.97 0.000119 -2.25 -117.22 114. D(H 18,C 12,N 6,C 4) 63.84 0.000069 -1.79 62.04 115. D(H 23,C 13,N 0,C 1) 176.89 0.000046 2.35 179.24 116. D(H 22,C 13,N 0,C 3) 116.04 -0.000015 2.85 118.89 117. D(H 22,C 13,N 0,C 1) -63.25 -0.000018 2.40 -60.85 118. D(H 21,C 13,N 0,C 3) -123.96 -0.000110 2.82 -121.15 119. D(H 21,C 13,N 0,C 1) 56.75 -0.000112 2.36 59.11 ---------------------------------------------------------------------------- Geometry step timings: Preparation and reading OPT file: 0.000 s ( 0.636 %) Internal coordinates : 0.000 s ( 0.965 %) B/P matrices and projection : 0.002 s (37.925 %) Hessian update/contruction : 0.001 s (11.603 %) Making the step : 0.001 s (30.774 %) Converting the step to Cartesian: 0.000 s ( 3.641 %) Storing new data : 0.000 s ( 0.812 %) Checking convergence : 0.000 s ( 0.855 %) Final printing : 0.001 s (12.722 %) Total time : 0.005 s Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Time for energy+gradient : 27.279 s Time for complete geometry iter : 28.021 s ************************************************************* * GEOMETRY OPTIMIZATION CYCLE 15 * ************************************************************* --------------------------------- CARTESIAN COORDINATES (ANGSTROEM) --------------------------------- N 1.538151 0.647831 -0.060849 C 1.683913 -0.740257 -0.145075 N 0.541876 -1.510610 -0.098848 C 0.322410 1.352100 0.079305 C -0.796887 0.471947 0.126090 C -0.678805 -0.900167 0.040778 N -2.155276 0.711054 0.253274 C -2.746446 -0.496844 0.237545 N -1.887052 -1.506243 0.110522 C 0.675947 -2.966609 -0.170864 O 2.791601 -1.251051 -0.260095 O 0.289952 2.578419 0.144860 C -2.826580 2.001867 0.367164 C 2.785531 1.416596 -0.120907 H -3.816885 -0.602070 0.323741 H 1.190302 -3.246920 -1.088525 H -0.320277 -3.395987 -0.162701 H 1.245146 -3.331100 0.683522 H -2.651090 2.592805 -0.530101 H -2.450574 2.539858 1.234936 H -3.892174 1.818498 0.481736 H 3.304184 1.210347 -1.055703 H 3.432895 1.141657 0.710629 H 2.528738 2.467580 -0.059135 ---------------------------- CARTESIAN COORDINATES (A.U.) ---------------------------- NO LB ZA FRAG MASS X Y Z 0 N 7.0000 0 14.007 2.906685 1.224223 -0.114988 1 C 6.0000 0 12.011 3.182135 -1.398883 -0.274152 2 N 7.0000 0 14.007 1.023997 -2.854639 -0.186796 3 C 6.0000 0 12.011 0.609267 2.555098 0.149865 4 C 6.0000 0 12.011 -1.505899 0.891851 0.238276 5 C 6.0000 0 12.011 -1.282756 -1.701068 0.077060 6 N 7.0000 0 14.007 -4.072882 1.343697 0.478618 7 C 6.0000 0 12.011 -5.190031 -0.938899 0.448895 8 N 7.0000 0 14.007 -3.566011 -2.846387 0.208856 9 C 6.0000 0 12.011 1.277355 -5.606079 -0.322886 10 O 8.0000 0 15.999 5.275362 -2.364144 -0.491509 11 O 8.0000 0 15.999 0.547930 4.872506 0.273745 12 C 6.0000 0 12.011 -5.341462 3.782980 0.693840 13 C 6.0000 0 12.011 5.263891 2.676978 -0.228481 14 H 1.0000 0 1.008 -7.212868 -1.137747 0.611782 15 H 1.0000 0 1.008 2.249346 -6.135790 -2.057014 16 H 1.0000 0 1.008 -0.605236 -6.417486 -0.307460 17 H 1.0000 0 1.008 2.352984 -6.294866 1.291670 18 H 1.0000 0 1.008 -5.009835 4.899692 -1.001746 19 H 1.0000 0 1.008 -4.630913 4.799636 2.333691 20 H 1.0000 0 1.008 -7.355142 3.436464 0.910349 21 H 1.0000 0 1.008 6.244003 2.287225 -1.994989 22 H 1.0000 0 1.008 6.487231 2.157419 1.342895 23 H 1.0000 0 1.008 4.778621 4.663050 -0.111750 -------------------------------- INTERNAL COORDINATES (ANGSTROEM) -------------------------------- N 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 1.398258892726 0.00000000 0.00000000 N 2 1 0 1.378343476606 117.80338742 0.00000000 C 1 2 3 1.411971801603 126.22037042 0.53189138 C 4 1 2 1.424670281672 111.81312313 359.86219137 C 3 2 1 1.371932802523 119.46834801 359.29973551 N 5 4 1 1.385123681857 131.82505486 179.99663337 C 7 5 4 1.344896345936 105.96005281 179.98139137 N 8 7 5 1.331758445320 113.46546896 0.00000000 C 3 2 1 1.463931544222 118.57690854 180.66124893 O 2 1 3 1.225199108761 120.91570585 179.78859726 O 4 1 2 1.228499171839 121.73187420 180.03477665 C 7 5 4 1.459389868600 127.65904057 0.59792652 C 1 2 3 1.466479754175 115.42148189 180.24719941 H 8 7 5 1.079046686672 121.51411258 179.88335573 H 10 3 2 1.088685892336 109.92656508 302.11029069 H 10 3 2 1.084847612506 108.00979399 182.35908975 H 10 3 2 1.089410572700 110.00075750 62.32937202 H 13 7 5 1.088618764310 109.97774471 62.04291933 H 13 7 5 1.088045747398 109.91456255 301.45672911 H 13 7 5 1.087308620970 108.05090107 181.70747056 H 14 1 2 1.088752320911 109.94126444 59.11303623 H 14 1 2 1.089092946631 109.99820754 299.14876607 H 14 1 2 1.083663462623 107.72912930 179.23942436 --------------------------- INTERNAL COORDINATES (A.U.) --------------------------- N 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 2.642326371573 0.00000000 0.00000000 N 2 1 0 2.604691689263 117.80338742 0.00000000 C 1 2 3 2.668240013850 126.22037042 0.53189138 C 4 1 2 2.692236663497 111.81312313 359.86219137 C 3 2 1 2.592577270912 119.46834801 359.29973551 N 5 4 1 2.617504420318 131.82505486 179.99663337 C 7 5 4 2.541485772331 105.96005281 179.98139137 N 8 7 5 2.516658738191 113.46546896 0.00000000 C 3 2 1 2.766429697388 118.57690854 180.66124893 O 2 1 3 2.315290775083 120.91570585 179.78859726 O 4 1 2 2.321526990524 121.73187420 180.03477665 C 7 5 4 2.757847174273 127.65904057 0.59792652 C 1 2 3 2.771245116332 115.42148189 180.24719941 H 8 7 5 2.039102723525 121.51411258 179.88335573 H 10 3 2 2.057318182378 109.92656508 302.11029069 H 10 3 2 2.050064884675 108.00979399 182.35908975 H 10 3 2 2.058687629800 110.00075750 62.32937202 H 13 7 5 2.057191328794 109.97774471 62.04291933 H 13 7 5 2.056108483760 109.91456255 301.45672911 H 13 7 5 2.054715516685 108.05090107 181.70747056 H 14 1 2 2.057443714193 109.94126444 59.11303623 H 14 1 2 2.058087403519 109.99820754 299.14876607 H 14 1 2 2.047827165694 107.72912930 179.23942436 Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified ************************************************************ * Program running with 40 parallel MPI-processes * * working on a common directory * ************************************************************ ------------------------------------------------------------------------------ ___ / \ - 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 ... 24 Number of basis functions ... 494 Number of shells ... 194 Maximum angular momentum ... 3 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 ... 796 # of shells in Aux-J ... 260 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 = 194 => 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 ... 18915 Shell pairs after pre-screening ... 15699 Total number of primitive shell pairs ... 58308 Primitive shell pairs kept ... 34016 la=0 lb=0: 3955 shell pairs la=1 lb=0: 4378 shell pairs la=1 lb=1: 1229 shell pairs la=2 lb=0: 2318 shell pairs la=2 lb=1: 1291 shell pairs la=2 lb=2: 363 shell pairs la=3 lb=0: 1105 shell pairs la=3 lb=1: 627 shell pairs la=3 lb=2: 343 shell pairs la=3 lb=3: 90 shell pairs Checking whether 4 symmetric matrices of dimension 494 fit in memory :Max Core in MB = 4096.00 MB in use = 24.80 MB left = 4071.20 MB needed = 3.73 Data fit in memory = YES Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.0 sec) Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 929.504635994541 Eh Diagonalization of the overlap matrix: Smallest eigenvalue ... 3.876e-05 Time for diagonalization ... 0.038 sec Threshold for overlap eigenvalues ... 1.000e-07 Number of eigenvalues below threshold ... 0 Time for construction of square roots ... 0.023 sec Total time needed ... 0.064 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 ... 116088 Total number of batches ... 1826 Average number of points per batch ... 63 Average number of grid points per atom ... 4837 -------------------- COSX GRID GENERATION -------------------- GRIDX 1 ------- General Integration Accuracy IntAcc ... 3.816 Radial Grid Type RadialGrid ... OptM3 with GC (2021) Angular Grid (max. ang.) AngularGrid ... 1 (Lebedev-50) 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 ... on Rotationally invariant grid construction ... off Angular grids for H and He will be reduced by one unit Total number of grid points ... 14815 Total number of batches ... 130 Average number of points per batch ... 113 Average number of grid points per atom ... 617 UseSFitting ... on GRIDX 2 ------- General Integration Accuracy IntAcc ... 4.020 Radial Grid Type RadialGrid ... OptM3 with GC (2021) Angular Grid (max. ang.) AngularGrid ... 2 (Lebedev-110) 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 ... on Rotationally invariant grid construction ... off Angular grids for H and He will be reduced by one unit Total number of grid points ... 32428 Total number of batches ... 267 Average number of points per batch ... 121 Average number of grid points per atom ... 1351 UseSFitting ... on GRIDX 3 ------- General Integration Accuracy IntAcc ... 4.338 Radial Grid Type RadialGrid ... OptM3 with GC (2021) Angular Grid (max. ang.) AngularGrid ... 3 (Lebedev-194) 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 ... on Rotationally invariant grid construction ... off Angular grids for H and He will be reduced by one unit Total number of grid points ... 71216 Total number of batches ... 568 Average number of points per batch ... 125 Average number of grid points per atom ... 2967 UseSFitting ... on Grids setup in 1.5 sec Initializing property integral containers ... done ( 0.0 sec) SHARK setup successfully completed in 1.9 seconds Maximum memory used throughout the entire STARTUP-calculation: 44.9 MB Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified ************************************************************ * Program running with 40 parallel MPI-processes * * working on a common directory * ************************************************************ Occupation numbers will be reassigned to an Aufbau configuration **** ENERGY FILE WAS UPDATED (caffeine_opt_cpcm_wat.en.tmp) **** Finished Guess after 0.8 sec Maximum memory used throughout the entire GUESS-calculation: 33.9 MB Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified ************************************************************ * Program running with 40 parallel MPI-processes * * working on a common directory * ************************************************************ -------------------- CPCM SOLVATION MODEL -------------------- CPCM parameters: Epsilon ... 80.1510 Refrac ... 1.3328 Rsolv ... 1.3000 Surface type ... GAUSSIAN VDW Discretization scheme ... Constant charge density Threshold for H atoms ... 5.0000 (charges/Ang^2) Threshold for non-H atoms ... 5.0000 (charges/Ang^2) Epsilon function type ... CPCM Solvent: ... WATER Radii: Scheme ... Element-dependent radii Radius for N used is 3.5149 Bohr (= 1.8600 Ang.) Radius for C used is 3.8550 Bohr (= 2.0400 Ang.) Radius for O used is 3.4469 Bohr (= 1.8240 Ang.) Radius for H used is 2.4944 Bohr (= 1.3200 Ang.) Calculating surface ... done! ( 0.0s) Cavity surface points ... 2076 Cavity Volume ... 1477.6226 Cavity Surface-area ... 792.5207 Calculating surface distance matrix ... done! ( 0.0s) Performing Cholesky decomposition & store ... done! ( 0.1s) Overall time for CPCM initialization ... 0.1s ----------------------------------------D-I-I-S-------------------------------------------- Iteration Energy (Eh) Delta-E RMSDP MaxDP DIISErr Damp Time(sec) ------------------------------------------------------------------------------------------- *** Starting incremental Fock matrix formation *** 1 -680.2804992161280779 0.00e+00 2.32e-04 1.57e-03 1.32e-02 0.700 1.6 2 -680.2807711375654662 -2.72e-04 2.22e-04 1.49e-03 1.03e-02 0.700 1.4 ***Turning on AO-DIIS*** 3 -680.2809838023796374 -2.13e-04 1.84e-04 1.24e-03 7.63e-03 0.700 1.0 4 -680.2811403847252905 -1.57e-04 4.69e-04 3.10e-03 5.48e-03 0.000 1.3 *** Initializing SOSCF *** ---------------------------------------S-O-S-C-F-------------------------------------- Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec) -------------------------------------------------------------------------------------- 5 -680.2815306180945072 -3.90e-04 2.82e-05 1.69e-04 1.63e-04 1.5 *** Restarting incremental Fock matrix formation *** 6 -680.2815309382568785 -3.20e-07 2.19e-05 1.22e-04 2.54e-05 1.6 7 -680.2815310106021798 -7.23e-08 1.08e-05 4.95e-05 1.21e-05 1.2 8 -680.2815309891205970 2.15e-08 7.21e-06 4.55e-05 2.13e-05 1.1 9 -680.2815310191700746 -3.00e-08 1.72e-06 1.53e-05 1.18e-06 1.3 *** Gradient check signals convergence *** ***************************************************** * SUCCESS * * SCF CONVERGED AFTER 9 CYCLES * ***************************************************** Recomputing exchange energy using gridx3 ... done ( 1.893 sec) Old exchange energy : -17.613121246 Eh New exchange energy : -17.613124662 Eh Exchange energy change after final integration : -0.000003417 Eh Total energy after final integration : -680.281534434 Eh **** ENERGY FILE WAS UPDATED (caffeine_opt_cpcm_wat.en.tmp) **** ---------------- TOTAL SCF ENERGY ---------------- Total Energy : -680.28153443430472 Eh -18511.40165 eV Components: Nuclear Repulsion : 929.50463599454099 Eh 25293.10702 eV Electronic Energy : -1609.76308567055730 Eh -43803.88051 eV One Electron Energy: -2769.74514261931108 Eh -75368.59700 eV Two Electron Energy: 1159.98205694875378 Eh 31564.71649 eV CPCM Dielectric : -0.02308134165631 Eh -0.62808 eV Virial components: Potential Energy : -1357.61135405998539 Eh -36942.48306 eV Kinetic Energy : 677.32981962568078 Eh 18431.08141 eV Virial Ratio : 2.00435786927299 DFT components: N(Alpha) : 51.000059018473 electrons N(Beta) : 51.000059018473 electrons N(Total) : 102.000118036946 electrons E(X) : -70.077583402154 Eh E(C) : -4.158216343994 Eh E(XC) : -74.235799746148 Eh CPCM Solvation Model Properties: Surface-charge : -0.02528264363349 Corrected charge : -0.00000000000000 Outlying charge corr. : 0.00004134405143 Eh 0.00113 eV Free-energy (cav+disp) : This term is not implemented in the current solvation scheme --------------- SCF CONVERGENCE --------------- Last Energy change ... 3.0049e-08 Tolerance : 1.0000e-08 Last MAX-Density change ... 1.5264e-05 Tolerance : 1.0000e-07 Last RMS-Density change ... 1.7209e-06 Tolerance : 5.0000e-09 Last DIIS Error ... 1.6302e-04 Tolerance : 5.0000e-07 Last Orbital Gradient ... 1.1846e-06 Tolerance : 1.0000e-05 Last Orbital Rotation ... 4.5197e-06 Tolerance : 1.0000e-05 Total SCF time: 0 days 0 hours 0 min 15 sec Finished LeanSCF after 16.1 sec Maximum memory used throughout the entire LEANSCF-calculation: 54.1 MB ------------------------- -------------------- FINAL SINGLE POINT ENERGY -680.281534434305 ------------------------- -------------------- Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified ************************************************************ * Program running with 40 parallel MPI-processes * * working on a common directory * ************************************************************ ------------------------------------------------------------------------------ ORCA SCF GRADIENT CALCULATION ------------------------------------------------------------------------------ Nuc. rep. gradient (SHARK) ... done ( 0.0 sec) HCore & Overlap gradient (SHARK) ... done ( 0.1 sec) Split-RIJ-J gradient (SHARK) ... done ( 0.6 sec) done ( 5.4 sec) XC gradient ... done ( 0.8 sec) CPCM gradient ... done ( 0.9 sec) ------------------ CARTESIAN GRADIENT ------------------ 1 N : 0.000368486 0.000434847 -0.000166007 2 C : 0.000295531 -0.000322561 0.000430051 3 N : 0.000343422 -0.000023030 -0.000517203 4 C : -0.000102470 -0.000033071 0.000472541 5 C : -0.000532955 0.000304585 0.000223901 6 C : -0.000145194 0.000083381 0.000039331 7 N : 0.000706202 -0.000510104 -0.000040001 8 C : -0.000134046 -0.000628354 -0.000108845 9 N : 0.000332564 0.000329057 -0.000003682 10 C : -0.000315254 -0.000986688 0.000297773 11 O : -0.000701467 0.000331248 -0.000154533 12 O : -0.000018543 -0.000324366 -0.000253543 13 C : -0.000624242 0.000823595 0.000040523 14 C : 0.000416731 0.000535649 -0.000214107 15 H : 0.000015163 0.000378744 0.000078104 16 H : -0.000022310 0.000103707 -0.000014978 17 H : 0.000050308 0.000121887 -0.000236353 18 H : 0.000147437 0.000431385 0.000053429 19 H : 0.000054475 -0.000232685 -0.000110759 20 H : 0.000183785 -0.000209068 -0.000024466 21 H : 0.000061361 -0.000048833 -0.000032511 22 H : -0.000106475 -0.000326026 0.000049992 23 H : -0.000103906 -0.000128603 0.000034208 24 H : -0.000168603 -0.000104697 0.000157134 Difference to translation invariance: : 0.0000000000 -0.0000000000 -0.0000000000 Difference to rotation invariance: : -0.0004596145 -0.0002728632 0.0003292854 Norm of the Cartesian gradient ... 0.0027488079 RMS gradient ... 0.0003239501 MAX gradient ... 0.0009866876 ------- TIMINGS ------- Total SCF gradient time .... 7.836 sec Densities .... 0.005 sec ( 0.1%) One electron gradient .... 0.093 sec ( 1.2%) RI-J Coulomb gradient .... 0.632 sec ( 8.1%) COSX gradient .... 5.421 sec ( 69.2%) XC gradient .... 0.810 sec ( 10.3%) CPCM gradient .... 0.868 sec ( 11.1%) A-Matrix (El+Nuc) .... 0.006 sec ( 0.1%) Potential .... 0.862 sec ( 11.0%) Maximum memory used throughout the entire SCFGRAD-calculation: 64.6 MB ------------------------------------------------------------------------------ ORCA GEOMETRY RELAXATION STEP ------------------------------------------------------------------------------ Reading the OPT-File .... done Getting information on internals .... done Copying old internal coords+grads .... done Making the new internal coordinates .... (2022 redundants) done Validating the new internal coordinates .... (2022 redundants) done Calculating the B-matrix .... done Calculating the G,G- and P matrices .... done Transforming gradient to internals .... done Projecting the internal gradient .... done Number of atoms .... 24 Number of internal coordinates .... 119 Current Energy .... -680.281534434 Eh Current gradient norm .... 0.002748808 Eh/bohr Maximum allowed component of the step .... 0.300 Current trust radius .... 0.467 Updating the Hessian (BFGS) .... done Forming the augmented Hessian .... done Diagonalizing the augmented Hessian .... done Last element of RFO vector .... 0.996345968 Lowest eigenvalues of augmented Hessian: -0.000025418 0.000656935 0.001709470 0.006709648 0.013789558 Length of the computed step .... 0.085722323 The final length of the internal step .... 0.085722323 Converting the step to Cartesian space: Initial RMS(Int)= 0.0078581524 Transforming coordinates: Iter 0: RMS(Cart)= 0.0142181352 RMS(Int)= 0.8134859060 done Storing new coordinates .... done The predicted energy change is .... -0.000012803 Previously predicted energy change .... -0.000024278 Actually observed energy change .... -0.000035261 Ratio of predicted to observed change .... 1.452363003 New trust radius .... 0.466666667 .--------------------. ----------------------|Geometry convergence|------------------------- Item value Tolerance Converged --------------------------------------------------------------------- Energy change -0.0000352606 0.0000050000 NO RMS gradient 0.0001725899 0.0001000000 NO MAX gradient 0.0007577712 0.0003000000 NO RMS step 0.0078581524 0.0020000000 NO MAX step 0.0302916103 0.0040000000 NO ------------------------------------------------------------------------- ........................................................ Max(Bonds) 0.0005 Max(Angles) 0.13 Max(Dihed) 1.74 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) 1.3983 0.000144 -0.0001 1.3981 2. B(N 2,C 1) 1.3783 -0.000067 0.0000 1.3784 3. B(C 3,N 0) 1.4120 0.000061 -0.0002 1.4118 4. B(C 4,C 3) 1.4247 -0.000024 0.0001 1.4248 5. B(C 5,C 4) 1.3798 0.000016 -0.0001 1.3797 6. B(C 5,N 2) 1.3719 0.000102 -0.0001 1.3718 7. B(N 6,C 4) 1.3851 -0.000442 0.0001 1.3852 8. B(C 7,N 6) 1.3449 0.000002 0.0002 1.3451 9. B(N 8,C 7) 1.3318 -0.000093 -0.0000 1.3317 10. B(N 8,C 5) 1.3535 -0.000220 0.0000 1.3536 11. B(C 9,N 2) 1.4639 0.000311 -0.0004 1.4635 12. B(O 10,C 1) 1.2252 -0.000758 0.0003 1.2255 13. B(O 11,C 3) 1.2285 -0.000337 0.0001 1.2286 14. B(C 12,N 6) 1.4594 0.000438 -0.0005 1.4589 15. B(C 13,N 0) 1.4665 0.000018 -0.0002 1.4663 16. B(H 14,C 7) 1.0790 -0.000046 0.0000 1.0790 17. B(H 15,C 9) 1.0887 -0.000019 0.0001 1.0888 18. B(H 16,C 9) 1.0848 -0.000094 0.0001 1.0850 19. B(H 17,C 9) 1.0894 -0.000033 -0.0001 1.0893 20. B(H 18,C 12) 1.0886 -0.000031 -0.0001 1.0885 21. B(H 19,C 12) 1.0880 -0.000052 0.0002 1.0883 22. B(H 20,C 12) 1.0873 -0.000057 0.0001 1.0874 23. B(H 21,C 13) 1.0888 -0.000032 0.0002 1.0889 24. B(H 22,C 13) 1.0891 -0.000001 -0.0002 1.0889 25. B(H 23,C 13) 1.0837 -0.000055 0.0001 1.0837 26. A(C 3,N 0,C 13) 118.36 0.000300 -0.03 118.33 27. A(C 1,N 0,C 13) 115.42 -0.000032 0.01 115.43 28. A(C 1,N 0,C 3) 126.22 -0.000269 0.00 126.22 29. A(N 0,C 1,N 2) 117.80 0.000259 -0.02 117.79 30. A(N 0,C 1,O 10) 120.92 -0.000131 0.02 120.94 31. A(N 2,C 1,O 10) 121.28 -0.000129 -0.00 121.28 32. A(C 1,N 2,C 9) 118.58 0.000132 0.01 118.59 33. A(C 1,N 2,C 5) 119.47 -0.000183 0.02 119.49 34. A(C 5,N 2,C 9) 121.94 0.000049 0.05 121.99 35. A(N 0,C 3,C 4) 111.81 0.000151 -0.00 111.81 36. A(N 0,C 3,O 11) 121.73 -0.000069 0.01 121.74 37. A(C 4,C 3,O 11) 126.45 -0.000082 -0.00 126.45 38. A(C 3,C 4,N 6) 131.83 0.000070 -0.02 131.81 39. A(C 3,C 4,C 5) 123.03 -0.000061 -0.00 123.03 40. A(C 5,C 4,N 6) 105.15 -0.000009 0.02 105.16 41. A(N 2,C 5,C 4) 121.66 0.000102 -0.01 121.65 42. A(C 4,C 5,N 8) 111.45 -0.000022 -0.01 111.44 43. A(N 2,C 5,N 8) 126.89 -0.000080 0.01 126.90 44. A(C 7,N 6,C 12) 126.38 -0.000028 0.02 126.39 45. A(C 4,N 6,C 12) 127.66 -0.000090 0.00 127.66 46. A(C 4,N 6,C 7) 105.96 0.000117 -0.01 105.95 47. A(N 8,C 7,H 14) 125.02 0.000457 -0.03 124.99 48. A(N 6,C 7,H 14) 121.51 -0.000323 0.03 121.54 49. A(N 6,C 7,N 8) 113.47 -0.000134 -0.00 113.47 50. A(C 5,N 8,C 7) 103.98 0.000048 0.01 103.99 51. A(H 15,C 9,H 17) 109.15 0.000225 -0.02 109.14 52. A(N 2,C 9,H 17) 110.00 -0.000577 0.06 110.06 53. A(H 15,C 9,H 16) 109.77 0.000009 0.00 109.77 54. A(N 2,C 9,H 16) 108.01 0.000039 -0.03 107.98 55. A(H 16,C 9,H 17) 109.97 0.000399 -0.08 109.89 56. A(N 2,C 9,H 15) 109.93 -0.000098 0.06 109.98 57. A(H 19,C 12,H 20) 109.76 0.000186 -0.06 109.69 58. A(H 18,C 12,H 20) 109.66 0.000126 -0.01 109.65 59. A(N 6,C 12,H 20) 108.05 0.000037 -0.02 108.04 60. A(H 18,C 12,H 19) 109.47 0.000272 -0.04 109.43 61. A(N 6,C 12,H 19) 109.91 -0.000329 0.09 110.00 62. A(N 6,C 12,H 18) 109.98 -0.000294 0.03 110.01 63. A(H 21,C 13,H 23) 110.22 0.000384 -0.13 110.09 64. A(N 0,C 13,H 23) 107.73 -0.000148 0.02 107.75 65. A(H 21,C 13,H 22) 108.94 0.000142 -0.00 108.94 66. A(N 0,C 13,H 22) 110.00 -0.000213 -0.03 109.96 67. A(H 22,C 13,H 23) 110.01 0.000128 0.03 110.04 68. A(N 0,C 13,H 21) 109.94 -0.000297 0.10 110.04 69. D(N 2,C 1,N 0,C 13) -179.75 0.000070 -0.25 -180.00 70. D(O 10,C 1,N 0,C 3) -179.68 -0.000096 -0.28 -179.96 71. D(O 10,C 1,N 0,C 13) 0.04 -0.000076 -0.05 -0.01 72. D(N 2,C 1,N 0,C 3) 0.53 0.000050 -0.48 0.05 73. D(C 5,N 2,C 1,O 10) 179.51 0.000102 0.21 179.72 74. D(C 5,N 2,C 1,N 0) -0.70 -0.000045 0.41 -0.29 75. D(C 9,N 2,C 1,N 0) -179.34 0.000038 -0.31 -179.65 76. D(C 9,N 2,C 1,O 10) 0.87 0.000186 -0.52 0.36 77. D(O 11,C 3,N 0,C 13) 0.33 0.000105 -0.11 0.21 78. D(O 11,C 3,N 0,C 1) -179.97 0.000125 0.13 -179.84 79. D(C 4,C 3,N 0,C 1) -0.14 -0.000038 0.29 0.16 80. D(C 4,C 3,N 0,C 13) -179.85 -0.000058 0.05 -179.79 81. D(N 6,C 4,C 3,N 0) 180.00 0.000103 -0.13 179.87 82. D(C 5,C 4,C 3,O 11) 179.74 -0.000145 0.09 179.83 83. D(C 5,C 4,C 3,N 0) -0.08 0.000027 -0.08 -0.16 84. D(N 6,C 4,C 3,O 11) -0.19 -0.000069 0.05 -0.14 85. D(N 8,C 5,C 4,N 6) -0.07 -0.000083 0.12 0.04 86. D(N 8,C 5,C 4,C 3) 179.98 -0.000024 0.08 180.06 87. D(N 2,C 5,C 4,C 3) -0.12 -0.000029 0.07 -0.05 88. D(N 8,C 5,N 2,C 9) -1.00 -0.000055 0.50 -0.50 89. D(N 2,C 5,C 4,N 6) 179.82 -0.000087 0.10 179.93 90. D(N 8,C 5,N 2,C 1) -179.60 0.000031 -0.25 -179.84 91. D(C 4,C 5,N 2,C 9) 179.12 -0.000050 0.52 179.63 92. D(C 4,C 5,N 2,C 1) 0.52 0.000036 -0.23 0.29 93. D(C 12,N 6,C 4,C 5) -179.34 0.000106 -0.45 -179.79 94. D(C 12,N 6,C 4,C 3) 0.60 0.000040 -0.41 0.19 95. D(C 7,N 6,C 4,C 5) 0.04 0.000084 -0.09 -0.04 96. D(C 7,N 6,C 4,C 3) 179.98 0.000018 -0.04 179.94 97. D(H 14,C 7,N 6,C 4) 179.88 -0.000044 0.06 179.94 98. D(N 8,C 7,N 6,C 12) 179.39 -0.000084 0.38 179.77 99. D(N 8,C 7,N 6,C 4) -0.00 -0.000062 0.02 0.02 100. D(H 14,C 7,N 6,C 12) -0.72 -0.000066 0.42 -0.31 101. D(C 5,N 8,C 7,H 14) -179.92 -0.000006 0.01 -179.91 102. D(C 5,N 8,C 7,N 6) -0.04 0.000011 0.05 0.01 103. D(C 7,N 8,C 5,C 4) 0.07 0.000046 -0.11 -0.04 104. D(C 7,N 8,C 5,N 2) -179.82 0.000051 -0.09 -179.91 105. D(H 17,C 9,N 2,C 1) 62.33 -0.000133 -0.61 61.72 106. D(H 16,C 9,N 2,C 5) 3.76 0.000127 -1.43 2.33 107. D(H 16,C 9,N 2,C 1) -177.64 0.000037 -0.68 -178.32 108. D(H 15,C 9,N 2,C 5) 123.51 0.000104 -1.41 122.09 109. D(H 15,C 9,N 2,C 1) -57.89 0.000015 -0.67 -58.56 110. D(H 20,C 12,N 6,C 4) -178.29 0.000017 -1.27 -179.56 111. D(H 19,C 12,N 6,C 7) 122.19 0.000098 -1.74 120.46 112. D(H 19,C 12,N 6,C 4) -58.54 0.000073 -1.30 -59.85 113. D(H 18,C 12,N 6,C 7) -117.22 0.000038 -1.71 -118.93 114. D(H 18,C 12,N 6,C 4) 62.04 0.000013 -1.27 60.77 115. D(H 23,C 13,N 0,C 1) 179.24 0.000087 0.90 180.14 116. D(H 22,C 13,N 0,C 3) 118.89 0.000046 1.15 120.03 117. D(H 22,C 13,N 0,C 1) -60.85 0.000029 0.93 -59.92 118. D(H 21,C 13,N 0,C 3) -121.15 -0.000100 1.19 -119.96 119. D(H 21,C 13,N 0,C 1) 59.11 -0.000117 0.98 60.09 ---------------------------------------------------------------------------- Geometry step timings: Preparation and reading OPT file: 0.000 s ( 0.617 %) Internal coordinates : 0.000 s ( 0.661 %) B/P matrices and projection : 0.002 s (37.762 %) Hessian update/contruction : 0.001 s (11.853 %) Making the step : 0.001 s (31.064 %) Converting the step to Cartesian: 0.000 s ( 3.349 %) Storing new data : 0.000 s ( 0.815 %) Checking convergence : 0.000 s ( 1.035 %) Final printing : 0.001 s (12.822 %) Total time : 0.005 s Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Time for energy+gradient : 28.649 s Time for complete geometry iter : 29.384 s ************************************************************* * GEOMETRY OPTIMIZATION CYCLE 16 * ************************************************************* --------------------------------- CARTESIAN COORDINATES (ANGSTROEM) --------------------------------- N 1.538080 0.647506 -0.060681 C 1.684094 -0.740542 -0.143180 N 0.542441 -1.511163 -0.091079 C 0.322080 1.352084 0.073765 C -0.797092 0.471795 0.123349 C -0.678590 -0.900533 0.043784 N -2.155556 0.711403 0.249437 C -2.746604 -0.496784 0.236868 N -1.886982 -1.506391 0.113366 C 0.676424 -2.966473 -0.168213 O 2.791986 -1.251676 -0.258186 O 0.289324 2.578708 0.135878 C -2.825943 2.001782 0.366787 C 2.785012 1.416645 -0.121385 H -3.817088 -0.602389 0.322072 H 1.173854 -3.245719 -1.095641 H -0.319405 -3.396368 -0.141955 H 1.260758 -3.333147 0.674829 H -2.630644 2.604831 -0.518072 H -2.468429 2.528137 1.249689 H -3.894143 1.819304 0.456399 H 3.296921 1.223967 -1.062954 H 3.438684 1.130706 0.701259 H 2.529418 2.467018 -0.044835 ---------------------------- CARTESIAN COORDINATES (A.U.) ---------------------------- NO LB ZA FRAG MASS X Y Z 0 N 7.0000 0 14.007 2.906550 1.223609 -0.114671 1 C 6.0000 0 12.011 3.182476 -1.399421 -0.270571 2 N 7.0000 0 14.007 1.025065 -2.855683 -0.172115 3 C 6.0000 0 12.011 0.608643 2.555069 0.139395 4 C 6.0000 0 12.011 -1.506285 0.891564 0.233096 5 C 6.0000 0 12.011 -1.282349 -1.701760 0.082739 6 N 7.0000 0 14.007 -4.073410 1.344356 0.471367 7 C 6.0000 0 12.011 -5.190329 -0.938787 0.447616 8 N 7.0000 0 14.007 -3.565878 -2.846667 0.214230 9 C 6.0000 0 12.011 1.278255 -5.605822 -0.317876 10 O 8.0000 0 15.999 5.276090 -2.365326 -0.487900 11 O 8.0000 0 15.999 0.546744 4.873052 0.256773 12 C 6.0000 0 12.011 -5.340259 3.782821 0.693126 13 C 6.0000 0 12.011 5.262910 2.677070 -0.229385 14 H 1.0000 0 1.008 -7.213251 -1.138350 0.608628 15 H 1.0000 0 1.008 2.218262 -6.133521 -2.070461 16 H 1.0000 0 1.008 -0.603588 -6.418206 -0.268257 17 H 1.0000 0 1.008 2.382486 -6.298735 1.275242 18 H 1.0000 0 1.008 -4.971196 4.922416 -0.979014 19 H 1.0000 0 1.008 -4.664655 4.777486 2.361569 20 H 1.0000 0 1.008 -7.358864 3.437987 0.862469 21 H 1.0000 0 1.008 6.230277 2.312963 -2.008692 22 H 1.0000 0 1.008 6.498171 2.136724 1.325188 23 H 1.0000 0 1.008 4.779907 4.661989 -0.084726 -------------------------------- INTERNAL COORDINATES (ANGSTROEM) -------------------------------- N 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 1.398142619832 0.00000000 0.00000000 N 2 1 0 1.378383986811 117.79507850 0.00000000 C 1 2 3 1.411794139970 126.23029060 0.05704970 C 4 1 2 1.424749830847 111.81098226 0.15821159 C 3 2 1 1.371849968636 119.47611446 359.71603519 N 5 4 1 1.385183657364 131.80987771 179.86470533 C 7 5 4 1.345069561885 105.94509715 179.94233584 N 8 7 5 1.331731721598 113.46512921 0.00000000 C 3 2 1 1.463499220209 118.56326661 180.34759472 O 2 1 3 1.225524873552 120.93129966 179.98790046 O 4 1 2 1.228632355877 121.73740867 180.16297250 C 7 5 4 1.458859499521 127.66102048 0.19378975 C 1 2 3 1.466321128105 115.43567101 180.00421850 H 8 7 5 1.079049606791 121.54047211 179.93978839 H 10 3 2 1.088824094202 109.98340190 301.44506579 H 10 3 2 1.084976616246 107.98123113 181.67696519 H 10 3 2 1.089318749133 110.06248926 61.71964647 H 13 7 5 1.088477864927 110.01114954 60.77205270 H 13 7 5 1.088292674983 110.00455134 300.15502851 H 13 7 5 1.087372408960 108.03634386 180.43622999 H 14 1 2 1.088911106194 110.04489989 60.09231784 H 14 1 2 1.088940785334 109.96578455 300.08284284 H 14 1 2 1.083731114838 107.75260342 180.13773672 --------------------------- INTERNAL COORDINATES (A.U.) --------------------------- N 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 2.642106647646 0.00000000 0.00000000 N 2 1 0 2.604768242456 117.79507850 0.00000000 C 1 2 3 2.667904282019 126.23029060 0.05704970 C 4 1 2 2.692386989651 111.81098226 0.15821159 C 3 2 1 2.592420737550 119.47611446 359.71603519 N 5 4 1 2.617617757602 131.80987771 179.86470533 C 7 5 4 2.541813103037 105.94509715 179.94233584 N 8 7 5 2.516608237676 113.46512921 0.00000000 C 3 2 1 2.765612723402 118.56326661 180.34759472 O 2 1 3 2.315906381322 120.93129966 179.98790046 O 4 1 2 2.321778671881 121.73740867 180.16297250 C 7 5 4 2.756844921964 127.66102048 0.19378975 C 1 2 3 2.770945356500 115.43567101 180.00421850 H 8 7 5 2.039108241751 121.54047211 179.93978839 H 10 3 2 2.057579346056 109.98340190 301.44506579 H 10 3 2 2.050308666413 107.98123113 181.67696519 H 10 3 2 2.058514108408 110.06248926 61.71964647 H 13 7 5 2.056925067547 110.01114954 60.77205270 H 13 7 5 2.056575109270 110.00455134 300.15502851 H 13 7 5 2.054836058516 108.03634386 180.43622999 H 14 1 2 2.057743774891 110.04489989 60.09231784 H 14 1 2 2.057799860339 109.96578455 300.08284284 H 14 1 2 2.047955009853 107.75260342 180.13773672 Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified ************************************************************ * Program running with 40 parallel MPI-processes * * working on a common directory * ************************************************************ ------------------------------------------------------------------------------ ___ / \ - 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 ... 24 Number of basis functions ... 494 Number of shells ... 194 Maximum angular momentum ... 3 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 ... 796 # of shells in Aux-J ... 260 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 = 194 => 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 ... 18915 Shell pairs after pre-screening ... 15700 Total number of primitive shell pairs ... 58308 Primitive shell pairs kept ... 34018 la=0 lb=0: 3956 shell pairs la=1 lb=0: 4377 shell pairs la=1 lb=1: 1229 shell pairs la=2 lb=0: 2318 shell pairs la=2 lb=1: 1292 shell pairs la=2 lb=2: 363 shell pairs la=3 lb=0: 1105 shell pairs la=3 lb=1: 627 shell pairs la=3 lb=2: 343 shell pairs la=3 lb=3: 90 shell pairs Checking whether 4 symmetric matrices of dimension 494 fit in memory :Max Core in MB = 4096.00 MB in use = 24.80 MB left = 4071.20 MB needed = 3.73 Data fit in memory = YES Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.0 sec) Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 929.516191307966 Eh Diagonalization of the overlap matrix: Smallest eigenvalue ... 3.871e-05 Time for diagonalization ... 0.061 sec Threshold for overlap eigenvalues ... 1.000e-07 Number of eigenvalues below threshold ... 0 Time for construction of square roots ... 0.041 sec Total time needed ... 0.107 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 ... 116088 Total number of batches ... 1826 Average number of points per batch ... 63 Average number of grid points per atom ... 4837 -------------------- COSX GRID GENERATION -------------------- GRIDX 1 ------- General Integration Accuracy IntAcc ... 3.816 Radial Grid Type RadialGrid ... OptM3 with GC (2021) Angular Grid (max. ang.) AngularGrid ... 1 (Lebedev-50) 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 ... on Rotationally invariant grid construction ... off Angular grids for H and He will be reduced by one unit Total number of grid points ... 14812 Total number of batches ... 130 Average number of points per batch ... 113 Average number of grid points per atom ... 617 UseSFitting ... on GRIDX 2 ------- General Integration Accuracy IntAcc ... 4.020 Radial Grid Type RadialGrid ... OptM3 with GC (2021) Angular Grid (max. ang.) AngularGrid ... 2 (Lebedev-110) 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 ... on Rotationally invariant grid construction ... off Angular grids for H and He will be reduced by one unit Total number of grid points ... 32428 Total number of batches ... 267 Average number of points per batch ... 121 Average number of grid points per atom ... 1351 UseSFitting ... on GRIDX 3 ------- General Integration Accuracy IntAcc ... 4.338 Radial Grid Type RadialGrid ... OptM3 with GC (2021) Angular Grid (max. ang.) AngularGrid ... 3 (Lebedev-194) 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 ... on Rotationally invariant grid construction ... off Angular grids for H and He will be reduced by one unit Total number of grid points ... 71218 Total number of batches ... 570 Average number of points per batch ... 124 Average number of grid points per atom ... 2967 UseSFitting ... on Grids setup in 1.3 sec Initializing property integral containers ... done ( 0.0 sec) SHARK setup successfully completed in 1.8 seconds Maximum memory used throughout the entire STARTUP-calculation: 44.9 MB Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified ************************************************************ * Program running with 40 parallel MPI-processes * * working on a common directory * ************************************************************ Occupation numbers will be reassigned to an Aufbau configuration **** ENERGY FILE WAS UPDATED (caffeine_opt_cpcm_wat.en.tmp) **** Finished Guess after 1.1 sec Maximum memory used throughout the entire GUESS-calculation: 33.9 MB Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified ************************************************************ * Program running with 40 parallel MPI-processes * * working on a common directory * ************************************************************ -------------------- CPCM SOLVATION MODEL -------------------- CPCM parameters: Epsilon ... 80.1510 Refrac ... 1.3328 Rsolv ... 1.3000 Surface type ... GAUSSIAN VDW Discretization scheme ... Constant charge density Threshold for H atoms ... 5.0000 (charges/Ang^2) Threshold for non-H atoms ... 5.0000 (charges/Ang^2) Epsilon function type ... CPCM Solvent: ... WATER Radii: Scheme ... Element-dependent radii Radius for N used is 3.5149 Bohr (= 1.8600 Ang.) Radius for C used is 3.8550 Bohr (= 2.0400 Ang.) Radius for O used is 3.4469 Bohr (= 1.8240 Ang.) Radius for H used is 2.4944 Bohr (= 1.3200 Ang.) Calculating surface ... done! ( 0.0s) Cavity surface points ... 2086 Cavity Volume ... 1477.5388 Cavity Surface-area ... 792.4621 Calculating surface distance matrix ... done! ( 0.0s) Performing Cholesky decomposition & store ... done! ( 0.1s) Overall time for CPCM initialization ... 0.1s ----------------------------------------D-I-I-S-------------------------------------------- Iteration Energy (Eh) Delta-E RMSDP MaxDP DIISErr Damp Time(sec) ------------------------------------------------------------------------------------------- *** Starting incremental Fock matrix formation *** 1 -680.2812538573332404 0.00e+00 1.30e-04 1.05e-03 7.09e-03 0.700 1.9 2 -680.2813314114691821 -7.76e-05 1.23e-04 9.41e-04 5.53e-03 0.700 1.1 ***Turning on AO-DIIS*** 3 -680.2813921254958132 -6.07e-05 1.02e-04 7.49e-04 4.11e-03 0.700 1.3 *** Initializing SOSCF *** ---------------------------------------S-O-S-C-F-------------------------------------- Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec) -------------------------------------------------------------------------------------- 4 -680.2814368407969141 -4.47e-05 2.58e-04 1.90e-03 2.95e-03 1.1 *** Restarting incremental Fock matrix formation *** 5 -680.2815481479347000 -1.11e-04 2.72e-05 1.67e-04 4.40e-05 1.7 6 -680.2815483044407756 -1.57e-07 8.85e-06 5.03e-05 1.20e-05 1.1 7 -680.2815482942671679 1.02e-08 4.95e-06 3.99e-05 2.65e-05 1.4 8 -680.2815483085726100 -1.43e-08 2.13e-06 2.15e-05 1.01e-06 1.2 *** Gradient check signals convergence *** ***************************************************** * SUCCESS * * SCF CONVERGED AFTER 8 CYCLES * ***************************************************** Recomputing exchange energy using gridx3 ... done ( 1.869 sec) Old exchange energy : -17.613094398 Eh New exchange energy : -17.613096162 Eh Exchange energy change after final integration : -0.000001764 Eh Total energy after final integration : -680.281550068 Eh **** ENERGY FILE WAS UPDATED (caffeine_opt_cpcm_wat.en.tmp) **** ---------------- TOTAL SCF ENERGY ---------------- Total Energy : -680.28155006808606 Eh -18511.40208 eV Components: Nuclear Repulsion : 929.51619130796576 Eh 25293.42146 eV Electronic Energy : -1609.77465145829137 Eh -43804.19523 eV One Electron Energy: -2769.76557568385351 Eh -75369.15301 eV Two Electron Energy: 1159.99092422556214 Eh 31564.95778 eV CPCM Dielectric : -0.02308815366386 Eh -0.62826 eV Virial components: Potential Energy : -1357.61059179088124 Eh -36942.46232 eV Kinetic Energy : 677.32904172279530 Eh 18431.06024 eV Virial Ratio : 2.00435904584540 DFT components: N(Alpha) : 51.000059204663 electrons N(Beta) : 51.000059204663 electrons N(Total) : 102.000118409327 electrons E(X) : -70.077507676847 Eh E(C) : -4.158220842352 Eh E(XC) : -74.235728519199 Eh CPCM Solvation Model Properties: Surface-charge : -0.02528297787256 Corrected charge : -0.00000000000000 Outlying charge corr. : 0.00004134590923 Eh 0.00113 eV Free-energy (cav+disp) : This term is not implemented in the current solvation scheme --------------- SCF CONVERGENCE --------------- Last Energy change ... 1.4305e-08 Tolerance : 1.0000e-08 Last MAX-Density change ... 2.1543e-05 Tolerance : 1.0000e-07 Last RMS-Density change ... 2.1341e-06 Tolerance : 5.0000e-09 Last DIIS Error ... 2.9535e-03 Tolerance : 5.0000e-07 Last Orbital Gradient ... 1.0122e-06 Tolerance : 1.0000e-05 Last Orbital Rotation ... 4.5841e-06 Tolerance : 1.0000e-05 Total SCF time: 0 days 0 hours 0 min 14 sec Finished LeanSCF after 14.8 sec Maximum memory used throughout the entire LEANSCF-calculation: 54.0 MB ------------------------- -------------------- FINAL SINGLE POINT ENERGY -680.281550068086 ------------------------- -------------------- Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified ************************************************************ * Program running with 40 parallel MPI-processes * * working on a common directory * ************************************************************ ------------------------------------------------------------------------------ ORCA SCF GRADIENT CALCULATION ------------------------------------------------------------------------------ Nuc. rep. gradient (SHARK) ... done ( 0.0 sec) HCore & Overlap gradient (SHARK) ... done ( 0.1 sec) Split-RIJ-J gradient (SHARK) ... done ( 0.4 sec) done ( 5.4 sec) XC gradient ... done ( 0.8 sec) CPCM gradient ... done ( 0.8 sec) ------------------ CARTESIAN GRADIENT ------------------ 1 N : 0.000238647 0.000371413 0.000093488 2 C : -0.000027190 -0.000090060 -0.000005477 3 N : 0.000146886 -0.000143415 -0.000160475 4 C : 0.000041318 -0.000152515 -0.000002330 5 C : -0.000578205 0.000139891 0.000048477 6 C : -0.000028778 0.000045905 0.000178526 7 N : 0.000531276 -0.000202198 0.000086188 8 C : -0.000183345 -0.000672497 -0.000074790 9 N : 0.000307950 0.000351741 -0.000111544 10 C : -0.000090165 -0.000601432 0.000191622 11 O : -0.000269166 0.000094111 -0.000005142 12 O : -0.000002398 -0.000138812 -0.000081580 13 C : -0.000306471 0.000533154 0.000018757 14 C : 0.000242171 0.000353499 -0.000148330 15 H : 0.000011180 0.000322866 0.000054101 16 H : -0.000023876 0.000089104 -0.000001775 17 H : -0.000013320 0.000114938 -0.000155867 18 H : 0.000093071 0.000251157 0.000032549 19 H : 0.000058368 -0.000146106 -0.000062211 20 H : 0.000077844 -0.000129700 0.000004850 21 H : 0.000045382 -0.000053160 -0.000037710 22 H : -0.000066941 -0.000162247 0.000046689 23 H : -0.000092301 -0.000133855 0.000022054 24 H : -0.000111936 -0.000041783 0.000069928 Difference to translation invariance: : 0.0000000000 -0.0000000000 -0.0000000000 Difference to rotation invariance: : -0.0004983834 -0.0003087181 0.0002952835 Norm of the Cartesian gradient ... 0.0017918246 RMS gradient ... 0.0002111686 MAX gradient ... 0.0006724967 ------- TIMINGS ------- Total SCF gradient time .... 7.512 sec Densities .... 0.004 sec ( 0.1%) One electron gradient .... 0.094 sec ( 1.2%) RI-J Coulomb gradient .... 0.432 sec ( 5.8%) COSX gradient .... 5.420 sec ( 72.1%) XC gradient .... 0.771 sec ( 10.3%) CPCM gradient .... 0.784 sec ( 10.4%) A-Matrix (El+Nuc) .... 0.006 sec ( 0.1%) Potential .... 0.778 sec ( 10.4%) Maximum memory used throughout the entire SCFGRAD-calculation: 64.3 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 .... 24 Number of internal coordinates .... 119 Current Energy .... -680.281550068 Eh Current gradient norm .... 0.001791825 Eh/bohr Maximum allowed component of the step .... 0.300 Current trust radius .... 0.467 Updating the Hessian (BFGS) .... done Forming the augmented Hessian .... done Diagonalizing the augmented Hessian .... done Last element of RFO vector .... 0.999261360 Lowest eigenvalues of augmented Hessian: -0.000008877 0.000631338 0.001889111 0.006471047 0.013550747 Length of the computed step .... 0.038456715 The final length of the internal step .... 0.038456715 Converting the step to Cartesian space: Initial RMS(Int)= 0.0035253213 Transforming coordinates: Iter 0: RMS(Cart)= 0.0060046748 RMS(Int)= 0.8144183656 done Storing new coordinates .... done The predicted energy change is .... -0.000004445 Previously predicted energy change .... -0.000012803 Actually observed energy change .... -0.000015634 Ratio of predicted to observed change .... 1.221143786 New trust radius .... 0.700000000 .--------------------. ----------------------|Geometry convergence|------------------------- Item value Tolerance Converged --------------------------------------------------------------------- Energy change -0.0000156338 0.0000050000 NO RMS gradient 0.0001098488 0.0001000000 NO MAX gradient 0.0004106074 0.0003000000 NO RMS step 0.0035253213 0.0020000000 NO MAX step 0.0160365083 0.0040000000 NO ------------------------------------------------------------------------- ........................................................ Max(Bonds) 0.0006 Max(Angles) 0.11 Max(Dihed) 0.92 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) 1.3981 0.000137 -0.0003 1.3979 2. B(N 2,C 1) 1.3784 -0.000018 0.0000 1.3784 3. B(C 3,N 0) 1.4118 -0.000080 0.0001 1.4119 4. B(C 4,C 3) 1.4247 0.000024 -0.0000 1.4247 5. B(C 5,C 4) 1.3797 -0.000030 -0.0000 1.3797 6. B(C 5,N 2) 1.3718 0.000048 -0.0001 1.3718 7. B(N 6,C 4) 1.3852 -0.000404 0.0004 1.3856 8. B(C 7,N 6) 1.3451 0.000120 -0.0001 1.3450 9. B(N 8,C 7) 1.3317 -0.000071 0.0000 1.3318 10. B(N 8,C 5) 1.3536 -0.000202 0.0002 1.3537 11. B(C 9,N 2) 1.4635 0.000140 -0.0004 1.4631 12. B(O 10,C 1) 1.2255 -0.000282 0.0002 1.2257 13. B(O 11,C 3) 1.2286 -0.000143 0.0001 1.2287 14. B(C 12,N 6) 1.4589 0.000236 -0.0006 1.4583 15. B(C 13,N 0) 1.4663 -0.000017 -0.0001 1.4662 16. B(H 14,C 7) 1.0790 -0.000038 0.0000 1.0791 17. B(H 15,C 9) 1.0888 -0.000026 0.0001 1.0889 18. B(H 16,C 9) 1.0850 -0.000035 0.0001 1.0851 19. B(H 17,C 9) 1.0893 -0.000018 -0.0000 1.0893 20. B(H 18,C 12) 1.0885 -0.000025 0.0000 1.0885 21. B(H 19,C 12) 1.0883 -0.000026 0.0001 1.0884 22. B(H 20,C 12) 1.0874 -0.000040 0.0001 1.0875 23. B(H 21,C 13) 1.0889 -0.000043 0.0002 1.0891 24. B(H 22,C 13) 1.0889 -0.000002 -0.0001 1.0889 25. B(H 23,C 13) 1.0837 -0.000011 0.0000 1.0837 26. A(C 3,N 0,C 13) 118.33 0.000152 -0.01 118.32 27. A(C 1,N 0,C 13) 115.44 0.000050 -0.02 115.41 28. A(C 1,N 0,C 3) 126.23 -0.000202 0.03 126.26 29. A(N 0,C 1,N 2) 117.80 0.000181 -0.02 117.77 30. A(N 0,C 1,O 10) 120.93 -0.000056 0.01 120.94 31. A(N 2,C 1,O 10) 121.27 -0.000125 0.01 121.28 32. A(C 1,N 2,C 9) 118.56 0.000071 -0.01 118.55 33. A(C 1,N 2,C 5) 119.48 -0.000143 0.02 119.50 34. A(C 5,N 2,C 9) 121.96 0.000072 0.02 121.98 35. A(N 0,C 3,C 4) 111.81 0.000144 -0.03 111.79 36. A(N 0,C 3,O 11) 121.74 -0.000074 0.02 121.76 37. A(C 4,C 3,O 11) 126.45 -0.000070 0.01 126.46 38. A(C 3,C 4,N 6) 131.81 0.000005 -0.02 131.79 39. A(C 3,C 4,C 5) 123.03 -0.000070 0.02 123.05 40. A(C 5,C 4,N 6) 105.16 0.000065 -0.00 105.16 41. A(N 2,C 5,C 4) 121.66 0.000090 -0.02 121.64 42. A(C 4,C 5,N 8) 111.44 -0.000051 0.01 111.45 43. A(N 2,C 5,N 8) 126.90 -0.000039 0.02 126.92 44. A(C 7,N 6,C 12) 126.39 0.000054 -0.00 126.39 45. A(C 4,N 6,C 12) 127.66 -0.000111 0.02 127.68 46. A(C 4,N 6,C 7) 105.95 0.000057 -0.02 105.93 47. A(N 8,C 7,H 14) 124.99 0.000411 -0.10 124.90 48. A(N 6,C 7,H 14) 121.54 -0.000253 0.07 121.61 49. A(N 6,C 7,N 8) 113.47 -0.000157 0.02 113.49 50. A(C 5,N 8,C 7) 103.99 0.000087 -0.01 103.97 51. A(H 15,C 9,H 17) 109.14 0.000146 -0.04 109.10 52. A(N 2,C 9,H 17) 110.06 -0.000306 0.08 110.15 53. A(H 15,C 9,H 16) 109.77 0.000033 0.00 109.78 54. A(N 2,C 9,H 16) 107.98 -0.000056 0.00 107.98 55. A(H 16,C 9,H 17) 109.89 0.000273 -0.11 109.78 56. A(N 2,C 9,H 15) 109.98 -0.000092 0.06 110.04 57. A(H 19,C 12,H 20) 109.70 0.000115 -0.05 109.65 58. A(H 18,C 12,H 20) 109.65 0.000094 -0.03 109.62 59. A(N 6,C 12,H 20) 108.04 -0.000018 0.01 108.04 60. A(H 18,C 12,H 19) 109.43 0.000171 -0.06 109.37 61. A(N 6,C 12,H 19) 110.00 -0.000170 0.06 110.06 62. A(N 6,C 12,H 18) 110.01 -0.000193 0.07 110.08 63. A(H 21,C 13,H 23) 110.09 0.000210 -0.11 109.97 64. A(N 0,C 13,H 23) 107.75 -0.000084 0.02 107.77 65. A(H 21,C 13,H 22) 108.94 0.000100 -0.01 108.93 66. A(N 0,C 13,H 22) 109.97 -0.000219 0.04 110.00 67. A(H 22,C 13,H 23) 110.04 0.000122 -0.01 110.03 68. A(N 0,C 13,H 21) 110.04 -0.000131 0.08 110.12 69. D(N 2,C 1,N 0,C 13) -180.00 -0.000007 -0.08 -180.08 70. D(O 10,C 1,N 0,C 3) -179.96 -0.000029 -0.05 -180.00 71. D(O 10,C 1,N 0,C 13) -0.01 -0.000011 -0.01 -0.02 72. D(N 2,C 1,N 0,C 3) 0.06 -0.000025 -0.12 -0.06 73. D(C 5,N 2,C 1,O 10) 179.73 0.000002 0.11 179.84 74. D(C 5,N 2,C 1,N 0) -0.28 -0.000003 0.18 -0.10 75. D(C 9,N 2,C 1,N 0) -179.65 0.000028 -0.24 -179.90 76. D(C 9,N 2,C 1,O 10) 0.36 0.000033 -0.31 0.05 77. D(O 11,C 3,N 0,C 13) 0.22 0.000029 -0.11 0.11 78. D(O 11,C 3,N 0,C 1) -179.84 0.000048 -0.08 -179.91 79. D(C 4,C 3,N 0,C 1) 0.16 0.000034 0.01 0.17 80. D(C 4,C 3,N 0,C 13) -179.79 0.000016 -0.02 -179.81 81. D(N 6,C 4,C 3,N 0) 179.86 -0.000008 -0.01 179.86 82. D(C 5,C 4,C 3,O 11) 179.84 -0.000033 0.13 179.96 83. D(C 5,C 4,C 3,N 0) -0.16 -0.000018 0.03 -0.13 84. D(N 6,C 4,C 3,O 11) -0.14 -0.000022 0.09 -0.05 85. D(N 8,C 5,C 4,N 6) 0.05 0.000017 -0.03 0.02 86. D(N 8,C 5,C 4,C 3) -179.94 0.000025 -0.06 -179.99 87. D(N 2,C 5,C 4,C 3) -0.05 -0.000006 0.04 -0.02 88. D(N 8,C 5,N 2,C 9) -0.50 -0.000052 0.40 -0.10 89. D(N 2,C 5,C 4,N 6) 179.93 -0.000015 0.07 179.99 90. D(N 8,C 5,N 2,C 1) -179.85 -0.000020 -0.03 -179.88 91. D(C 4,C 5,N 2,C 9) 179.63 -0.000015 0.29 179.93 92. D(C 4,C 5,N 2,C 1) 0.29 0.000017 -0.15 0.14 93. D(C 12,N 6,C 4,C 5) -179.79 0.000023 -0.16 -179.95 94. D(C 12,N 6,C 4,C 3) 0.19 0.000013 -0.13 0.07 95. D(C 7,N 6,C 4,C 5) -0.04 -0.000004 0.03 -0.01 96. D(C 7,N 6,C 4,C 3) 179.94 -0.000013 0.06 180.00 97. D(H 14,C 7,N 6,C 4) 179.94 -0.000011 0.02 179.96 98. D(N 8,C 7,N 6,C 12) 179.77 -0.000038 0.17 179.94 99. D(N 8,C 7,N 6,C 4) 0.02 -0.000011 -0.01 0.01 100. D(H 14,C 7,N 6,C 12) -0.31 -0.000037 0.20 -0.10 101. D(C 5,N 8,C 7,H 14) -179.91 0.000021 -0.04 -179.95 102. D(C 5,N 8,C 7,N 6) 0.01 0.000021 -0.01 0.00 103. D(C 7,N 8,C 5,C 4) -0.04 -0.000023 0.02 -0.01 104. D(C 7,N 8,C 5,N 2) -179.91 0.000010 -0.08 -179.98 105. D(H 17,C 9,N 2,C 1) 61.72 -0.000068 -0.40 61.32 106. D(H 16,C 9,N 2,C 5) 2.32 0.000084 -0.92 1.41 107. D(H 16,C 9,N 2,C 1) -178.32 0.000051 -0.48 -178.81 108. D(H 15,C 9,N 2,C 5) 122.09 0.000038 -0.88 121.21 109. D(H 15,C 9,N 2,C 1) -58.55 0.000005 -0.45 -59.00 110. D(H 20,C 12,N 6,C 4) -179.56 -0.000027 -0.03 -179.60 111. D(H 19,C 12,N 6,C 7) 120.46 0.000033 -0.27 120.18 112. D(H 19,C 12,N 6,C 4) -59.84 0.000002 -0.05 -59.90 113. D(H 18,C 12,N 6,C 7) -118.93 0.000014 -0.26 -119.19 114. D(H 18,C 12,N 6,C 4) 60.77 -0.000018 -0.04 60.73 115. D(H 23,C 13,N 0,C 1) -179.86 0.000058 0.53 -179.33 116. D(H 22,C 13,N 0,C 3) 120.03 0.000045 0.58 120.62 117. D(H 22,C 13,N 0,C 1) -59.92 0.000029 0.55 -59.36 118. D(H 21,C 13,N 0,C 3) -119.96 -0.000052 0.65 -119.31 119. D(H 21,C 13,N 0,C 1) 60.09 -0.000069 0.62 60.71 ---------------------------------------------------------------------------- Geometry step timings: Preparation and reading OPT file: 0.000 s ( 0.592 %) Internal coordinates : 0.000 s ( 0.635 %) B/P matrices and projection : 0.002 s (37.423 %) Hessian update/contruction : 0.001 s (11.897 %) Making the step : 0.001 s (31.201 %) Converting the step to Cartesian: 0.000 s ( 3.330 %) Storing new data : 0.000 s ( 0.811 %) Checking convergence : 0.000 s ( 1.030 %) Final printing : 0.001 s (13.059 %) Total time : 0.005 s Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Time for energy+gradient : 27.194 s Time for complete geometry iter : 27.937 s ************************************************************* * GEOMETRY OPTIMIZATION CYCLE 17 * ************************************************************* --------------------------------- CARTESIAN COORDINATES (ANGSTROEM) --------------------------------- N 1.538103 0.647129 -0.059931 C 1.684406 -0.740695 -0.141005 N 0.542741 -1.511194 -0.086803 C 0.322106 1.352274 0.072698 C -0.796969 0.471873 0.122219 C -0.678553 -0.900567 0.044905 N -2.155918 0.711867 0.246998 C -2.746647 -0.496383 0.236407 N -1.887114 -1.506398 0.115253 C 0.676688 -2.965865 -0.167863 O 2.792527 -1.251999 -0.255335 O 0.289343 2.578972 0.135062 C -2.826136 2.001639 0.365056 C 2.785042 1.415969 -0.120936 H -3.817105 -0.603417 0.320708 H 1.163861 -3.244330 -1.101094 H -0.318561 -3.396484 -0.130555 H 1.269766 -3.335192 0.667868 H -2.629880 2.606990 -0.518060 H -2.471017 2.527433 1.249366 H -3.894608 1.819259 0.452561 H 3.293012 1.231555 -1.066468 H 3.442865 1.124267 0.696287 H 2.530649 2.465997 -0.036038 ---------------------------- CARTESIAN COORDINATES (A.U.) ---------------------------- NO LB ZA FRAG MASS X Y Z 0 N 7.0000 0 14.007 2.906593 1.222896 -0.113252 1 C 6.0000 0 12.011 3.183065 -1.399711 -0.266460 2 N 7.0000 0 14.007 1.025633 -2.855742 -0.164034 3 C 6.0000 0 12.011 0.608691 2.555428 0.137380 4 C 6.0000 0 12.011 -1.506053 0.891711 0.230961 5 C 6.0000 0 12.011 -1.282279 -1.701825 0.084858 6 N 7.0000 0 14.007 -4.074095 1.345234 0.466758 7 C 6.0000 0 12.011 -5.190410 -0.938028 0.446745 8 N 7.0000 0 14.007 -3.566128 -2.846680 0.217797 9 C 6.0000 0 12.011 1.278754 -5.604672 -0.317215 10 O 8.0000 0 15.999 5.277112 -2.365935 -0.482514 11 O 8.0000 0 15.999 0.546778 4.873550 0.255231 12 C 6.0000 0 12.011 -5.340623 3.782550 0.689855 13 C 6.0000 0 12.011 5.262967 2.675794 -0.228535 14 H 1.0000 0 1.008 -7.213283 -1.140293 0.606050 15 H 1.0000 0 1.008 2.199379 -6.130896 -2.080767 16 H 1.0000 0 1.008 -0.601994 -6.418424 -0.246713 17 H 1.0000 0 1.008 2.399510 -6.302599 1.262087 18 H 1.0000 0 1.008 -4.969754 4.926498 -0.978992 19 H 1.0000 0 1.008 -4.669545 4.776156 2.360959 20 H 1.0000 0 1.008 -7.359743 3.437901 0.855216 21 H 1.0000 0 1.008 6.222891 2.327301 -2.015332 22 H 1.0000 0 1.008 6.506073 2.124556 1.315791 23 H 1.0000 0 1.008 4.782233 4.660059 -0.068102 -------------------------------- INTERNAL COORDINATES (ANGSTROEM) -------------------------------- N 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 1.397867449157 0.00000000 0.00000000 N 2 1 0 1.378405743462 117.77464589 0.00000000 C 1 2 3 1.411902588699 126.25844958 359.94053942 C 4 1 2 1.424740721782 111.78485996 0.16780580 C 3 2 1 1.371776811318 119.49490964 359.89606695 N 5 4 1 1.385608459649 131.79339372 179.85908789 C 7 5 4 1.344968417409 105.92958847 179.99924981 N 8 7 5 1.331767950589 113.48778435 0.00000000 C 3 2 1 1.463072045664 118.53934722 180.10407451 O 2 1 3 1.225739100353 120.94200848 180.05791663 O 4 1 2 1.228718670150 121.75849839 180.08542009 C 7 5 4 1.458300869973 127.67807167 0.06548675 C 1 2 3 1.466183938054 115.41615767 179.92160590 H 8 7 5 1.079093790396 121.61368694 179.96056369 H 10 3 2 1.088945501772 110.04096427 300.99733326 H 10 3 2 1.085055497461 107.98127949 181.19386660 H 10 3 2 1.089307088628 110.14763325 61.31898652 H 13 7 5 1.088512913118 110.07903048 60.73319913 H 13 7 5 1.088380802874 110.06521454 300.10298886 H 13 7 5 1.087452752740 108.04411146 180.40275592 H 14 1 2 1.089069724220 110.12130845 60.70835902 H 14 1 2 1.088886450878 110.00384389 300.63525367 H 14 1 2 1.083735662081 107.76875472 180.66856770 --------------------------- INTERNAL COORDINATES (A.U.) --------------------------- N 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 2.641586650430 0.00000000 0.00000000 N 2 1 0 2.604809356567 117.77464589 0.00000000 C 1 2 3 2.668109220416 126.25844958 359.94053942 C 4 1 2 2.692369776014 111.78485996 0.16780580 C 3 2 1 2.592282490255 119.49490964 359.89606695 N 5 4 1 2.618420517581 131.79339372 179.85908789 C 7 5 4 2.541621967676 105.92958847 179.99924981 N 8 7 5 2.516676700546 113.48778435 0.00000000 C 3 2 1 2.764805480502 118.53934722 180.10407451 O 2 1 3 2.316311211306 120.94200848 180.05791663 O 4 1 2 2.321941782219 121.75849839 180.08542009 C 7 5 4 2.755789265108 127.67807167 0.06548675 C 1 2 3 2.770686104876 115.41615767 179.92160590 H 8 7 5 2.039191736663 121.61368694 179.96056369 H 10 3 2 2.057808773115 110.04096427 300.99733326 H 10 3 2 2.050457730307 107.98127949 181.19386660 H 10 3 2 2.058492073247 110.14763325 61.31898652 H 13 7 5 2.056991299029 110.07903048 60.73319913 H 13 7 5 2.056741646850 110.06521454 300.10298886 H 13 7 5 2.054987886258 108.04411146 180.40275592 H 14 1 2 2.058043519520 110.12130845 60.70835902 H 14 1 2 2.057697183097 110.00384389 300.63525367 H 14 1 2 2.047963602896 107.76875472 180.66856770 Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified ************************************************************ * Program running with 40 parallel MPI-processes * * working on a common directory * ************************************************************ ------------------------------------------------------------------------------ ___ / \ - 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 ... 24 Number of basis functions ... 494 Number of shells ... 194 Maximum angular momentum ... 3 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 ... 796 # of shells in Aux-J ... 260 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 = 194 => 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 ... 18915 Shell pairs after pre-screening ... 15701 Total number of primitive shell pairs ... 58308 Primitive shell pairs kept ... 34019 la=0 lb=0: 3956 shell pairs la=1 lb=0: 4380 shell pairs la=1 lb=1: 1228 shell pairs la=2 lb=0: 2317 shell pairs la=2 lb=1: 1292 shell pairs la=2 lb=2: 363 shell pairs la=3 lb=0: 1105 shell pairs la=3 lb=1: 627 shell pairs la=3 lb=2: 343 shell pairs la=3 lb=3: 90 shell pairs Checking whether 4 symmetric matrices of dimension 494 fit in memory :Max Core in MB = 4096.00 MB in use = 24.80 MB left = 4071.20 MB needed = 3.73 Data fit in memory = YES Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.0 sec) Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 929.507985325234 Eh Diagonalization of the overlap matrix: Smallest eigenvalue ... 3.873e-05 Time for diagonalization ... 0.038 sec Threshold for overlap eigenvalues ... 1.000e-07 Number of eigenvalues below threshold ... 0 Time for construction of square roots ... 0.023 sec Total time needed ... 0.063 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 ... 116087 Total number of batches ... 1827 Average number of points per batch ... 63 Average number of grid points per atom ... 4837 -------------------- COSX GRID GENERATION -------------------- GRIDX 1 ------- General Integration Accuracy IntAcc ... 3.816 Radial Grid Type RadialGrid ... OptM3 with GC (2021) Angular Grid (max. ang.) AngularGrid ... 1 (Lebedev-50) 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 ... on Rotationally invariant grid construction ... off Angular grids for H and He will be reduced by one unit Total number of grid points ... 14812 Total number of batches ... 130 Average number of points per batch ... 113 Average number of grid points per atom ... 617 UseSFitting ... on GRIDX 2 ------- General Integration Accuracy IntAcc ... 4.020 Radial Grid Type RadialGrid ... OptM3 with GC (2021) Angular Grid (max. ang.) AngularGrid ... 2 (Lebedev-110) 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 ... on Rotationally invariant grid construction ... off Angular grids for H and He will be reduced by one unit Total number of grid points ... 32432 Total number of batches ... 268 Average number of points per batch ... 121 Average number of grid points per atom ... 1351 UseSFitting ... on GRIDX 3 ------- General Integration Accuracy IntAcc ... 4.338 Radial Grid Type RadialGrid ... OptM3 with GC (2021) Angular Grid (max. ang.) AngularGrid ... 3 (Lebedev-194) 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 ... on Rotationally invariant grid construction ... off Angular grids for H and He will be reduced by one unit Total number of grid points ... 71220 Total number of batches ... 570 Average number of points per batch ... 124 Average number of grid points per atom ... 2968 UseSFitting ... on Grids setup in 1.5 sec Initializing property integral containers ... done ( 0.0 sec) SHARK setup successfully completed in 1.9 seconds Maximum memory used throughout the entire STARTUP-calculation: 44.9 MB Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified ************************************************************ * Program running with 40 parallel MPI-processes * * working on a common directory * ************************************************************ Occupation numbers will be reassigned to an Aufbau configuration **** ENERGY FILE WAS UPDATED (caffeine_opt_cpcm_wat.en.tmp) **** Finished Guess after 0.8 sec Maximum memory used throughout the entire GUESS-calculation: 33.9 MB Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified ************************************************************ * Program running with 40 parallel MPI-processes * * working on a common directory * ************************************************************ -------------------- CPCM SOLVATION MODEL -------------------- CPCM parameters: Epsilon ... 80.1510 Refrac ... 1.3328 Rsolv ... 1.3000 Surface type ... GAUSSIAN VDW Discretization scheme ... Constant charge density Threshold for H atoms ... 5.0000 (charges/Ang^2) Threshold for non-H atoms ... 5.0000 (charges/Ang^2) Epsilon function type ... CPCM Solvent: ... WATER Radii: Scheme ... Element-dependent radii Radius for N used is 3.5149 Bohr (= 1.8600 Ang.) Radius for C used is 3.8550 Bohr (= 2.0400 Ang.) Radius for O used is 3.4469 Bohr (= 1.8240 Ang.) Radius for H used is 2.4944 Bohr (= 1.3200 Ang.) Calculating surface ... done! ( 0.0s) Cavity surface points ... 2087 Cavity Volume ... 1477.4998 Cavity Surface-area ... 792.4397 Calculating surface distance matrix ... done! ( 0.0s) Performing Cholesky decomposition & store ... done! ( 0.1s) Overall time for CPCM initialization ... 0.1s ----------------------------------------D-I-I-S-------------------------------------------- Iteration Energy (Eh) Delta-E RMSDP MaxDP DIISErr Damp Time(sec) ------------------------------------------------------------------------------------------- *** Starting incremental Fock matrix formation *** 1 -680.2814985721428229 0.00e+00 5.41e-05 3.80e-04 3.80e-03 0.700 1.6 *** Initializing SOSCF *** ---------------------------------------S-O-S-C-F-------------------------------------- Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec) -------------------------------------------------------------------------------------- 2 -680.2815131064493244 -1.45e-05 1.70e-04 1.20e-03 2.96e-03 1.4 *** Restarting incremental Fock matrix formation *** 3 -680.2815526364744301 -3.95e-05 4.09e-05 2.28e-04 1.24e-04 1.8 4 -680.2815537026084485 -1.07e-06 1.44e-05 7.91e-05 2.29e-05 1.1 5 -680.2815536370329710 6.56e-08 7.55e-06 6.13e-05 4.72e-05 1.2 6 -680.2815537420530063 -1.05e-07 2.75e-06 2.73e-05 5.13e-06 1.0 7 -680.2815537378991166 4.15e-09 1.83e-06 1.53e-05 9.40e-06 1.3 **** Energy Check signals convergence **** ***************************************************** * SUCCESS * * SCF CONVERGED AFTER 7 CYCLES * ***************************************************** Recomputing exchange energy using gridx3 ... done ( 1.910 sec) Old exchange energy : -17.613033142 Eh New exchange energy : -17.613030422 Eh Exchange energy change after final integration : 0.000002720 Eh Total energy after final integration : -680.281551021 Eh **** ENERGY FILE WAS UPDATED (caffeine_opt_cpcm_wat.en.tmp) **** ---------------- TOTAL SCF ENERGY ---------------- Total Energy : -680.28155102065716 Eh -18511.40210 eV Components: Nuclear Repulsion : 929.50798532523447 Eh 25293.19816 eV Electronic Energy : -1609.76644819825856 Eh -43803.97201 eV One Electron Energy: -2769.74636898952394 Eh -75368.63037 eV Two Electron Energy: 1159.97992079126539 Eh 31564.65836 eV CPCM Dielectric : -0.02309086719873 Eh -0.62833 eV Virial components: Potential Energy : -1357.60931924869078 Eh -36942.42769 eV Kinetic Energy : 677.32776822803362 Eh 18431.02559 eV Virial Ratio : 2.00436093562257 DFT components: N(Alpha) : 51.000059664456 electrons N(Beta) : 51.000059664456 electrons N(Total) : 102.000119328912 electrons E(X) : -70.077322798227 Eh E(C) : -4.158213696395 Eh E(XC) : -74.235536494621 Eh CPCM Solvation Model Properties: Surface-charge : -0.02528959847685 Corrected charge : -0.00000000000000 Outlying charge corr. : 0.00004136774275 Eh 0.00113 eV Free-energy (cav+disp) : This term is not implemented in the current solvation scheme --------------- SCF CONVERGENCE --------------- Last Energy change ... -4.1539e-09 Tolerance : 1.0000e-08 Last MAX-Density change ... 1.5278e-05 Tolerance : 1.0000e-07 Last RMS-Density change ... 1.8264e-06 Tolerance : 5.0000e-09 Last DIIS Error ... 2.9597e-03 Tolerance : 5.0000e-07 Last Orbital Gradient ... 9.3980e-06 Tolerance : 1.0000e-05 Last Orbital Rotation ... 9.5231e-06 Tolerance : 1.0000e-05 Total SCF time: 0 days 0 hours 0 min 13 sec Finished LeanSCF after 13.6 sec Maximum memory used throughout the entire LEANSCF-calculation: 54.1 MB ------------------------- -------------------- FINAL SINGLE POINT ENERGY -680.281551020657 ------------------------- -------------------- Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified ************************************************************ * Program running with 40 parallel MPI-processes * * working on a common directory * ************************************************************ ------------------------------------------------------------------------------ ORCA SCF GRADIENT CALCULATION ------------------------------------------------------------------------------ Nuc. rep. gradient (SHARK) ... done ( 0.0 sec) HCore & Overlap gradient (SHARK) ... done ( 0.4 sec) Split-RIJ-J gradient (SHARK) ... done ( 0.4 sec) done ( 5.8 sec) XC gradient ... done ( 0.8 sec) CPCM gradient ... done ( 0.8 sec) ------------------ CARTESIAN GRADIENT ------------------ 1 N : 0.000036331 0.000136090 0.000125985 2 C : -0.000158588 0.000064931 -0.000140438 3 N : -0.000025075 -0.000089901 0.000009189 4 C : 0.000094838 -0.000146076 -0.000211225 5 C : -0.000283117 0.000005859 0.000102726 6 C : 0.000036997 0.000012094 0.000028092 7 N : 0.000149888 0.000036663 0.000027180 8 C : -0.000086581 -0.000387241 -0.000033877 9 N : 0.000123769 0.000193019 -0.000016708 10 C : 0.000067149 -0.000130394 0.000080572 11 O : 0.000056822 -0.000019763 0.000065831 12 O : -0.000050316 0.000054152 0.000047920 13 C : -0.000018142 0.000137496 -0.000010178 14 C : 0.000074130 0.000069066 -0.000054852 15 H : -0.000004477 0.000151765 0.000020887 16 H : -0.000000160 0.000034709 0.000009677 17 H : -0.000019430 0.000071522 -0.000048918 18 H : 0.000030522 0.000031604 0.000013123 19 H : 0.000008097 -0.000038686 -0.000018642 20 H : 0.000013177 -0.000026533 -0.000003009 21 H : 0.000009343 -0.000028489 -0.000019525 22 H : -0.000001145 -0.000010068 0.000012343 23 H : -0.000012018 -0.000077493 0.000014000 24 H : -0.000042014 -0.000044327 -0.000000153 Difference to translation invariance: : 0.0000000000 -0.0000000000 -0.0000000000 Difference to rotation invariance: : -0.0004906938 -0.0003036603 0.0002996009 Norm of the Cartesian gradient ... 0.0007893712 RMS gradient ... 0.0000930283 MAX gradient ... 0.0003872413 ------- TIMINGS ------- Total SCF gradient time .... 8.303 sec Densities .... 0.004 sec ( 0.1%) One electron gradient .... 0.413 sec ( 5.0%) RI-J Coulomb gradient .... 0.432 sec ( 5.2%) COSX gradient .... 5.790 sec ( 69.7%) XC gradient .... 0.843 sec ( 10.2%) CPCM gradient .... 0.810 sec ( 9.8%) A-Matrix (El+Nuc) .... 0.012 sec ( 0.1%) Potential .... 0.799 sec ( 9.6%) Maximum memory used throughout the entire SCFGRAD-calculation: 64.4 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 .... 24 Number of internal coordinates .... 119 Current Energy .... -680.281551021 Eh Current gradient norm .... 0.000789371 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 .... 0.999796489 Lowest eigenvalues of augmented Hessian: -0.000001984 0.000712169 0.001860262 0.006388550 0.012345976 Length of the computed step .... 0.020177852 The final length of the internal step .... 0.020177852 Converting the step to Cartesian space: Initial RMS(Int)= 0.0018497006 Transforming coordinates: Iter 0: RMS(Cart)= 0.0038040535 RMS(Int)= 1.7276243823 done Storing new coordinates .... done The predicted energy change is .... -0.000000992 Previously predicted energy change .... -0.000004445 Actually observed energy change .... -0.000000953 Ratio of predicted to observed change .... 0.214289029 New trust radius .... 0.466666667 .--------------------. ----------------------|Geometry convergence|------------------------- Item value Tolerance Converged --------------------------------------------------------------------- Energy change -0.0000009526 0.0000050000 YES RMS gradient 0.0000468614 0.0001000000 YES MAX gradient 0.0001982481 0.0003000000 YES RMS step 0.0018497006 0.0020000000 YES MAX step 0.0079356663 0.0040000000 NO ------------------------------------------------------------------------- ........................................................ Max(Bonds) 0.0003 Max(Angles) 0.06 Max(Dihed) 0.45 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) 1.3979 -0.000020 -0.0000 1.3979 2. B(N 2,C 1) 1.3784 -0.000032 0.0001 1.3785 3. B(C 3,N 0) 1.4119 -0.000034 0.0000 1.4119 4. B(C 4,C 3) 1.4247 0.000044 -0.0001 1.4247 5. B(C 5,C 4) 1.3797 -0.000024 0.0000 1.3797 6. B(C 5,N 2) 1.3718 0.000012 -0.0000 1.3717 7. B(N 6,C 4) 1.3856 -0.000159 0.0003 1.3859 8. B(C 7,N 6) 1.3450 0.000107 -0.0001 1.3448 9. B(N 8,C 7) 1.3318 -0.000040 0.0000 1.3318 10. B(N 8,C 5) 1.3537 -0.000075 0.0001 1.3539 11. B(C 9,N 2) 1.4631 -0.000002 -0.0001 1.4630 12. B(O 10,C 1) 1.2257 0.000053 0.0000 1.2258 13. B(O 11,C 3) 1.2287 0.000058 -0.0000 1.2287 14. B(C 12,N 6) 1.4583 0.000033 -0.0002 1.4581 15. B(C 13,N 0) 1.4662 -0.000017 0.0000 1.4662 16. B(H 14,C 7) 1.0791 -0.000009 0.0000 1.0791 17. B(H 15,C 9) 1.0889 -0.000011 -0.0000 1.0889 18. B(H 16,C 9) 1.0851 -0.000010 0.0000 1.0851 19. B(H 17,C 9) 1.0893 0.000008 0.0000 1.0893 20. B(H 18,C 12) 1.0885 -0.000010 0.0000 1.0885 21. B(H 19,C 12) 1.0884 -0.000003 0.0000 1.0884 22. B(H 20,C 12) 1.0875 -0.000008 0.0000 1.0875 23. B(H 21,C 13) 1.0891 -0.000010 -0.0000 1.0890 24. B(H 22,C 13) 1.0889 0.000026 -0.0000 1.0889 25. B(H 23,C 13) 1.0837 -0.000035 0.0001 1.0838 26. A(C 3,N 0,C 13) 118.33 0.000137 -0.04 118.28 27. A(C 1,N 0,C 13) 115.42 -0.000075 0.02 115.44 28. A(C 1,N 0,C 3) 126.26 -0.000062 0.02 126.28 29. A(N 0,C 1,N 2) 117.77 0.000078 -0.03 117.75 30. A(N 0,C 1,O 10) 120.94 -0.000044 0.02 120.96 31. A(N 2,C 1,O 10) 121.28 -0.000034 0.01 121.29 32. A(C 1,N 2,C 9) 118.54 -0.000034 0.01 118.55 33. A(C 1,N 2,C 5) 119.49 -0.000050 0.02 119.51 34. A(C 5,N 2,C 9) 121.97 0.000084 -0.02 121.94 35. A(N 0,C 3,C 4) 111.78 0.000043 -0.01 111.77 36. A(N 0,C 3,O 11) 121.76 0.000037 -0.01 121.75 37. A(C 4,C 3,O 11) 126.46 -0.000081 0.02 126.47 38. A(C 3,C 4,N 6) 131.79 -0.000016 0.00 131.80 39. A(C 3,C 4,C 5) 123.05 -0.000041 0.01 123.05 40. A(C 5,C 4,N 6) 105.16 0.000057 -0.01 105.15 41. A(N 2,C 5,C 4) 121.64 0.000032 -0.01 121.63 42. A(C 4,C 5,N 8) 111.45 -0.000043 0.01 111.46 43. A(N 2,C 5,N 8) 126.91 0.000010 -0.00 126.91 44. A(C 7,N 6,C 12) 126.39 0.000059 -0.01 126.38 45. A(C 4,N 6,C 12) 127.68 -0.000061 0.01 127.69 46. A(C 4,N 6,C 7) 105.93 0.000002 -0.01 105.92 47. A(N 8,C 7,H 14) 124.90 0.000198 -0.06 124.84 48. A(N 6,C 7,H 14) 121.61 -0.000118 0.04 121.66 49. A(N 6,C 7,N 8) 113.49 -0.000080 0.02 113.51 50. A(C 5,N 8,C 7) 103.98 0.000064 -0.01 103.96 51. A(H 15,C 9,H 17) 109.10 0.000029 -0.01 109.09 52. A(N 2,C 9,H 17) 110.15 -0.000009 0.03 110.18 53. A(H 15,C 9,H 16) 109.78 0.000030 0.01 109.78 54. A(N 2,C 9,H 16) 107.98 -0.000089 0.02 108.00 55. A(H 16,C 9,H 17) 109.78 0.000082 -0.05 109.73 56. A(N 2,C 9,H 15) 110.04 -0.000043 0.01 110.05 57. A(H 19,C 12,H 20) 109.65 0.000033 -0.02 109.63 58. A(H 18,C 12,H 20) 109.62 0.000025 -0.01 109.61 59. A(N 6,C 12,H 20) 108.04 -0.000029 0.01 108.05 60. A(H 18,C 12,H 19) 109.37 0.000040 -0.02 109.35 61. A(N 6,C 12,H 19) 110.07 -0.000030 0.02 110.09 62. A(N 6,C 12,H 18) 110.08 -0.000039 0.02 110.10 63. A(H 21,C 13,H 23) 109.97 0.000041 -0.03 109.94 64. A(N 0,C 13,H 23) 107.77 -0.000050 0.02 107.79 65. A(H 21,C 13,H 22) 108.93 0.000017 0.00 108.94 66. A(N 0,C 13,H 22) 110.00 -0.000094 0.05 110.05 67. A(H 22,C 13,H 23) 110.03 0.000066 -0.03 110.00 68. A(N 0,C 13,H 21) 110.12 0.000020 -0.01 110.11 69. D(N 2,C 1,N 0,C 13) 179.92 -0.000033 0.07 179.99 70. D(O 10,C 1,N 0,C 3) 180.00 0.000019 0.08 180.08 71. D(O 10,C 1,N 0,C 13) -0.02 0.000023 0.02 0.00 72. D(N 2,C 1,N 0,C 3) -0.06 -0.000037 0.12 0.06 73. D(C 5,N 2,C 1,O 10) 179.84 -0.000047 0.02 179.85 74. D(C 5,N 2,C 1,N 0) -0.10 0.000009 -0.02 -0.13 75. D(C 9,N 2,C 1,N 0) -179.90 0.000017 -0.07 -179.97 76. D(C 9,N 2,C 1,O 10) 0.05 -0.000039 -0.03 0.02 77. D(O 11,C 3,N 0,C 13) 0.10 -0.000016 -0.06 0.04 78. D(O 11,C 3,N 0,C 1) -179.91 -0.000011 -0.11 -180.03 79. D(C 4,C 3,N 0,C 1) 0.17 0.000047 -0.16 0.01 80. D(C 4,C 3,N 0,C 13) -179.81 0.000043 -0.10 -179.92 81. D(N 6,C 4,C 3,N 0) 179.86 -0.000027 0.04 179.90 82. D(C 5,C 4,C 3,O 11) 179.96 0.000028 0.06 180.02 83. D(C 5,C 4,C 3,N 0) -0.13 -0.000033 0.10 -0.02 84. D(N 6,C 4,C 3,O 11) -0.05 0.000035 -0.01 -0.06 85. D(N 8,C 5,C 4,N 6) 0.02 0.000004 0.01 0.02 86. D(N 8,C 5,C 4,C 3) -180.00 0.000009 -0.04 -180.04 87. D(N 2,C 5,C 4,C 3) -0.02 0.000011 -0.02 -0.04 88. D(N 8,C 5,N 2,C 9) -0.10 -0.000004 0.06 -0.04 89. D(N 2,C 5,C 4,N 6) 179.99 0.000006 0.03 180.02 90. D(N 8,C 5,N 2,C 1) -179.88 0.000005 0.00 -179.88 91. D(C 4,C 5,N 2,C 9) 179.93 -0.000006 0.03 179.96 92. D(C 4,C 5,N 2,C 1) 0.14 0.000003 -0.02 0.12 93. D(C 12,N 6,C 4,C 5) -179.95 0.000007 -0.10 -180.05 94. D(C 12,N 6,C 4,C 3) 0.07 0.000002 -0.04 0.03 95. D(C 7,N 6,C 4,C 5) -0.01 -0.000001 -0.01 -0.03 96. D(C 7,N 6,C 4,C 3) 180.00 -0.000007 0.05 180.04 97. D(H 14,C 7,N 6,C 4) 179.96 -0.000005 0.03 179.99 98. D(N 8,C 7,N 6,C 12) 179.94 -0.000010 0.10 180.04 99. D(N 8,C 7,N 6,C 4) 0.01 -0.000002 0.01 0.02 100. D(H 14,C 7,N 6,C 12) -0.10 -0.000013 0.11 0.01 101. D(C 5,N 8,C 7,H 14) -179.95 0.000007 -0.02 -179.97 102. D(C 5,N 8,C 7,N 6) 0.00 0.000004 -0.00 -0.00 103. D(C 7,N 8,C 5,C 4) -0.01 -0.000005 -0.00 -0.01 104. D(C 7,N 8,C 5,N 2) -179.99 -0.000007 -0.02 -180.01 105. D(H 17,C 9,N 2,C 1) 61.32 -0.000004 0.19 61.51 106. D(H 16,C 9,N 2,C 5) 1.41 0.000044 0.11 1.51 107. D(H 16,C 9,N 2,C 1) -178.81 0.000035 0.16 -178.65 108. D(H 15,C 9,N 2,C 5) 121.21 0.000002 0.13 121.34 109. D(H 15,C 9,N 2,C 1) -59.00 -0.000007 0.18 -58.82 110. D(H 20,C 12,N 6,C 4) -179.60 -0.000011 -0.14 -179.73 111. D(H 19,C 12,N 6,C 7) 120.18 0.000004 -0.24 119.94 112. D(H 19,C 12,N 6,C 4) -59.90 -0.000006 -0.14 -60.04 113. D(H 18,C 12,N 6,C 7) -119.19 0.000009 -0.24 -119.43 114. D(H 18,C 12,N 6,C 4) 60.73 -0.000001 -0.14 60.59 115. D(H 23,C 13,N 0,C 1) -179.33 0.000027 -0.41 -179.74 116. D(H 22,C 13,N 0,C 3) 120.62 0.000026 -0.45 120.16 117. D(H 22,C 13,N 0,C 1) -59.36 0.000022 -0.41 -59.77 118. D(H 21,C 13,N 0,C 3) -119.31 -0.000000 -0.43 -119.74 119. D(H 21,C 13,N 0,C 1) 60.71 -0.000004 -0.38 60.33 ---------------------------------------------------------------------------- Geometry step timings: Preparation and reading OPT file: 0.000 s ( 0.630 %) Internal coordinates : 0.000 s ( 0.586 %) B/P matrices and projection : 0.002 s (37.315 %) Hessian update/contruction : 0.001 s (12.033 %) Making the step : 0.001 s (30.691 %) Converting the step to Cartesian: 0.000 s ( 3.106 %) Storing new data : 0.000 s ( 0.804 %) Checking convergence : 0.000 s ( 0.869 %) Final printing : 0.001 s (13.944 %) Total time : 0.005 s Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Time for energy+gradient : 26.709 s Time for complete geometry iter : 27.431 s ************************************************************* * GEOMETRY OPTIMIZATION CYCLE 18 * ************************************************************* --------------------------------- CARTESIAN COORDINATES (ANGSTROEM) --------------------------------- N 1.538376 0.646789 -0.060207 C 1.684918 -0.741061 -0.140294 N 0.542928 -1.511226 -0.086334 C 0.322591 1.352187 0.073554 C -0.796575 0.471939 0.121887 C -0.678371 -0.900532 0.044639 N -2.155807 0.712008 0.246530 C -2.746409 -0.496142 0.235637 N -1.887070 -1.506407 0.114670 C 0.676114 -2.965835 -0.167968 O 2.793011 -1.252542 -0.254322 O 0.290342 2.578838 0.136906 C -2.826102 2.001364 0.366446 C 2.784808 1.416362 -0.122395 H -3.816861 -0.604002 0.319255 H 1.165985 -3.244146 -1.099823 H -0.319392 -3.396222 -0.133630 H 1.266146 -3.336722 0.669253 H -2.627690 2.609461 -0.514308 H -2.473494 2.524988 1.253101 H -3.894865 1.819014 0.450772 H 3.295625 1.226324 -1.065242 H 3.440853 1.131392 0.698616 H 2.529537 2.466869 -0.045442 ---------------------------- CARTESIAN COORDINATES (A.U.) ---------------------------- NO LB ZA FRAG MASS X Y Z 0 N 7.0000 0 14.007 2.907109 1.222254 -0.113774 1 C 6.0000 0 12.011 3.184034 -1.400402 -0.265118 2 N 7.0000 0 14.007 1.025986 -2.855802 -0.163147 3 C 6.0000 0 12.011 0.609609 2.555264 0.138997 4 C 6.0000 0 12.011 -1.505309 0.891835 0.230333 5 C 6.0000 0 12.011 -1.281935 -1.701758 0.084355 6 N 7.0000 0 14.007 -4.073886 1.345500 0.465873 7 C 6.0000 0 12.011 -5.189960 -0.937572 0.445290 8 N 7.0000 0 14.007 -3.566046 -2.846697 0.216695 9 C 6.0000 0 12.011 1.277670 -5.604615 -0.317414 10 O 8.0000 0 15.999 5.278026 -2.366962 -0.480599 11 O 8.0000 0 15.999 0.548668 4.873298 0.258715 12 C 6.0000 0 12.011 -5.340559 3.782029 0.692482 13 C 6.0000 0 12.011 5.262524 2.676537 -0.231292 14 H 1.0000 0 1.008 -7.212822 -1.141399 0.603304 15 H 1.0000 0 1.008 2.203392 -6.130548 -2.078363 16 H 1.0000 0 1.008 -0.603564 -6.417929 -0.252525 17 H 1.0000 0 1.008 2.392670 -6.305491 1.264705 18 H 1.0000 0 1.008 -4.965614 4.931167 -0.971900 19 H 1.0000 0 1.008 -4.674225 4.771537 2.368017 20 H 1.0000 0 1.008 -7.360228 3.437438 0.851836 21 H 1.0000 0 1.008 6.227828 2.317416 -2.013016 22 H 1.0000 0 1.008 6.502269 2.138021 1.320193 23 H 1.0000 0 1.008 4.780133 4.661707 -0.085874 -------------------------------- INTERNAL COORDINATES (ANGSTROEM) -------------------------------- N 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 1.397861461677 0.00000000 0.00000000 N 2 1 0 1.378479459837 117.74993793 0.00000000 C 1 2 3 1.411952959374 126.27833358 0.06254389 C 4 1 2 1.424677937812 111.77450253 0.00000000 C 3 2 1 1.371740748095 119.51086216 359.87208904 N 5 4 1 1.385886676980 131.79536312 179.89376688 C 7 5 4 1.344824698065 105.92457933 180.04667293 N 8 7 5 1.331815235483 113.50559539 0.00000000 C 3 2 1 1.462973060488 118.54885863 180.02947684 O 2 1 3 1.225758850879 120.95656572 180.01514406 O 4 1 2 1.228709011020 121.75161076 179.97281162 C 7 5 4 1.458119855827 127.69285906 0.02632229 C 1 2 3 1.466186425069 115.44033549 179.99124714 H 8 7 5 1.079117245826 121.65520533 179.98923201 H 10 3 2 1.088936737713 110.04910369 301.18070294 H 10 3 2 1.085101199426 108.00372323 181.35204894 H 10 3 2 1.089328253403 110.17881949 61.51152998 H 13 7 5 1.088520261961 110.09956250 60.59149276 H 13 7 5 1.088426853547 110.08860814 299.96089778 H 13 7 5 1.087481514473 108.05254969 180.26723624 H 14 1 2 1.089040889790 110.11336352 60.32989444 H 14 1 2 1.088880576989 110.05031499 300.22824680 H 14 1 2 1.083812629715 107.78892280 180.26212022 --------------------------- INTERNAL COORDINATES (A.U.) --------------------------- N 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 2.641575335732 0.00000000 0.00000000 N 2 1 0 2.604948660327 117.74993793 0.00000000 C 1 2 3 2.668204407197 126.27833358 0.06254389 C 4 1 2 2.692251131504 111.77450253 0.00000000 C 3 2 1 2.592214340639 119.51086216 359.87208904 N 5 4 1 2.618946272143 131.79536312 179.89376688 C 7 5 4 2.541350377476 105.92457933 180.04667293 N 8 7 5 2.516766056047 113.50559539 0.00000000 C 3 2 1 2.764618425627 118.54885863 180.02947684 O 2 1 3 2.316348534392 120.95656572 180.01514406 O 4 1 2 2.321923529109 121.75161076 179.97281162 C 7 5 4 2.755447197946 127.69285906 0.02632229 C 1 2 3 2.770690804653 115.44033549 179.99124714 H 8 7 5 2.039236061003 121.65520533 179.98923201 H 10 3 2 2.057792211443 110.04910369 301.18070294 H 10 3 2 2.050544094505 108.00372323 181.35204894 H 10 3 2 2.058532068875 110.17881949 61.51152998 H 13 7 5 2.057005186331 110.09956250 60.59149276 H 13 7 5 2.056828670009 110.08860814 299.96089778 H 13 7 5 2.055042238056 108.05254969 180.26723624 H 14 1 2 2.057989030345 110.11336352 60.32989444 H 14 1 2 2.057686083055 110.05031499 300.22824680 H 14 1 2 2.048109050647 107.78892280 180.26212022 Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified ************************************************************ * Program running with 40 parallel MPI-processes * * working on a common directory * ************************************************************ ------------------------------------------------------------------------------ ___ / \ - 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 ... 24 Number of basis functions ... 494 Number of shells ... 194 Maximum angular momentum ... 3 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 ... 796 # of shells in Aux-J ... 260 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 = 194 => 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 ... 18915 Shell pairs after pre-screening ... 15701 Total number of primitive shell pairs ... 58308 Primitive shell pairs kept ... 34019 la=0 lb=0: 3956 shell pairs la=1 lb=0: 4380 shell pairs la=1 lb=1: 1228 shell pairs la=2 lb=0: 2317 shell pairs la=2 lb=1: 1292 shell pairs la=2 lb=2: 363 shell pairs la=3 lb=0: 1105 shell pairs la=3 lb=1: 627 shell pairs la=3 lb=2: 343 shell pairs la=3 lb=3: 90 shell pairs Checking whether 4 symmetric matrices of dimension 494 fit in memory :Max Core in MB = 4096.00 MB in use = 24.80 MB left = 4071.20 MB needed = 3.73 Data fit in memory = YES Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.0 sec) Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 929.488921454389 Eh Diagonalization of the overlap matrix: Smallest eigenvalue ... 3.872e-05 Time for diagonalization ... 0.038 sec Threshold for overlap eigenvalues ... 1.000e-07 Number of eigenvalues below threshold ... 0 Time for construction of square roots ... 0.023 sec Total time needed ... 0.064 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 ... 116093 Total number of batches ... 1827 Average number of points per batch ... 63 Average number of grid points per atom ... 4837 -------------------- COSX GRID GENERATION -------------------- GRIDX 1 ------- General Integration Accuracy IntAcc ... 3.816 Radial Grid Type RadialGrid ... OptM3 with GC (2021) Angular Grid (max. ang.) AngularGrid ... 1 (Lebedev-50) 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 ... on Rotationally invariant grid construction ... off Angular grids for H and He will be reduced by one unit Total number of grid points ... 14814 Total number of batches ... 130 Average number of points per batch ... 113 Average number of grid points per atom ... 617 UseSFitting ... on GRIDX 2 ------- General Integration Accuracy IntAcc ... 4.020 Radial Grid Type RadialGrid ... OptM3 with GC (2021) Angular Grid (max. ang.) AngularGrid ... 2 (Lebedev-110) 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 ... on Rotationally invariant grid construction ... off Angular grids for H and He will be reduced by one unit Total number of grid points ... 32433 Total number of batches ... 267 Average number of points per batch ... 121 Average number of grid points per atom ... 1351 UseSFitting ... on GRIDX 3 ------- General Integration Accuracy IntAcc ... 4.338 Radial Grid Type RadialGrid ... OptM3 with GC (2021) Angular Grid (max. ang.) AngularGrid ... 3 (Lebedev-194) 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 ... on Rotationally invariant grid construction ... off Angular grids for H and He will be reduced by one unit Total number of grid points ... 71224 Total number of batches ... 569 Average number of points per batch ... 125 Average number of grid points per atom ... 2968 UseSFitting ... on Grids setup in 1.2 sec Initializing property integral containers ... done ( 0.0 sec) SHARK setup successfully completed in 1.6 seconds Maximum memory used throughout the entire STARTUP-calculation: 44.9 MB Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified ************************************************************ * Program running with 40 parallel MPI-processes * * working on a common directory * ************************************************************ Occupation numbers will be reassigned to an Aufbau configuration **** ENERGY FILE WAS UPDATED (caffeine_opt_cpcm_wat.en.tmp) **** Finished Guess after 0.9 sec Maximum memory used throughout the entire GUESS-calculation: 33.9 MB Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified ************************************************************ * Program running with 40 parallel MPI-processes * * working on a common directory * ************************************************************ -------------------- CPCM SOLVATION MODEL -------------------- CPCM parameters: Epsilon ... 80.1510 Refrac ... 1.3328 Rsolv ... 1.3000 Surface type ... GAUSSIAN VDW Discretization scheme ... Constant charge density Threshold for H atoms ... 5.0000 (charges/Ang^2) Threshold for non-H atoms ... 5.0000 (charges/Ang^2) Epsilon function type ... CPCM Solvent: ... WATER Radii: Scheme ... Element-dependent radii Radius for N used is 3.5149 Bohr (= 1.8600 Ang.) Radius for C used is 3.8550 Bohr (= 2.0400 Ang.) Radius for O used is 3.4469 Bohr (= 1.8240 Ang.) Radius for H used is 2.4944 Bohr (= 1.3200 Ang.) Calculating surface ... done! ( 0.0s) Cavity surface points ... 2089 Cavity Volume ... 1477.4923 Cavity Surface-area ... 792.4728 Calculating surface distance matrix ... done! ( 0.0s) Performing Cholesky decomposition & store ... done! ( 0.1s) Overall time for CPCM initialization ... 0.1s ----------------------------------------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 -680.2815357179841840 0.00e+00 1.25e-04 9.42e-04 1.06e-04 1.7 *** Restarting incremental Fock matrix formation *** 2 -680.2815529248365465 -1.72e-05 5.21e-05 4.04e-04 1.41e-04 1.8 3 -680.2815545194622473 -1.59e-06 1.05e-05 6.44e-05 2.05e-05 1.2 4 -680.2815545043830525 1.51e-08 5.55e-06 4.79e-05 4.85e-05 1.4 5 -680.2815545476329362 -4.32e-08 2.77e-06 2.67e-05 4.06e-06 1.0 6 -680.2815545368426910 1.08e-08 1.87e-06 2.04e-05 6.44e-06 1.3 7 -680.2815545512877407 -1.44e-08 2.70e-06 3.18e-05 1.08e-06 0.9 *** Gradient check signals convergence *** ***************************************************** * SUCCESS * * SCF CONVERGED AFTER 7 CYCLES * ***************************************************** Recomputing exchange energy using gridx3 ... done ( 1.851 sec) Old exchange energy : -17.612993776 Eh New exchange energy : -17.612995404 Eh Exchange energy change after final integration : -0.000001628 Eh Total energy after final integration : -680.281556176 Eh **** ENERGY FILE WAS UPDATED (caffeine_opt_cpcm_wat.en.tmp) **** ---------------- TOTAL SCF ENERGY ---------------- Total Energy : -680.28155617562186 Eh -18511.40225 eV Components: Nuclear Repulsion : 929.48892145438924 Eh 25292.67941 eV Electronic Energy : -1609.74738279600820 Eh -43803.45321 eV One Electron Energy: -2769.70745108686560 Eh -75367.57136 eV Two Electron Energy: 1159.96006829085741 Eh 31564.11815 eV CPCM Dielectric : -0.02309320556088 Eh -0.62840 eV Virial components: Potential Energy : -1357.60844562482998 Eh -36942.40392 eV Kinetic Energy : 677.32688944920812 Eh 18431.00168 eV Virial Ratio : 2.00436224631332 DFT components: N(Alpha) : 51.000058747193 electrons N(Beta) : 51.000058747193 electrons N(Total) : 102.000117494386 electrons E(X) : -70.077176713610 Eh E(C) : -4.158202182615 Eh E(XC) : -74.235378896225 Eh CPCM Solvation Model Properties: Surface-charge : -0.02529165990497 Corrected charge : -0.00000000000000 Outlying charge corr. : 0.00004137411421 Eh 0.00113 eV Free-energy (cav+disp) : This term is not implemented in the current solvation scheme --------------- SCF CONVERGENCE --------------- Last Energy change ... 1.4445e-08 Tolerance : 1.0000e-08 Last MAX-Density change ... 3.1812e-05 Tolerance : 1.0000e-07 Last RMS-Density change ... 2.7023e-06 Tolerance : 5.0000e-09 Last DIIS Error ... 2.3351e-03 Tolerance : 5.0000e-07 Last Orbital Gradient ... 1.0755e-06 Tolerance : 1.0000e-05 Last Orbital Rotation ... 2.8103e-06 Tolerance : 1.0000e-05 Total SCF time: 0 days 0 hours 0 min 13 sec Finished LeanSCF after 14.0 sec Maximum memory used throughout the entire LEANSCF-calculation: 54.2 MB ------------------------- -------------------- FINAL SINGLE POINT ENERGY -680.281556175622 ------------------------- -------------------- Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified ************************************************************ * Program running with 40 parallel MPI-processes * * working on a common directory * ************************************************************ ------------------------------------------------------------------------------ ORCA SCF GRADIENT CALCULATION ------------------------------------------------------------------------------ Nuc. rep. gradient (SHARK) ... done ( 0.0 sec) HCore & Overlap gradient (SHARK) ... done ( 0.1 sec) Split-RIJ-J gradient (SHARK) ... done ( 0.4 sec) done ( 5.9 sec) XC gradient ... done ( 0.8 sec) CPCM gradient ... done ( 0.8 sec) ------------------ CARTESIAN GRADIENT ------------------ 1 N : -0.000068100 0.000001927 0.000063043 2 C : -0.000098953 0.000033363 -0.000062591 3 N : -0.000040212 -0.000010258 0.000032759 4 C : 0.000101608 -0.000090359 -0.000111328 5 C : -0.000052220 -0.000015203 0.000010593 6 C : 0.000043663 -0.000005396 0.000018265 7 N : -0.000033668 0.000073427 0.000020699 8 C : 0.000000162 -0.000154288 -0.000021540 9 N : 0.000001059 0.000037759 0.000003615 10 C : 0.000042790 0.000026235 0.000032228 11 O : 0.000121239 -0.000058999 0.000019993 12 O : 0.000011115 0.000069467 0.000023663 13 C : 0.000052760 -0.000022783 -0.000007636 14 C : -0.000012801 0.000006787 0.000021175 15 H : -0.000009245 0.000051505 0.000002255 16 H : 0.000014993 0.000014507 0.000019205 17 H : -0.000022705 0.000008537 -0.000002884 18 H : -0.000014337 -0.000026120 0.000002188 19 H : -0.000001914 0.000003139 -0.000004545 20 H : -0.000016406 0.000009082 -0.000006722 21 H : -0.000008738 -0.000009181 -0.000010298 22 H : 0.000008053 0.000038949 0.000000737 23 H : -0.000017318 -0.000011655 -0.000017894 24 H : -0.000000827 0.000029558 -0.000024981 Difference to translation invariance: : 0.0000000000 0.0000000000 -0.0000000000 Difference to rotation invariance: : -0.0004909867 -0.0002995854 0.0003031339 Norm of the Cartesian gradient ... 0.0003692627 RMS gradient ... 0.0000435180 MAX gradient ... 0.0001542882 ------- TIMINGS ------- Total SCF gradient time .... 7.940 sec Densities .... 0.004 sec ( 0.1%) One electron gradient .... 0.094 sec ( 1.2%) RI-J Coulomb gradient .... 0.433 sec ( 5.4%) COSX gradient .... 5.876 sec ( 74.0%) XC gradient .... 0.754 sec ( 9.5%) CPCM gradient .... 0.772 sec ( 9.7%) A-Matrix (El+Nuc) .... 0.006 sec ( 0.1%) Potential .... 0.766 sec ( 9.6%) Maximum memory used throughout the entire SCFGRAD-calculation: 64.4 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 .... 24 Number of internal coordinates .... 119 Current Energy .... -680.281556176 Eh Current gradient norm .... 0.000369263 Eh/bohr Maximum allowed component of the step .... 0.300 Current trust radius .... 0.467 Updating the Hessian (BFGS) .... done Forming the augmented Hessian .... done Diagonalizing the augmented Hessian .... done Last element of RFO vector .... 0.999911943 Lowest eigenvalues of augmented Hessian: -0.000000593 0.000857977 0.002009995 0.006562284 0.009732366 Length of the computed step .... 0.013271647 The final length of the internal step .... 0.013271647 Converting the step to Cartesian space: Initial RMS(Int)= 0.0012166099 Transforming coordinates: Iter 0: RMS(Cart)= 0.0023382833 RMS(Int)= 0.0012166132 done Storing new coordinates .... done The predicted energy change is .... -0.000000297 Previously predicted energy change .... -0.000000992 Actually observed energy change .... -0.000005155 Ratio of predicted to observed change .... 5.195358470 New trust radius .... 0.311111111 .--------------------. ----------------------|Geometry convergence|------------------------- Item value Tolerance Converged --------------------------------------------------------------------- Energy change -0.0000051550 0.0000050000 NO RMS gradient 0.0000256836 0.0001000000 YES MAX gradient 0.0001323718 0.0003000000 YES RMS step 0.0012166099 0.0020000000 YES MAX step 0.0043487765 0.0040000000 NO ------------------------------------------------------------------------- ........................................................ Max(Bonds) 0.0001 Max(Angles) 0.03 Max(Dihed) 0.25 Max(Improp) 0.00 --------------------------------------------------------------------- The optimization has not yet converged - more geometry cycles are needed --------------------------------------------------------------------------- Redundant Internal Coordinates (Angstroem and degrees) Definition Value dE/dq Step New-Value ---------------------------------------------------------------------------- 1. B(C 1,N 0) 1.3979 0.000030 -0.0000 1.3978 2. B(N 2,C 1) 1.3785 0.000019 -0.0000 1.3785 3. B(C 3,N 0) 1.4120 -0.000091 0.0001 1.4121 4. B(C 4,C 3) 1.4247 0.000028 -0.0000 1.4246 5. B(C 5,C 4) 1.3797 -0.000009 0.0000 1.3797 6. B(C 5,N 2) 1.3717 -0.000017 0.0000 1.3718 7. B(N 6,C 4) 1.3859 -0.000002 0.0001 1.3860 8. B(C 7,N 6) 1.3448 0.000054 -0.0001 1.3447 9. B(N 8,C 7) 1.3318 -0.000021 0.0000 1.3319 10. B(N 8,C 5) 1.3539 0.000010 0.0000 1.3539 11. B(C 9,N 2) 1.4630 -0.000023 -0.0000 1.4630 12. B(O 10,C 1) 1.2258 0.000132 -0.0001 1.2257 13. B(O 11,C 3) 1.2287 0.000070 -0.0000 1.2287 14. B(C 12,N 6) 1.4581 -0.000027 -0.0000 1.4581 15. B(C 13,N 0) 1.4662 0.000014 -0.0000 1.4662 16. B(H 14,C 7) 1.0791 0.000004 0.0000 1.0791 17. B(H 15,C 9) 1.0889 -0.000007 0.0000 1.0890 18. B(H 16,C 9) 1.0851 0.000020 -0.0000 1.0851 19. B(H 17,C 9) 1.0893 -0.000005 -0.0000 1.0893 20. B(H 18,C 12) 1.0885 0.000000 0.0000 1.0885 21. B(H 19,C 12) 1.0884 0.000001 -0.0000 1.0884 22. B(H 20,C 12) 1.0875 0.000008 -0.0000 1.0875 23. B(H 21,C 13) 1.0890 -0.000004 0.0000 1.0891 24. B(H 22,C 13) 1.0889 -0.000019 -0.0000 1.0889 25. B(H 23,C 13) 1.0838 0.000025 -0.0000 1.0838 26. A(C 3,N 0,C 13) 118.28 -0.000085 0.01 118.29 27. A(C 1,N 0,C 13) 115.44 0.000069 -0.02 115.43 28. A(C 1,N 0,C 3) 126.28 0.000016 0.00 126.28 29. A(N 0,C 1,N 2) 117.75 -0.000027 0.00 117.75 30. A(N 0,C 1,O 10) 120.96 0.000019 -0.00 120.95 31. A(N 2,C 1,O 10) 121.29 0.000008 0.00 121.29 32. A(C 1,N 2,C 9) 118.55 0.000008 -0.00 118.54 33. A(C 1,N 2,C 5) 119.51 0.000008 0.00 119.51 34. A(C 5,N 2,C 9) 121.94 -0.000016 0.01 121.95 35. A(N 0,C 3,C 4) 111.77 0.000020 -0.01 111.77 36. A(N 0,C 3,O 11) 121.75 -0.000025 0.01 121.76 37. A(C 4,C 3,O 11) 126.47 0.000005 0.00 126.48 38. A(C 3,C 4,N 6) 131.80 0.000011 -0.00 131.79 39. A(C 3,C 4,C 5) 123.05 -0.000023 0.01 123.06 40. A(C 5,C 4,N 6) 105.15 0.000013 -0.00 105.15 41. A(N 2,C 5,C 4) 121.63 0.000006 -0.00 121.63 42. A(C 4,C 5,N 8) 111.46 -0.000005 0.00 111.46 43. A(N 2,C 5,N 8) 126.91 -0.000002 0.00 126.91 44. A(C 7,N 6,C 12) 126.38 0.000022 -0.01 126.38 45. A(C 4,N 6,C 12) 127.69 -0.000010 0.00 127.70 46. A(C 4,N 6,C 7) 105.92 -0.000012 0.00 105.92 47. A(N 8,C 7,H 14) 124.84 0.000061 -0.03 124.81 48. A(N 6,C 7,H 14) 121.66 -0.000051 0.02 121.68 49. A(N 6,C 7,N 8) 113.51 -0.000010 0.01 113.51 50. A(C 5,N 8,C 7) 103.96 0.000013 -0.00 103.96 51. A(H 15,C 9,H 17) 109.09 -0.000006 -0.01 109.08 52. A(N 2,C 9,H 17) 110.18 0.000058 -0.01 110.17 53. A(H 15,C 9,H 16) 109.78 0.000015 -0.00 109.78 54. A(N 2,C 9,H 16) 108.00 -0.000033 0.01 108.01 55. A(H 16,C 9,H 17) 109.73 -0.000009 -0.01 109.72 56. A(N 2,C 9,H 15) 110.05 -0.000025 0.02 110.07 57. A(H 19,C 12,H 20) 109.63 -0.000005 -0.00 109.63 58. A(H 18,C 12,H 20) 109.61 -0.000001 -0.00 109.60 59. A(N 6,C 12,H 20) 108.05 -0.000015 0.01 108.06 60. A(H 18,C 12,H 19) 109.35 -0.000009 -0.01 109.34 61. A(N 6,C 12,H 19) 110.09 0.000021 -0.00 110.09 62. A(N 6,C 12,H 18) 110.10 0.000009 0.01 110.11 63. A(H 21,C 13,H 23) 109.94 -0.000035 -0.01 109.94 64. A(N 0,C 13,H 23) 107.79 0.000009 -0.00 107.79 65. A(H 21,C 13,H 22) 108.94 -0.000004 -0.00 108.93 66. A(N 0,C 13,H 22) 110.05 -0.000027 0.01 110.06 67. A(H 22,C 13,H 23) 110.00 0.000015 -0.00 110.00 68. A(N 0,C 13,H 21) 110.11 0.000043 0.00 110.12 69. D(N 2,C 1,N 0,C 13) 179.99 -0.000009 0.00 179.99 70. D(O 10,C 1,N 0,C 3) -179.92 0.000008 -0.01 -179.94 71. D(O 10,C 1,N 0,C 13) 0.01 0.000009 -0.02 -0.01 72. D(N 2,C 1,N 0,C 3) 0.06 -0.000011 0.01 0.07 73. D(C 5,N 2,C 1,O 10) 179.86 -0.000016 0.04 179.89 74. D(C 5,N 2,C 1,N 0) -0.13 0.000003 0.01 -0.12 75. D(C 9,N 2,C 1,N 0) -179.97 -0.000001 0.01 -179.96 76. D(C 9,N 2,C 1,O 10) 0.01 -0.000020 0.04 0.05 77. D(O 11,C 3,N 0,C 13) 0.05 -0.000013 0.02 0.06 78. D(O 11,C 3,N 0,C 1) 179.97 -0.000011 0.01 179.98 79. D(C 4,C 3,N 0,C 1) 0.01 0.000015 -0.03 -0.02 80. D(C 4,C 3,N 0,C 13) -179.91 0.000014 -0.02 -179.94 81. D(N 6,C 4,C 3,N 0) 179.89 -0.000015 0.02 179.91 82. D(C 5,C 4,C 3,O 11) -179.98 0.000015 -0.01 -179.99 83. D(C 5,C 4,C 3,N 0) -0.02 -0.000013 0.03 0.01 84. D(N 6,C 4,C 3,O 11) -0.06 0.000013 -0.02 -0.09 85. D(N 8,C 5,C 4,N 6) 0.02 0.000009 0.00 0.03 86. D(N 8,C 5,C 4,C 3) 179.96 0.000007 -0.01 179.95 87. D(N 2,C 5,C 4,C 3) -0.04 0.000007 -0.01 -0.06 88. D(N 8,C 5,N 2,C 9) -0.05 0.000003 -0.01 -0.06 89. D(N 2,C 5,C 4,N 6) -179.98 0.000009 -0.00 -179.98 90. D(N 8,C 5,N 2,C 1) -179.88 -0.000001 -0.01 -179.89 91. D(C 4,C 5,N 2,C 9) 179.96 0.000003 -0.01 179.95 92. D(C 4,C 5,N 2,C 1) 0.12 -0.000001 -0.01 0.11 93. D(C 12,N 6,C 4,C 5) 179.95 -0.000007 0.01 179.97 94. D(C 12,N 6,C 4,C 3) 0.03 -0.000005 0.03 0.05 95. D(C 7,N 6,C 4,C 5) -0.02 -0.000010 0.00 -0.02 96. D(C 7,N 6,C 4,C 3) -179.95 -0.000008 0.02 -179.94 97. D(H 14,C 7,N 6,C 4) 179.99 0.000003 0.00 179.99 98. D(N 8,C 7,N 6,C 12) -179.96 0.000006 -0.01 -179.98 99. D(N 8,C 7,N 6,C 4) 0.02 0.000009 -0.00 0.01 100. D(H 14,C 7,N 6,C 12) 0.01 -0.000000 -0.01 0.00 101. D(C 5,N 8,C 7,H 14) -179.97 0.000003 -0.00 -179.98 102. D(C 5,N 8,C 7,N 6) -0.00 -0.000003 0.00 0.00 103. D(C 7,N 8,C 5,C 4) -0.01 -0.000004 -0.00 -0.02 104. D(C 7,N 8,C 5,N 2) 179.99 -0.000003 -0.00 179.99 105. D(H 17,C 9,N 2,C 1) 61.51 0.000022 -0.24 61.27 106. D(H 16,C 9,N 2,C 5) 1.51 0.000021 -0.25 1.27 107. D(H 16,C 9,N 2,C 1) -178.65 0.000025 -0.25 -178.90 108. D(H 15,C 9,N 2,C 5) 121.34 0.000004 -0.24 121.11 109. D(H 15,C 9,N 2,C 1) -58.82 0.000008 -0.24 -59.06 110. D(H 20,C 12,N 6,C 4) -179.73 -0.000008 0.17 -179.56 111. D(H 19,C 12,N 6,C 7) 119.94 -0.000007 0.18 120.12 112. D(H 19,C 12,N 6,C 4) -60.04 -0.000010 0.17 -59.87 113. D(H 18,C 12,N 6,C 7) -119.43 0.000001 0.18 -119.25 114. D(H 18,C 12,N 6,C 4) 60.59 -0.000003 0.17 60.76 115. D(H 23,C 13,N 0,C 1) -179.74 -0.000002 0.16 -179.58 116. D(H 22,C 13,N 0,C 3) 120.16 0.000008 0.15 120.31 117. D(H 22,C 13,N 0,C 1) -59.77 0.000006 0.16 -59.62 118. D(H 21,C 13,N 0,C 3) -119.74 0.000012 0.16 -119.58 119. D(H 21,C 13,N 0,C 1) 60.33 0.000011 0.16 60.49 ---------------------------------------------------------------------------- Geometry step timings: Preparation and reading OPT file: 0.000 s ( 0.583 %) Internal coordinates : 0.000 s ( 0.626 %) B/P matrices and projection : 0.002 s (36.847 %) Hessian update/contruction : 0.001 s (12.181 %) Making the step : 0.001 s (32.117 %) Converting the step to Cartesian: 0.000 s ( 3.261 %) Storing new data : 0.000 s ( 0.799 %) Checking convergence : 0.000 s ( 0.864 %) Final printing : 0.001 s (12.700 %) Total time : 0.005 s Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Time for energy+gradient : 26.449 s Time for complete geometry iter : 27.186 s ************************************************************* * GEOMETRY OPTIMIZATION CYCLE 19 * ************************************************************* --------------------------------- CARTESIAN COORDINATES (ANGSTROEM) --------------------------------- N 1.538392 0.646826 -0.059758 C 1.684894 -0.740968 -0.140038 N 0.542902 -1.511132 -0.086253 C 0.322540 1.352329 0.074241 C -0.796567 0.472031 0.121868 C -0.678445 -0.900454 0.044481 N -2.155910 0.712112 0.246169 C -2.746482 -0.495947 0.234998 N -1.887200 -1.506315 0.114092 C 0.676243 -2.965725 -0.167782 O 2.792905 -1.252387 -0.254499 O 0.290218 2.578933 0.137649 C -2.826356 2.001398 0.365799 C 2.785015 1.416033 -0.121830 H -3.816923 -0.604215 0.318244 H 1.162550 -3.244600 -1.101378 H -0.318872 -3.396598 -0.129156 H 1.269719 -3.335896 0.667315 H -2.630265 2.608427 -0.516244 H -2.471800 2.526392 1.250848 H -3.894868 1.818923 0.452920 H 3.294436 1.228210 -1.065928 H 3.442226 1.128902 0.697492 H 2.530248 2.466420 -0.041954 ---------------------------- CARTESIAN COORDINATES (A.U.) ---------------------------- NO LB ZA FRAG MASS X Y Z 0 N 7.0000 0 14.007 2.907139 1.222324 -0.112925 1 C 6.0000 0 12.011 3.183988 -1.400227 -0.264633 2 N 7.0000 0 14.007 1.025936 -2.855625 -0.162995 3 C 6.0000 0 12.011 0.609512 2.555532 0.140296 4 C 6.0000 0 12.011 -1.505293 0.892010 0.230297 5 C 6.0000 0 12.011 -1.282075 -1.701612 0.084058 6 N 7.0000 0 14.007 -4.074080 1.345696 0.465193 7 C 6.0000 0 12.011 -5.190099 -0.937203 0.444081 8 N 7.0000 0 14.007 -3.566291 -2.846522 0.215603 9 C 6.0000 0 12.011 1.277914 -5.604409 -0.317061 10 O 8.0000 0 15.999 5.277826 -2.366669 -0.480933 11 O 8.0000 0 15.999 0.548432 4.873477 0.260120 12 C 6.0000 0 12.011 -5.341038 3.782094 0.691261 13 C 6.0000 0 12.011 5.262915 2.675916 -0.230225 14 H 1.0000 0 1.008 -7.212939 -1.141800 0.601395 15 H 1.0000 0 1.008 2.196900 -6.131405 -2.081303 16 H 1.0000 0 1.008 -0.602580 -6.418640 -0.244070 17 H 1.0000 0 1.008 2.399421 -6.303929 1.261043 18 H 1.0000 0 1.008 -4.970481 4.929213 -0.975560 19 H 1.0000 0 1.008 -4.671025 4.774189 2.363761 20 H 1.0000 0 1.008 -7.360233 3.437266 0.855895 21 H 1.0000 0 1.008 6.225581 2.320980 -2.014311 22 H 1.0000 0 1.008 6.504864 2.133316 1.318068 23 H 1.0000 0 1.008 4.781477 4.660858 -0.079283 -------------------------------- INTERNAL COORDINATES (ANGSTROEM) -------------------------------- N 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 1.397812907753 0.00000000 0.00000000 N 2 1 0 1.378473561261 117.75126127 0.00000000 C 1 2 3 1.412085807354 126.27987182 0.07197391 C 4 1 2 1.424637552212 111.76664960 0.00000000 C 3 2 1 1.371753095141 119.51192353 359.88480276 N 5 4 1 1.385967003796 131.79062973 179.90919230 C 7 5 4 1.344732136980 105.92482918 180.06301563 N 8 7 5 1.331851238607 113.51095230 0.00000000 C 3 2 1 1.462966100409 118.54360863 180.04398262 O 2 1 3 1.225699664408 120.95494510 179.99199808 O 4 1 2 1.228667000610 121.75761383 179.97896926 C 7 5 4 1.458103691549 127.69796257 0.05438948 C 1 2 3 1.466151961254 115.42548647 179.99265889 H 8 7 5 1.079118045640 121.67731973 179.99197786 H 10 3 2 1.088975329508 110.06601966 300.94362758 H 10 3 2 1.085078721877 108.01376160 181.10273151 H 10 3 2 1.089323683132 110.16994827 61.27212308 H 13 7 5 1.088547933201 110.10712095 60.75733859 H 13 7 5 1.088411649093 110.08623508 300.13054630 H 13 7 5 1.087476336561 108.05870227 180.43595229 H 14 1 2 1.089085999297 110.11677357 60.49221607 H 14 1 2 1.088879554647 110.05925399 300.38506761 H 14 1 2 1.083788432389 107.78713960 180.41819621 --------------------------- INTERNAL COORDINATES (A.U.) --------------------------- N 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 2.641483582114 0.00000000 0.00000000 N 2 1 0 2.604937513635 117.75126127 0.00000000 C 1 2 3 2.668455453495 126.27987182 0.07197391 C 4 1 2 2.692174813780 111.76664960 0.00000000 C 3 2 1 2.592237673175 119.51192353 359.88480276 N 5 4 1 2.619098067826 131.79062973 179.90919230 C 7 5 4 2.541175462375 105.92482918 180.06301563 N 8 7 5 2.516834092092 113.51095230 0.00000000 C 3 2 1 2.764605272984 118.54360863 180.04398262 O 2 1 3 2.316236688170 120.95494510 179.99199808 O 4 1 2 2.321844140940 121.75761383 179.97896926 C 7 5 4 2.755416651888 127.69796257 0.05438948 C 1 2 3 2.770625677482 115.42548647 179.99265889 H 8 7 5 2.039237572432 121.67731973 179.99197786 H 10 3 2 2.057865139367 110.06601966 300.94362758 H 10 3 2 2.050501618093 108.01376160 181.10273151 H 10 3 2 2.058523432314 110.16994827 61.27212308 H 13 7 5 2.057057477396 110.10712095 60.75733859 H 13 7 5 2.056799937755 110.08623508 300.13054630 H 13 7 5 2.055032453220 108.05870227 180.43595229 H 14 1 2 2.058074274959 110.11677357 60.49221607 H 14 1 2 2.057684151108 110.05925399 300.38506761 H 14 1 2 2.048063324326 107.78713960 180.41819621 Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified ************************************************************ * Program running with 40 parallel MPI-processes * * working on a common directory * ************************************************************ ------------------------------------------------------------------------------ ___ / \ - 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 ... 24 Number of basis functions ... 494 Number of shells ... 194 Maximum angular momentum ... 3 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 ... 796 # of shells in Aux-J ... 260 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 = 194 => 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 ... 18915 Shell pairs after pre-screening ... 15701 Total number of primitive shell pairs ... 58308 Primitive shell pairs kept ... 34019 la=0 lb=0: 3956 shell pairs la=1 lb=0: 4380 shell pairs la=1 lb=1: 1228 shell pairs la=2 lb=0: 2317 shell pairs la=2 lb=1: 1292 shell pairs la=2 lb=2: 363 shell pairs la=3 lb=0: 1105 shell pairs la=3 lb=1: 627 shell pairs la=3 lb=2: 343 shell pairs la=3 lb=3: 90 shell pairs Checking whether 4 symmetric matrices of dimension 494 fit in memory :Max Core in MB = 4096.00 MB in use = 24.80 MB left = 4071.20 MB needed = 3.73 Data fit in memory = YES Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.0 sec) Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 929.486964860285 Eh Diagonalization of the overlap matrix: Smallest eigenvalue ... 3.873e-05 Time for diagonalization ... 0.038 sec Threshold for overlap eigenvalues ... 1.000e-07 Number of eigenvalues below threshold ... 0 Time for construction of square roots ... 0.022 sec Total time needed ... 0.064 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 ... 116093 Total number of batches ... 1827 Average number of points per batch ... 63 Average number of grid points per atom ... 4837 -------------------- COSX GRID GENERATION -------------------- GRIDX 1 ------- General Integration Accuracy IntAcc ... 3.816 Radial Grid Type RadialGrid ... OptM3 with GC (2021) Angular Grid (max. ang.) AngularGrid ... 1 (Lebedev-50) 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 ... on Rotationally invariant grid construction ... off Angular grids for H and He will be reduced by one unit Total number of grid points ... 14812 Total number of batches ... 130 Average number of points per batch ... 113 Average number of grid points per atom ... 617 UseSFitting ... on GRIDX 2 ------- General Integration Accuracy IntAcc ... 4.020 Radial Grid Type RadialGrid ... OptM3 with GC (2021) Angular Grid (max. ang.) AngularGrid ... 2 (Lebedev-110) 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 ... on Rotationally invariant grid construction ... off Angular grids for H and He will be reduced by one unit Total number of grid points ... 32431 Total number of batches ... 267 Average number of points per batch ... 121 Average number of grid points per atom ... 1351 UseSFitting ... on GRIDX 3 ------- General Integration Accuracy IntAcc ... 4.338 Radial Grid Type RadialGrid ... OptM3 with GC (2021) Angular Grid (max. ang.) AngularGrid ... 3 (Lebedev-194) 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 ... on Rotationally invariant grid construction ... off Angular grids for H and He will be reduced by one unit Total number of grid points ... 71223 Total number of batches ... 569 Average number of points per batch ... 125 Average number of grid points per atom ... 2968 UseSFitting ... on Grids setup in 1.5 sec Initializing property integral containers ... done ( 0.0 sec) SHARK setup successfully completed in 1.9 seconds Maximum memory used throughout the entire STARTUP-calculation: 44.9 MB Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified ************************************************************ * Program running with 40 parallel MPI-processes * * working on a common directory * ************************************************************ Occupation numbers will be reassigned to an Aufbau configuration **** ENERGY FILE WAS UPDATED (caffeine_opt_cpcm_wat.en.tmp) **** Finished Guess after 0.9 sec Maximum memory used throughout the entire GUESS-calculation: 33.9 MB Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified ************************************************************ * Program running with 40 parallel MPI-processes * * working on a common directory * ************************************************************ -------------------- CPCM SOLVATION MODEL -------------------- CPCM parameters: Epsilon ... 80.1510 Refrac ... 1.3328 Rsolv ... 1.3000 Surface type ... GAUSSIAN VDW Discretization scheme ... Constant charge density Threshold for H atoms ... 5.0000 (charges/Ang^2) Threshold for non-H atoms ... 5.0000 (charges/Ang^2) Epsilon function type ... CPCM Solvent: ... WATER Radii: Scheme ... Element-dependent radii Radius for N used is 3.5149 Bohr (= 1.8600 Ang.) Radius for C used is 3.8550 Bohr (= 2.0400 Ang.) Radius for O used is 3.4469 Bohr (= 1.8240 Ang.) Radius for H used is 2.4944 Bohr (= 1.3200 Ang.) Calculating surface ... done! ( 0.0s) Cavity surface points ... 2089 Cavity Volume ... 1477.4844 Cavity Surface-area ... 792.4694 Calculating surface distance matrix ... done! ( 0.0s) Performing Cholesky decomposition & store ... done! ( 0.1s) Overall time for CPCM initialization ... 0.1s ----------------------------------------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 -680.2815478557995448 0.00e+00 6.63e-05 5.06e-04 7.52e-05 2.1 *** Restarting incremental Fock matrix formation *** 2 -680.2815542281764465 -6.37e-06 2.79e-05 1.97e-04 1.01e-04 1.6 3 -680.2815548194255371 -5.91e-07 9.38e-06 6.55e-05 1.54e-05 1.2 4 -680.2815548022213079 1.72e-08 5.46e-06 4.05e-05 3.66e-05 1.1 5 -680.2815548438074984 -4.16e-08 1.62e-06 1.03e-05 3.49e-06 1.3 6 -680.2815548435296478 2.78e-10 1.33e-06 1.33e-05 5.40e-06 1.0 **** Energy Check signals convergence **** ***************************************************** * SUCCESS * * SCF CONVERGED AFTER 6 CYCLES * ***************************************************** Recomputing exchange energy using gridx3 ... done ( 1.876 sec) Old exchange energy : -17.613001012 Eh New exchange energy : -17.613004064 Eh Exchange energy change after final integration : -0.000003051 Eh Total energy after final integration : -680.281557891 Eh **** ENERGY FILE WAS UPDATED (caffeine_opt_cpcm_wat.en.tmp) **** ---------------- TOTAL SCF ENERGY ---------------- Total Energy : -680.28155789053801 Eh -18511.40229 eV Components: Nuclear Repulsion : 929.48696486028507 Eh 25292.62617 eV Electronic Energy : -1609.74542850617809 Eh -43803.40003 eV One Electron Energy: -2769.70359210543711 Eh -75367.46635 eV Two Electron Energy: 1159.95816359925902 Eh 31564.06632 eV CPCM Dielectric : -0.02309119328459 Eh -0.62834 eV Virial components: Potential Energy : -1357.60857185313262 Eh -36942.40736 eV Kinetic Energy : 677.32701396259472 Eh 18431.00506 eV Virial Ratio : 2.00436206421276 DFT components: N(Alpha) : 51.000058950448 electrons N(Beta) : 51.000058950448 electrons N(Total) : 102.000117900895 electrons E(X) : -70.077193984968 Eh E(C) : -4.158201919241 Eh E(XC) : -74.235395904209 Eh CPCM Solvation Model Properties: Surface-charge : -0.02529246611272 Corrected charge : 0.00000000000000 Outlying charge corr. : 0.00004137668499 Eh 0.00113 eV Free-energy (cav+disp) : This term is not implemented in the current solvation scheme --------------- SCF CONVERGENCE --------------- Last Energy change ... -2.7785e-10 Tolerance : 1.0000e-08 Last MAX-Density change ... 1.3285e-05 Tolerance : 1.0000e-07 Last RMS-Density change ... 1.3277e-06 Tolerance : 5.0000e-09 Last DIIS Error ... 1.3488e-03 Tolerance : 5.0000e-07 Last Orbital Gradient ... 5.3986e-06 Tolerance : 1.0000e-05 Last Orbital Rotation ... 4.8689e-06 Tolerance : 1.0000e-05 Total SCF time: 0 days 0 hours 0 min 12 sec Finished LeanSCF after 12.8 sec Maximum memory used throughout the entire LEANSCF-calculation: 54.3 MB ------------------------- -------------------- FINAL SINGLE POINT ENERGY -680.281557890538 ------------------------- -------------------- Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified ************************************************************ * Program running with 40 parallel MPI-processes * * working on a common directory * ************************************************************ ------------------------------------------------------------------------------ ORCA SCF GRADIENT CALCULATION ------------------------------------------------------------------------------ Nuc. rep. gradient (SHARK) ... done ( 0.0 sec) HCore & Overlap gradient (SHARK) ... done ( 0.1 sec) Split-RIJ-J gradient (SHARK) ... done ( 0.4 sec) done ( 5.8 sec) XC gradient ... done ( 0.8 sec) CPCM gradient ... done ( 0.8 sec) ------------------ CARTESIAN GRADIENT ------------------ 1 N : -0.000046910 -0.000027551 -0.000006921 2 C : -0.000018232 0.000014200 0.000000587 3 N : -0.000017781 0.000016287 -0.000000240 4 C : 0.000041034 -0.000019925 -0.000010910 5 C : 0.000026104 -0.000005644 -0.000017335 6 C : 0.000022162 0.000000025 0.000025775 7 N : -0.000066916 0.000045332 0.000001884 8 C : 0.000028525 -0.000027894 -0.000006278 9 N : -0.000036774 -0.000008140 0.000002093 10 C : 0.000020193 0.000057211 0.000014207 11 O : 0.000047977 -0.000009097 0.000009092 12 O : -0.000020426 0.000038382 -0.000002562 13 C : 0.000042117 -0.000062399 -0.000006310 14 C : -0.000015231 -0.000037611 0.000034116 15 H : -0.000004582 0.000004016 -0.000003165 16 H : 0.000018495 -0.000002627 0.000017808 17 H : 0.000000793 -0.000006729 0.000007376 18 H : -0.000012324 -0.000037904 0.000009555 19 H : -0.000009976 0.000012131 -0.000004398 20 H : -0.000012922 0.000016817 -0.000011760 21 H : -0.000008939 0.000003452 -0.000005301 22 H : 0.000012482 0.000036829 -0.000013968 23 H : 0.000006888 -0.000002006 -0.000013454 24 H : 0.000004242 0.000002844 -0.000019892 Difference to translation invariance: : 0.0000000000 -0.0000000000 -0.0000000000 Difference to rotation invariance: : -0.0004794142 -0.0002937455 0.0003168389 Norm of the Cartesian gradient ... 0.0002016848 RMS gradient ... 0.0000237688 MAX gradient ... 0.0000669161 ------- TIMINGS ------- Total SCF gradient time .... 7.901 sec Densities .... 0.004 sec ( 0.1%) One electron gradient .... 0.095 sec ( 1.2%) RI-J Coulomb gradient .... 0.435 sec ( 5.5%) COSX gradient .... 5.815 sec ( 73.6%) XC gradient .... 0.764 sec ( 9.7%) CPCM gradient .... 0.781 sec ( 9.9%) A-Matrix (El+Nuc) .... 0.006 sec ( 0.1%) Potential .... 0.775 sec ( 9.8%) Maximum memory used throughout the entire SCFGRAD-calculation: 64.3 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 .... 24 Number of internal coordinates .... 119 Current Energy .... -680.281557891 Eh Current gradient norm .... 0.000201685 Eh/bohr Maximum allowed component of the step .... 0.300 Current trust radius .... 0.311 Updating the Hessian (BFGS) .... done Forming the augmented Hessian .... done Diagonalizing the augmented Hessian .... done Last element of RFO vector .... 0.999983455 Lowest eigenvalues of augmented Hessian: -0.000000267 0.000882921 0.002153803 0.006716285 0.006812397 Length of the computed step .... 0.005752475 The final length of the internal step .... 0.005752475 Converting the step to Cartesian space: Initial RMS(Int)= 0.0005273285 Transforming coordinates: Iter 0: RMS(Cart)= 0.0010255846 RMS(Int)= 0.0005273232 done Storing new coordinates .... done The predicted energy change is .... -0.000000133 Previously predicted energy change .... -0.000000297 Actually observed energy change .... -0.000001715 Ratio of predicted to observed change .... 5.779512351 New trust radius .... 0.207407407 .--------------------. ----------------------|Geometry convergence|------------------------- Item value Tolerance Converged --------------------------------------------------------------------- Energy change -0.0000017149 0.0000050000 YES RMS gradient 0.0000136038 0.0001000000 YES MAX gradient 0.0000578787 0.0003000000 YES RMS step 0.0005273285 0.0020000000 YES MAX step 0.0024966410 0.0040000000 YES ------------------------------------------------------------------------- ........................................................ Max(Bonds) 0.0001 Max(Angles) 0.02 Max(Dihed) 0.14 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) 1.3978 -0.000019 0.0000 1.3978 2. B(N 2,C 1) 1.3785 -0.000003 0.0000 1.3785 3. B(C 3,N 0) 1.4121 -0.000004 0.0001 1.4121 4. B(C 4,C 3) 1.4246 0.000008 -0.0000 1.4246 5. B(C 5,C 4) 1.3797 0.000003 0.0000 1.3797 6. B(C 5,N 2) 1.3718 0.000001 0.0000 1.3718 7. B(N 6,C 4) 1.3860 0.000038 -0.0000 1.3860 8. B(C 7,N 6) 1.3447 0.000008 -0.0000 1.3447 9. B(N 8,C 7) 1.3319 -0.000012 0.0000 1.3319 10. B(N 8,C 5) 1.3539 0.000028 -0.0000 1.3539 11. B(C 9,N 2) 1.4630 -0.000009 0.0000 1.4630 12. B(O 10,C 1) 1.2257 0.000046 -0.0000 1.2257 13. B(O 11,C 3) 1.2287 0.000038 -0.0000 1.2286 14. B(C 12,N 6) 1.4581 -0.000029 0.0000 1.4581 15. B(C 13,N 0) 1.4662 0.000007 -0.0000 1.4661 16. B(H 14,C 7) 1.0791 0.000004 -0.0000 1.0791 17. B(H 15,C 9) 1.0890 -0.000000 0.0000 1.0890 18. B(H 16,C 9) 1.0851 0.000005 -0.0000 1.0851 19. B(H 17,C 9) 1.0893 0.000006 -0.0000 1.0893 20. B(H 18,C 12) 1.0885 0.000004 -0.0000 1.0885 21. B(H 19,C 12) 1.0884 0.000002 -0.0000 1.0884 22. B(H 20,C 12) 1.0875 0.000006 -0.0000 1.0875 23. B(H 21,C 13) 1.0891 0.000012 -0.0000 1.0891 24. B(H 22,C 13) 1.0889 -0.000003 0.0000 1.0889 25. B(H 23,C 13) 1.0838 -0.000002 -0.0000 1.0838 26. A(C 3,N 0,C 13) 118.29 -0.000003 0.00 118.30 27. A(C 1,N 0,C 13) 115.43 -0.000019 -0.00 115.43 28. A(C 1,N 0,C 3) 126.28 0.000022 -0.00 126.28 29. A(N 0,C 1,N 2) 117.75 -0.000016 0.00 117.75 30. A(N 0,C 1,O 10) 120.95 -0.000003 -0.00 120.95 31. A(N 2,C 1,O 10) 121.29 0.000019 -0.00 121.29 32. A(C 1,N 2,C 9) 118.54 -0.000010 0.00 118.54 33. A(C 1,N 2,C 5) 119.51 0.000011 -0.00 119.51 34. A(C 5,N 2,C 9) 121.94 -0.000001 -0.00 121.94 35. A(N 0,C 3,C 4) 111.77 -0.000009 -0.00 111.77 36. A(N 0,C 3,O 11) 121.76 0.000025 -0.00 121.76 37. A(C 4,C 3,O 11) 126.48 -0.000015 0.00 126.48 38. A(C 3,C 4,N 6) 131.79 0.000007 -0.00 131.79 39. A(C 3,C 4,C 5) 123.06 -0.000004 0.00 123.06 40. A(C 5,C 4,N 6) 105.15 -0.000003 -0.00 105.15 41. A(N 2,C 5,C 4) 121.63 -0.000004 -0.00 121.63 42. A(C 4,C 5,N 8) 111.46 0.000000 0.00 111.46 43. A(N 2,C 5,N 8) 126.91 0.000004 -0.00 126.91 44. A(C 7,N 6,C 12) 126.38 0.000003 -0.00 126.37 45. A(C 4,N 6,C 12) 127.70 0.000007 0.00 127.70 46. A(C 4,N 6,C 7) 105.92 -0.000010 0.00 105.93 47. A(N 8,C 7,H 14) 124.81 -0.000000 -0.01 124.80 48. A(N 6,C 7,H 14) 121.68 -0.000014 0.01 121.69 49. A(N 6,C 7,N 8) 113.51 0.000014 0.00 113.51 50. A(C 5,N 8,C 7) 103.96 -0.000002 -0.00 103.96 51. A(H 15,C 9,H 17) 109.08 -0.000018 0.00 109.08 52. A(N 2,C 9,H 17) 110.17 0.000058 -0.02 110.15 53. A(H 15,C 9,H 16) 109.78 0.000001 -0.00 109.78 54. A(N 2,C 9,H 16) 108.01 -0.000005 0.01 108.02 55. A(H 16,C 9,H 17) 109.72 -0.000031 0.00 109.72 56. A(N 2,C 9,H 15) 110.07 -0.000005 0.01 110.07 57. A(H 19,C 12,H 20) 109.63 -0.000013 0.00 109.63 58. A(H 18,C 12,H 20) 109.60 -0.000012 0.00 109.60 59. A(N 6,C 12,H 20) 108.06 0.000002 0.00 108.06 60. A(H 18,C 12,H 19) 109.34 -0.000020 0.00 109.35 61. A(N 6,C 12,H 19) 110.09 0.000022 -0.00 110.08 62. A(N 6,C 12,H 18) 110.11 0.000021 -0.00 110.10 63. A(H 21,C 13,H 23) 109.94 -0.000033 0.01 109.95 64. A(N 0,C 13,H 23) 107.79 0.000001 0.00 107.79 65. A(H 21,C 13,H 22) 108.93 -0.000014 0.00 108.93 66. A(N 0,C 13,H 22) 110.06 0.000007 0.00 110.06 67. A(H 22,C 13,H 23) 110.00 0.000004 -0.00 109.99 68. A(N 0,C 13,H 21) 110.12 0.000035 -0.01 110.11 69. D(N 2,C 1,N 0,C 13) 179.99 0.000002 -0.01 179.99 70. D(O 10,C 1,N 0,C 3) -179.94 0.000005 -0.02 -179.96 71. D(O 10,C 1,N 0,C 13) -0.02 0.000002 -0.02 -0.03 72. D(N 2,C 1,N 0,C 3) 0.07 0.000005 -0.01 0.06 73. D(C 5,N 2,C 1,O 10) 179.89 -0.000003 0.03 179.92 74. D(C 5,N 2,C 1,N 0) -0.12 -0.000003 0.01 -0.10 75. D(C 9,N 2,C 1,N 0) -179.96 -0.000004 0.02 -179.94 76. D(C 9,N 2,C 1,O 10) 0.05 -0.000004 0.03 0.08 77. D(O 11,C 3,N 0,C 13) 0.06 0.000000 0.00 0.06 78. D(O 11,C 3,N 0,C 1) 179.98 -0.000003 0.01 179.99 79. D(C 4,C 3,N 0,C 1) -0.02 -0.000004 -0.00 -0.02 80. D(C 4,C 3,N 0,C 13) -179.94 -0.000001 -0.01 -179.94 81. D(N 6,C 4,C 3,N 0) 179.91 -0.000002 0.01 179.92 82. D(C 5,C 4,C 3,O 11) -179.99 0.000001 -0.00 -179.99 83. D(C 5,C 4,C 3,N 0) 0.01 0.000001 0.01 0.02 84. D(N 6,C 4,C 3,O 11) -0.09 -0.000003 -0.00 -0.09 85. D(N 8,C 5,C 4,N 6) 0.03 0.000005 -0.01 0.01 86. D(N 8,C 5,C 4,C 3) 179.95 0.000002 -0.01 179.94 87. D(N 2,C 5,C 4,C 3) -0.06 -0.000000 -0.01 -0.06 88. D(N 8,C 5,N 2,C 9) -0.06 -0.000001 -0.00 -0.06 89. D(N 2,C 5,C 4,N 6) -179.98 0.000003 -0.01 -179.99 90. D(N 8,C 5,N 2,C 1) -179.89 -0.000002 -0.00 -179.90 91. D(C 4,C 5,N 2,C 9) 179.95 0.000002 -0.01 179.93 92. D(C 4,C 5,N 2,C 1) 0.11 0.000001 -0.01 0.10 93. D(C 12,N 6,C 4,C 5) 179.97 -0.000006 0.01 179.98 94. D(C 12,N 6,C 4,C 3) 0.05 -0.000003 0.01 0.07 95. D(C 7,N 6,C 4,C 5) -0.02 -0.000005 0.01 -0.01 96. D(C 7,N 6,C 4,C 3) -179.94 -0.000002 0.01 -179.93 97. D(H 14,C 7,N 6,C 4) 179.99 0.000002 -0.00 179.99 98. D(N 8,C 7,N 6,C 12) -179.98 0.000004 -0.01 -179.98 99. D(N 8,C 7,N 6,C 4) 0.01 0.000003 -0.01 0.01 100. D(H 14,C 7,N 6,C 12) 0.00 0.000003 -0.00 -0.00 101. D(C 5,N 8,C 7,H 14) -179.98 0.000001 -0.01 -179.98 102. D(C 5,N 8,C 7,N 6) 0.00 -0.000000 -0.00 -0.00 103. D(C 7,N 8,C 5,C 4) -0.02 -0.000003 0.01 -0.01 104. D(C 7,N 8,C 5,N 2) 179.99 -0.000000 0.00 179.99 105. D(H 17,C 9,N 2,C 1) 61.27 0.000021 -0.14 61.13 106. D(H 16,C 9,N 2,C 5) 1.27 0.000013 -0.14 1.13 107. D(H 16,C 9,N 2,C 1) -178.90 0.000014 -0.14 -179.04 108. D(H 15,C 9,N 2,C 5) 121.11 0.000008 -0.13 120.98 109. D(H 15,C 9,N 2,C 1) -59.06 0.000009 -0.14 -59.19 110. D(H 20,C 12,N 6,C 4) -179.56 0.000002 0.02 -179.55 111. D(H 19,C 12,N 6,C 7) 120.12 -0.000001 0.02 120.14 112. D(H 19,C 12,N 6,C 4) -59.87 -0.000001 0.02 -59.85 113. D(H 18,C 12,N 6,C 7) -119.25 0.000001 0.02 -119.23 114. D(H 18,C 12,N 6,C 4) 60.76 0.000002 0.02 60.77 115. D(H 23,C 13,N 0,C 1) -179.58 0.000001 -0.03 -179.61 116. D(H 22,C 13,N 0,C 3) 120.31 0.000007 -0.03 120.28 117. D(H 22,C 13,N 0,C 1) -59.61 0.000010 -0.03 -59.65 118. D(H 21,C 13,N 0,C 3) -119.58 0.000017 -0.03 -119.61 119. D(H 21,C 13,N 0,C 1) 60.49 0.000020 -0.04 60.46 ---------------------------------------------------------------------------- Geometry step timings: Preparation and reading OPT file: 0.000 s ( 0.635 %) Internal coordinates : 0.000 s ( 0.613 %) B/P matrices and projection : 0.002 s (37.371 %) Hessian update/contruction : 0.001 s (11.873 %) Making the step : 0.001 s (31.588 %) Converting the step to Cartesian: 0.000 s ( 3.045 %) Storing new data : 0.000 s ( 0.854 %) Checking convergence : 0.000 s ( 1.051 %) Final printing : 0.001 s (12.968 %) Total time : 0.005 s ******************************************************* *** FINAL ENERGY EVALUATION AT THE STATIONARY POINT *** *** (AFTER 19 CYCLES) *** ******************************************************* Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified --------------------------------- CARTESIAN COORDINATES (ANGSTROEM) --------------------------------- N 1.538423 0.646854 -0.059548 C 1.684864 -0.740942 -0.140165 N 0.542878 -1.511118 -0.086370 C 0.322526 1.352356 0.074635 C -0.796548 0.472046 0.121958 C -0.678467 -0.900439 0.044392 N -2.155902 0.712123 0.246073 C -2.746484 -0.495880 0.234888 N -1.887206 -1.506293 0.113999 C 0.676220 -2.965732 -0.167826 O 2.792775 -1.252350 -0.255119 O 0.290247 2.578916 0.138188 C -2.826417 2.001434 0.365537 C 2.785067 1.416006 -0.121529 H -3.816911 -0.604317 0.318035 H 1.160384 -3.244908 -1.102461 H -0.318677 -3.396832 -0.126644 H 1.271805 -3.335288 0.666026 H -2.630443 2.608249 -0.516679 H -2.471683 2.526570 1.250426 H -3.894898 1.818949 0.452865 H 3.294618 1.227777 -1.065467 H 3.442104 1.129105 0.698025 H 2.530325 2.466416 -0.041939 ---------------------------- CARTESIAN COORDINATES (A.U.) ---------------------------- NO LB ZA FRAG MASS X Y Z 0 N 7.0000 0 14.007 2.907199 1.222376 -0.112529 1 C 6.0000 0 12.011 3.183931 -1.400177 -0.264873 2 N 7.0000 0 14.007 1.025890 -2.855599 -0.163216 3 C 6.0000 0 12.011 0.609486 2.555583 0.141039 4 C 6.0000 0 12.011 -1.505257 0.892037 0.230468 5 C 6.0000 0 12.011 -1.282117 -1.701582 0.083888 6 N 7.0000 0 14.007 -4.074065 1.345717 0.465010 7 C 6.0000 0 12.011 -5.190102 -0.937076 0.443875 8 N 7.0000 0 14.007 -3.566302 -2.846482 0.215427 9 C 6.0000 0 12.011 1.277870 -5.604422 -0.317145 10 O 8.0000 0 15.999 5.277579 -2.366599 -0.482106 11 O 8.0000 0 15.999 0.548487 4.873445 0.261138 12 C 6.0000 0 12.011 -5.341154 3.782161 0.690764 13 C 6.0000 0 12.011 5.263015 2.675863 -0.229657 14 H 1.0000 0 1.008 -7.212916 -1.141994 0.600999 15 H 1.0000 0 1.008 2.192808 -6.131988 -2.083349 16 H 1.0000 0 1.008 -0.602213 -6.419083 -0.239323 17 H 1.0000 0 1.008 2.403363 -6.302781 1.258608 18 H 1.0000 0 1.008 -4.970818 4.928876 -0.976382 19 H 1.0000 0 1.008 -4.670804 4.774525 2.362962 20 H 1.0000 0 1.008 -7.360290 3.437315 0.855792 21 H 1.0000 0 1.008 6.225926 2.320163 -2.013441 22 H 1.0000 0 1.008 6.504633 2.133698 1.319075 23 H 1.0000 0 1.008 4.781622 4.660852 -0.079253 -------------------------------- INTERNAL COORDINATES (ANGSTROEM) -------------------------------- N 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 1.397826891596 0.00000000 0.00000000 N 2 1 0 1.378476197031 117.75329326 0.00000000 C 1 2 3 1.412141986619 126.27747733 0.06289640 C 4 1 2 1.424609541490 111.76527833 0.00000000 C 3 2 1 1.371754701249 119.51125171 359.89974904 N 5 4 1 1.385960189329 131.78881270 179.92144118 C 7 5 4 1.344686478071 105.92668005 180.07369479 N 8 7 5 1.331881681214 113.51103107 0.00000000 C 3 2 1 1.462982531314 118.54439865 180.06300809 O 2 1 3 1.225650816959 120.95525222 179.98095670 O 4 1 2 1.228629265958 121.75531013 179.98718608 C 7 5 4 1.458143854060 127.69913075 0.06617724 C 1 2 3 1.466137310027 115.42500983 179.98733170 H 8 7 5 1.079113659656 121.68801019 179.98935159 H 10 3 2 1.088988485873 110.07225088 300.80802769 H 10 3 2 1.085063461569 108.01996804 180.95974776 H 10 3 2 1.089313282759 110.15298869 61.13054113 H 13 7 5 1.088547406769 110.10387346 60.77427855 H 13 7 5 1.088408673741 110.08132064 300.14985017 H 13 7 5 1.087464197409 108.06016899 180.45433243 H 14 1 2 1.089077946827 110.10857938 60.45518783 H 14 1 2 1.088888139538 110.06116222 300.35082910 H 14 1 2 1.083785350415 107.78775681 180.38762462 --------------------------- INTERNAL COORDINATES (A.U.) --------------------------- N 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 2.641510007746 0.00000000 0.00000000 N 2 1 0 2.604942494517 117.75329326 0.00000000 C 1 2 3 2.668561616921 126.27747733 0.06289640 C 4 1 2 2.692121881187 111.76527833 0.00000000 C 3 2 1 2.592240708280 119.51125171 359.89974904 N 5 4 1 2.619085190350 131.78881270 179.92144118 C 7 5 4 2.541089179542 105.92668005 180.07369479 N 8 7 5 2.516891620282 113.51103107 0.00000000 C 3 2 1 2.764636322894 118.54439865 180.06300809 O 2 1 3 2.316144379869 120.95525222 179.98095670 O 4 1 2 2.321772832782 121.75531013 179.98718608 C 7 5 4 2.755492548035 127.69913075 0.06617724 C 1 2 3 2.770597990676 115.42500983 179.98733170 H 8 7 5 2.039229284124 121.68801019 179.98935159 H 10 3 2 2.057890001294 110.07225088 300.80802769 H 10 3 2 2.050472780290 108.01996804 180.95974776 H 10 3 2 2.058503778457 110.15298869 61.13054113 H 13 7 5 2.057056482584 110.10387346 60.77427855 H 13 7 5 2.056794315155 110.08132064 300.14985017 H 13 7 5 2.055009513547 108.06016899 180.45433243 H 14 1 2 2.058059057997 110.10857938 60.45518783 H 14 1 2 2.057700374201 110.06116222 300.35082910 H 14 1 2 2.048057500239 107.78775681 180.38762462 --------------------- BASIS SET INFORMATION --------------------- There are 4 groups of distinct atoms Group 1 Type N : 11s6p2d1f contracted to 5s3p2d1f pattern {62111/411/11/1} Group 2 Type C : 11s6p2d1f contracted to 5s3p2d1f pattern {62111/411/11/1} Group 3 Type O : 11s6p2d1f contracted to 5s3p2d1f pattern {62111/411/11/1} Group 4 Type H : 5s1p contracted to 3s1p pattern {311/1} Atom 0N basis set group => 1 Atom 1C basis set group => 2 Atom 2N basis set group => 1 Atom 3C basis set group => 2 Atom 4C basis set group => 2 Atom 5C basis set group => 2 Atom 6N basis set group => 1 Atom 7C basis set group => 2 Atom 8N basis set group => 1 Atom 9C basis set group => 2 Atom 10O basis set group => 3 Atom 11O basis set group => 3 Atom 12C basis set group => 2 Atom 13C basis set group => 2 Atom 14H basis set group => 4 Atom 15H basis set group => 4 Atom 16H basis set group => 4 Atom 17H basis set group => 4 Atom 18H basis set group => 4 Atom 19H basis set group => 4 Atom 20H basis set group => 4 Atom 21H basis set group => 4 Atom 22H basis set group => 4 Atom 23H basis set group => 4 --------------------------------- AUXILIARY/J BASIS SET INFORMATION --------------------------------- There are 4 groups of distinct atoms Group 1 Type N : 12s5p4d2f1g contracted to 6s4p3d1f1g pattern {711111/2111/211/2/1} Group 2 Type C : 12s5p4d2f1g contracted to 6s4p3d1f1g pattern {711111/2111/211/2/1} Group 3 Type O : 12s5p4d2f1g contracted to 6s4p3d1f1g pattern {711111/2111/211/2/1} Group 4 Type H : 5s2p1d contracted to 3s1p1d pattern {311/2/1} Atom 0N basis set group => 1 Atom 1C basis set group => 2 Atom 2N basis set group => 1 Atom 3C basis set group => 2 Atom 4C basis set group => 2 Atom 5C basis set group => 2 Atom 6N basis set group => 1 Atom 7C basis set group => 2 Atom 8N basis set group => 1 Atom 9C basis set group => 2 Atom 10O basis set group => 3 Atom 11O basis set group => 3 Atom 12C basis set group => 2 Atom 13C basis set group => 2 Atom 14H basis set group => 4 Atom 15H basis set group => 4 Atom 16H basis set group => 4 Atom 17H basis set group => 4 Atom 18H basis set group => 4 Atom 19H basis set group => 4 Atom 20H basis set group => 4 Atom 21H basis set group => 4 Atom 22H basis set group => 4 Atom 23H basis set group => 4 Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified ************************************************************ * Program running with 40 parallel MPI-processes * * working on a common directory * ************************************************************ ------------------------------------------------------------------------------ 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 ... 24 Number of basis functions ... 494 Number of shells ... 194 Maximum angular momentum ... 3 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 ... 796 # of shells in Aux-J ... 260 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 = 194 => 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 ... 18915 Shell pairs after pre-screening ... 15701 Total number of primitive shell pairs ... 58308 Primitive shell pairs kept ... 34019 la=0 lb=0: 3956 shell pairs la=1 lb=0: 4380 shell pairs la=1 lb=1: 1228 shell pairs la=2 lb=0: 2317 shell pairs la=2 lb=1: 1292 shell pairs la=2 lb=2: 363 shell pairs la=3 lb=0: 1105 shell pairs la=3 lb=1: 627 shell pairs la=3 lb=2: 343 shell pairs la=3 lb=3: 90 shell pairs Checking whether 4 symmetric matrices of dimension 494 fit in memory :Max Core in MB = 4096.00 MB in use = 24.80 MB left = 4071.20 MB needed = 3.73 Data fit in memory = YES Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.0 sec) Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 929.489038384000 Eh Diagonalization of the overlap matrix: Smallest eigenvalue ... 3.872e-05 Time for diagonalization ... 0.038 sec Threshold for overlap eigenvalues ... 1.000e-07 Number of eigenvalues below threshold ... 0 Time for construction of square roots ... 0.022 sec Total time needed ... 0.063 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 ... 116092 Total number of batches ... 1826 Average number of points per batch ... 63 Average number of grid points per atom ... 4837 -------------------- COSX GRID GENERATION -------------------- GRIDX 1 ------- General Integration Accuracy IntAcc ... 3.816 Radial Grid Type RadialGrid ... OptM3 with GC (2021) Angular Grid (max. ang.) AngularGrid ... 1 (Lebedev-50) 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 ... on Rotationally invariant grid construction ... off Angular grids for H and He will be reduced by one unit Total number of grid points ... 14812 Total number of batches ... 130 Average number of points per batch ... 113 Average number of grid points per atom ... 617 UseSFitting ... on GRIDX 2 ------- General Integration Accuracy IntAcc ... 4.020 Radial Grid Type RadialGrid ... OptM3 with GC (2021) Angular Grid (max. ang.) AngularGrid ... 2 (Lebedev-110) 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 ... on Rotationally invariant grid construction ... off Angular grids for H and He will be reduced by one unit Total number of grid points ... 32431 Total number of batches ... 267 Average number of points per batch ... 121 Average number of grid points per atom ... 1351 UseSFitting ... on GRIDX 3 ------- General Integration Accuracy IntAcc ... 4.338 Radial Grid Type RadialGrid ... OptM3 with GC (2021) Angular Grid (max. ang.) AngularGrid ... 3 (Lebedev-194) 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 ... on Rotationally invariant grid construction ... off Angular grids for H and He will be reduced by one unit Total number of grid points ... 71222 Total number of batches ... 569 Average number of points per batch ... 125 Average number of grid points per atom ... 2968 UseSFitting ... on Grids setup in 1.5 sec Initializing property integral containers ... done ( 0.0 sec) SHARK setup successfully completed in 1.9 seconds Maximum memory used throughout the entire STARTUP-calculation: 44.9 MB Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified ************************************************************ * Program running with 40 parallel MPI-processes * * working on a common directory * ************************************************************ ------------------------------------------------------------------------------- ORCA GUESS Start orbitals & Density for SCF / CASSCF ------------------------------------------------------------------------------- ------------ SCF SETTINGS ------------ Hamiltonian: Density Functional Method .... DFT(GTOs) Exchange Functional Exchange .... B88 X-Alpha parameter XAlpha .... 0.666667 Becke's b parameter XBeta .... 0.004200 Correlation Functional Correlation .... LYP LDA part of GGA corr. LDAOpt .... VWN-5 Gradients option PostSCFGGA .... off Hybrid DFT is turned on Fraction HF Exchange ScalHFX .... 0.200000 Scaling of DF-GGA-X ScalDFX .... 0.720000 Scaling of DF-GGA-C ScalDFC .... 0.810000 Scaling of DF-LDA-C ScalLDAC .... 1.000000 Perturbative correction .... 0.000000 NL short-range parameter .... 4.800000 RI-approximation to the Coulomb term is turned on Number of AuxJ basis functions .... 796 RIJ-COSX (HFX calculated with COS-X)).... on General Settings: Integral files IntName .... caffeine_opt_cpcm_wat Hartree-Fock type HFTyp .... RHF Total Charge Charge .... 0 Multiplicity Mult .... 1 Number of Electrons NEL .... 102 Basis Dimension Dim .... 494 Nuclear Repulsion ENuc .... 929.4890383840 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: caffeine_opt_cpcm_wat.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 ( 0.1 sec) ------------------ **** ENERGY FILE WAS UPDATED (caffeine_opt_cpcm_wat.en.tmp) **** Finished Guess after 0.9 sec Maximum memory used throughout the entire GUESS-calculation: 33.9 MB Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified ************************************************************ * Program running with 40 parallel MPI-processes * * working on a common directory * ************************************************************ ------------------------------------------------------------------------------------------- ORCA LEAN-SCF memory conserving SCF solver ------------------------------------------------------------------------------------------- -------------------- CPCM SOLVATION MODEL -------------------- CPCM parameters: Epsilon ... 80.1510 Refrac ... 1.3328 Rsolv ... 1.3000 Surface type ... GAUSSIAN VDW Discretization scheme ... Constant charge density Threshold for H atoms ... 5.0000 (charges/Ang^2) Threshold for non-H atoms ... 5.0000 (charges/Ang^2) Epsilon function type ... CPCM Solvent: ... WATER Radii: Scheme ... Element-dependent radii Radius for N used is 3.5149 Bohr (= 1.8600 Ang.) Radius for C used is 3.8550 Bohr (= 2.0400 Ang.) Radius for O used is 3.4469 Bohr (= 1.8240 Ang.) Radius for H used is 2.4944 Bohr (= 1.3200 Ang.) Calculating surface ... done! ( 0.0s) Cavity surface points ... 2087 Cavity Volume ... 1477.4833 Cavity Surface-area ... 792.4710 Calculating surface distance matrix ... done! ( 0.0s) Performing Cholesky decomposition & store ... done! ( 0.1s) Overall time for CPCM initialization ... 0.1s ----------------------------------------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 -680.2815534763456071 0.00e+00 3.08e-05 3.02e-04 3.84e-05 2.0 *** Restarting incremental Fock matrix formation *** 2 -680.2815548002145078 -1.32e-06 1.25e-05 1.18e-04 5.13e-05 1.6 3 -680.2815549174517855 -1.17e-07 6.63e-06 5.20e-05 7.61e-06 1.2 4 -680.2815549003266824 1.71e-08 3.91e-06 3.31e-05 1.86e-05 1.1 5 -680.2815549287456633 -2.84e-08 1.71e-06 2.02e-05 1.14e-06 1.3 *** Gradient check signals convergence *** ***************************************************** * SUCCESS * * SCF CONVERGED AFTER 5 CYCLES * ***************************************************** Recomputing exchange energy using gridx3 ... done ( 1.953 sec) Old exchange energy : -17.613016102 Eh New exchange energy : -17.613017282 Eh Exchange energy change after final integration : -0.000001180 Eh Total energy after final integration : -680.281556102 Eh **** ENERGY FILE WAS UPDATED (caffeine_opt_cpcm_wat.en.tmp) **** ---------------- TOTAL SCF ENERGY ---------------- Total Energy : -680.28155610201964 Eh -18511.40224 eV Components: Nuclear Repulsion : 929.48903838400020 Eh 25292.68259 eV Electronic Energy : -1609.74750293919237 Eh -43803.45648 eV One Electron Energy: -2769.70792403181167 Eh -75367.58423 eV Two Electron Energy: 1159.96042109261930 Eh 31564.12775 eV CPCM Dielectric : -0.02309036662999 Eh -0.62832 eV Virial components: Potential Energy : -1357.60894696399646 Eh -36942.41756 eV Kinetic Energy : 677.32739086197694 Eh 18431.01532 eV Virial Ratio : 2.00436150269412 DFT components: N(Alpha) : 51.000058865929 electrons N(Beta) : 51.000058865929 electrons N(Total) : 102.000117731858 electrons E(X) : -70.077251228133 Eh E(C) : -4.158204542960 Eh E(XC) : -74.235455771093 Eh CPCM Solvation Model Properties: Surface-charge : -0.02529173098096 Corrected charge : -0.00000000000000 Outlying charge corr. : 0.00004137430171 Eh 0.00113 eV Free-energy (cav+disp) : This term is not implemented in the current solvation scheme --------------- SCF CONVERGENCE --------------- Last Energy change ... 2.8419e-08 Tolerance : 1.0000e-08 Last MAX-Density change ... 2.0176e-05 Tolerance : 1.0000e-07 Last RMS-Density change ... 1.7082e-06 Tolerance : 5.0000e-09 Last DIIS Error ... 8.0990e-04 Tolerance : 5.0000e-07 Last Orbital Gradient ... 1.1423e-06 Tolerance : 1.0000e-05 Last Orbital Rotation ... 2.5471e-06 Tolerance : 1.0000e-05 ---------------- ORBITAL ENERGIES ---------------- NO OCC E(Eh) E(eV) 0 2.0000 -19.106418 -519.9121 1 2.0000 -19.104461 -519.8588 2 2.0000 -14.392815 -391.6484 3 2.0000 -14.379929 -391.2978 4 2.0000 -14.375050 -391.1650 5 2.0000 -14.318813 -389.6347 6 2.0000 -10.315904 -280.7100 7 2.0000 -10.294896 -280.1384 8 2.0000 -10.252378 -278.9814 9 2.0000 -10.246167 -278.8124 10 2.0000 -10.211880 -277.8794 11 2.0000 -10.210598 -277.8445 12 2.0000 -10.203776 -277.6589 13 2.0000 -10.197175 -277.4792 14 2.0000 -1.079959 -29.3872 15 2.0000 -1.051073 -28.6011 16 2.0000 -1.041214 -28.3329 17 2.0000 -0.976161 -26.5627 18 2.0000 -0.941059 -25.6075 19 2.0000 -0.902536 -24.5592 20 2.0000 -0.795057 -21.6346 21 2.0000 -0.734492 -19.9866 22 2.0000 -0.730221 -19.8703 23 2.0000 -0.712483 -19.3876 24 2.0000 -0.658376 -17.9153 25 2.0000 -0.645246 -17.5580 26 2.0000 -0.603736 -16.4285 27 2.0000 -0.580283 -15.7903 28 2.0000 -0.532244 -14.4831 29 2.0000 -0.509960 -13.8767 30 2.0000 -0.506805 -13.7909 31 2.0000 -0.480307 -13.0698 32 2.0000 -0.477687 -12.9985 33 2.0000 -0.462183 -12.5766 34 2.0000 -0.455771 -12.4022 35 2.0000 -0.452528 -12.3139 36 2.0000 -0.441782 -12.0215 37 2.0000 -0.429622 -11.6906 38 2.0000 -0.416493 -11.3334 39 2.0000 -0.414331 -11.2745 40 2.0000 -0.400513 -10.8985 41 2.0000 -0.396686 -10.7944 42 2.0000 -0.394349 -10.7308 43 2.0000 -0.392923 -10.6920 44 2.0000 -0.328468 -8.9381 45 2.0000 -0.313040 -8.5183 46 2.0000 -0.301439 -8.2026 47 2.0000 -0.288584 -7.8528 48 2.0000 -0.275987 -7.5100 49 2.0000 -0.274826 -7.4784 50 2.0000 -0.227215 -6.1828 51 0.0000 -0.038387 -1.0446 52 0.0000 0.009412 0.2561 53 0.0000 0.027385 0.7452 54 0.0000 0.036451 0.9919 55 0.0000 0.056041 1.5249 56 0.0000 0.068153 1.8545 57 0.0000 0.080823 2.1993 58 0.0000 0.087214 2.3732 59 0.0000 0.094019 2.5584 60 0.0000 0.103657 2.8206 61 0.0000 0.114145 3.1061 *Only the first 10 virtual orbitals were printed. ******************************** * MULLIKEN POPULATION ANALYSIS * ******************************** ----------------------- MULLIKEN ATOMIC CHARGES ----------------------- 0 N : -0.085838 1 C : 0.315112 2 N : -0.077219 3 C : 0.242547 4 C : -0.054175 5 C : 0.198329 6 N : -0.034398 7 C : 0.037859 8 N : -0.362038 9 C : -0.275561 10 O : -0.459926 11 O : -0.446041 12 C : -0.274527 13 C : -0.270890 14 H : 0.194039 15 H : 0.146105 16 H : 0.155078 17 H : 0.146221 18 H : 0.154541 19 H : 0.154492 20 H : 0.158713 21 H : 0.142874 22 H : 0.142867 23 H : 0.151837 Sum of atomic charges: -0.0000000 -------------------------------- MULLIKEN REDUCED ORBITAL CHARGES -------------------------------- 0 N s : 3.442458 s : 3.442458 pz : 1.511901 p : 3.559525 px : 1.039889 py : 1.007735 dz2 : 0.006141 d : 0.078970 dxz : 0.013993 dyz : 0.010561 dx2y2 : 0.026027 dxy : 0.022247 f0 : 0.000804 f : 0.004885 f+1 : 0.000625 f-1 : 0.000619 f+2 : 0.000398 f-2 : 0.000419 f+3 : 0.001211 f-3 : 0.000810 1 C s : 3.028865 s : 3.028865 pz : 0.830601 p : 2.359627 px : 0.766227 py : 0.762799 dz2 : 0.008543 d : 0.270708 dxz : 0.064055 dyz : 0.043882 dx2y2 : 0.081472 dxy : 0.072756 f0 : 0.002956 f : 0.025688 f+1 : 0.001783 f-1 : 0.001402 f+2 : 0.002913 f-2 : 0.003172 f+3 : 0.009062 f-3 : 0.004399 2 N s : 3.453467 s : 3.453467 pz : 1.503915 p : 3.535742 px : 1.000975 py : 1.030852 dz2 : 0.006193 d : 0.082983 dxz : 0.013803 dyz : 0.014398 dx2y2 : 0.022441 dxy : 0.026148 f0 : 0.000848 f : 0.005026 f+1 : 0.000598 f-1 : 0.000647 f+2 : 0.000429 f-2 : 0.000452 f+3 : 0.001268 f-3 : 0.000784 3 C s : 3.082145 s : 3.082145 pz : 0.810186 p : 2.402791 px : 0.832102 py : 0.760503 dz2 : 0.009253 d : 0.251336 dxz : 0.030118 dyz : 0.063259 dx2y2 : 0.036216 dxy : 0.112490 f0 : 0.002608 f : 0.021182 f+1 : 0.000984 f-1 : 0.001602 f+2 : 0.002846 f-2 : 0.001819 f+3 : 0.007674 f-3 : 0.003649 4 C s : 3.184063 s : 3.184063 pz : 1.126746 p : 2.730612 px : 0.751405 py : 0.852461 dz2 : 0.006667 d : 0.124959 dxz : 0.032818 dyz : 0.019193 dx2y2 : 0.031426 dxy : 0.034854 f0 : 0.002262 f : 0.014541 f+1 : 0.001484 f-1 : 0.000793 f+2 : 0.002273 f-2 : 0.000734 f+3 : 0.004097 f-3 : 0.002898 5 C s : 3.066843 s : 3.066843 pz : 0.944072 p : 2.533726 px : 0.742697 py : 0.846956 dz2 : 0.005860 d : 0.182544 dxz : 0.049114 dyz : 0.032868 dx2y2 : 0.046873 dxy : 0.047829 f0 : 0.002562 f : 0.018558 f+1 : 0.001760 f-1 : 0.000943 f+2 : 0.002239 f-2 : 0.002019 f+3 : 0.006081 f-3 : 0.002953 6 N s : 3.462261 s : 3.462261 pz : 1.409947 p : 3.469920 px : 1.036393 py : 1.023580 dz2 : 0.005830 d : 0.096767 dxz : 0.019258 dyz : 0.018312 dx2y2 : 0.026730 dxy : 0.026637 f0 : 0.000883 f : 0.005450 f+1 : 0.000552 f-1 : 0.000638 f+2 : 0.000701 f-2 : 0.000457 f+3 : 0.000782 f-3 : 0.001437 7 C s : 3.166559 s : 3.166559 pz : 0.932809 p : 2.649638 px : 0.964363 py : 0.752465 dz2 : 0.004142 d : 0.130542 dxz : 0.012967 dyz : 0.042524 dx2y2 : 0.044854 dxy : 0.026055 f0 : 0.002173 f : 0.015403 f+1 : 0.001154 f-1 : 0.001244 f+2 : 0.000516 f-2 : 0.002841 f+3 : 0.003489 f-3 : 0.003985 8 N s : 3.600985 s : 3.600985 pz : 1.246464 p : 3.695983 px : 1.000911 py : 1.448608 dz2 : 0.006136 d : 0.061363 dxz : 0.012343 dyz : 0.011446 dx2y2 : 0.014223 dxy : 0.017216 f0 : 0.000662 f : 0.003706 f+1 : 0.000360 f-1 : 0.000330 f+2 : 0.000195 f-2 : 0.000670 f+3 : 0.000778 f-3 : 0.000711 9 C s : 3.292894 s : 3.292894 pz : 1.084010 p : 2.912014 px : 1.102208 py : 0.725796 dz2 : 0.006224 d : 0.064582 dxz : 0.005846 dyz : 0.025934 dx2y2 : 0.012134 dxy : 0.014444 f0 : 0.000759 f : 0.006071 f+1 : 0.000988 f-1 : 0.000695 f+2 : 0.001214 f-2 : -0.000037 f+3 : 0.000994 f-3 : 0.001458 10 O s : 3.806122 s : 3.806122 pz : 1.514305 p : 4.622855 px : 1.408918 py : 1.699632 dz2 : 0.002853 d : 0.029147 dxz : 0.008337 dyz : 0.001933 dx2y2 : 0.007908 dxy : 0.008118 f0 : 0.000195 f : 0.001802 f+1 : 0.000181 f-1 : 0.000058 f+2 : 0.000190 f-2 : 0.000250 f+3 : 0.000505 f-3 : 0.000424 11 O s : 3.811310 s : 3.811310 pz : 1.494546 p : 4.604571 px : 1.779904 py : 1.330120 dz2 : 0.002643 d : 0.028442 dxz : 0.000133 dyz : 0.009819 dx2y2 : 0.008380 dxy : 0.007467 f0 : 0.000189 f : 0.001719 f+1 : 0.000024 f-1 : 0.000184 f+2 : 0.000397 f-2 : 0.000014 f+3 : 0.000504 f-3 : 0.000406 12 C s : 3.297162 s : 3.297162 pz : 1.086078 p : 2.906068 px : 1.021041 py : 0.798949 dz2 : 0.006076 d : 0.065399 dxz : 0.004822 dyz : 0.026950 dx2y2 : 0.016386 dxy : 0.011164 f0 : 0.000651 f : 0.005898 f+1 : 0.000418 f-1 : 0.001342 f+2 : 0.000282 f-2 : 0.000800 f+3 : 0.001319 f-3 : 0.001086 13 C s : 3.285940 s : 3.285940 pz : 1.082405 p : 2.915117 px : 0.826287 py : 1.006425 dz2 : 0.005787 d : 0.063683 dxz : 0.024926 dyz : 0.005738 dx2y2 : 0.015875 dxy : 0.011358 f0 : 0.000783 f : 0.006150 f+1 : 0.001301 f-1 : 0.000336 f+2 : 0.000096 f-2 : 0.001089 f+3 : 0.001210 f-3 : 0.001336 14 H s : 0.784446 s : 0.784446 pz : 0.004356 p : 0.021515 px : 0.014717 py : 0.002442 15 H s : 0.832631 s : 0.832631 pz : 0.010881 p : 0.021263 px : 0.006224 py : 0.004158 16 H s : 0.822620 s : 0.822620 pz : 0.004464 p : 0.022302 px : 0.012462 py : 0.005376 17 H s : 0.832528 s : 0.832528 pz : 0.009443 p : 0.021251 px : 0.007108 py : 0.004700 18 H s : 0.824268 s : 0.824268 pz : 0.010054 p : 0.021191 px : 0.004303 py : 0.006833 19 H s : 0.824312 s : 0.824312 pz : 0.010290 p : 0.021196 px : 0.004850 py : 0.006056 20 H s : 0.819815 s : 0.819815 pz : 0.004488 p : 0.021472 px : 0.013465 py : 0.003520 21 H s : 0.835888 s : 0.835888 pz : 0.010915 p : 0.021238 px : 0.005933 py : 0.004389 22 H s : 0.835895 s : 0.835895 pz : 0.009217 p : 0.021239 px : 0.007343 py : 0.004678 23 H s : 0.824997 s : 0.824997 pz : 0.004517 p : 0.023166 px : 0.005028 py : 0.013620 ******************************* * LOEWDIN POPULATION ANALYSIS * ******************************* ---------------------- LOEWDIN ATOMIC CHARGES ---------------------- 0 N : 0.241862 1 C : -0.434597 2 N : 0.250015 3 C : -0.376971 4 C : -0.160226 5 C : -0.246292 6 N : 0.271137 7 C : -0.227763 8 N : 0.076796 9 C : -0.242177 10 O : 0.016702 11 O : 0.017844 12 C : -0.234306 13 C : -0.253491 14 H : 0.149426 15 H : 0.126362 16 H : 0.129316 17 H : 0.126317 18 H : 0.129192 19 H : 0.129219 20 H : 0.135203 21 H : 0.124503 22 H : 0.124535 23 H : 0.127394 ------------------------------- LOEWDIN REDUCED ORBITAL CHARGES ------------------------------- 0 N s : 2.888520 s : 2.888520 pz : 1.317372 p : 3.577303 px : 1.132653 py : 1.127278 dz2 : 0.020051 d : 0.273699 dxz : 0.036797 dyz : 0.034054 dx2y2 : 0.095860 dxy : 0.086938 f0 : 0.001687 f : 0.018617 f+1 : 0.001703 f-1 : 0.002005 f+2 : 0.001985 f-2 : 0.002075 f+3 : 0.006476 f-3 : 0.002685 1 C s : 2.709309 s : 2.709309 pz : 0.803542 p : 2.634046 px : 0.937440 py : 0.893064 dz2 : 0.063638 d : 0.943545 dxz : 0.178805 dyz : 0.129454 dx2y2 : 0.294376 dxy : 0.277271 f0 : 0.008475 f : 0.147699 f+1 : 0.010866 f-1 : 0.008299 f+2 : 0.019202 f-2 : 0.021820 f+3 : 0.053446 f-3 : 0.025591 2 N s : 2.863772 s : 2.863772 pz : 1.311387 p : 3.571129 px : 1.130928 py : 1.128814 dz2 : 0.019254 d : 0.294688 dxz : 0.042517 dyz : 0.039801 dx2y2 : 0.089501 dxy : 0.103615 f0 : 0.001932 f : 0.020395 f+1 : 0.002137 f-1 : 0.001776 f+2 : 0.002184 f-2 : 0.002618 f+3 : 0.006771 f-3 : 0.002977 3 C s : 2.717582 s : 2.717582 pz : 0.774075 p : 2.656024 px : 0.919193 py : 0.962756 dz2 : 0.055938 d : 0.877961 dxz : 0.095631 dyz : 0.186117 dx2y2 : 0.210251 dxy : 0.330023 f0 : 0.007797 f : 0.125404 f+1 : 0.005901 f-1 : 0.010883 f+2 : 0.020762 f-2 : 0.011927 f+3 : 0.046928 f-3 : 0.021205 4 C s : 2.682899 s : 2.682899 pz : 0.985555 p : 2.850025 px : 0.872495 py : 0.991975 dz2 : 0.045668 d : 0.548291 dxz : 0.097931 dyz : 0.064258 dx2y2 : 0.179716 dxy : 0.160718 f0 : 0.005758 f : 0.079010 f+1 : 0.007374 f-1 : 0.004859 f+2 : 0.015473 f-2 : 0.004495 f+3 : 0.022749 f-3 : 0.018302 5 C s : 2.683878 s : 2.683878 pz : 0.863581 p : 2.738267 px : 0.883856 py : 0.990830 dz2 : 0.051912 d : 0.722009 dxz : 0.140378 dyz : 0.105117 dx2y2 : 0.208582 dxy : 0.216020 f0 : 0.006358 f : 0.102137 f+1 : 0.008564 f-1 : 0.005501 f+2 : 0.015583 f-2 : 0.013071 f+3 : 0.036279 f-3 : 0.016781 6 N s : 2.861801 s : 2.861801 pz : 1.234076 p : 3.516266 px : 1.128018 py : 1.154171 dz2 : 0.019124 d : 0.327270 dxz : 0.056512 dyz : 0.047074 dx2y2 : 0.102866 dxy : 0.101695 f0 : 0.001597 f : 0.023526 f+1 : 0.001761 f-1 : 0.001990 f+2 : 0.003789 f-2 : 0.002776 f+3 : 0.003137 f-3 : 0.008477 7 C s : 2.779350 s : 2.779350 pz : 0.888788 p : 2.798625 px : 0.986429 py : 0.923407 dz2 : 0.042136 d : 0.562128 dxz : 0.030202 dyz : 0.131676 dx2y2 : 0.221516 dxy : 0.136598 f0 : 0.005596 f : 0.087660 f+1 : 0.005266 f-1 : 0.007519 f+2 : 0.003510 f-2 : 0.018921 f+3 : 0.020188 f-3 : 0.026661 8 N s : 3.058353 s : 3.058353 pz : 1.126492 p : 3.642060 px : 1.113696 py : 1.401873 dz2 : 0.017856 d : 0.202094 dxz : 0.043091 dyz : 0.015393 dx2y2 : 0.054039 dxy : 0.071715 f0 : 0.001239 f : 0.020697 f+1 : 0.001924 f-1 : 0.001078 f+2 : 0.000868 f-2 : 0.003913 f+3 : 0.006111 f-3 : 0.005564 9 C s : 2.834010 s : 2.834010 pz : 1.105059 p : 3.068050 px : 1.106364 py : 0.856627 dz2 : 0.042277 d : 0.301242 dxz : 0.034184 dyz : 0.089299 dx2y2 : 0.071240 dxy : 0.064241 f0 : 0.004206 f : 0.038875 f+1 : 0.003329 f-1 : 0.005474 f+2 : 0.007802 f-2 : 0.002176 f+3 : 0.007193 f-3 : 0.008696 10 O s : 3.398757 s : 3.398757 pz : 1.417912 p : 4.512727 px : 1.498113 py : 1.596701 dz2 : 0.007930 d : 0.065762 dxz : 0.014065 dyz : 0.003113 dx2y2 : 0.019559 dxy : 0.021094 f0 : 0.000540 f : 0.006052 f+1 : 0.000828 f-1 : 0.000246 f+2 : 0.000471 f-2 : 0.000602 f+3 : 0.001577 f-3 : 0.001789 11 O s : 3.402573 s : 3.402573 pz : 1.401656 p : 4.508876 px : 1.633426 py : 1.473795 dz2 : 0.007713 d : 0.064895 dxz : 0.000180 dyz : 0.015179 dx2y2 : 0.023838 dxy : 0.017986 f0 : 0.000489 f : 0.005812 f+1 : 0.000101 f-1 : 0.000941 f+2 : 0.000857 f-2 : 0.000044 f+3 : 0.001639 f-3 : 0.001742 12 C s : 2.835318 s : 2.835318 pz : 1.104455 p : 3.064451 px : 1.047165 py : 0.912832 dz2 : 0.040534 d : 0.296223 dxz : 0.015803 dyz : 0.106235 dx2y2 : 0.077624 dxy : 0.056027 f0 : 0.003991 f : 0.038313 f+1 : 0.003848 f-1 : 0.005470 f+2 : 0.002324 f-2 : 0.006765 f+3 : 0.008305 f-3 : 0.007610 13 C s : 2.834719 s : 2.834719 pz : 1.104165 p : 3.074828 px : 0.926583 py : 1.044080 dz2 : 0.042737 d : 0.304954 dxz : 0.104151 dyz : 0.017922 dx2y2 : 0.075650 dxy : 0.064494 f0 : 0.004198 f : 0.038989 f+1 : 0.004984 f-1 : 0.003623 f+2 : 0.002087 f-2 : 0.007855 f+3 : 0.008126 f-3 : 0.008117 14 H s : 0.787976 s : 0.787976 pz : 0.013473 p : 0.062598 px : 0.041418 py : 0.007707 15 H s : 0.811417 s : 0.811417 pz : 0.032244 p : 0.062221 px : 0.018876 py : 0.011101 16 H s : 0.806359 s : 0.806359 pz : 0.013954 p : 0.064325 px : 0.036856 py : 0.013516 17 H s : 0.811535 s : 0.811535 pz : 0.028295 p : 0.062149 px : 0.021427 py : 0.012427 18 H s : 0.808501 s : 0.808501 pz : 0.030384 p : 0.062308 px : 0.013366 py : 0.018557 19 H s : 0.808439 s : 0.808439 pz : 0.030653 p : 0.062342 px : 0.015209 py : 0.016480 20 H s : 0.802656 s : 0.802656 pz : 0.013828 p : 0.062141 px : 0.037729 py : 0.010584 21 H s : 0.813312 s : 0.813312 pz : 0.032297 p : 0.062184 px : 0.016260 py : 0.013627 22 H s : 0.813234 s : 0.813234 pz : 0.027612 p : 0.062230 px : 0.019999 py : 0.014619 23 H s : 0.805852 s : 0.805852 pz : 0.014148 p : 0.066754 px : 0.014185 py : 0.038421 ***************************** * 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 7.0858 7.0000 -0.0858 3.1658 3.1658 0.0000 1 C 5.6849 6.0000 0.3151 4.3007 4.3007 -0.0000 2 N 7.0772 7.0000 -0.0772 3.2736 3.2736 -0.0000 3 C 5.7575 6.0000 0.2425 4.3200 4.3200 -0.0000 4 C 6.0542 6.0000 -0.0542 3.6872 3.6872 -0.0000 5 C 5.8017 6.0000 0.1983 4.0737 4.0737 -0.0000 6 N 7.0344 7.0000 -0.0344 3.4026 3.4026 0.0000 7 C 5.9621 6.0000 0.0379 3.9619 3.9619 0.0000 8 N 7.3620 7.0000 -0.3620 3.0621 3.0621 0.0000 9 C 6.2756 6.0000 -0.2756 3.8217 3.8217 -0.0000 10 O 8.4599 8.0000 -0.4599 2.0629 2.0629 0.0000 11 O 8.4460 8.0000 -0.4460 2.0815 2.0815 -0.0000 12 C 6.2745 6.0000 -0.2745 3.8207 3.8207 -0.0000 13 C 6.2709 6.0000 -0.2709 3.8077 3.8077 -0.0000 14 H 0.8060 1.0000 0.1940 0.9625 0.9625 0.0000 15 H 0.8539 1.0000 0.1461 0.9633 0.9633 -0.0000 16 H 0.8449 1.0000 0.1551 0.9850 0.9850 0.0000 17 H 0.8538 1.0000 0.1462 0.9628 0.9628 -0.0000 18 H 0.8455 1.0000 0.1545 0.9608 0.9608 -0.0000 19 H 0.8455 1.0000 0.1545 0.9612 0.9612 -0.0000 20 H 0.8413 1.0000 0.1587 0.9610 0.9610 -0.0000 21 H 0.8571 1.0000 0.1429 0.9654 0.9654 -0.0000 22 H 0.8571 1.0000 0.1429 0.9656 0.9656 -0.0000 23 H 0.8482 1.0000 0.1518 0.9915 0.9915 -0.0000 Mayer bond orders larger than 0.100000 B( 0-N , 1-C ) : 1.1524 B( 0-N , 3-C ) : 1.1390 B( 0-N , 13-C ) : 0.8892 B( 1-C , 2-N ) : 1.1714 B( 1-C , 10-O ) : 1.9211 B( 2-N , 5-C ) : 1.1484 B( 2-N , 9-C ) : 0.8896 B( 3-C , 4-C ) : 1.0828 B( 3-C , 11-O ) : 1.9826 B( 4-C , 5-C ) : 1.4228 B( 4-C , 6-N ) : 1.1350 B( 5-C , 8-N ) : 1.4111 B( 6-N , 7-C ) : 1.3319 B( 6-N , 12-C ) : 0.8952 B( 7-C , 8-N ) : 1.5310 B( 7-C , 14-H ) : 0.9410 B( 9-C , 15-H ) : 0.9630 B( 9-C , 16-H ) : 0.9600 B( 9-C , 17-H ) : 0.9633 B( 12-C , 18-H ) : 0.9615 B( 12-C , 19-H ) : 0.9616 B( 12-C , 20-H ) : 0.9570 B( 13-C , 21-H ) : 0.9649 B( 13-C , 22-H ) : 0.9647 B( 13-C , 23-H ) : 0.9570 ------- TIMINGS ------- Total SCF time: 0 days 0 hours 0 min 11 sec Total time .... 11.239 sec Sum of individual times .... 10.337 sec ( 92.0%) SCF preparation .... 0.946 sec ( 8.4%) Fock matrix formation .... 8.215 sec ( 73.1%) Startup .... 0.021 sec ( 0.3% of F) Split-RI-J .... 0.597 sec ( 7.3% of F) Chain of spheres X .... 6.151 sec ( 74.9% of F) XC integration .... 1.126 sec ( 13.7% of F) Basis function eval. .... 0.239 sec ( 21.2% of XC) Density eval. .... 0.220 sec ( 19.6% of XC) XC-Functional eval. .... 0.010 sec ( 0.9% of XC) XC-Potential eval. .... 0.151 sec ( 13.4% of XC) CPCM terms .... 0.924 sec ( 11.2% of F) Diagonalization .... 0.000 sec ( 0.0%) Density matrix formation .... 0.071 sec ( 0.6%) Total Energy calculation .... 0.052 sec ( 0.5%) Population analysis .... 0.170 sec ( 1.5%) Orbital Transformation .... 0.097 sec ( 0.9%) Orbital Orthonormalization .... 0.000 sec ( 0.0%) DIIS solution .... 0.119 sec ( 1.1%) SOSCF solution .... 0.667 sec ( 5.9%) Finished LeanSCF after 11.5 sec Maximum memory used throughout the entire LEANSCF-calculation: 54.3 MB ------------------------- -------------------- FINAL SINGLE POINT ENERGY -680.281556102020 ------------------------- -------------------- *** OPTIMIZATION RUN DONE *** Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified ************************************************************ * Program running with 40 parallel MPI-processes * * working on a common directory * ************************************************************ ------------------------------------------------------------------------------ ORCA PROPERTY CALCULATIONS ------------------------------------------------------------------------------ GBWName ... caffeine_opt_cpcm_wat.gbw Number of atoms ... 24 Number of basis functions ... 494 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 ... 0.013946 0.008437 0.064347 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 : -680.2815561020196355 Eh Basis : AO X Y Z Electronic contribution: -0.790571087 -0.905303709 0.011587823 Nuclear contribution : -1.379585059 1.090165117 0.177518729 ----------------------------------------- Total Dipole Moment : -2.170156146 0.184861408 0.189106552 ----------------------------------------- Magnitude (a.u.) : 2.186209671 Magnitude (Debye) : 5.556903371 -------------------- Rotational spectrum -------------------- Rotational constants in cm-1: 0.035668 0.023406 0.014246 Rotational constants in MHz : 1069.314641 701.690775 427.082009 Dipole components along the rotational axes: x,y,z [a.u.] : 2.132143 -0.483188 0.002641 x,y,z [Debye]: 5.419478 -1.228167 0.006712 Dipole moment calculation done in 0.1 sec Maximum memory used throughout the entire PROP-calculation: 30.8 MB Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified -------------------------------- 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 caffeine_opt_cpcm_wat.bibtex that contains the list in bibtex format You can import this file easily into all common literature databanks and citation aid programs 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.7019 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. Neese, F.; Wennmohs, F.; Hansen, A.; Becker, U. Efficient, approximate and parallel Hartree-Fock and hybrid DFT calculations. A 'chain-of-spheres' algorithm for the Hartree-Fock exchange Chem. Phys. 2009 356(1-3), 98-109 doi.org/10.1016/j.chemphys.2008.10.036 3. Garcia-Rates, M.; Neese, F. Effect of the Solute Cavity on the Solvation Energy and its Derivatives within the Framework of the Gaussian Charge Scheme J. Comput. Chem. 2020 41 , 922-939 doi.org/10.1002/jcc.26139 4. Helmich-Paris, B.; de Souza, B.; Neese, F.; Izsák, R. An improved chain of spheres for exchange algorithm J. Chem. Phys. 2021 155(10), 104109 doi.org/10.1063/5.0058766 5. 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. Izsak, R.; Neese, F. An overlap fitted chain of spheres exchange method J. Chem. Phys. 2011 135 , 144105 doi.org/10.1063/1.3646921 2. Izsak, R.; Hansen, A.; Neese, F. The resolution of identity and chain of spheres approximations for the LPNO-CCSD singles Fock term Molec. Phys. 2012 110 , 2413-2417 doi.org/10.1080/00268976.2012.687466 3. Neese, F. The ORCA program system WIRES Comput. Molec. Sci. 2012 2(1), 73-78 doi.org/10.1002/wcms.81 4. Izsak, R.; Neese, F.; Klopper, W. Robust fitting techniques in the chain of spheres approximation to the Fock exchange: The role of the complementary space J. Chem. Phys. 2013 139 , doi.org/10.1063/1.4819264 5. 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 6. 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 7. 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 ... 557.387 sec (= 9.290 min) Startup calculation ... 50.994 sec (= 0.850 min) 9.1 % SCF iterations ... 337.686 sec (= 5.628 min) 60.6 % Property calculations ... 1.090 sec (= 0.018 min) 0.2 % SCF Gradient evaluation ... 167.514 sec (= 2.792 min) 30.1 % Geometry relaxation ... 0.104 sec (= 0.002 min) 0.0 % ****ORCA TERMINATED NORMALLY**** TOTAL RUN TIME: 0 days 0 hours 9 minutes 32 seconds 268 msec