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 10:05:55 2026 * Host name: dirac.ttk.pte.hu * Process ID: 2825844 * Working dir.: /home/nora/SU/ORCA/P7_solvent *********************************** Your calculation utilizes the SMD solvation module Please cite in your paper: Marenich, A. V.; Cramer, C. J.; Truhlar, D. G. J. Phys. Chem. B 2009, 113, 6378 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: Geometry Optimization ===> : Switching off AutoStart For restart on a previous wavefunction, please use MOREAD ================================================================================ INPUT FILE ================================================================================ NAME = caffeine_opt_smd_wat.inp | 1> ! B3LYP def2-TZVP Opt TightSCF CPCM | 2> | 3> %cpcm | 4> smd true | 5> SMDsolvent "Water" | 6> end | 7> | 8> %pal | 9> nprocs 40 | 10> end | 11> | 12> * xyz 0 1 | 13> N 1.5808 0.7027 -0.2279 | 14> C 1.7062 -0.7374 -0.2126 | 15> N 0.5340 -1.5671 -0.3503 | 16> C 0.3231 1.3600 0.0274 | 17> C -0.8123 0.4553 0.0817 | 18> C -0.6967 -0.9322 -0.0662 | 19> N -2.1886 0.6990 0.2783 | 20> C -2.8512 -0.5205 0.2532 | 21> N -1.9537 -1.5188 0.0426 | 22> C 0.6568 -3.0274 -0.1675 | 23> O 2.8136 -1.2558 -0.1693 | 24> O 0.2849 2.5744 0.1591 | 25> C -2.8096 2.0031 0.5032 | 26> C 2.8301 1.5004 -0.1968 | 27> H -3.9271 -0.6787 0.3762 | 28> H 1.4823 -3.4046 -0.7865 | 29> H -0.2708 -3.5204 -0.4868 | 30> H 0.8567 -3.2990 0.8788 | 31> H -2.4123 2.7478 -0.2017 | 32> H -2.6042 2.3621 1.5221 | 33> H -3.8973 1.9344 0.3695 | 34> H 3.5959 1.0333 -0.8314 | 35> H 3.2249 1.5791 0.8255 | 36> H 2.6431 2.5130 -0.5793 | 37> * | 38> | 39> ****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 ( 0.0 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 ... 0.064 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 ... 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 1.6 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_smd_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 ( 0.2 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_smd_wat.en.tmp) **** Finished Guess after 1.1 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 ... 78.3550 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 SMD-CDS solvent descriptors: Soln ... 1.3328 Soln25 ... 1.3323 Sola ... 0.0000 Solb ... 0.0000 Solg ... 0.0000 Solc ... 0.0000 Solh ... 0.0000 Radii: Scheme ... Element-dependent radii Radius for N used is 3.5716 Bohr (= 1.8900 Ang.) Radius for C used is 3.4960 Bohr (= 1.8500 Ang.) Radius for O used is 2.8724 Bohr (= 1.5200 Ang.) Radius for H used is 2.2677 Bohr (= 1.2000 Ang.) Calculating surface ... done! ( 0.0s) Cavity surface points ... 1824 Cavity Volume ... 1274.6120 Cavity Surface-area ... 751.1089 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 -679.8663916716617450 0.00e+00 8.49e-03 6.09e-02 3.15e-01 0.700 1.6 2 -680.0609269111831736 -1.95e-01 6.75e-03 5.99e-02 1.21e-01 0.700 1.4 ***Turning on AO-DIIS*** 3 -680.1268429430759852 -6.59e-02 2.67e-03 1.97e-02 3.78e-02 0.700 1.1 4 -680.1702723884319539 -4.34e-02 3.68e-03 3.68e-02 1.74e-02 0.000 1.3 5 -680.2683551456237865 -9.81e-02 1.49e-03 1.47e-02 6.44e-03 0.000 1.1 *** Initializing SOSCF *** ---------------------------------------S-O-S-C-F-------------------------------------- Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec) -------------------------------------------------------------------------------------- 6 -680.2689113208688241 -5.56e-04 5.12e-04 4.37e-03 2.52e-03 1.4 *** Restarting incremental Fock matrix formation *** 7 -680.2689729150328048 -6.16e-05 2.64e-04 1.69e-03 4.67e-04 1.5 8 -680.2689495729852069 2.33e-05 1.46e-04 1.05e-03 9.07e-04 1.3 9 -680.2689852442714482 -3.57e-05 2.29e-05 2.09e-04 4.95e-05 1.2 10 -680.2689849068718786 3.37e-07 1.64e-05 1.34e-04 8.50e-05 1.3 11 -680.2689854488950232 -5.42e-07 5.88e-06 4.13e-05 9.95e-06 1.1 12 -680.2689854324870566 1.64e-08 3.47e-06 2.90e-05 1.22e-05 1.0 13 -680.2689854546616743 -2.22e-08 1.75e-06 1.45e-05 2.18e-06 1.0 *** Gradient check signals convergence *** ***************************************************** * SUCCESS * * SCF CONVERGED AFTER 13 CYCLES * ***************************************************** Recomputing exchange energy using gridx3 ... done ( 1.857 sec) Old exchange energy : -17.557393557 Eh New exchange energy : -17.557385246 Eh Exchange energy change after final integration : 0.000008311 Eh Total energy after final integration : -680.268977159 Eh SMD CDS free energy correction energy : 4.83320 Kcal/mol Total Energy after SMD CDS correction = -680.261274971 Eh **** ENERGY FILE WAS UPDATED (caffeine_opt_smd_wat.en.tmp) **** ---------------- TOTAL SCF ENERGY ---------------- Total Energy : -680.26127497090511 Eh -18510.85037 eV Components: Nuclear Repulsion : 912.85867996983495 Eh 24840.14753 eV Electronic Energy : -1593.09458320511976 Eh -43350.30750 eV One Electron Energy: -2736.94769606868749 Eh -74476.13310 eV Two Electron Energy: 1143.85311286356773 Eh 31125.82561 eV CPCM Dielectric : -0.03308223496294 Eh -0.90021 eV SMD CDS (Gcds) : 0.00770218788939 Eh 0.20959 eV Virial components: Potential Energy : -1356.55210529296846 Eh -36913.65944 eV Kinetic Energy : 676.29083032206347 Eh 18402.80907 eV Virial Ratio : 2.00587091303153 DFT components: N(Alpha) : 51.000040275085 electrons N(Beta) : 51.000040275085 electrons N(Total) : 102.000080550171 electrons E(X) : -69.884576053160 Eh E(C) : -4.142962259106 Eh E(XC) : -74.027538312266 Eh CPCM Solvation Model Properties: Surface-charge : -0.05007157563229 Corrected charge : -0.00000000000000 Outlying charge corr. : 0.00016799435980 Eh 0.00457 eV Free-energy (cav+disp) : 0.00770218788939 Eh 0.20959 eV --------------- SCF CONVERGENCE --------------- Last Energy change ... 2.2175e-08 Tolerance : 1.0000e-08 Last MAX-Density change ... 1.4526e-05 Tolerance : 1.0000e-07 Last RMS-Density change ... 1.7496e-06 Tolerance : 5.0000e-09 Last DIIS Error ... 2.5154e-03 Tolerance : 5.0000e-07 Last Orbital Gradient ... 2.1800e-06 Tolerance : 1.0000e-05 Last Orbital Rotation ... 5.3770e-06 Tolerance : 1.0000e-05 ---------------- ORBITAL ENERGIES ---------------- NO OCC E(Eh) E(eV) 0 2.0000 -19.117561 -520.2153 1 2.0000 -19.114861 -520.1418 2 2.0000 -14.393079 -391.6556 3 2.0000 -14.384294 -391.4165 4 2.0000 -14.381196 -391.3322 5 2.0000 -14.320206 -389.6726 6 2.0000 -10.330101 -281.0963 7 2.0000 -10.303712 -280.3782 8 2.0000 -10.257561 -279.1224 9 2.0000 -10.252214 -278.9769 10 2.0000 -10.220972 -278.1268 11 2.0000 -10.205668 -277.7103 12 2.0000 -10.204308 -277.6733 13 2.0000 -10.203216 -277.6436 14 2.0000 -1.076504 -29.2932 15 2.0000 -1.057291 -28.7704 16 2.0000 -1.020050 -27.7570 17 2.0000 -0.959562 -26.1110 18 2.0000 -0.929120 -25.2826 19 2.0000 -0.882940 -24.0260 20 2.0000 -0.784046 -21.3350 21 2.0000 -0.721717 -19.6389 22 2.0000 -0.714449 -19.4411 23 2.0000 -0.701575 -19.0908 24 2.0000 -0.644877 -17.5480 25 2.0000 -0.630834 -17.1659 26 2.0000 -0.593423 -16.1479 27 2.0000 -0.568599 -15.4724 28 2.0000 -0.526441 -14.3252 29 2.0000 -0.500016 -13.6061 30 2.0000 -0.495244 -13.4763 31 2.0000 -0.480590 -13.0775 32 2.0000 -0.467270 -12.7151 33 2.0000 -0.465208 -12.6589 34 2.0000 -0.457320 -12.4443 35 2.0000 -0.448833 -12.2134 36 2.0000 -0.442626 -12.0445 37 2.0000 -0.429989 -11.7006 38 2.0000 -0.408181 -11.1072 39 2.0000 -0.403527 -10.9805 40 2.0000 -0.397039 -10.8040 41 2.0000 -0.393269 -10.7014 42 2.0000 -0.390780 -10.6337 43 2.0000 -0.388585 -10.5739 44 2.0000 -0.322096 -8.7647 45 2.0000 -0.315917 -8.5965 46 2.0000 -0.298862 -8.1325 47 2.0000 -0.286719 -7.8020 48 2.0000 -0.280592 -7.6353 49 2.0000 -0.272730 -7.4214 50 2.0000 -0.227331 -6.1860 51 0.0000 -0.046541 -1.2664 52 0.0000 -0.003982 -0.1083 53 0.0000 0.018563 0.5051 54 0.0000 0.041508 1.1295 55 0.0000 0.059440 1.6174 56 0.0000 0.069952 1.9035 57 0.0000 0.076333 2.0771 58 0.0000 0.085856 2.3363 59 0.0000 0.095132 2.5887 60 0.0000 0.097481 2.6526 61 0.0000 0.105468 2.8699 *Only the first 10 virtual orbitals were printed. ******************************** * MULLIKEN POPULATION ANALYSIS * ******************************** ----------------------- MULLIKEN ATOMIC CHARGES ----------------------- 0 N : -0.094174 1 C : 0.342053 2 N : -0.103072 3 C : 0.275482 4 C : -0.040836 5 C : 0.173570 6 N : -0.031981 7 C : 0.040888 8 N : -0.374984 9 C : -0.288879 10 O : -0.475330 11 O : -0.471928 12 C : -0.298208 13 C : -0.298589 14 H : 0.215858 15 H : 0.156204 16 H : 0.161284 17 H : 0.153233 18 H : 0.158712 19 H : 0.157247 20 H : 0.165425 21 H : 0.159659 22 H : 0.158082 23 H : 0.160286 Sum of atomic charges: 0.0000000 -------------------------------- MULLIKEN REDUCED ORBITAL CHARGES -------------------------------- 0 N s : 3.446435 s : 3.446435 pz : 1.521525 p : 3.568565 px : 1.041598 py : 1.005442 dz2 : 0.005974 d : 0.074755 dxz : 0.012538 dyz : 0.009791 dx2y2 : 0.026151 dxy : 0.020301 f0 : 0.000713 f : 0.004420 f+1 : 0.000627 f-1 : 0.000601 f+2 : 0.000319 f-2 : 0.000383 f+3 : 0.001009 f-3 : 0.000767 1 C s : 3.072759 s : 3.072759 pz : 0.804929 p : 2.310132 px : 0.753314 py : 0.751889 dz2 : 0.008055 d : 0.251120 dxz : 0.057437 dyz : 0.041620 dx2y2 : 0.075650 dxy : 0.068358 f0 : 0.002762 f : 0.023936 f+1 : 0.001642 f-1 : 0.001327 f+2 : 0.002704 f-2 : 0.002936 f+3 : 0.008331 f-3 : 0.004235 2 N s : 3.452552 s : 3.452552 pz : 1.515524 p : 3.567944 px : 1.016431 py : 1.035989 dz2 : 0.006648 d : 0.078161 dxz : 0.011929 dyz : 0.013747 dx2y2 : 0.019288 dxy : 0.026549 f0 : 0.000707 f : 0.004416 f+1 : 0.000591 f-1 : 0.000656 f+2 : 0.000375 f-2 : 0.000360 f+3 : 0.000987 f-3 : 0.000740 3 C s : 3.110866 s : 3.110866 pz : 0.791313 p : 2.356413 px : 0.802553 py : 0.762547 dz2 : 0.010467 d : 0.236324 dxz : 0.029510 dyz : 0.059167 dx2y2 : 0.036557 dxy : 0.100623 f0 : 0.002396 f : 0.020916 f+1 : 0.001157 f-1 : 0.001733 f+2 : 0.003008 f-2 : 0.001713 f+3 : 0.007369 f-3 : 0.003541 4 C s : 3.188872 s : 3.188872 pz : 1.117233 p : 2.714556 px : 0.740391 py : 0.856933 dz2 : 0.007728 d : 0.123806 dxz : 0.029769 dyz : 0.017994 dx2y2 : 0.032510 dxy : 0.035805 f0 : 0.002028 f : 0.013601 f+1 : 0.001504 f-1 : 0.000830 f+2 : 0.002096 f-2 : 0.000738 f+3 : 0.003723 f-3 : 0.002683 5 C s : 3.109885 s : 3.109885 pz : 0.934439 p : 2.531902 px : 0.766572 py : 0.830892 dz2 : 0.008743 d : 0.168035 dxz : 0.042851 dyz : 0.029612 dx2y2 : 0.043294 dxy : 0.043535 f0 : 0.002126 f : 0.016608 f+1 : 0.001810 f-1 : 0.001009 f+2 : 0.002092 f-2 : 0.001822 f+3 : 0.004936 f-3 : 0.002812 6 N s : 3.461898 s : 3.461898 pz : 1.418121 p : 3.471561 px : 1.030389 py : 1.023051 dz2 : 0.006513 d : 0.093379 dxz : 0.017892 dyz : 0.016904 dx2y2 : 0.026839 dxy : 0.025231 f0 : 0.000797 f : 0.005143 f+1 : 0.000562 f-1 : 0.000647 f+2 : 0.000629 f-2 : 0.000464 f+3 : 0.000771 f-3 : 0.001273 7 C s : 3.199968 s : 3.199968 pz : 0.936769 p : 2.625268 px : 0.954009 py : 0.734489 dz2 : 0.005165 d : 0.119791 dxz : 0.011999 dyz : 0.036924 dx2y2 : 0.040933 dxy : 0.024769 f0 : 0.001866 f : 0.014086 f+1 : 0.001158 f-1 : 0.001193 f+2 : 0.000482 f-2 : 0.002678 f+3 : 0.003249 f-3 : 0.003461 8 N s : 3.589352 s : 3.589352 pz : 1.244621 p : 3.722942 px : 0.998280 py : 1.480041 dz2 : 0.006585 d : 0.059082 dxz : 0.011597 dyz : 0.010428 dx2y2 : 0.013242 dxy : 0.017231 f0 : 0.000562 f : 0.003607 f+1 : 0.000414 f-1 : 0.000326 f+2 : 0.000221 f-2 : 0.000610 f+3 : 0.000740 f-3 : 0.000734 9 C s : 3.291460 s : 3.291460 pz : 1.088869 p : 2.925679 px : 1.105695 py : 0.731114 dz2 : 0.009050 d : 0.065788 dxz : 0.004805 dyz : 0.025026 dx2y2 : 0.012530 dxy : 0.014378 f0 : 0.001286 f : 0.005951 f+1 : 0.000293 f-1 : 0.000708 f+2 : 0.001212 f-2 : 0.000007 f+3 : 0.000903 f-3 : 0.001543 10 O s : 3.824208 s : 3.824208 pz : 1.506891 p : 4.620806 px : 1.409214 py : 1.704701 dz2 : 0.002601 d : 0.028500 dxz : 0.008223 dyz : 0.001910 dx2y2 : 0.007837 dxy : 0.007929 f0 : 0.000204 f : 0.001816 f+1 : 0.000160 f-1 : 0.000056 f+2 : 0.000182 f-2 : 0.000256 f+3 : 0.000536 f-3 : 0.000422 11 O s : 3.823091 s : 3.823091 pz : 1.493436 p : 4.619132 px : 1.791816 py : 1.333880 dz2 : 0.002630 d : 0.027952 dxz : 0.000220 dyz : 0.009690 dx2y2 : 0.007758 dxy : 0.007654 f0 : 0.000182 f : 0.001752 f+1 : 0.000023 f-1 : 0.000201 f+2 : 0.000405 f-2 : 0.000026 f+3 : 0.000516 f-3 : 0.000398 12 C s : 3.303571 s : 3.303571 pz : 1.083186 p : 2.921631 px : 1.042881 py : 0.795565 dz2 : 0.008544 d : 0.067062 dxz : 0.004546 dyz : 0.025420 dx2y2 : 0.017035 dxy : 0.011517 f0 : 0.000968 f : 0.005943 f+1 : 0.000391 f-1 : 0.001021 f+2 : 0.000369 f-2 : 0.000712 f+3 : 0.001516 f-3 : 0.000966 13 C s : 3.296890 s : 3.296890 pz : 1.095789 p : 2.931191 px : 0.835117 py : 1.000285 dz2 : 0.006680 d : 0.064508 dxz : 0.022016 dyz : 0.008898 dx2y2 : 0.014469 dxy : 0.012446 f0 : 0.001162 f : 0.006001 f+1 : 0.000829 f-1 : 0.000165 f+2 : 0.000166 f-2 : 0.001192 f+3 : 0.001066 f-3 : 0.001420 14 H s : 0.762887 s : 0.762887 pz : 0.004232 p : 0.021256 px : 0.014729 py : 0.002294 15 H s : 0.822576 s : 0.822576 pz : 0.006997 p : 0.021220 px : 0.009570 py : 0.004654 16 H s : 0.817319 s : 0.817319 pz : 0.005006 p : 0.021396 px : 0.010798 py : 0.005592 17 H s : 0.825913 s : 0.825913 pz : 0.012267 p : 0.020854 px : 0.004650 py : 0.003938 18 H s : 0.820292 s : 0.820292 pz : 0.007702 p : 0.020996 px : 0.005077 py : 0.008217 19 H s : 0.821875 s : 0.821875 pz : 0.011970 p : 0.020878 px : 0.004260 py : 0.004647 20 H s : 0.813556 s : 0.813556 pz : 0.004411 p : 0.021018 px : 0.013380 py : 0.003227 21 H s : 0.819044 s : 0.819044 pz : 0.007182 p : 0.021297 px : 0.008541 py : 0.005574 22 H s : 0.820959 s : 0.820959 pz : 0.011833 p : 0.020960 px : 0.004995 py : 0.004132 23 H s : 0.818155 s : 0.818155 pz : 0.005385 p : 0.021559 px : 0.003817 py : 0.012358 ******************************* * LOEWDIN POPULATION ANALYSIS * ******************************* ---------------------- LOEWDIN ATOMIC CHARGES ---------------------- 0 N : 0.215844 1 C : -0.378188 2 N : 0.213354 3 C : -0.360184 4 C : -0.152592 5 C : -0.218418 6 N : 0.250402 7 C : -0.198226 8 N : 0.039353 9 C : -0.258614 10 O : 0.008189 11 O : 0.014918 12 C : -0.251937 13 C : -0.259966 14 H : 0.158047 15 H : 0.130477 16 H : 0.132718 17 H : 0.126268 18 H : 0.131261 19 H : 0.129842 20 H : 0.136930 21 H : 0.131617 22 H : 0.127281 23 H : 0.131621 ------------------------------- LOEWDIN REDUCED ORBITAL CHARGES ------------------------------- 0 N s : 2.924072 s : 2.924072 pz : 1.345306 p : 3.591973 px : 1.133409 py : 1.113257 dz2 : 0.019061 d : 0.251902 dxz : 0.034558 dyz : 0.029130 dx2y2 : 0.092572 dxy : 0.076580 f0 : 0.001477 f : 0.016210 f+1 : 0.001618 f-1 : 0.001863 f+2 : 0.001652 f-2 : 0.001958 f+3 : 0.005195 f-3 : 0.002446 1 C s : 2.742396 s : 2.742396 pz : 0.791149 p : 2.612632 px : 0.934678 py : 0.886805 dz2 : 0.059024 d : 0.887318 dxz : 0.163791 dyz : 0.120224 dx2y2 : 0.281312 dxy : 0.262966 f0 : 0.008201 f : 0.135842 f+1 : 0.010148 f-1 : 0.007867 f+2 : 0.017023 f-2 : 0.019455 f+3 : 0.049424 f-3 : 0.023725 2 N s : 2.911806 s : 2.911806 pz : 1.354396 p : 3.590433 px : 1.110960 py : 1.125078 dz2 : 0.020289 d : 0.266770 dxz : 0.035974 dyz : 0.037764 dx2y2 : 0.075535 dxy : 0.097209 f0 : 0.001459 f : 0.017637 f+1 : 0.001934 f-1 : 0.001808 f+2 : 0.002250 f-2 : 0.002370 f+3 : 0.005153 f-3 : 0.002664 3 C s : 2.734613 s : 2.734613 pz : 0.770618 p : 2.647030 px : 0.910947 py : 0.965464 dz2 : 0.059454 d : 0.855892 dxz : 0.093911 dyz : 0.177403 dx2y2 : 0.204782 dxy : 0.320342 f0 : 0.007928 f : 0.122649 f+1 : 0.006040 f-1 : 0.011142 f+2 : 0.021177 f-2 : 0.010710 f+3 : 0.045285 f-3 : 0.020370 4 C s : 2.703747 s : 2.703747 pz : 0.991011 p : 2.855960 px : 0.871271 py : 0.993679 dz2 : 0.045932 d : 0.520846 dxz : 0.090056 dyz : 0.061517 dx2y2 : 0.170054 dxy : 0.153286 f0 : 0.005247 f : 0.072039 f+1 : 0.007303 f-1 : 0.004700 f+2 : 0.013828 f-2 : 0.004306 f+3 : 0.020550 f-3 : 0.016105 5 C s : 2.712353 s : 2.712353 pz : 0.876501 p : 2.746995 px : 0.882224 py : 0.988270 dz2 : 0.054245 d : 0.669646 dxz : 0.127166 dyz : 0.097642 dx2y2 : 0.190947 dxy : 0.199646 f0 : 0.005752 f : 0.089424 f+1 : 0.008497 f-1 : 0.005428 f+2 : 0.013940 f-2 : 0.010884 f+3 : 0.029694 f-3 : 0.015231 6 N s : 2.885952 s : 2.885952 pz : 1.255570 p : 3.532422 px : 1.123726 py : 1.153126 dz2 : 0.019956 d : 0.310476 dxz : 0.052251 dyz : 0.044318 dx2y2 : 0.098165 dxy : 0.095787 f0 : 0.001443 f : 0.020747 f+1 : 0.001782 f-1 : 0.001978 f+2 : 0.003148 f-2 : 0.002535 f+3 : 0.002801 f-3 : 0.007060 7 C s : 2.811758 s : 2.811758 pz : 0.902357 p : 2.800862 px : 0.993531 py : 0.904974 dz2 : 0.039645 d : 0.506469 dxz : 0.029749 dyz : 0.115082 dx2y2 : 0.190069 dxy : 0.131924 f0 : 0.005027 f : 0.079137 f+1 : 0.005258 f-1 : 0.007062 f+2 : 0.003081 f-2 : 0.017049 f+3 : 0.018801 f-3 : 0.022858 8 N s : 3.085171 s : 3.085171 pz : 1.138706 p : 3.665003 px : 1.107284 py : 1.419012 dz2 : 0.018017 d : 0.192520 dxz : 0.040319 dyz : 0.014626 dx2y2 : 0.051946 dxy : 0.067613 f0 : 0.001112 f : 0.017953 f+1 : 0.001817 f-1 : 0.000991 f+2 : 0.000845 f-2 : 0.003303 f+3 : 0.005030 f-3 : 0.004854 9 C s : 2.846851 s : 2.846851 pz : 1.107092 p : 3.076061 px : 1.111268 py : 0.857700 dz2 : 0.050684 d : 0.298720 dxz : 0.026193 dyz : 0.088266 dx2y2 : 0.068476 dxy : 0.065102 f0 : 0.005422 f : 0.036982 f+1 : 0.000994 f-1 : 0.004938 f+2 : 0.008303 f-2 : 0.002922 f+3 : 0.006078 f-3 : 0.008325 10 O s : 3.404005 s : 3.404005 pz : 1.408766 p : 4.515825 px : 1.508065 py : 1.598995 dz2 : 0.007947 d : 0.065952 dxz : 0.013226 dyz : 0.002957 dx2y2 : 0.020175 dxy : 0.021647 f0 : 0.000529 f : 0.006029 f+1 : 0.000829 f-1 : 0.000256 f+2 : 0.000407 f-2 : 0.000563 f+3 : 0.001621 f-3 : 0.001825 11 O s : 3.400173 s : 3.400173 pz : 1.399023 p : 4.513435 px : 1.630142 py : 1.484270 dz2 : 0.007684 d : 0.065523 dxz : 0.000360 dyz : 0.015429 dx2y2 : 0.023345 dxy : 0.018704 f0 : 0.000500 f : 0.005952 f+1 : 0.000096 f-1 : 0.000952 f+2 : 0.000915 f-2 : 0.000084 f+3 : 0.001666 f-3 : 0.001739 12 C s : 2.842768 s : 2.842768 pz : 1.102235 p : 3.073575 px : 1.059975 py : 0.911366 dz2 : 0.051062 d : 0.298017 dxz : 0.014896 dyz : 0.096430 dx2y2 : 0.079981 dxy : 0.055648 f0 : 0.004567 f : 0.037576 f+1 : 0.003150 f-1 : 0.004670 f+2 : 0.003403 f-2 : 0.006971 f+3 : 0.008487 f-3 : 0.006329 13 C s : 2.847641 s : 2.847641 pz : 1.110781 p : 3.079804 px : 0.929048 py : 1.039975 dz2 : 0.042081 d : 0.295887 dxz : 0.085121 dyz : 0.033946 dx2y2 : 0.066160 dxy : 0.068579 f0 : 0.005226 f : 0.036634 f+1 : 0.004162 f-1 : 0.002149 f+2 : 0.002913 f-2 : 0.007278 f+3 : 0.006790 f-3 : 0.008116 14 H s : 0.779158 s : 0.779158 pz : 0.012877 p : 0.062795 px : 0.042281 py : 0.007638 15 H s : 0.808172 s : 0.808172 pz : 0.021193 p : 0.061351 px : 0.028151 py : 0.012007 16 H s : 0.805359 s : 0.805359 pz : 0.015366 p : 0.061923 px : 0.032168 py : 0.014389 17 H s : 0.812239 s : 0.812239 pz : 0.036472 p : 0.061494 px : 0.014177 py : 0.010845 18 H s : 0.807358 s : 0.807358 pz : 0.023560 p : 0.061380 px : 0.015695 py : 0.022125 19 H s : 0.809229 s : 0.809229 pz : 0.035100 p : 0.060929 px : 0.013115 py : 0.012714 20 H s : 0.802074 s : 0.802074 pz : 0.013478 p : 0.060996 px : 0.038079 py : 0.009438 21 H s : 0.806510 s : 0.806510 pz : 0.021752 p : 0.061872 px : 0.023047 py : 0.017073 22 H s : 0.811302 s : 0.811302 pz : 0.035219 p : 0.061418 px : 0.013869 py : 0.012330 23 H s : 0.805953 s : 0.805953 pz : 0.016360 p : 0.062426 px : 0.011236 py : 0.034829 ***************************** * 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 7.0942 7.0000 -0.0942 3.1753 3.1753 -0.0000 1 C 5.6579 6.0000 0.3421 4.2313 4.2313 0.0000 2 N 7.1031 7.0000 -0.1031 3.2594 3.2594 -0.0000 3 C 5.7245 6.0000 0.2755 4.2330 4.2330 0.0000 4 C 6.0408 6.0000 -0.0408 3.7102 3.7102 0.0000 5 C 5.8264 6.0000 0.1736 4.0836 4.0836 0.0000 6 N 7.0320 7.0000 -0.0320 3.3684 3.3684 0.0000 7 C 5.9591 6.0000 0.0409 3.9269 3.9269 -0.0000 8 N 7.3750 7.0000 -0.3750 3.0436 3.0436 0.0000 9 C 6.2889 6.0000 -0.2889 3.8197 3.8197 0.0000 10 O 8.4753 8.0000 -0.4753 2.0209 2.0209 -0.0000 11 O 8.4719 8.0000 -0.4719 2.0326 2.0326 -0.0000 12 C 6.2982 6.0000 -0.2982 3.8163 3.8163 -0.0000 13 C 6.2986 6.0000 -0.2986 3.8199 3.8199 -0.0000 14 H 0.7841 1.0000 0.2159 0.9559 0.9559 -0.0000 15 H 0.8438 1.0000 0.1562 0.9670 0.9670 -0.0000 16 H 0.8387 1.0000 0.1613 0.9743 0.9743 0.0000 17 H 0.8468 1.0000 0.1532 0.9608 0.9608 0.0000 18 H 0.8413 1.0000 0.1587 0.9645 0.9645 -0.0000 19 H 0.8428 1.0000 0.1572 0.9550 0.9550 -0.0000 20 H 0.8346 1.0000 0.1654 0.9575 0.9575 -0.0000 21 H 0.8403 1.0000 0.1597 0.9673 0.9673 -0.0000 22 H 0.8419 1.0000 0.1581 0.9589 0.9589 -0.0000 23 H 0.8397 1.0000 0.1603 0.9718 0.9718 -0.0000 Mayer bond orders larger than 0.100000 B( 0-N , 1-C ) : 1.1420 B( 0-N , 3-C ) : 1.1385 B( 0-N , 13-C ) : 0.8911 B( 1-C , 2-N ) : 1.1407 B( 1-C , 10-O ) : 1.8675 B( 2-N , 5-C ) : 1.1309 B( 2-N , 9-C ) : 0.9000 B( 3-C , 4-C ) : 1.0789 B( 3-C , 11-O ) : 1.9007 B( 4-C , 5-C ) : 1.4207 B( 4-C , 6-N ) : 1.1386 B( 5-C , 8-N ) : 1.4110 B( 6-N , 7-C ) : 1.2989 B( 6-N , 12-C ) : 0.8956 B( 7-C , 8-N ) : 1.5211 B( 7-C , 14-H ) : 0.9337 B( 9-C , 15-H ) : 0.9591 B( 9-C , 16-H ) : 0.9553 B( 9-C , 17-H ) : 0.9605 B( 12-C , 18-H ) : 0.9608 B( 12-C , 19-H ) : 0.9578 B( 12-C , 20-H ) : 0.9560 B( 13-C , 21-H ) : 0.9566 B( 13-C , 22-H ) : 0.9631 B( 13-C , 23-H ) : 0.9543 ------- TIMINGS ------- Total SCF time: 0 days 0 hours 0 min 20 sec Total time .... 20.657 sec Sum of individual times .... 19.708 sec ( 95.4%) SCF preparation .... 0.859 sec ( 4.2%) Fock matrix formation .... 15.843 sec ( 76.7%) Startup .... 0.039 sec ( 0.2% of F) Split-RI-J .... 1.377 sec ( 8.7% of F) Chain of spheres X .... 10.871 sec ( 68.6% of F) XC integration .... 2.042 sec ( 12.9% of F) XC Preparation .... 0.000 sec ( 0.0% of XC) Basis function eval. .... 0.524 sec ( 25.7% of XC) Density eval. .... 0.478 sec ( 23.4% of XC) XC-Functional eval. .... 0.023 sec ( 1.1% of XC) XC-Potential eval. .... 0.372 sec ( 18.2% of XC) CPCM terms .... 1.993 sec ( 12.6% of F) Diagonalization .... 0.000 sec ( 0.0%) Density matrix formation .... 0.195 sec ( 0.9%) Total Energy calculation .... 0.307 sec ( 1.5%) Population analysis .... 0.098 sec ( 0.5%) Orbital Transformation .... 0.662 sec ( 3.2%) Orbital Orthonormalization .... 0.000 sec ( 0.0%) DIIS solution .... 1.117 sec ( 5.4%) SOSCF solution .... 0.626 sec ( 3.0%) Finished LeanSCF after 20.8 sec Maximum memory used throughout the entire LEANSCF-calculation: 52.9 MB ------------------------- -------------------- FINAL SINGLE POINT ENERGY -680.261274970905 ------------------------- -------------------- Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no 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 ( 0.7 sec) CPCM gradient ... done ( 0.7 sec) SMD gradient ... done ( 0.0 sec) ------------------ CARTESIAN GRADIENT ------------------ 1 N : 0.024504717 0.027077275 -0.005947753 2 C : 0.008065603 0.000738378 0.009367406 3 N : 0.005378126 -0.034176893 -0.018471205 4 C : -0.005728550 0.014563540 0.005212362 5 C : 0.002852902 0.015800961 0.000953085 6 C : 0.021646371 -0.007419401 0.001290680 7 N : 0.009048896 0.014413539 0.001351747 8 C : -0.058210139 -0.007730427 0.006842041 9 N : -0.006758620 -0.008226123 0.000546815 10 C : -0.006074027 0.003257891 0.003446132 11 O : 0.004243322 -0.002401944 -0.000719070 12 O : 0.000886126 -0.007263440 -0.001800519 13 C : 0.001042294 -0.009670822 -0.002212121 14 C : -0.001483468 0.000556773 0.001228995 15 H : -0.011588224 -0.006919521 0.000780129 16 H : 0.005814330 -0.003937065 -0.003493519 17 H : -0.005485348 -0.007149815 -0.001134332 18 H : 0.001290007 -0.004053273 0.003903814 19 H : 0.002849215 0.007054594 -0.003207055 20 H : 0.000740388 0.002984590 0.004935311 21 H : -0.007260375 0.003285284 -0.000158129 22 H : 0.008194294 -0.000670841 -0.004116565 23 H : 0.002910263 0.001093279 0.004162702 24 H : 0.003121897 0.008793463 -0.002760951 Difference to translation invariance: : 0.0000000000 0.0000000000 0.0000000000 Difference to rotation invariance: : 0.0000179317 -0.0002212689 0.0003985658 Norm of the Cartesian gradient ... 0.0948292002 RMS gradient ... 0.0111757284 MAX gradient ... 0.0582101385 ------- TIMINGS ------- Total SCF gradient time .... 7.692 sec Densities .... 0.004 sec ( 0.1%) One electron gradient .... 0.097 sec ( 1.3%) RI-J Coulomb gradient .... 0.415 sec ( 5.4%) COSX gradient .... 5.687 sec ( 73.9%) XC gradient .... 0.738 sec ( 9.6%) CPCM gradient .... 0.739 sec ( 9.6%) A-Matrix (El+Nuc) .... 0.005 sec ( 0.1%) Potential .... 0.734 sec ( 9.5%) SMD gradient .... 0.003 sec ( 0.0%) 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 .... -680.261274971 Eh Current gradient norm .... 0.094829200 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 .... 0.970864271 Lowest eigenvalues of augmented Hessian: -0.026962491 0.013545810 0.014120883 0.015780548 0.016781396 Length of the computed step .... 0.246821386 The final length of the internal step .... 0.246821386 Converting the step to Cartesian space: Initial RMS(Int)= 0.0226260794 Transforming coordinates: Iter 0: RMS(Cart)= 0.0665866204 RMS(Int)= 0.5761749804 done Storing new coordinates .... done .--------------------. ----------------------|Geometry convergence|------------------------- Item value Tolerance Converged --------------------------------------------------------------------- RMS gradient 0.0105680339 0.0001000000 NO MAX gradient 0.0384359125 0.0003000000 NO RMS step 0.0226260794 0.0020000000 NO MAX step 0.0789429624 0.0040000000 NO ------------------------------------------------------------------------- ........................................................ Max(Bonds) 0.0418 Max(Angles) 3.10 Max(Dihed) 1.59 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 0.033265 -0.0361 1.4095 2. B(N 2,C 1) 1.4427 0.038436 -0.0418 1.4009 3. B(C 3,N 0) 1.4419 0.022605 -0.0240 1.4179 4. B(C 4,C 3) 1.4528 0.022823 -0.0230 1.4298 5. B(C 5,C 4) 1.4001 0.023103 -0.0194 1.3808 6. B(C 5,N 2) 1.4137 0.029049 -0.0289 1.3848 7. B(N 6,C 4) 1.4115 0.030140 -0.0288 1.3826 8. B(C 7,N 6) 1.3881 0.036433 -0.0328 1.3554 9. B(N 8,C 7) 1.3588 0.026974 -0.0223 1.3366 10. B(N 8,C 5) 1.3914 0.036501 -0.0333 1.3581 11. B(C 9,N 2) 1.4768 0.011717 -0.0143 1.4625 12. B(O 10,C 1) 1.2235 0.004833 -0.0024 1.2211 13. B(O 11,C 3) 1.2221 -0.007440 0.0037 1.2258 14. B(C 12,N 6) 1.4618 0.004284 -0.0050 1.4569 15. B(C 13,N 0) 1.4826 0.015963 -0.0199 1.4627 16. B(H 14,C 7) 1.0944 0.012480 -0.0173 1.0771 17. B(H 15,C 9) 1.0986 0.007687 -0.0108 1.0878 18. B(H 16,C 9) 1.0979 0.008178 -0.0115 1.0864 19. B(H 17,C 9) 1.0993 0.004951 -0.0070 1.0923 20. B(H 18,C 12) 1.0997 0.007864 -0.0111 1.0886 21. B(H 19,C 12) 1.0996 0.005689 -0.0080 1.0916 22. B(H 20,C 12) 1.0980 0.007003 -0.0098 1.0882 23. B(H 21,C 13) 1.0988 0.008377 -0.0118 1.0870 24. B(H 22,C 13) 1.0987 0.004995 -0.0070 1.0917 25. B(H 23,C 13) 1.0985 0.008534 -0.0120 1.0865 26. A(C 3,N 0,C 13) 119.08 0.006432 -0.93 118.15 27. A(C 1,N 0,C 13) 117.56 0.008114 -1.15 116.41 28. A(C 1,N 0,C 3) 121.86 -0.014608 2.20 124.06 29. A(N 0,C 1,N 2) 120.09 0.010308 -1.38 118.72 30. A(N 0,C 1,O 10) 120.06 -0.004705 0.67 120.74 31. A(N 2,C 1,O 10) 119.68 -0.005683 0.79 120.47 32. A(C 1,N 2,C 9) 119.29 0.009573 -1.18 118.12 33. A(C 1,N 2,C 5) 115.46 -0.009028 1.42 116.88 34. A(C 5,N 2,C 9) 119.45 -0.000945 0.37 119.82 35. A(N 0,C 3,C 4) 113.86 0.011060 -1.40 112.46 36. A(N 0,C 3,O 11) 119.96 -0.006451 0.82 120.77 37. A(C 4,C 3,O 11) 126.18 -0.004614 0.59 126.77 38. A(C 3,C 4,N 6) 131.28 -0.000005 -0.01 131.27 39. A(C 3,C 4,C 5) 123.27 -0.000023 -0.09 123.18 40. A(C 5,C 4,N 6) 105.45 0.000028 0.10 105.55 41. A(N 2,C 5,C 4) 122.56 0.002066 -0.35 122.21 42. A(C 4,C 5,N 8) 109.57 -0.010822 1.46 111.03 43. A(N 2,C 5,N 8) 127.80 0.008740 -1.08 126.72 44. A(C 7,N 6,C 12) 125.71 -0.005388 0.70 126.41 45. A(C 4,N 6,C 12) 126.13 -0.008645 1.16 127.29 46. A(C 4,N 6,C 7) 108.13 0.014034 -1.86 106.28 47. A(N 8,C 7,H 14) 124.09 0.006479 -0.71 123.38 48. A(N 6,C 7,H 14) 126.46 0.017220 -2.38 124.08 49. A(N 6,C 7,N 8) 109.45 -0.023699 3.10 112.54 50. A(C 5,N 8,C 7) 107.40 0.020458 -2.80 104.61 51. A(H 15,C 9,H 17) 108.35 -0.002349 0.54 108.89 52. A(N 2,C 9,H 17) 112.16 0.002898 -0.48 111.68 53. A(H 15,C 9,H 16) 108.47 -0.002434 0.38 108.85 54. A(N 2,C 9,H 16) 109.74 0.004875 -0.89 108.85 55. A(H 16,C 9,H 17) 108.63 -0.003874 0.57 109.20 56. A(N 2,C 9,H 15) 109.41 0.000592 -0.07 109.34 57. A(H 19,C 12,H 20) 108.56 -0.002426 0.34 108.90 58. A(H 18,C 12,H 20) 108.80 -0.002410 0.27 109.07 59. A(N 6,C 12,H 20) 110.26 0.005368 -0.99 109.27 60. A(H 18,C 12,H 19) 107.78 -0.002356 0.63 108.41 61. A(N 6,C 12,H 19) 110.76 -0.000047 0.05 110.81 62. A(N 6,C 12,H 18) 110.61 0.001575 -0.24 110.37 63. A(H 21,C 13,H 23) 108.02 -0.004808 0.74 108.76 64. A(N 0,C 13,H 23) 110.20 0.005764 -1.01 109.19 65. A(H 21,C 13,H 22) 108.51 -0.002724 0.54 109.05 66. A(N 0,C 13,H 22) 111.15 0.000122 -0.00 111.15 67. A(H 22,C 13,H 23) 108.61 -0.002705 0.48 109.09 68. A(N 0,C 13,H 21) 110.27 0.003986 -0.69 109.58 69. D(N 2,C 1,N 0,C 13) -174.99 0.001432 -0.71 -175.70 70. D(O 10,C 1,N 0,C 3) -165.59 -0.000734 0.21 -165.38 71. D(O 10,C 1,N 0,C 13) 0.32 0.000033 0.62 0.94 72. D(N 2,C 1,N 0,C 3) 19.11 0.000665 -1.12 17.99 73. D(C 5,N 2,C 1,O 10) 165.17 -0.000317 0.27 165.44 74. D(C 5,N 2,C 1,N 0) -19.51 -0.001669 1.59 -17.92 75. D(C 9,N 2,C 1,N 0) -172.57 -0.000352 0.13 -172.44 76. D(C 9,N 2,C 1,O 10) 12.11 0.001000 -1.19 10.92 77. D(O 11,C 3,N 0,C 13) 5.85 0.000323 -0.84 5.00 78. D(O 11,C 3,N 0,C 1) 171.55 0.001270 -0.45 171.10 79. D(C 4,C 3,N 0,C 1) -9.33 0.000951 0.13 -9.20 80. D(C 4,C 3,N 0,C 13) -175.03 0.000005 -0.26 -175.29 81. D(N 6,C 4,C 3,N 0) -178.57 0.000333 -0.38 -178.96 82. D(C 5,C 4,C 3,O 11) -179.42 -0.000116 0.66 -178.76 83. D(C 5,C 4,C 3,N 0) 1.52 0.000231 0.03 1.55 84. D(N 6,C 4,C 3,O 11) 0.48 -0.000014 0.24 0.73 85. D(N 8,C 5,C 4,N 6) -0.30 -0.000250 0.18 -0.12 86. D(N 8,C 5,C 4,C 3) 179.62 -0.000170 -0.14 179.48 87. D(N 2,C 5,C 4,C 3) -3.32 -0.000233 0.39 -2.93 88. D(N 8,C 5,N 2,C 9) -18.46 0.000161 0.81 -17.65 89. D(N 2,C 5,C 4,N 6) 176.76 -0.000312 0.71 177.47 90. D(N 8,C 5,N 2,C 1) -171.47 -0.001526 -0.21 -171.68 91. D(C 4,C 5,N 2,C 9) 165.05 0.000887 0.09 165.14 92. D(C 4,C 5,N 2,C 1) 12.04 -0.000800 -0.93 11.11 93. D(C 12,N 6,C 4,C 5) 178.97 0.000194 -0.20 178.78 94. D(C 12,N 6,C 4,C 3) -0.94 0.000105 0.16 -0.78 95. D(C 7,N 6,C 4,C 5) 0.37 0.000169 -0.07 0.30 96. D(C 7,N 6,C 4,C 3) -179.54 0.000080 0.29 -179.26 97. D(H 14,C 7,N 6,C 4) 179.96 -0.000009 -0.05 179.91 98. D(N 8,C 7,N 6,C 12) -178.92 0.000154 0.03 -178.89 99. D(N 8,C 7,N 6,C 4) -0.32 0.000119 -0.08 -0.40 100. D(H 14,C 7,N 6,C 12) 1.36 0.000025 0.06 1.42 101. D(C 5,N 8,C 7,H 14) 179.85 -0.000137 0.16 180.01 102. D(C 5,N 8,C 7,N 6) 0.13 -0.000302 0.20 0.32 103. D(C 7,N 8,C 5,C 4) 0.12 0.000340 -0.24 -0.12 104. D(C 7,N 8,C 5,N 2) -176.75 0.000706 -0.84 -177.58 105. D(H 17,C 9,N 2,C 1) 69.63 -0.001859 1.05 70.68 106. D(H 16,C 9,N 2,C 5) 38.50 0.001893 -0.95 37.55 107. D(H 16,C 9,N 2,C 1) -169.52 -0.001490 0.83 -168.69 108. D(H 15,C 9,N 2,C 5) 157.40 0.002208 -1.06 156.34 109. D(H 15,C 9,N 2,C 1) -50.62 -0.001175 0.72 -49.90 110. D(H 20,C 12,N 6,C 4) 165.63 -0.000207 0.66 166.29 111. D(H 19,C 12,N 6,C 7) 104.17 0.000508 0.30 104.47 112. D(H 19,C 12,N 6,C 4) -74.19 0.000236 0.47 -73.72 113. D(H 18,C 12,N 6,C 7) -136.40 -0.001446 0.96 -135.44 114. D(H 18,C 12,N 6,C 4) 45.24 -0.001718 1.13 46.38 115. D(H 23,C 13,N 0,C 1) 159.05 0.000701 -0.23 158.82 116. D(H 22,C 13,N 0,C 3) 85.82 -0.001120 0.55 86.37 117. D(H 22,C 13,N 0,C 1) -80.49 0.001218 -0.31 -80.80 118. D(H 21,C 13,N 0,C 3) -153.80 -0.001812 0.77 -153.03 119. D(H 21,C 13,N 0,C 1) 39.89 0.000527 -0.09 39.80 ---------------------------------------------------------------------------- Geometry step timings: Preparation and reading OPT file: 0.000 s ( 0.562 %) Internal coordinates : 0.000 s ( 0.670 %) B/P matrices and projection : 0.002 s (37.260 %) Hessian update/contruction : 0.001 s (13.789 %) Making the step : 0.001 s (29.890 %) Converting the step to Cartesian: 0.000 s ( 3.609 %) Storing new data : 0.000 s ( 0.908 %) Checking convergence : 0.000 s ( 0.735 %) Final printing : 0.001 s (12.557 %) 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 : 33.057 s Time for complete geometry iter : 33.819 s ************************************************************* * GEOMETRY OPTIMIZATION CYCLE 2 * ************************************************************* --------------------------------- CARTESIAN COORDINATES (ANGSTROEM) --------------------------------- N 1.536681 0.669727 -0.220661 C 1.674406 -0.733077 -0.215915 N 0.523416 -1.522829 -0.335103 C 0.316962 1.348848 0.027344 C -0.802417 0.460734 0.076292 C -0.688349 -0.907473 -0.069419 N -2.149881 0.701376 0.271036 C -2.760155 -0.508461 0.239783 N -1.901035 -1.510752 0.029978 C 0.658562 -2.968558 -0.160298 O 2.779085 -1.251509 -0.171686 O 0.294476 2.566250 0.168968 C -2.792457 1.988418 0.501324 C 2.776548 1.445246 -0.191771 H -3.820233 -0.652933 0.364144 H 1.475041 -3.331595 -0.780618 H -0.263257 -3.448148 -0.477466 H 0.860801 -3.231986 0.880308 H -2.423537 2.728189 -0.206934 H -2.589777 2.347750 1.511974 H -3.867866 1.880554 0.374697 H 3.518000 0.970561 -0.829326 H 3.172681 1.516958 0.822963 H 2.580906 2.445413 -0.568314 ---------------------------- CARTESIAN COORDINATES (A.U.) ---------------------------- NO LB ZA FRAG MASS X Y Z 0 N 7.0000 0 14.007 2.903905 1.265601 -0.416988 1 C 6.0000 0 12.011 3.164169 -1.385315 -0.408020 2 N 7.0000 0 14.007 0.989114 -2.877730 -0.633253 3 C 6.0000 0 12.011 0.598972 2.548952 0.051673 4 C 6.0000 0 12.011 -1.516348 0.870661 0.144171 5 C 6.0000 0 12.011 -1.300791 -1.714876 -0.131183 6 N 7.0000 0 14.007 -4.062687 1.325408 0.512184 7 C 6.0000 0 12.011 -5.215936 -0.960852 0.453125 8 N 7.0000 0 14.007 -3.592436 -2.854908 0.056650 9 C 6.0000 0 12.011 1.244502 -5.609762 -0.302920 10 O 8.0000 0 15.999 5.251709 -2.365009 -0.324439 11 O 8.0000 0 15.999 0.556479 4.849509 0.319303 12 C 6.0000 0 12.011 -5.276980 3.757565 0.947364 13 C 6.0000 0 12.011 5.246915 2.731119 -0.362395 14 H 1.0000 0 1.008 -7.219194 -1.233865 0.688132 15 H 1.0000 0 1.008 2.787423 -6.295803 -1.475153 16 H 1.0000 0 1.008 -0.497484 -6.516055 -0.902280 17 H 1.0000 0 1.008 1.626678 -6.107568 1.663542 18 H 1.0000 0 1.008 -4.579821 5.155530 -0.391049 19 H 1.0000 0 1.008 -4.893969 4.436604 2.857217 20 H 1.0000 0 1.008 -7.309207 3.553732 0.708076 21 H 1.0000 0 1.008 6.648056 1.834095 -1.567199 22 H 1.0000 0 1.008 5.995498 2.866635 1.555174 23 H 1.0000 0 1.008 4.877206 4.621160 -1.073958 -------------------------------- INTERNAL COORDINATES (ANGSTROEM) -------------------------------- N 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 1.409557242471 0.00000000 0.00000000 N 2 1 0 1.400960895964 118.71544903 0.00000000 C 1 2 3 1.417893944157 124.06497191 17.99585276 C 4 1 2 1.429738216706 112.45558486 350.81114113 C 5 4 1 1.380664341257 123.17997734 1.54711269 N 5 4 1 1.382568201476 131.28095372 181.03082643 C 7 5 4 1.355402015342 106.27280734 180.75250696 N 8 7 5 1.336672055524 112.55307024 359.59858383 C 3 2 1 1.462516150040 118.10988999 187.56144815 O 2 1 3 1.221082491167 120.73374775 176.62735943 O 4 1 2 1.225818376666 120.77472543 171.09882746 C 7 5 4 1.456850320325 127.29403476 359.22670650 C 1 2 3 1.462714867090 116.40815118 184.31360933 H 8 7 5 1.077081247741 124.07034093 179.91216749 H 10 3 2 1.087763389858 109.33649801 310.09373749 H 10 3 2 1.086439800793 108.84857062 191.30593330 H 10 3 2 1.092317416429 111.67674622 70.67546000 H 13 7 5 1.088573866838 110.36753044 46.37647015 H 13 7 5 1.091610742408 110.80951295 286.28333314 H 13 7 5 1.088196891278 109.26432978 166.29472440 H 14 1 2 1.086992511567 109.57711686 39.80290086 H 14 1 2 1.091672303390 111.14756303 279.20788875 H 14 1 2 1.086459042248 109.18366398 158.82117392 --------------------------- INTERNAL COORDINATES (A.U.) --------------------------- N 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 2.663677158356 0.00000000 0.00000000 N 2 1 0 2.647432417704 118.71544903 0.00000000 C 1 2 3 2.679431241403 124.06497191 17.99585276 C 4 1 2 2.701813672776 112.45558486 350.81114113 C 5 4 1 2.609077487847 123.17997734 1.54711269 N 5 4 1 2.612675262258 131.28095372 181.03082643 C 7 5 4 2.561338610362 106.27280734 180.75250696 N 8 7 5 2.525944115806 112.55307024 359.59858383 C 3 2 1 2.763754990012 118.10988999 187.56144815 O 2 1 3 2.307511495232 120.73374775 176.62735943 O 4 1 2 2.316461021827 120.77472543 171.09882746 C 7 5 4 2.753048123530 127.29403476 359.22670650 C 1 2 3 2.764130510816 116.40815118 184.31360933 H 8 7 5 2.035388582213 124.07034093 179.91216749 H 10 3 2 2.055574905337 109.33649801 310.09373749 H 10 3 2 2.053073684491 108.84857062 191.30593330 H 10 3 2 2.064180768362 111.67674622 70.67546000 H 13 7 5 2.057106484868 110.36753044 46.37647015 H 13 7 5 2.062845347998 110.80951295 286.28333314 H 13 7 5 2.056394104299 109.26432978 166.29472440 H 14 1 2 2.054118156486 109.57711686 39.80290086 H 14 1 2 2.062961681395 111.14756303 279.20788875 H 14 1 2 2.053110045571 109.18366398 158.82117392 Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no 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 ... 33962 la=0 lb=0: 3950 shell pairs la=1 lb=0: 4380 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= 927.648414669306 Eh Diagonalization of the overlap matrix: Smallest eigenvalue ... 3.867e-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 ... 116128 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 ... 14825 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 ... 32440 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 ... 71236 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_smd_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 ... 78.3550 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 SMD-CDS solvent descriptors: Soln ... 1.3328 Soln25 ... 1.3323 Sola ... 0.0000 Solb ... 0.0000 Solg ... 0.0000 Solc ... 0.0000 Solh ... 0.0000 Radii: Scheme ... Element-dependent radii Radius for N used is 3.5716 Bohr (= 1.8900 Ang.) Radius for C used is 3.4960 Bohr (= 1.8500 Ang.) Radius for O used is 2.8724 Bohr (= 1.5200 Ang.) Radius for H used is 2.2677 Bohr (= 1.2000 Ang.) Calculating surface ... done! ( 0.0s) Cavity surface points ... 1799 Cavity Volume ... 1252.4343 Cavity Surface-area ... 735.4524 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 -680.2814776097900449 0.00e+00 6.47e-04 2.55e-03 1.51e-02 0.700 1.6 2 -680.2826643668097404 -1.19e-03 5.50e-04 2.25e-03 1.03e-02 0.700 1.2 ***Turning on AO-DIIS*** 3 -680.2835031854037879 -8.39e-04 4.30e-04 2.16e-03 7.25e-03 0.700 1.0 4 -680.2840935506478672 -5.90e-04 1.10e-03 6.15e-03 5.35e-03 0.000 1.2 *** Initializing SOSCF *** ---------------------------------------S-O-S-C-F-------------------------------------- Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec) -------------------------------------------------------------------------------------- 5 -680.2855432110009133 -1.45e-03 1.12e-04 7.94e-04 9.54e-04 1.1 *** Restarting incremental Fock matrix formation *** 6 -680.2855511730806484 -7.96e-06 9.29e-05 7.39e-04 2.29e-04 1.5 7 -680.2855515403875870 -3.67e-07 4.52e-05 3.64e-04 1.34e-04 1.2 8 -680.2855530394151629 -1.50e-06 1.40e-05 1.07e-04 3.18e-05 1.5 9 -680.2855530008919231 3.85e-08 7.36e-06 6.64e-05 3.86e-05 1.4 10 -680.2855531036775574 -1.03e-07 6.07e-06 5.40e-05 6.41e-06 1.1 11 -680.2855531086443079 -4.97e-09 2.98e-06 2.29e-05 6.68e-06 1.3 **** Energy Check signals convergence **** ***************************************************** * SUCCESS * * SCF CONVERGED AFTER 11 CYCLES * ***************************************************** Recomputing exchange energy using gridx3 ... done ( 1.888 sec) Old exchange energy : -17.605969186 Eh New exchange energy : -17.605943109 Eh Exchange energy change after final integration : 0.000026077 Eh Total energy after final integration : -680.285527032 Eh SMD CDS free energy correction energy : 4.67031 Kcal/mol Total Energy after SMD CDS correction = -680.278084421 Eh **** ENERGY FILE WAS UPDATED (caffeine_opt_smd_wat.en.tmp) **** ---------------- TOTAL SCF ENERGY ---------------- Total Energy : -680.27808442108312 Eh -18511.30777 eV Components: Nuclear Repulsion : 927.64841466930625 Eh 25242.59667 eV Electronic Energy : -1607.90037258707548 Eh -43753.19351 eV One Electron Energy: -2766.10933758846886 Eh -75269.66171 eV Two Electron Energy: 1158.20896500139338 Eh 31516.46820 eV CPCM Dielectric : -0.03359519113192 Eh -0.91417 eV SMD CDS (Gcds) : 0.00744261056721 Eh 0.20252 eV Virial components: Potential Energy : -1357.46438100822274 Eh -36938.48372 eV Kinetic Energy : 677.18629658713962 Eh 18427.17595 eV Virial Ratio : 2.00456563850971 DFT components: N(Alpha) : 51.000043718706 electrons N(Beta) : 51.000043718706 electrons N(Total) : 102.000087437413 electrons E(X) : -70.051501314798 Eh E(C) : -4.155959687649 Eh E(XC) : -74.207461002447 Eh CPCM Solvation Model Properties: Surface-charge : -0.04941962804958 Corrected charge : 0.00000000000000 Outlying charge corr. : 0.00016509478810 Eh 0.00449 eV Free-energy (cav+disp) : 0.00744261056721 Eh 0.20252 eV --------------- SCF CONVERGENCE --------------- Last Energy change ... 4.9668e-09 Tolerance : 1.0000e-08 Last MAX-Density change ... 2.2931e-05 Tolerance : 1.0000e-07 Last RMS-Density change ... 2.9800e-06 Tolerance : 5.0000e-09 Last DIIS Error ... 9.5360e-04 Tolerance : 5.0000e-07 Last Orbital Gradient ... 6.6755e-06 Tolerance : 1.0000e-05 Last Orbital Rotation ... 1.2380e-05 Tolerance : 1.0000e-05 Total SCF time: 0 days 0 hours 0 min 18 sec Finished LeanSCF after 18.4 sec Maximum memory used throughout the entire LEANSCF-calculation: 53.4 MB ------------------------- -------------------- FINAL SINGLE POINT ENERGY -680.278084421083 ------------------------- -------------------- Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no 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 ( 0.8 sec) CPCM gradient ... done ( 0.9 sec) SMD gradient ... done ( 0.0 sec) ------------------ CARTESIAN GRADIENT ------------------ 1 N : 0.011016111 0.011265736 -0.004478010 2 C : 0.008594618 0.000303717 0.007250525 3 N : -0.001192437 -0.015806902 -0.012920436 4 C : -0.002727588 0.009601304 0.003226263 5 C : -0.005921212 0.000787606 0.000675087 6 C : 0.003760533 0.000578096 0.004632965 7 N : 0.009262624 0.005270706 -0.000276973 8 C : -0.014976624 -0.002442508 0.002039242 9 N : -0.001083716 -0.001085703 -0.000217493 10 C : -0.002654728 0.003685642 0.003053491 11 O : -0.007128092 0.002314148 -0.000730498 12 O : 0.000487249 -0.007473110 -0.001291199 13 C : 0.001072497 -0.004535479 -0.002111381 14 C : -0.002800515 -0.001937750 0.001057035 15 H : 0.000783237 -0.003779924 -0.000469655 16 H : 0.000932855 -0.000685424 -0.000276954 17 H : -0.000204176 -0.001345856 0.000051524 18 H : 0.000403510 -0.001495996 0.000103544 19 H : 0.000367987 0.001891055 0.000702880 20 H : -0.000367054 0.001230638 0.000676644 21 H : -0.000765012 0.002004926 0.000162747 22 H : 0.001402048 0.000512776 -0.000499033 23 H : 0.000264662 0.000154493 0.000258143 24 H : 0.001473222 0.000987812 -0.000618460 Difference to translation invariance: : 0.0000000000 -0.0000000000 0.0000000000 Difference to rotation invariance: : 0.0003331810 -0.0002159880 -0.0000319943 Norm of the Cartesian gradient ... 0.0395837855 RMS gradient ... 0.0046649939 MAX gradient ... 0.0158069024 ------- TIMINGS ------- Total SCF gradient time .... 7.975 sec Densities .... 0.004 sec ( 0.1%) One electron gradient .... 0.093 sec ( 1.2%) RI-J Coulomb gradient .... 0.470 sec ( 5.9%) COSX gradient .... 5.723 sec ( 71.8%) XC gradient .... 0.771 sec ( 9.7%) CPCM gradient .... 0.899 sec ( 11.3%) A-Matrix (El+Nuc) .... 0.005 sec ( 0.1%) Potential .... 0.894 sec ( 11.2%) SMD gradient .... 0.008 sec ( 0.1%) 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 .... -680.278084421 Eh Current gradient norm .... 0.039583785 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 .... 0.972240833 Lowest eigenvalues of augmented Hessian: -0.003642654 0.013552005 0.014120887 0.015811386 0.016781056 Length of the computed step .... 0.240663004 The final length of the internal step .... 0.240663004 Converting the step to Cartesian space: Initial RMS(Int)= 0.0220615414 Transforming coordinates: Iter 0: RMS(Cart)= 0.0332971452 RMS(Int)= 0.0222212211 done Storing new coordinates .... done The predicted energy change is .... -0.001926816 Previously predicted energy change .... -0.014302534 Actually observed energy change .... -0.016809450 Ratio of predicted to observed change .... 1.175277787 New trust radius .... 0.450000000 .--------------------. ----------------------|Geometry convergence|------------------------- Item value Tolerance Converged --------------------------------------------------------------------- Energy change -0.0168094502 0.0000050000 NO RMS gradient 0.0027571533 0.0001000000 NO MAX gradient 0.0117501230 0.0003000000 NO RMS step 0.0220615414 0.0020000000 NO MAX step 0.0764610426 0.0040000000 NO ------------------------------------------------------------------------- ........................................................ Max(Bonds) 0.0192 Max(Angles) 1.56 Max(Dihed) 4.38 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) 1.4096 0.008535 -0.0140 1.3956 2. B(N 2,C 1) 1.4010 0.011750 -0.0192 1.3818 3. B(C 3,N 0) 1.4179 0.005494 -0.0086 1.4093 4. B(C 4,C 3) 1.4297 0.006285 -0.0093 1.4204 5. B(C 5,C 4) 1.3807 0.003917 -0.0052 1.3755 6. B(C 5,N 2) 1.3848 0.005532 -0.0089 1.3759 7. B(N 6,C 4) 1.3826 -0.000184 -0.0008 1.3817 8. B(C 7,N 6) 1.3554 0.010466 -0.0141 1.3413 9. B(N 8,C 7) 1.3367 0.003605 -0.0051 1.3315 10. B(N 8,C 5) 1.3581 0.005305 -0.0080 1.3501 11. B(C 9,N 2) 1.4625 0.000057 -0.0007 1.4619 12. B(O 10,C 1) 1.2211 -0.007458 0.0048 1.2258 13. B(O 11,C 3) 1.2258 -0.007580 0.0051 1.2310 14. B(C 12,N 6) 1.4569 0.000297 -0.0007 1.4562 15. B(C 13,N 0) 1.4627 0.000140 -0.0010 1.4617 16. B(H 14,C 7) 1.0771 -0.000318 -0.0000 1.0770 17. B(H 15,C 9) 1.0878 0.001084 -0.0025 1.0853 18. B(H 16,C 9) 1.0864 0.000751 -0.0019 1.0846 19. B(H 17,C 9) 1.0923 0.000539 -0.0013 1.0910 20. B(H 18,C 12) 1.0886 0.000953 -0.0022 1.0863 21. B(H 19,C 12) 1.0916 0.000963 -0.0022 1.0895 22. B(H 20,C 12) 1.0882 0.000538 -0.0014 1.0868 23. B(H 21,C 13) 1.0870 0.001028 -0.0024 1.0846 24. B(H 22,C 13) 1.0917 0.000340 -0.0009 1.0908 25. B(H 23,C 13) 1.0865 0.000861 -0.0021 1.0844 26. A(C 3,N 0,C 13) 118.15 0.003626 -0.59 117.56 27. A(C 1,N 0,C 13) 116.41 0.001935 -0.24 116.16 28. A(C 1,N 0,C 3) 124.06 -0.005743 1.47 125.53 29. A(N 0,C 1,N 2) 118.72 0.004808 -0.92 117.79 30. A(N 0,C 1,O 10) 120.73 -0.001324 0.35 121.09 31. A(N 2,C 1,O 10) 120.46 -0.003531 0.72 121.18 32. A(C 1,N 2,C 9) 118.11 0.003495 0.03 118.14 33. A(C 1,N 2,C 5) 116.88 -0.004423 1.56 118.44 34. A(C 5,N 2,C 9) 119.81 0.000093 0.75 120.57 35. A(N 0,C 3,C 4) 112.46 0.002475 -0.41 112.05 36. A(N 0,C 3,O 11) 120.77 -0.001705 0.28 121.06 37. A(C 4,C 3,O 11) 126.77 -0.000770 0.12 126.89 38. A(C 3,C 4,N 6) 131.28 -0.002339 0.39 131.67 39. A(C 3,C 4,C 5) 123.18 0.001451 -0.28 122.90 40. A(C 5,C 4,N 6) 105.54 0.000888 -0.11 105.42 41. A(N 2,C 5,C 4) 122.20 0.001093 -0.27 121.94 42. A(C 4,C 5,N 8) 111.02 -0.001578 0.40 111.42 43. A(N 2,C 5,N 8) 126.73 0.000470 -0.08 126.65 44. A(C 7,N 6,C 12) 126.41 0.000575 -0.09 126.33 45. A(C 4,N 6,C 12) 127.29 -0.003232 0.64 127.94 46. A(C 4,N 6,C 7) 106.27 0.002656 -0.56 105.72 47. A(N 8,C 7,H 14) 123.38 -0.001216 0.33 123.71 48. A(N 6,C 7,H 14) 124.07 0.006672 -1.39 122.68 49. A(N 6,C 7,N 8) 112.55 -0.005456 1.06 113.61 50. A(C 5,N 8,C 7) 104.61 0.003491 -0.79 103.82 51. A(H 15,C 9,H 17) 108.89 -0.000795 0.28 109.17 52. A(N 2,C 9,H 17) 111.68 0.001747 -0.43 111.25 53. A(H 15,C 9,H 16) 108.85 -0.000674 0.19 109.04 54. A(N 2,C 9,H 16) 108.85 0.001172 -0.34 108.51 55. A(H 16,C 9,H 17) 109.19 -0.001573 0.31 109.51 56. A(N 2,C 9,H 15) 109.34 0.000064 0.01 109.35 57. A(H 19,C 12,H 20) 108.90 -0.001459 0.29 109.18 58. A(H 18,C 12,H 20) 109.06 -0.001467 0.26 109.32 59. A(N 6,C 12,H 20) 109.26 0.002758 -0.74 108.52 60. A(H 18,C 12,H 19) 108.41 -0.001731 0.60 109.01 61. A(N 6,C 12,H 19) 110.81 0.000608 -0.11 110.70 62. A(N 6,C 12,H 18) 110.37 0.001184 -0.26 110.11 63. A(H 21,C 13,H 23) 108.76 -0.001914 0.49 109.25 64. A(N 0,C 13,H 23) 109.18 0.002023 -0.52 108.67 65. A(H 21,C 13,H 22) 109.05 -0.000668 0.21 109.25 66. A(N 0,C 13,H 22) 111.15 -0.000157 0.03 111.17 67. A(H 22,C 13,H 23) 109.09 -0.000462 0.09 109.18 68. A(N 0,C 13,H 21) 109.58 0.001119 -0.27 109.30 69. D(N 2,C 1,N 0,C 13) -175.69 0.000718 -0.38 -176.06 70. D(O 10,C 1,N 0,C 3) -165.38 0.000012 -0.98 -166.36 71. D(O 10,C 1,N 0,C 13) 0.94 -0.000299 1.85 2.79 72. D(N 2,C 1,N 0,C 3) 18.00 0.001030 -3.21 14.79 73. D(C 5,N 2,C 1,O 10) 165.44 -0.000753 2.18 167.62 74. D(C 5,N 2,C 1,N 0) -17.92 -0.001692 4.38 -13.54 75. D(C 9,N 2,C 1,N 0) -172.44 0.000230 -0.92 -173.36 76. D(C 9,N 2,C 1,O 10) 10.92 0.001168 -3.12 7.81 77. D(O 11,C 3,N 0,C 13) 5.00 0.000771 -2.29 2.71 78. D(O 11,C 3,N 0,C 1) 171.10 0.000212 0.64 171.74 79. D(C 4,C 3,N 0,C 1) -9.19 0.000332 0.45 -8.74 80. D(C 4,C 3,N 0,C 13) -175.29 0.000891 -2.48 -177.77 81. D(N 6,C 4,C 3,N 0) -178.97 0.000020 0.06 -178.91 82. D(C 5,C 4,C 3,O 11) -178.76 0.000083 0.40 -178.36 83. D(C 5,C 4,C 3,N 0) 1.55 -0.000044 0.60 2.15 84. D(N 6,C 4,C 3,O 11) 0.72 0.000146 -0.14 0.58 85. D(N 8,C 5,C 4,N 6) -0.12 -0.000081 0.08 -0.04 86. D(N 8,C 5,C 4,C 3) 179.48 -0.000048 -0.34 179.14 87. D(N 2,C 5,C 4,C 3) -2.93 -0.000420 0.80 -2.13 88. D(N 8,C 5,N 2,C 9) -17.65 -0.001071 3.44 -14.21 89. D(N 2,C 5,C 4,N 6) 177.47 -0.000454 1.22 178.69 90. D(N 8,C 5,N 2,C 1) -171.71 0.000008 -1.67 -173.38 91. D(C 4,C 5,N 2,C 9) 165.15 -0.000590 2.07 167.23 92. D(C 4,C 5,N 2,C 1) 11.09 0.000489 -3.04 8.06 93. D(C 12,N 6,C 4,C 5) 178.78 0.000062 -0.07 178.71 94. D(C 12,N 6,C 4,C 3) -0.77 0.000001 0.40 -0.37 95. D(C 7,N 6,C 4,C 5) 0.30 0.000054 -0.11 0.19 96. D(C 7,N 6,C 4,C 3) -179.25 -0.000007 0.36 -178.89 97. D(H 14,C 7,N 6,C 4) 179.91 -0.000023 0.03 179.94 98. D(N 8,C 7,N 6,C 12) -178.89 0.000079 0.04 -178.85 99. D(N 8,C 7,N 6,C 4) -0.40 0.000010 0.10 -0.30 100. D(H 14,C 7,N 6,C 12) 1.42 0.000045 -0.03 1.39 101. D(C 5,N 8,C 7,H 14) -179.99 -0.000000 0.02 -179.97 102. D(C 5,N 8,C 7,N 6) 0.32 -0.000062 -0.04 0.28 103. D(C 7,N 8,C 5,C 4) -0.11 0.000068 -0.02 -0.14 104. D(C 7,N 8,C 5,N 2) -177.57 0.000447 -1.23 -178.80 105. D(H 17,C 9,N 2,C 1) 70.68 -0.001150 2.32 73.00 106. D(H 16,C 9,N 2,C 5) 37.56 0.001890 -3.50 34.05 107. D(H 16,C 9,N 2,C 1) -168.69 -0.001230 2.21 -166.48 108. D(H 15,C 9,N 2,C 5) 156.35 0.001801 -3.47 152.88 109. D(H 15,C 9,N 2,C 1) -49.91 -0.001319 2.25 -47.66 110. D(H 20,C 12,N 6,C 4) 166.29 -0.000399 1.65 167.94 111. D(H 19,C 12,N 6,C 7) 104.46 -0.000040 1.50 105.97 112. D(H 19,C 12,N 6,C 4) -73.72 -0.000060 1.46 -72.26 113. D(H 18,C 12,N 6,C 7) -135.44 -0.001036 2.02 -133.42 114. D(H 18,C 12,N 6,C 4) 46.38 -0.001057 1.97 48.35 115. D(H 23,C 13,N 0,C 1) 158.82 0.000054 -0.48 158.34 116. D(H 22,C 13,N 0,C 3) 86.37 -0.000919 2.36 88.72 117. D(H 22,C 13,N 0,C 1) -80.79 0.000701 -0.69 -81.48 118. D(H 21,C 13,N 0,C 3) -153.04 -0.001116 2.45 -150.59 119. D(H 21,C 13,N 0,C 1) 39.80 0.000503 -0.59 39.21 ---------------------------------------------------------------------------- Geometry step timings: Preparation and reading OPT file: 0.000 s ( 0.545 %) Internal coordinates : 0.000 s ( 0.659 %) B/P matrices and projection : 0.002 s (39.019 %) Hessian update/contruction : 0.000 s (11.174 %) Making the step : 0.001 s (29.707 %) Converting the step to Cartesian: 0.000 s ( 3.588 %) Storing new data : 0.000 s ( 0.863 %) Checking convergence : 0.000 s ( 0.886 %) Final printing : 0.001 s (13.536 %) 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 : 31.044 s Time for complete geometry iter : 31.791 s ************************************************************* * GEOMETRY OPTIMIZATION CYCLE 3 * ************************************************************* --------------------------------- CARTESIAN COORDINATES (ANGSTROEM) --------------------------------- N 1.527852 0.648745 -0.188789 C 1.674901 -0.739002 -0.207746 N 0.528468 -1.506434 -0.286427 C 0.324021 1.340945 0.051489 C -0.795471 0.467353 0.084320 C -0.683243 -0.896038 -0.057786 N -2.143733 0.707884 0.267049 C -2.735799 -0.495085 0.228441 N -1.886887 -1.501493 0.029177 C 0.663201 -2.956417 -0.158297 O 2.785023 -1.258083 -0.177922 O 0.312374 2.563065 0.198226 C -2.802590 1.986846 0.492077 C 2.764760 1.427565 -0.196762 H -3.798768 -0.623999 0.344654 H 1.467985 -3.300924 -0.799756 H -0.265224 -3.417839 -0.476771 H 0.878018 -3.244001 0.871984 H -2.458114 2.717266 -0.234508 H -2.592206 2.357276 1.494792 H -3.874600 1.847140 0.380645 H 3.481118 0.955680 -0.860441 H 3.193112 1.497123 0.803954 H 2.544404 2.425125 -0.560302 ---------------------------- CARTESIAN COORDINATES (A.U.) ---------------------------- NO LB ZA FRAG MASS X Y Z 0 N 7.0000 0 14.007 2.887222 1.225950 -0.356759 1 C 6.0000 0 12.011 3.165105 -1.396511 -0.392584 2 N 7.0000 0 14.007 0.998660 -2.846747 -0.541269 3 C 6.0000 0 12.011 0.612310 2.534019 0.097300 4 C 6.0000 0 12.011 -1.503223 0.883169 0.159341 5 C 6.0000 0 12.011 -1.291143 -1.693266 -0.109199 6 N 7.0000 0 14.007 -4.051069 1.337708 0.504650 7 C 6.0000 0 12.011 -5.169910 -0.935575 0.431691 8 N 7.0000 0 14.007 -3.565700 -2.837410 0.055136 9 C 6.0000 0 12.011 1.253268 -5.586818 -0.299138 10 O 8.0000 0 15.999 5.262930 -2.377433 -0.336223 11 O 8.0000 0 15.999 0.590301 4.843492 0.374592 12 C 6.0000 0 12.011 -5.296128 3.754594 0.929891 13 C 6.0000 0 12.011 5.224639 2.697706 -0.371825 14 H 1.0000 0 1.008 -7.178630 -1.179187 0.651301 15 H 1.0000 0 1.008 2.774089 -6.237842 -1.511320 16 H 1.0000 0 1.008 -0.501202 -6.458779 -0.900966 17 H 1.0000 0 1.008 1.659213 -6.130273 1.647810 18 H 1.0000 0 1.008 -4.645162 5.134889 -0.443156 19 H 1.0000 0 1.008 -4.898559 4.454605 2.824747 20 H 1.0000 0 1.008 -7.321933 3.490589 0.719314 21 H 1.0000 0 1.008 6.578359 1.805974 -1.625998 22 H 1.0000 0 1.008 6.034107 2.829152 1.519254 23 H 1.0000 0 1.008 4.808228 4.582822 -1.058818 -------------------------------- INTERNAL COORDINATES (ANGSTROEM) -------------------------------- N 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 1.395644356591 0.00000000 0.00000000 N 2 1 0 1.381829463758 117.74844134 0.00000000 C 1 2 3 1.409285210010 125.50048312 14.80166686 C 4 1 2 1.420388216912 112.03105898 351.32425221 C 5 4 1 1.375363409052 122.88691512 2.12312969 N 5 4 1 1.381686054553 131.68853216 181.04961802 C 7 5 4 1.341330691911 105.71122020 181.14391974 N 8 7 5 1.331620831385 113.62376909 359.69525826 C 3 2 1 1.461855124667 117.99586130 186.61656059 O 2 1 3 1.225848625133 121.07342492 178.81819800 O 4 1 2 1.230953137544 121.06788010 171.76706468 C 7 5 4 1.456183943253 127.94065537 359.65126794 C 1 2 3 1.461698906443 116.14023454 184.00912449 H 8 7 5 1.077045374256 122.67496078 179.93248743 H 10 3 2 1.085280068554 109.35363230 312.31449732 H 10 3 2 1.084577931872 108.50279834 193.49191723 H 10 3 2 1.091021737997 111.24562914 72.98425371 H 13 7 5 1.086326135337 110.10327395 48.35204655 H 13 7 5 1.089456907293 110.70081368 287.74651282 H 13 7 5 1.086802406854 108.51475001 167.94799412 H 14 1 2 1.084580443066 109.29511821 39.25342316 H 14 1 2 1.090759667978 111.17943918 278.56580682 H 14 1 2 1.084363501457 108.66501457 158.36802781 --------------------------- INTERNAL COORDINATES (A.U.) --------------------------- N 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 2.637385614309 0.00000000 0.00000000 N 2 1 0 2.611279250285 117.74844134 0.00000000 C 1 2 3 2.663163091504 125.50048312 14.80166686 C 4 1 2 2.684144733813 112.03105898 351.32425221 C 5 4 1 2.599060177725 122.88691512 2.12312969 N 5 4 1 2.611008246163 131.68853216 181.04961802 C 7 5 4 2.534747662735 105.71122020 181.14391974 N 8 7 5 2.516398685542 113.62376909 359.69525826 C 3 2 1 2.762505833090 117.99586130 186.61656059 O 2 1 3 2.316518183146 121.07342492 178.81819800 O 4 1 2 2.326164313649 121.06788010 171.76706468 C 7 5 4 2.751788853361 127.94065537 359.65126794 C 1 2 3 2.762210623429 116.14023454 184.00912449 H 8 7 5 2.035320791150 122.67496078 179.93248743 H 10 3 2 2.050882108170 109.35363230 312.31449732 H 10 3 2 2.049555262134 108.50279834 193.49191723 H 10 3 2 2.061732290970 111.24562914 72.98425371 H 13 7 5 2.052858887909 110.10327395 48.35204655 H 13 7 5 2.058775189492 110.70081368 287.74651282 H 13 7 5 2.053758910641 108.51475001 167.94799412 H 14 1 2 2.049560007601 109.29511821 39.25342316 H 14 1 2 2.061237050406 111.17943918 278.56580682 H 14 1 2 2.049150047375 108.66501457 158.36802781 Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no 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 ... 15721 Total number of primitive shell pairs ... 58308 Primitive shell pairs kept ... 34060 la=0 lb=0: 3961 shell pairs la=1 lb=0: 4386 shell pairs la=1 lb=1: 1232 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: 1106 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 ( 0.0 sec) Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 931.116198330549 Eh Diagonalization of the overlap matrix: Smallest eigenvalue ... 3.660e-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 ... 0.030 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 ... 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 ... 14821 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 ... 32415 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 ... 71197 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_smd_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 ... 78.3550 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 SMD-CDS solvent descriptors: Soln ... 1.3328 Soln25 ... 1.3323 Sola ... 0.0000 Solb ... 0.0000 Solg ... 0.0000 Solc ... 0.0000 Solh ... 0.0000 Radii: Scheme ... Element-dependent radii Radius for N used is 3.5716 Bohr (= 1.8900 Ang.) Radius for C used is 3.4960 Bohr (= 1.8500 Ang.) Radius for O used is 2.8724 Bohr (= 1.5200 Ang.) Radius for H used is 2.2677 Bohr (= 1.2000 Ang.) Calculating surface ... done! ( 0.0s) Cavity surface points ... 1795 Cavity Volume ... 1246.9343 Cavity Surface-area ... 731.5620 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 -680.2851767054856964 0.00e+00 4.59e-04 2.82e-03 1.55e-02 0.700 1.8 2 -680.2859179551288662 -7.41e-04 4.07e-04 2.50e-03 1.19e-02 0.700 1.1 ***Turning on AO-DIIS*** 3 -680.2864917924988504 -5.74e-04 3.27e-04 2.02e-03 8.90e-03 0.700 1.3 4 -680.2869101188583727 -4.18e-04 8.34e-04 4.55e-03 6.38e-03 0.000 1.0 *** Initializing SOSCF *** ---------------------------------------S-O-S-C-F-------------------------------------- Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec) -------------------------------------------------------------------------------------- 5 -680.2879510631211133 -1.04e-03 7.91e-05 5.30e-04 3.24e-04 1.5 *** Restarting incremental Fock matrix formation *** 6 -680.2879545353295043 -3.47e-06 9.03e-05 5.26e-04 1.38e-04 1.5 7 -680.2879547657856847 -2.30e-07 3.56e-05 2.30e-04 1.13e-04 1.2 8 -680.2879555002851930 -7.34e-07 2.10e-05 1.27e-04 4.27e-05 1.2 9 -680.2879555323471550 -3.21e-08 8.50e-06 5.78e-05 3.56e-05 1.1 10 -680.2879555827192917 -5.04e-08 6.43e-06 4.68e-05 7.11e-06 1.0 11 -680.2879555918840424 -9.16e-09 2.44e-06 2.27e-05 6.65e-06 1.2 **** Energy Check signals convergence **** ***************************************************** * SUCCESS * * SCF CONVERGED AFTER 11 CYCLES * ***************************************************** Recomputing exchange energy using gridx3 ... done ( 1.857 sec) Old exchange energy : -17.617650556 Eh New exchange energy : -17.617626694 Eh Exchange energy change after final integration : 0.000023863 Eh Total energy after final integration : -680.287931731 Eh SMD CDS free energy correction energy : 4.78998 Kcal/mol Total Energy after SMD CDS correction = -680.280298413 Eh **** ENERGY FILE WAS UPDATED (caffeine_opt_smd_wat.en.tmp) **** ---------------- TOTAL SCF ENERGY ---------------- Total Energy : -680.28029841265595 Eh -18511.36802 eV Components: Nuclear Repulsion : 931.11619833054863 Eh 25336.95986 eV Electronic Energy : -1611.36942301582826 Eh -43847.59117 eV One Electron Energy: -2772.92208835803240 Eh -75455.04608 eV Two Electron Energy: 1161.55266534220414 Eh 31607.45492 eV CPCM Dielectric : -0.03473090853944 Eh -0.94508 eV SMD CDS (Gcds) : 0.00763331849453 Eh 0.20771 eV Virial components: Potential Energy : -1357.68163107020337 Eh -36944.39540 eV Kinetic Energy : 677.40133265754741 Eh 18433.02738 eV Virial Ratio : 2.00425001489710 DFT components: N(Alpha) : 51.000044310009 electrons N(Beta) : 51.000044310009 electrons N(Total) : 102.000088620019 electrons E(X) : -70.091856877958 Eh E(C) : -4.159158576020 Eh E(XC) : -74.251015453978 Eh CPCM Solvation Model Properties: Surface-charge : -0.04934190286367 Corrected charge : 0.00000000000000 Outlying charge corr. : 0.00016487743511 Eh 0.00449 eV Free-energy (cav+disp) : 0.00763331849453 Eh 0.20771 eV --------------- SCF CONVERGENCE --------------- Last Energy change ... 9.1648e-09 Tolerance : 1.0000e-08 Last MAX-Density change ... 2.2676e-05 Tolerance : 1.0000e-07 Last RMS-Density change ... 2.4354e-06 Tolerance : 5.0000e-09 Last DIIS Error ... 3.2428e-04 Tolerance : 5.0000e-07 Last Orbital Gradient ... 6.6480e-06 Tolerance : 1.0000e-05 Last Orbital Rotation ... 1.2887e-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: 53.5 MB ------------------------- -------------------- FINAL SINGLE POINT ENERGY -680.280298412656 ------------------------- -------------------- Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no 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 ( 5.5 sec) XC gradient ... done ( 0.8 sec) CPCM gradient ... done ( 0.9 sec) SMD gradient ... done ( 0.0 sec) ------------------ CARTESIAN GRADIENT ------------------ 1 N : 0.001633812 0.000933213 -0.002557302 2 C : 0.004235374 0.000385704 0.001485653 3 N : -0.001088742 -0.003116004 -0.007480954 4 C : -0.000720030 0.003107567 0.002686125 5 C : -0.003666199 -0.003603833 -0.000350713 6 C : -0.001732475 0.002145524 0.003843123 7 N : 0.002717235 -0.000383994 -0.000421822 8 C : 0.001882429 0.002539238 0.000368205 9 N : 0.001182114 0.002070424 -0.000302402 10 C : -0.000212829 0.002308822 0.002445807 11 O : -0.004483628 0.001476781 0.000928461 12 O : 0.000306182 -0.003085075 -0.000853622 13 C : 0.000712066 -0.002011692 -0.001140680 14 C : -0.002281303 -0.002081563 0.000726775 15 H : 0.001008660 -0.001789480 -0.000216028 16 H : -0.000233295 -0.000037646 0.000410064 17 H : 0.000506368 0.000101729 -0.000084044 18 H : 0.000236436 -0.000552628 -0.000297473 19 H : 0.000044324 0.000148584 0.001063722 20 H : -0.000539768 0.000351379 -0.000141088 21 H : 0.000328178 0.000788264 0.000006890 22 H : -0.000211145 0.000505946 0.000229620 23 H : -0.000056662 0.000120928 -0.000148919 24 H : 0.000432898 -0.000322188 -0.000199398 Difference to translation invariance: : 0.0000000000 0.0000000000 0.0000000000 Difference to rotation invariance: : 0.0003393295 -0.0000595267 -0.0002642901 Norm of the Cartesian gradient ... 0.0160057354 RMS gradient ... 0.0018862940 MAX gradient ... 0.0074809542 ------- TIMINGS ------- Total SCF gradient time .... 7.838 sec Densities .... 0.004 sec ( 0.1%) One electron gradient .... 0.094 sec ( 1.2%) RI-J Coulomb gradient .... 0.539 sec ( 6.9%) COSX gradient .... 5.545 sec ( 70.7%) XC gradient .... 0.771 sec ( 9.8%) CPCM gradient .... 0.874 sec ( 11.1%) A-Matrix (El+Nuc) .... 0.005 sec ( 0.1%) Potential .... 0.869 sec ( 11.1%) SMD gradient .... 0.004 sec ( 0.1%) 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 .... -680.280298413 Eh Current gradient norm .... 0.016005735 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 .... 0.971883387 Lowest eigenvalues of augmented Hessian: -0.001095145 0.013436518 0.014102950 0.014446099 0.016329937 Length of the computed step .... 0.242274639 The final length of the internal step .... 0.242274639 Converting the step to Cartesian space: Initial RMS(Int)= 0.0222092798 Transforming coordinates: Iter 0: RMS(Cart)= 0.0322091207 RMS(Int)= 0.8144577408 done Storing new coordinates .... done The predicted energy change is .... -0.000579714 Previously predicted energy change .... -0.001926816 Actually observed energy change .... -0.002213992 Ratio of predicted to observed change .... 1.149041481 New trust radius .... 0.675000000 .--------------------. ----------------------|Geometry convergence|------------------------- Item value Tolerance Converged --------------------------------------------------------------------- Energy change -0.0022139916 0.0000050000 NO RMS gradient 0.0010142083 0.0001000000 NO MAX gradient 0.0046630097 0.0003000000 NO RMS step 0.0222092798 0.0020000000 NO MAX step 0.0757933543 0.0040000000 NO ------------------------------------------------------------------------- ........................................................ Max(Bonds) 0.0058 Max(Angles) 0.97 Max(Dihed) 4.34 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) 1.3956 -0.001254 -0.0022 1.3935 2. B(N 2,C 1) 1.3818 0.000149 -0.0058 1.3760 3. B(C 3,N 0) 1.4093 -0.000276 -0.0018 1.4075 4. B(C 4,C 3) 1.4204 -0.000354 -0.0020 1.4184 5. B(C 5,C 4) 1.3754 -0.002725 0.0011 1.3764 6. B(C 5,N 2) 1.3759 -0.000193 -0.0030 1.3729 7. B(N 6,C 4) 1.3817 -0.003999 0.0037 1.3854 8. B(C 7,N 6) 1.3413 -0.001762 -0.0019 1.3394 9. B(N 8,C 7) 1.3316 -0.001903 0.0001 1.3318 10. B(N 8,C 5) 1.3501 -0.003464 0.0012 1.3513 11. B(C 9,N 2) 1.4619 -0.001559 0.0018 1.4636 12. B(O 10,C 1) 1.2258 -0.004663 0.0038 1.2296 13. B(O 11,C 3) 1.2310 -0.003168 0.0031 1.2341 14. B(C 12,N 6) 1.4562 -0.000918 0.0011 1.4572 15. B(C 13,N 0) 1.4617 -0.002741 0.0035 1.4652 16. B(H 14,C 7) 1.0770 -0.000805 0.0008 1.0778 17. B(H 15,C 9) 1.0853 -0.000405 -0.0002 1.0851 18. B(H 16,C 9) 1.0846 -0.000456 0.0000 1.0846 19. B(H 17,C 9) 1.0910 -0.000083 -0.0004 1.0906 20. B(H 18,C 12) 1.0863 -0.000597 0.0002 1.0866 21. B(H 19,C 12) 1.0895 -0.000118 -0.0005 1.0889 22. B(H 20,C 12) 1.0868 -0.000424 0.0001 1.0869 23. B(H 21,C 13) 1.0846 -0.000499 -0.0000 1.0846 24. B(H 22,C 13) 1.0908 -0.000155 -0.0002 1.0906 25. B(H 23,C 13) 1.0844 -0.000314 -0.0003 1.0841 26. A(C 3,N 0,C 13) 117.52 0.000401 -0.09 117.43 27. A(C 1,N 0,C 13) 116.14 -0.000331 0.11 116.25 28. A(C 1,N 0,C 3) 125.50 -0.000187 0.59 126.09 29. A(N 0,C 1,N 2) 117.75 0.000293 -0.41 117.34 30. A(N 0,C 1,O 10) 121.07 0.000459 0.01 121.08 31. A(N 2,C 1,O 10) 121.17 -0.000744 0.27 121.44 32. A(C 1,N 2,C 9) 118.00 -0.000060 0.59 118.59 33. A(C 1,N 2,C 5) 118.35 -0.000927 0.97 119.32 34. A(C 5,N 2,C 9) 120.44 0.000452 0.70 121.14 35. A(N 0,C 3,C 4) 112.03 -0.000265 -0.02 112.01 36. A(N 0,C 3,O 11) 121.07 -0.000256 0.10 121.16 37. A(C 4,C 3,O 11) 126.90 0.000520 -0.06 126.83 38. A(C 3,C 4,N 6) 131.69 -0.001285 0.31 132.00 39. A(C 3,C 4,C 5) 122.89 0.000288 -0.11 122.78 40. A(C 5,C 4,N 6) 105.42 0.000997 -0.20 105.22 41. A(N 2,C 5,C 4) 121.92 0.000647 -0.26 121.66 42. A(C 4,C 5,N 8) 111.42 -0.000069 0.19 111.60 43. A(N 2,C 5,N 8) 126.65 -0.000582 0.10 126.75 44. A(C 7,N 6,C 12) 126.33 0.000910 -0.14 126.19 45. A(C 4,N 6,C 12) 127.94 -0.000088 0.19 128.13 46. A(C 4,N 6,C 7) 105.71 -0.000824 -0.05 105.67 47. A(N 8,C 7,H 14) 123.70 -0.002051 0.45 124.15 48. A(N 6,C 7,H 14) 122.67 0.001823 -0.73 121.95 49. A(N 6,C 7,N 8) 113.62 0.000228 0.28 113.91 50. A(C 5,N 8,C 7) 103.83 -0.000332 -0.22 103.61 51. A(H 15,C 9,H 17) 109.18 -0.000322 0.16 109.34 52. A(N 2,C 9,H 17) 111.25 0.000894 -0.32 110.93 53. A(H 15,C 9,H 16) 109.04 -0.000192 0.13 109.17 54. A(N 2,C 9,H 16) 108.50 -0.000127 -0.09 108.42 55. A(H 16,C 9,H 17) 109.49 -0.000415 0.13 109.62 56. A(N 2,C 9,H 15) 109.35 0.000145 -0.01 109.34 57. A(H 19,C 12,H 20) 109.18 -0.000587 0.17 109.35 58. A(H 18,C 12,H 20) 109.31 -0.000527 0.15 109.45 59. A(N 6,C 12,H 20) 108.51 0.000904 -0.41 108.10 60. A(H 18,C 12,H 19) 109.01 -0.000767 0.38 109.39 61. A(N 6,C 12,H 19) 110.70 0.000576 -0.14 110.57 62. A(N 6,C 12,H 18) 110.10 0.000387 -0.14 109.97 63. A(H 21,C 13,H 23) 109.23 -0.000638 0.31 109.54 64. A(N 0,C 13,H 23) 108.67 0.000346 -0.21 108.46 65. A(H 21,C 13,H 22) 109.25 -0.000092 0.06 109.32 66. A(N 0,C 13,H 22) 111.18 0.000137 -0.04 111.13 67. A(H 22,C 13,H 23) 109.19 0.000036 0.01 109.20 68. A(N 0,C 13,H 21) 109.30 0.000196 -0.12 109.18 69. D(N 2,C 1,N 0,C 13) -175.99 -0.000081 0.43 -175.56 70. D(O 10,C 1,N 0,C 3) -166.38 0.001031 -3.96 -170.34 71. D(O 10,C 1,N 0,C 13) 2.83 0.000329 -0.91 1.92 72. D(N 2,C 1,N 0,C 3) 14.80 0.000621 -2.62 12.18 73. D(C 5,N 2,C 1,O 10) 167.64 -0.001136 4.34 171.98 74. D(C 5,N 2,C 1,N 0) -13.54 -0.000711 3.01 -10.54 75. D(C 9,N 2,C 1,N 0) -173.38 0.000806 -2.47 -175.85 76. D(C 9,N 2,C 1,O 10) 7.80 0.000380 -1.13 6.67 77. D(O 11,C 3,N 0,C 13) 2.69 0.000716 -2.91 -0.22 78. D(O 11,C 3,N 0,C 1) 171.77 -0.000067 0.21 171.97 79. D(C 4,C 3,N 0,C 1) -8.68 -0.000211 1.03 -7.64 80. D(C 4,C 3,N 0,C 13) -177.75 0.000572 -2.09 -179.84 81. D(N 6,C 4,C 3,N 0) -178.95 0.000042 -0.36 -179.31 82. D(C 5,C 4,C 3,O 11) -178.35 -0.000109 0.67 -177.68 83. D(C 5,C 4,C 3,N 0) 2.12 0.000051 -0.21 1.91 84. D(N 6,C 4,C 3,O 11) 0.58 -0.000118 0.52 1.10 85. D(N 8,C 5,C 4,N 6) -0.06 -0.000070 0.19 0.13 86. D(N 8,C 5,C 4,C 3) 179.11 -0.000097 0.07 179.18 87. D(N 2,C 5,C 4,C 3) -2.15 -0.000305 0.86 -1.29 88. D(N 8,C 5,N 2,C 9) -14.18 -0.001331 4.29 -9.89 89. D(N 2,C 5,C 4,N 6) 178.68 -0.000278 0.97 179.65 90. D(N 8,C 5,N 2,C 1) -173.51 0.000340 -1.23 -174.75 91. D(C 4,C 5,N 2,C 9) 167.28 -0.001100 3.37 170.65 92. D(C 4,C 5,N 2,C 1) 7.95 0.000571 -2.15 5.80 93. D(C 12,N 6,C 4,C 5) 178.72 -0.000021 0.09 178.80 94. D(C 12,N 6,C 4,C 3) -0.35 -0.000012 0.22 -0.13 95. D(C 7,N 6,C 4,C 5) 0.21 0.000067 -0.21 -0.00 96. D(C 7,N 6,C 4,C 3) -178.86 0.000076 -0.08 -178.93 97. D(H 14,C 7,N 6,C 4) 179.93 -0.000088 0.24 180.18 98. D(N 8,C 7,N 6,C 12) -178.84 0.000059 -0.14 -178.98 99. D(N 8,C 7,N 6,C 4) -0.30 -0.000045 0.16 -0.14 100. D(H 14,C 7,N 6,C 12) 1.39 0.000016 -0.06 1.34 101. D(C 5,N 8,C 7,H 14) -179.98 0.000058 -0.13 -180.10 102. D(C 5,N 8,C 7,N 6) 0.26 0.000005 -0.04 0.22 103. D(C 7,N 8,C 5,C 4) -0.12 0.000041 -0.09 -0.21 104. D(C 7,N 8,C 5,N 2) -178.78 0.000242 -0.91 -179.70 105. D(H 17,C 9,N 2,C 1) 72.98 -0.000552 2.06 75.04 106. D(H 16,C 9,N 2,C 5) 34.09 0.001244 -3.77 30.32 107. D(H 16,C 9,N 2,C 1) -166.51 -0.000596 1.96 -164.55 108. D(H 15,C 9,N 2,C 5) 152.91 0.001022 -3.66 149.25 109. D(H 15,C 9,N 2,C 1) -47.69 -0.000818 2.06 -45.62 110. D(H 20,C 12,N 6,C 4) 167.95 -0.000405 1.96 169.90 111. D(H 19,C 12,N 6,C 7) 105.96 -0.000345 2.17 108.13 112. D(H 19,C 12,N 6,C 4) -72.25 -0.000212 1.82 -70.43 113. D(H 18,C 12,N 6,C 7) -133.43 -0.000677 2.47 -130.96 114. D(H 18,C 12,N 6,C 4) 48.35 -0.000545 2.12 50.47 115. D(H 23,C 13,N 0,C 1) 158.37 -0.000157 -0.41 157.95 116. D(H 22,C 13,N 0,C 3) 88.67 -0.000508 2.41 91.08 117. D(H 22,C 13,N 0,C 1) -81.43 0.000195 -0.57 -82.01 118. D(H 21,C 13,N 0,C 3) -150.64 -0.000406 2.38 -148.26 119. D(H 21,C 13,N 0,C 1) 39.25 0.000296 -0.60 38.65 ---------------------------------------------------------------------------- Geometry step timings: Preparation and reading OPT file: 0.000 s ( 0.549 %) Internal coordinates : 0.000 s ( 0.664 %) B/P matrices and projection : 0.002 s (38.856 %) Hessian update/contruction : 0.000 s (10.961 %) Making the step : 0.001 s (30.046 %) Converting the step to Cartesian: 0.000 s ( 3.753 %) Storing new data : 0.000 s ( 0.847 %) Checking convergence : 0.000 s ( 0.892 %) Final printing : 0.001 s (13.432 %) 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 : 30.331 s Time for complete geometry iter : 31.085 s ************************************************************* * GEOMETRY OPTIMIZATION CYCLE 4 * ************************************************************* --------------------------------- CARTESIAN COORDINATES (ANGSTROEM) --------------------------------- N 1.531666 0.641218 -0.150782 C 1.681320 -0.743854 -0.176927 N 0.534904 -1.503239 -0.229423 C 0.329731 1.339861 0.067924 C -0.791483 0.471690 0.096762 C -0.680095 -0.894040 -0.034392 N -2.145191 0.711489 0.267820 C -2.733317 -0.491202 0.228640 N -1.884972 -1.500991 0.043747 C 0.663593 -2.959801 -0.165264 O 2.796132 -1.262099 -0.200462 O 0.321124 2.564781 0.217659 C -2.813255 1.989536 0.477229 C 2.767804 1.426364 -0.198176 H -3.799541 -0.608336 0.334060 H 1.458190 -3.280129 -0.831219 H -0.272580 -3.401077 -0.489639 H 0.889810 -3.286534 0.850403 H -2.493284 2.703359 -0.276890 H -2.585395 2.382602 1.466861 H -3.884766 1.828474 0.391624 H 3.465790 0.951037 -0.878747 H 3.223006 1.503304 0.789881 H 2.529411 2.420287 -0.559388 ---------------------------- CARTESIAN COORDINATES (A.U.) ---------------------------- NO LB ZA FRAG MASS X Y Z 0 N 7.0000 0 14.007 2.894430 1.211726 -0.284937 1 C 6.0000 0 12.011 3.177235 -1.405680 -0.334344 2 N 7.0000 0 14.007 1.010822 -2.840710 -0.433546 3 C 6.0000 0 12.011 0.623101 2.531971 0.128358 4 C 6.0000 0 12.011 -1.495687 0.891366 0.182853 5 C 6.0000 0 12.011 -1.285194 -1.689490 -0.064992 6 N 7.0000 0 14.007 -4.053823 1.344519 0.506107 7 C 6.0000 0 12.011 -5.165221 -0.928238 0.432067 8 N 7.0000 0 14.007 -3.562081 -2.836462 0.082670 9 C 6.0000 0 12.011 1.254009 -5.593213 -0.312303 10 O 8.0000 0 15.999 5.283923 -2.385022 -0.378819 11 O 8.0000 0 15.999 0.606836 4.846734 0.411316 12 C 6.0000 0 12.011 -5.316282 3.759678 0.901831 13 C 6.0000 0 12.011 5.230392 2.695438 -0.374498 14 H 1.0000 0 1.008 -7.180091 -1.149588 0.631281 15 H 1.0000 0 1.008 2.755580 -6.198545 -1.570777 16 H 1.0000 0 1.008 -0.515101 -6.427105 -0.925284 17 H 1.0000 0 1.008 1.681497 -6.210650 1.607029 18 H 1.0000 0 1.008 -4.711624 5.108608 -0.523246 19 H 1.0000 0 1.008 -4.885689 4.502465 2.771965 20 H 1.0000 0 1.008 -7.341145 3.455316 0.740063 21 H 1.0000 0 1.008 6.549393 1.797199 -1.660591 22 H 1.0000 0 1.008 6.090598 2.840832 1.492659 23 H 1.0000 0 1.008 4.779894 4.573680 -1.057091 -------------------------------- INTERNAL COORDINATES (ANGSTROEM) -------------------------------- N 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 1.393378027086 0.00000000 0.00000000 N 2 1 0 1.376115146816 117.37305446 0.00000000 C 1 2 3 1.407332208490 126.02344013 12.18983425 C 4 1 2 1.418334765275 111.98921995 352.41537495 C 3 2 1 1.373092542223 119.13795088 349.47521956 N 5 4 1 1.385383398965 131.98991187 180.67062358 C 7 5 4 1.339363337378 105.66595014 181.08697380 N 8 7 5 1.331746226651 113.90441275 359.85800814 C 3 2 1 1.463642548130 118.31007381 184.11545782 O 2 1 3 1.229608140176 121.11083053 177.46242325 O 4 1 2 1.234067752643 121.16896586 172.01036930 C 7 5 4 1.457246471049 128.13459430 359.88543774 C 1 2 3 1.465175407864 116.19681124 184.50110014 H 8 7 5 1.077805790600 121.94581848 180.16970727 H 10 3 2 1.085122933385 109.34484052 314.36292443 H 10 3 2 1.084603150515 108.41431660 195.43420265 H 10 3 2 1.090645886090 110.92756372 75.03137029 H 13 7 5 1.086563544476 109.96410244 50.46810783 H 13 7 5 1.088941238536 110.56323603 289.56902647 H 13 7 5 1.086924506681 108.09933833 169.90409786 H 14 1 2 1.084572320665 109.17178341 38.69021095 H 14 1 2 1.090588965316 111.13971821 278.03015700 H 14 1 2 1.084061194093 108.45510519 157.97186747 --------------------------- INTERNAL COORDINATES (A.U.) --------------------------- N 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 2.633102872216 0.00000000 0.00000000 N 2 1 0 2.600480756223 117.37305446 0.00000000 C 1 2 3 2.659472453493 126.02344013 12.18983425 C 4 1 2 2.680264272589 111.98921995 352.41537495 C 3 2 1 2.594768861331 119.13795088 349.47521956 N 5 4 1 2.617995214524 131.98991187 180.67062358 C 7 5 4 2.531029901459 105.66595014 181.08697380 N 8 7 5 2.516635648253 113.90441275 359.85800814 C 3 2 1 2.765883573921 118.31007381 184.11545782 O 2 1 3 2.323622636973 121.11083053 177.46242325 O 4 1 2 2.332050083199 121.16896586 172.01036930 C 7 5 4 2.753796739906 128.13459430 359.88543774 C 1 2 3 2.768780259019 116.19681124 184.50110014 H 8 7 5 2.036757769788 121.94581848 180.16970727 H 10 3 2 2.050585165736 109.34484052 314.36292443 H 10 3 2 2.049602918462 108.41431660 195.43420265 H 10 3 2 2.061022033797 110.92756372 75.03137029 H 13 7 5 2.053307526163 109.96410244 50.46810783 H 13 7 5 2.057800716767 110.56323603 289.56902647 H 13 7 5 2.053989645875 108.09933833 169.90409786 H 14 1 2 2.049544658488 109.17178341 38.69021095 H 14 1 2 2.060914469124 111.13971821 278.03015700 H 14 1 2 2.048578769247 108.45510519 157.97186747 Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no 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: 3960 shell pairs la=1 lb=0: 4390 shell pairs la=1 lb=1: 1232 shell pairs la=2 lb=0: 2317 shell pairs la=2 lb=1: 1293 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 = 24.83 MB left = 4071.17 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= 930.713246291265 Eh Diagonalization of the overlap matrix: Smallest eigenvalue ... 3.632e-05 Time for diagonalization ... 0.090 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 ... 0.134 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 ... 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 ... 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 ... 32412 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 ... 71191 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 1.4 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_smd_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 ... 78.3550 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 SMD-CDS solvent descriptors: Soln ... 1.3328 Soln25 ... 1.3323 Sola ... 0.0000 Solb ... 0.0000 Solg ... 0.0000 Solc ... 0.0000 Solh ... 0.0000 Radii: Scheme ... Element-dependent radii Radius for N used is 3.5716 Bohr (= 1.8900 Ang.) Radius for C used is 3.4960 Bohr (= 1.8500 Ang.) Radius for O used is 2.8724 Bohr (= 1.5200 Ang.) Radius for H used is 2.2677 Bohr (= 1.2000 Ang.) Calculating surface ... done! ( 0.0s) Cavity surface points ... 1793 Cavity Volume ... 1246.4784 Cavity Surface-area ... 731.5096 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 -680.2854561446579282 0.00e+00 4.12e-04 3.01e-03 2.42e-02 0.700 1.8 2 -680.2863639802333182 -9.08e-04 3.83e-04 2.72e-03 1.90e-02 0.700 1.1 ***Turning on AO-DIIS*** 3 -680.2870767564504604 -7.13e-04 3.20e-04 2.28e-03 1.42e-02 0.700 1.3 4 -680.2876006680271530 -5.24e-04 8.31e-04 5.78e-03 1.02e-02 0.000 1.0 *** Initializing SOSCF *** ---------------------------------------S-O-S-C-F-------------------------------------- Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec) -------------------------------------------------------------------------------------- 5 -680.2889042925514786 -1.30e-03 8.18e-05 5.39e-04 4.45e-04 1.5 *** Restarting incremental Fock matrix formation *** 6 -680.2889075557013712 -3.26e-06 9.13e-05 6.34e-04 8.42e-05 1.7 7 -680.2889079549622693 -3.99e-07 5.19e-05 3.43e-04 7.55e-05 1.2 8 -680.2889081644200360 -2.09e-07 3.80e-05 2.70e-04 4.81e-05 1.5 9 -680.2889082911724472 -1.27e-07 4.19e-06 2.95e-05 1.16e-05 1.1 10 -680.2889082772721849 1.39e-08 3.62e-06 1.92e-05 1.32e-05 1.2 11 -680.2889082971889820 -1.99e-08 2.00e-06 1.64e-05 5.95e-07 1.0 *** Gradient check signals convergence *** ***************************************************** * SUCCESS * * SCF CONVERGED AFTER 11 CYCLES * ***************************************************** Recomputing exchange energy using gridx3 ... done ( 1.903 sec) Old exchange energy : -17.617065477 Eh New exchange energy : -17.617048656 Eh Exchange energy change after final integration : 0.000016821 Eh Total energy after final integration : -680.288891468 Eh SMD CDS free energy correction energy : 4.93625 Kcal/mol Total Energy after SMD CDS correction = -680.281025058 Eh **** ENERGY FILE WAS UPDATED (caffeine_opt_smd_wat.en.tmp) **** ---------------- TOTAL SCF ENERGY ---------------- Total Energy : -680.28102505811148 Eh -18511.38779 eV Components: Nuclear Repulsion : 930.71324629126480 Eh 25325.99498 eV Electronic Energy : -1610.96675663346514 Eh -43836.63406 eV One Electron Energy: -2772.11078845583779 Eh -75432.96949 eV Two Electron Energy: 1161.14403182237265 Eh 31596.33543 eV CPCM Dielectric : -0.03539794720661 Eh -0.96323 eV SMD CDS (Gcds) : 0.00786641015624 Eh 0.21406 eV Virial components: Potential Energy : -1357.66598840808683 Eh -36943.96974 eV Kinetic Energy : 677.38496334997535 Eh 18432.58195 eV Virial Ratio : 2.00427535576493 DFT components: N(Alpha) : 51.000046403880 electrons N(Beta) : 51.000046403880 electrons N(Total) : 102.000092807759 electrons E(X) : -70.089949995379 Eh E(C) : -4.159044701591 Eh E(XC) : -74.248994696970 Eh CPCM Solvation Model Properties: Surface-charge : -0.04935931181840 Corrected charge : -0.00000000000000 Outlying charge corr. : 0.00016494420575 Eh 0.00449 eV Free-energy (cav+disp) : 0.00786641015624 Eh 0.21406 eV --------------- SCF CONVERGENCE --------------- Last Energy change ... 1.9917e-08 Tolerance : 1.0000e-08 Last MAX-Density change ... 1.6351e-05 Tolerance : 1.0000e-07 Last RMS-Density change ... 1.9995e-06 Tolerance : 5.0000e-09 Last DIIS Error ... 4.4497e-04 Tolerance : 5.0000e-07 Last Orbital Gradient ... 5.9458e-07 Tolerance : 1.0000e-05 Last Orbital Rotation ... 1.7623e-06 Tolerance : 1.0000e-05 Total SCF time: 0 days 0 hours 0 min 18 sec Finished LeanSCF after 18.2 sec Maximum memory used throughout the entire LEANSCF-calculation: 53.6 MB ------------------------- -------------------- FINAL SINGLE POINT ENERGY -680.281025058111 ------------------------- -------------------- Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no 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 ( 0.7 sec) SMD gradient ... done ( 0.0 sec) ------------------ CARTESIAN GRADIENT ------------------ 1 N : -0.001798498 -0.002400441 -0.002022641 2 C : 0.000927342 -0.000085167 0.005276169 3 N : -0.000480067 0.001892128 -0.005430875 4 C : -0.000212186 0.000306359 -0.000739691 5 C : -0.000235392 -0.002438050 -0.000281915 6 C : -0.001595175 0.001338791 0.002318128 7 N : -0.000874522 -0.001097913 -0.000050006 8 C : 0.003964146 0.002674165 0.000342965 9 N : 0.000481929 0.000826243 -0.000625328 10 C : 0.000406100 0.000596369 0.001673204 11 O : -0.000680495 0.000331981 -0.001301089 12 O : 0.000340468 -0.000154800 0.000618000 13 C : 0.000095795 -0.000400281 -0.000408159 14 C : -0.000844121 -0.000891289 0.000313050 15 H : 0.000438569 -0.000549183 -0.000082423 16 H : -0.000368667 0.000008180 0.000387002 17 H : 0.000373825 0.000253203 -0.000259213 18 H : 0.000161938 -0.000001847 -0.000173285 19 H : 0.000158778 -0.000262591 0.000630916 20 H : -0.000395946 -0.000097279 -0.000096209 21 H : 0.000355125 0.000044169 -0.000107139 22 H : -0.000271534 0.000262418 0.000243887 23 H : -0.000055505 0.000240304 -0.000158741 24 H : 0.000108094 -0.000395469 -0.000066607 Difference to translation invariance: : 0.0000000000 -0.0000000000 0.0000000000 Difference to rotation invariance: : 0.0001887637 -0.0000281122 -0.0002772890 Norm of the Cartesian gradient ... 0.0113254692 RMS gradient ... 0.0013347193 MAX gradient ... 0.0054308750 ------- TIMINGS ------- Total SCF gradient time .... 7.880 sec Densities .... 0.004 sec ( 0.1%) One electron gradient .... 0.098 sec ( 1.2%) RI-J Coulomb gradient .... 0.431 sec ( 5.5%) COSX gradient .... 5.755 sec ( 73.0%) XC gradient .... 0.836 sec ( 10.6%) CPCM gradient .... 0.744 sec ( 9.4%) A-Matrix (El+Nuc) .... 0.005 sec ( 0.1%) Potential .... 0.740 sec ( 9.4%) SMD gradient .... 0.004 sec ( 0.0%) 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 .... -680.281025058 Eh Current gradient norm .... 0.011325469 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 .... 0.947967928 Lowest eigenvalues of augmented Hessian: -0.001020094 0.007121834 0.013631601 0.014147826 0.016289320 Length of the computed step .... 0.335840305 The final length of the internal step .... 0.335840305 Converting the step to Cartesian space: Initial RMS(Int)= 0.0307864303 Transforming coordinates: Iter 0: RMS(Cart)= 0.0455051381 RMS(Int)= 0.9954858471 Iter 5: RMS(Cart)= 0.0000000120 RMS(Int)= 0.0000000074 done Storing new coordinates .... done The predicted energy change is .... -0.000567574 Previously predicted energy change .... -0.000579714 Actually observed energy change .... -0.000726645 Ratio of predicted to observed change .... 1.253456062 New trust radius .... 0.675000000 .--------------------. ----------------------|Geometry convergence|------------------------- Item value Tolerance Converged --------------------------------------------------------------------- Energy change -0.0007266455 0.0000050000 NO RMS gradient 0.0007663972 0.0001000000 NO MAX gradient 0.0031531014 0.0003000000 NO RMS step 0.0307864303 0.0020000000 NO MAX step 0.1088464329 0.0040000000 NO ------------------------------------------------------------------------- ........................................................ Max(Bonds) 0.0047 Max(Angles) 0.97 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) 1.3934 -0.002521 0.0014 1.3948 2. B(N 2,C 1) 1.3761 -0.002150 -0.0024 1.3737 3. B(C 3,N 0) 1.4073 -0.001011 -0.0004 1.4070 4. B(C 4,C 3) 1.4183 -0.001322 -0.0004 1.4180 5. B(C 5,C 4) 1.3765 -0.002297 0.0030 1.3795 6. B(C 5,N 2) 1.3731 -0.000844 -0.0020 1.3711 7. B(N 6,C 4) 1.3854 -0.001525 0.0044 1.3898 8. B(C 7,N 6) 1.3394 -0.003153 0.0015 1.3409 9. B(N 8,C 7) 1.3317 -0.001485 0.0013 1.3330 10. B(N 8,C 5) 1.3514 -0.002563 0.0035 1.3549 11. B(C 9,N 2) 1.4636 -0.000730 0.0024 1.4660 12. B(O 10,C 1) 1.2296 -0.000732 0.0035 1.2331 13. B(O 11,C 3) 1.2341 -0.000081 0.0027 1.2368 14. B(C 12,N 6) 1.4572 -0.000727 0.0019 1.4592 15. B(C 13,N 0) 1.4652 -0.001327 0.0047 1.4699 16. B(H 14,C 7) 1.0778 -0.000382 0.0010 1.0788 17. B(H 15,C 9) 1.0851 -0.000510 0.0006 1.0858 18. B(H 16,C 9) 1.0846 -0.000351 0.0004 1.0850 19. B(H 17,C 9) 1.0906 -0.000124 -0.0002 1.0904 20. B(H 18,C 12) 1.0866 -0.000564 0.0011 1.0876 21. B(H 19,C 12) 1.0889 -0.000208 -0.0002 1.0887 22. B(H 20,C 12) 1.0869 -0.000346 0.0006 1.0875 23. B(H 21,C 13) 1.0846 -0.000443 0.0006 1.0852 24. B(H 22,C 13) 1.0906 -0.000153 0.0000 1.0906 25. B(H 23,C 13) 1.0841 -0.000361 0.0002 1.0843 26. A(C 3,N 0,C 13) 117.36 -0.000777 -0.01 117.34 27. A(C 1,N 0,C 13) 116.20 -0.000697 0.15 116.35 28. A(C 1,N 0,C 3) 126.02 0.001430 0.39 126.42 29. A(N 0,C 1,N 2) 117.37 -0.001262 0.14 117.52 30. A(N 0,C 1,O 10) 121.11 0.000645 0.01 121.13 31. A(N 2,C 1,O 10) 121.47 0.000567 0.24 121.71 32. A(C 1,N 2,C 9) 118.31 -0.001022 0.78 119.09 33. A(C 1,N 2,C 5) 119.14 0.000544 0.97 120.11 34. A(C 5,N 2,C 9) 120.87 0.000223 0.65 121.52 35. A(N 0,C 3,C 4) 111.99 -0.000776 0.17 112.16 36. A(N 0,C 3,O 11) 121.17 0.000077 0.02 121.19 37. A(C 4,C 3,O 11) 126.84 0.000696 -0.22 126.62 38. A(C 3,C 4,N 6) 131.99 -0.000100 0.25 132.24 39. A(C 3,C 4,C 5) 122.78 -0.000207 -0.02 122.76 40. A(C 5,C 4,N 6) 105.22 0.000309 -0.23 104.99 41. A(N 2,C 5,C 4) 121.69 0.000104 -0.22 121.47 42. A(C 4,C 5,N 8) 111.59 0.000324 0.12 111.71 43. A(N 2,C 5,N 8) 126.72 -0.000430 0.11 126.83 44. A(C 7,N 6,C 12) 126.19 0.000216 -0.14 126.05 45. A(C 4,N 6,C 12) 128.13 0.000799 0.03 128.17 46. A(C 4,N 6,C 7) 105.67 -0.001015 0.11 105.78 47. A(N 8,C 7,H 14) 124.15 -0.001276 0.61 124.76 48. A(N 6,C 7,H 14) 121.95 -0.000059 -0.66 121.28 49. A(N 6,C 7,N 8) 113.90 0.001334 0.05 113.96 50. A(C 5,N 8,C 7) 103.62 -0.000953 -0.06 103.56 51. A(H 15,C 9,H 17) 109.34 -0.000050 0.16 109.50 52. A(N 2,C 9,H 17) 110.93 0.000131 -0.32 110.61 53. A(H 15,C 9,H 16) 109.17 -0.000129 0.19 109.36 54. A(N 2,C 9,H 16) 108.41 -0.000273 -0.03 108.38 55. A(H 16,C 9,H 17) 109.61 0.000087 0.06 109.67 56. A(N 2,C 9,H 15) 109.34 0.000229 -0.05 109.30 57. A(H 19,C 12,H 20) 109.35 -0.000057 0.16 109.51 58. A(H 18,C 12,H 20) 109.45 0.000049 0.11 109.56 59. A(N 6,C 12,H 20) 108.10 -0.000077 -0.35 107.75 60. A(H 18,C 12,H 19) 109.39 -0.000101 0.36 109.75 61. A(N 6,C 12,H 19) 110.56 0.000262 -0.17 110.39 62. A(N 6,C 12,H 18) 109.96 -0.000076 -0.10 109.86 63. A(H 21,C 13,H 23) 109.53 -0.000209 0.36 109.89 64. A(N 0,C 13,H 23) 108.46 -0.000108 -0.16 108.30 65. A(H 21,C 13,H 22) 109.32 -0.000013 0.03 109.35 66. A(N 0,C 13,H 22) 111.14 0.000314 -0.13 111.01 67. A(H 22,C 13,H 23) 109.21 0.000009 0.02 109.23 68. A(N 0,C 13,H 21) 109.17 -0.000000 -0.12 109.05 69. D(N 2,C 1,N 0,C 13) -175.50 0.000482 -1.87 -177.37 70. D(O 10,C 1,N 0,C 3) -170.35 -0.000294 -1.10 -171.45 71. D(O 10,C 1,N 0,C 13) 1.96 -0.000767 2.72 4.68 72. D(N 2,C 1,N 0,C 3) 12.19 0.000955 -5.69 6.50 73. D(C 5,N 2,C 1,O 10) 172.02 0.000259 1.68 173.70 74. D(C 5,N 2,C 1,N 0) -10.52 -0.000994 6.24 -4.29 75. D(C 9,N 2,C 1,N 0) -175.88 0.000061 -1.50 -177.38 76. D(C 9,N 2,C 1,O 10) 6.66 0.001313 -6.05 0.61 77. D(O 11,C 3,N 0,C 13) -0.22 -0.000275 -1.03 -1.25 78. D(O 11,C 3,N 0,C 1) 172.01 -0.000745 2.85 174.86 79. D(C 4,C 3,N 0,C 1) -7.58 -0.000350 2.01 -5.57 80. D(C 4,C 3,N 0,C 13) -179.82 0.000120 -1.86 -181.68 81. D(N 6,C 4,C 3,N 0) -179.33 -0.000241 0.31 -179.02 82. D(C 5,C 4,C 3,O 11) -177.66 0.000103 -0.16 -177.82 83. D(C 5,C 4,C 3,N 0) 1.91 -0.000323 0.74 2.65 84. D(N 6,C 4,C 3,O 11) 1.10 0.000184 -0.58 0.52 85. D(N 8,C 5,C 4,N 6) 0.12 0.000185 -0.48 -0.36 86. D(N 8,C 5,C 4,C 3) 179.17 0.000245 -0.81 178.36 87. D(N 2,C 5,C 4,C 3) -1.31 0.000089 0.22 -1.09 88. D(N 8,C 5,N 2,C 9) -9.85 -0.000757 5.39 -4.46 89. D(N 2,C 5,C 4,N 6) 179.65 0.000029 0.54 180.19 90. D(N 8,C 5,N 2,C 1) -174.83 0.000510 -2.55 -177.38 91. D(C 4,C 5,N 2,C 9) 170.70 -0.000580 4.19 174.89 92. D(C 4,C 5,N 2,C 1) 5.72 0.000688 -3.74 1.98 93. D(C 12,N 6,C 4,C 5) 178.81 -0.000105 0.43 179.23 94. D(C 12,N 6,C 4,C 3) -0.11 -0.000172 0.79 0.68 95. D(C 7,N 6,C 4,C 5) 0.01 -0.000072 0.16 0.17 96. D(C 7,N 6,C 4,C 3) -178.91 -0.000139 0.53 -178.39 97. D(H 14,C 7,N 6,C 4) -179.83 0.000020 0.07 -179.76 98. D(N 8,C 7,N 6,C 12) -178.97 -0.000042 -0.02 -178.99 99. D(N 8,C 7,N 6,C 4) -0.14 -0.000065 0.24 0.10 100. D(H 14,C 7,N 6,C 12) 1.34 0.000042 -0.19 1.15 101. D(C 5,N 8,C 7,H 14) 179.89 0.000091 -0.39 179.51 102. D(C 5,N 8,C 7,N 6) 0.21 0.000173 -0.54 -0.33 103. D(C 7,N 8,C 5,C 4) -0.20 -0.000215 0.64 0.44 104. D(C 7,N 8,C 5,N 2) -179.70 -0.000052 -0.44 -180.14 105. D(H 17,C 9,N 2,C 1) 75.03 -0.000263 2.61 77.65 106. D(H 16,C 9,N 2,C 5) 30.34 0.000779 -5.50 24.84 107. D(H 16,C 9,N 2,C 1) -164.57 -0.000250 2.47 -162.10 108. D(H 15,C 9,N 2,C 5) 149.27 0.000596 -5.32 143.95 109. D(H 15,C 9,N 2,C 1) -45.64 -0.000433 2.65 -42.99 110. D(H 20,C 12,N 6,C 4) 169.90 -0.000344 3.07 172.97 111. D(H 19,C 12,N 6,C 7) 108.14 -0.000357 3.26 111.40 112. D(H 19,C 12,N 6,C 4) -70.43 -0.000306 2.94 -67.49 113. D(H 18,C 12,N 6,C 7) -130.97 -0.000363 3.52 -127.44 114. D(H 18,C 12,N 6,C 4) 50.47 -0.000313 3.20 53.67 115. D(H 23,C 13,N 0,C 1) 157.97 -0.000212 -0.04 157.93 116. D(H 22,C 13,N 0,C 3) 91.03 -0.000332 3.34 94.37 117. D(H 22,C 13,N 0,C 1) -81.97 -0.000079 -0.20 -82.17 118. D(H 21,C 13,N 0,C 3) -148.31 -0.000150 3.22 -145.09 119. D(H 21,C 13,N 0,C 1) 38.69 0.000103 -0.32 38.37 ---------------------------------------------------------------------------- Geometry step timings: Preparation and reading OPT file: 0.000 s ( 0.613 %) Internal coordinates : 0.000 s ( 0.659 %) B/P matrices and projection : 0.002 s (38.392 %) Hessian update/contruction : 0.000 s (11.222 %) Making the step : 0.001 s (29.941 %) Converting the step to Cartesian: 0.000 s ( 3.839 %) Storing new data : 0.000 s ( 0.863 %) Checking convergence : 0.000 s ( 0.909 %) Final printing : 0.001 s (13.539 %) 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 : 31.055 s Time for complete geometry iter : 31.783 s ************************************************************* * GEOMETRY OPTIMIZATION CYCLE 5 * ************************************************************* --------------------------------- CARTESIAN COORDINATES (ANGSTROEM) --------------------------------- N 1.538728 0.638271 -0.113220 C 1.686449 -0.746976 -0.179364 N 0.540876 -1.505198 -0.166274 C 0.336387 1.338215 0.094723 C -0.787462 0.473990 0.113817 C -0.676826 -0.896362 -0.001845 N -2.147776 0.713382 0.267801 C -2.735528 -0.491460 0.238245 N -1.884376 -1.505210 0.080787 C 0.662806 -2.966099 -0.177140 O 2.804604 -1.266032 -0.210169 O 0.325128 2.567473 0.230258 C -2.823227 1.994144 0.448479 C 2.774888 1.429747 -0.190598 H -3.805018 -0.595526 0.333842 H 1.428732 -3.256916 -0.889642 H -0.289968 -3.386724 -0.481490 H 0.927797 -3.336499 0.813618 H -2.539896 2.677095 -0.349162 H -2.563538 2.427193 1.413044 H -3.894675 1.812389 0.408674 H 3.446897 0.968014 -0.906694 H 3.265478 1.484880 0.781857 H 2.518121 2.430909 -0.518247 ---------------------------- CARTESIAN COORDINATES (A.U.) ---------------------------- NO LB ZA FRAG MASS X Y Z 0 N 7.0000 0 14.007 2.907774 1.206158 -0.213954 1 C 6.0000 0 12.011 3.186927 -1.411581 -0.338949 2 N 7.0000 0 14.007 1.022107 -2.844411 -0.314212 3 C 6.0000 0 12.011 0.635679 2.528861 0.179000 4 C 6.0000 0 12.011 -1.488087 0.895712 0.215083 5 C 6.0000 0 12.011 -1.279016 -1.693879 -0.003487 6 N 7.0000 0 14.007 -4.058708 1.348097 0.506071 7 C 6.0000 0 12.011 -5.169399 -0.928725 0.450217 8 N 7.0000 0 14.007 -3.560954 -2.844434 0.152665 9 C 6.0000 0 12.011 1.252522 -5.605116 -0.334746 10 O 8.0000 0 15.999 5.299933 -2.392453 -0.397162 11 O 8.0000 0 15.999 0.614403 4.851820 0.435125 12 C 6.0000 0 12.011 -5.335125 3.768386 0.847502 13 C 6.0000 0 12.011 5.243777 2.701830 -0.360179 14 H 1.0000 0 1.008 -7.190443 -1.125381 0.630869 15 H 1.0000 0 1.008 2.699912 -6.154679 -1.681179 16 H 1.0000 0 1.008 -0.547960 -6.399980 -0.909884 17 H 1.0000 0 1.008 1.753283 -6.305070 1.537514 18 H 1.0000 0 1.008 -4.799709 5.058977 -0.659820 19 H 1.0000 0 1.008 -4.844384 4.586730 2.670266 20 H 1.0000 0 1.008 -7.359869 3.424918 0.772283 21 H 1.0000 0 1.008 6.513691 1.829281 -1.713403 22 H 1.0000 0 1.008 6.170859 2.806016 1.477495 23 H 1.0000 0 1.008 4.758558 4.593752 -0.979344 -------------------------------- INTERNAL COORDINATES (ANGSTROEM) -------------------------------- N 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 1.394670937981 0.00000000 0.00000000 N 2 1 0 1.373830099619 117.34851766 0.00000000 C 1 2 3 1.406693285696 126.28211017 6.53057418 C 4 1 2 1.417845077478 112.09816453 354.48460653 C 3 2 1 1.371319031646 119.77224799 355.71837820 N 5 4 1 1.389774836029 132.24800034 180.96315153 C 7 5 4 1.340884492453 105.77268877 181.63206960 N 8 7 5 1.333020034097 113.95734092 0.10948930 C 3 2 1 1.466021401071 118.72152923 182.56023233 O 2 1 3 1.233141512546 121.01776831 181.98651981 O 4 1 2 1.236757849693 121.23465357 174.88849416 C 7 5 4 1.459187503270 128.16961257 0.69626011 C 1 2 3 1.469868293620 116.31173030 182.69642466 H 8 7 5 1.078785339377 121.28400680 180.24670324 H 10 3 2 1.085759986139 109.29580962 317.01065581 H 10 3 2 1.085049257744 108.38183149 197.90015189 H 10 3 2 1.090420721004 110.60826441 77.64370539 H 13 7 5 1.087625591805 109.86189729 53.67155360 H 13 7 5 1.088740530667 110.38969981 292.50775439 H 13 7 5 1.087483927721 107.74857939 172.96962311 H 14 1 2 1.085166886660 109.05216321 38.38017823 H 14 1 2 1.090590662056 111.01395636 277.83667664 H 14 1 2 1.084254226395 108.29736025 157.93097213 --------------------------- INTERNAL COORDINATES (A.U.) --------------------------- N 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 2.635546119723 0.00000000 0.00000000 N 2 1 0 2.596162642817 117.34851766 0.00000000 C 1 2 3 2.658265064391 126.28211017 6.53057418 C 4 1 2 2.679338896761 112.09816453 354.48460653 C 3 2 1 2.591417412045 119.77224799 355.71837820 N 5 4 1 2.626293827910 132.24800034 180.96315153 C 7 5 4 2.533904467958 105.77268877 181.63206960 N 8 7 5 2.519042795473 113.95734092 0.10948930 C 3 2 1 2.770378954492 118.72152923 182.56023233 O 2 1 3 2.330299743082 121.01776831 181.98651981 O 4 1 2 2.337133629898 121.23465357 174.88849416 C 7 5 4 2.757464759220 128.16961257 0.69626011 C 1 2 3 2.777648527876 116.31173030 182.69642466 H 8 7 5 2.038608848711 121.28400680 180.24670324 H 10 3 2 2.051789020973 109.29580962 317.01065581 H 10 3 2 2.050445938950 108.38183149 197.90015189 H 10 3 2 2.060596533451 110.60826441 77.64370539 H 13 7 5 2.055314504755 109.86189729 53.67155360 H 13 7 5 2.057421433861 110.38969981 292.50775439 H 13 7 5 2.055046798433 107.74857939 172.96962311 H 14 1 2 2.050668225387 109.05216321 38.38017823 H 14 1 2 2.060917675499 111.01395636 277.83667664 H 14 1 2 2.048943547434 108.29736025 157.93097213 Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no 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 ... 15720 Total number of primitive shell pairs ... 58308 Primitive shell pairs kept ... 34041 la=0 lb=0: 3961 shell pairs la=1 lb=0: 4387 shell pairs la=1 lb=1: 1231 shell pairs la=2 lb=0: 2320 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 = 24.82 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= 929.442637430064 Eh Diagonalization of the overlap matrix: Smallest eigenvalue ... 3.666e-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 ... 116108 Total number of batches ... 1827 Average number of points per batch ... 63 Average number of grid points per atom ... 4838 -------------------- 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 ... 32412 Total number of batches ... 268 Average number of points per batch ... 120 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 ... 71218 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 1.2 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_smd_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 ... 78.3550 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 SMD-CDS solvent descriptors: Soln ... 1.3328 Soln25 ... 1.3323 Sola ... 0.0000 Solb ... 0.0000 Solg ... 0.0000 Solc ... 0.0000 Solh ... 0.0000 Radii: Scheme ... Element-dependent radii Radius for N used is 3.5716 Bohr (= 1.8900 Ang.) Radius for C used is 3.4960 Bohr (= 1.8500 Ang.) Radius for O used is 2.8724 Bohr (= 1.5200 Ang.) Radius for H used is 2.2677 Bohr (= 1.2000 Ang.) Calculating surface ... done! ( 0.0s) Cavity surface points ... 1792 Cavity Volume ... 1246.9274 Cavity Surface-area ... 732.1678 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 -680.2848095163055859 0.00e+00 5.98e-04 4.60e-03 2.15e-02 0.700 1.6 2 -680.2860474971880649 -1.24e-03 5.38e-04 4.14e-03 1.65e-02 0.700 1.1 ***Turning on AO-DIIS*** 3 -680.2870156421270167 -9.68e-04 4.30e-04 3.30e-03 1.22e-02 0.700 1.1 4 -680.2877257444829411 -7.10e-04 1.07e-03 7.63e-03 8.76e-03 0.000 1.0 *** Initializing SOSCF *** ---------------------------------------S-O-S-C-F-------------------------------------- Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec) -------------------------------------------------------------------------------------- 5 -680.2894886282811058 -1.76e-03 7.42e-05 6.71e-04 2.70e-04 1.5 *** Restarting incremental Fock matrix formation *** 6 -680.2894917494961646 -3.12e-06 7.27e-05 6.11e-04 6.11e-05 1.9 7 -680.2894921814872760 -4.32e-07 4.10e-05 3.25e-04 5.07e-05 1.1 8 -680.2894921577565128 2.37e-08 2.84e-05 2.38e-04 4.55e-05 1.4 9 -680.2894923068868138 -1.49e-07 5.47e-06 4.28e-05 6.48e-06 1.1 10 -680.2894923015860513 5.30e-09 3.52e-06 2.65e-05 9.38e-06 1.2 **** Energy Check signals convergence **** ***************************************************** * SUCCESS * * SCF CONVERGED AFTER 10 CYCLES * ***************************************************** Recomputing exchange energy using gridx3 ... done ( 1.878 sec) Old exchange energy : -17.613272666 Eh New exchange energy : -17.613262684 Eh Exchange energy change after final integration : 0.000009982 Eh Total energy after final integration : -680.289482321 Eh SMD CDS free energy correction energy : 5.08422 Kcal/mol Total Energy after SMD CDS correction = -680.281380098 Eh **** ENERGY FILE WAS UPDATED (caffeine_opt_smd_wat.en.tmp) **** ---------------- TOTAL SCF ENERGY ---------------- Total Energy : -680.28138009804422 Eh -18511.39745 eV Components: Nuclear Repulsion : 929.44263743006445 Eh 25291.41996 eV Electronic Energy : -1609.69621227169637 Eh -43802.06079 eV One Electron Energy: -2769.59414488985385 Eh -75364.48814 eV Two Electron Energy: 1159.89793261815748 Eh 31562.42735 eV CPCM Dielectric : -0.03591746155927 Eh -0.97736 eV SMD CDS (Gcds) : 0.00810222269229 Eh 0.22047 eV Virial components: Potential Energy : -1357.58924033310723 Eh -36941.88132 eV Kinetic Energy : 677.30786023506312 Eh 18430.48386 eV Virial Ratio : 2.00439020427424 DFT components: N(Alpha) : 51.000035501613 electrons N(Beta) : 51.000035501613 electrons N(Total) : 102.000071003227 electrons E(X) : -70.076999917891 Eh E(C) : -4.158094396604 Eh E(XC) : -74.235094314496 Eh CPCM Solvation Model Properties: Surface-charge : -0.04940031111407 Corrected charge : -0.00000000000000 Outlying charge corr. : 0.00016509192496 Eh 0.00449 eV Free-energy (cav+disp) : 0.00810222269229 Eh 0.22047 eV --------------- SCF CONVERGENCE --------------- Last Energy change ... -5.3008e-09 Tolerance : 1.0000e-08 Last MAX-Density change ... 2.6494e-05 Tolerance : 1.0000e-07 Last RMS-Density change ... 3.5180e-06 Tolerance : 5.0000e-09 Last DIIS Error ... 2.7048e-04 Tolerance : 5.0000e-07 Last Orbital Gradient ... 9.3804e-06 Tolerance : 1.0000e-05 Last Orbital Rotation ... 1.4907e-05 Tolerance : 1.0000e-05 Total SCF time: 0 days 0 hours 0 min 16 sec Finished LeanSCF after 16.9 sec Maximum memory used throughout the entire LEANSCF-calculation: 53.6 MB ------------------------- -------------------- FINAL SINGLE POINT ENERGY -680.281380098044 ------------------------- -------------------- Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no 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) SMD gradient ... done ( 0.0 sec) ------------------ CARTESIAN GRADIENT ------------------ 1 N : -0.003282083 -0.003170332 0.001353660 2 C : -0.001828339 -0.000277405 -0.006499601 3 N : -0.000065563 0.004128072 0.000930778 4 C : 0.000753767 -0.002510648 0.001588254 5 C : 0.003255815 0.000830085 -0.000605981 6 C : 0.000011028 -0.000653186 -0.000305091 7 N : -0.003265910 -0.000523973 -0.000160232 8 C : 0.002064247 0.000878002 -0.000227390 9 N : -0.000656578 -0.001551187 0.000696473 10 C : 0.000181154 -0.001165185 0.000663187 11 O : 0.003106313 -0.001097073 0.002607020 12 O : 0.000136432 0.002718917 -0.000135036 13 C : -0.000545022 0.001258809 0.000410133 14 C : 0.000776977 0.001011481 -0.000183616 15 H : -0.000358133 0.000719461 0.000038162 16 H : -0.000176351 0.000119332 0.000079470 17 H : -0.000046338 0.000132777 -0.000376941 18 H : 0.000009220 0.000374785 0.000081036 19 H : 0.000360556 -0.000361782 -0.000136385 20 H : -0.000160142 -0.000388897 0.000167309 21 H : 0.000081069 -0.000622877 -0.000167344 22 H : -0.000177779 -0.000161564 0.000119510 23 H : 0.000033752 0.000320436 -0.000026517 24 H : -0.000208092 -0.000008048 0.000089144 Difference to translation invariance: : 0.0000000000 -0.0000000000 -0.0000000000 Difference to rotation invariance: : 0.0000344199 -0.0001788053 -0.0002860077 Norm of the Cartesian gradient ... 0.0126466072 RMS gradient ... 0.0014904170 MAX gradient ... 0.0064996014 ------- TIMINGS ------- Total SCF gradient time .... 7.735 sec Densities .... 0.004 sec ( 0.1%) One electron gradient .... 0.094 sec ( 1.2%) RI-J Coulomb gradient .... 0.441 sec ( 5.7%) COSX gradient .... 5.625 sec ( 72.7%) XC gradient .... 0.763 sec ( 9.9%) CPCM gradient .... 0.796 sec ( 10.3%) A-Matrix (El+Nuc) .... 0.005 sec ( 0.1%) Potential .... 0.791 sec ( 10.2%) SMD gradient .... 0.004 sec ( 0.1%) 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 .... -680.281380098 Eh Current gradient norm .... 0.012646607 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 .... 0.993848361 Lowest eigenvalues of augmented Hessian: -0.000412826 0.005767526 0.013673164 0.014189884 0.016458569 Length of the computed step .... 0.111434934 The final length of the internal step .... 0.111434934 Converting the step to Cartesian space: Initial RMS(Int)= 0.0102152237 Transforming coordinates: Iter 0: RMS(Cart)= 0.0177991346 RMS(Int)= 0.0102111023 done Storing new coordinates .... done The predicted energy change is .... -0.000208976 Previously predicted energy change .... -0.000567574 Actually observed energy change .... -0.000355040 Ratio of predicted to observed change .... 0.625539103 New trust radius .... 0.675000000 .--------------------. ----------------------|Geometry convergence|------------------------- Item value Tolerance Converged --------------------------------------------------------------------- Energy change -0.0003550399 0.0000050000 NO RMS gradient 0.0007675924 0.0001000000 NO MAX gradient 0.0032131934 0.0003000000 NO RMS step 0.0102152237 0.0020000000 NO MAX step 0.0452964766 0.0040000000 NO ------------------------------------------------------------------------- ........................................................ Max(Bonds) 0.0019 Max(Angles) 0.29 Max(Dihed) 2.60 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) 1.3947 -0.000753 0.0015 1.3962 2. B(N 2,C 1) 1.3738 -0.001327 0.0015 1.3753 3. B(C 3,N 0) 1.4067 -0.000713 0.0010 1.4077 4. B(C 4,C 3) 1.4178 -0.001009 0.0013 1.4191 5. B(C 5,C 4) 1.3797 0.000242 0.0003 1.3800 6. B(C 5,N 2) 1.3713 -0.000605 0.0003 1.3717 7. B(N 6,C 4) 1.3898 0.002145 -0.0014 1.3884 8. B(C 7,N 6) 1.3409 -0.001392 0.0019 1.3428 9. B(N 8,C 7) 1.3330 0.000330 0.0001 1.3332 10. B(N 8,C 5) 1.3549 0.000709 0.0000 1.3549 11. B(C 9,N 2) 1.4660 0.000529 -0.0003 1.4657 12. B(O 10,C 1) 1.2331 0.003213 -0.0011 1.2320 13. B(O 11,C 3) 1.2368 0.002687 -0.0010 1.2358 14. B(C 12,N 6) 1.4592 0.000051 0.0003 1.4595 15. B(C 13,N 0) 1.4699 0.000984 -0.0005 1.4693 16. B(H 14,C 7) 1.0788 0.000289 -0.0002 1.0786 17. B(H 15,C 9) 1.0858 -0.000208 0.0005 1.0862 18. B(H 16,C 9) 1.0850 0.000093 0.0000 1.0851 19. B(H 17,C 9) 1.0904 -0.000051 0.0001 1.0905 20. B(H 18,C 12) 1.0876 -0.000036 0.0003 1.0879 21. B(H 19,C 12) 1.0887 -0.000044 0.0001 1.0888 22. B(H 20,C 12) 1.0875 0.000032 0.0001 1.0876 23. B(H 21,C 13) 1.0852 -0.000120 0.0003 1.0855 24. B(H 22,C 13) 1.0906 0.000005 0.0000 1.0906 25. B(H 23,C 13) 1.0843 0.000018 0.0001 1.0844 26. A(C 3,N 0,C 13) 117.30 -0.002081 0.28 117.58 27. A(C 1,N 0,C 13) 116.31 0.000307 -0.00 116.31 28. A(C 1,N 0,C 3) 126.28 0.001775 -0.26 126.02 29. A(N 0,C 1,N 2) 117.35 -0.001927 0.15 117.50 30. A(N 0,C 1,O 10) 121.02 0.000486 -0.13 120.89 31. A(N 2,C 1,O 10) 121.60 0.001374 -0.21 121.39 32. A(C 1,N 2,C 9) 118.72 -0.000551 0.29 119.01 33. A(C 1,N 2,C 5) 119.77 0.001467 -0.14 119.63 34. A(C 5,N 2,C 9) 121.14 -0.000937 0.28 121.42 35. A(N 0,C 3,C 4) 112.10 -0.000496 0.11 112.20 36. A(N 0,C 3,O 11) 121.23 0.000008 -0.01 121.23 37. A(C 4,C 3,O 11) 126.67 0.000485 -0.09 126.57 38. A(C 3,C 4,N 6) 132.25 0.000981 -0.08 132.17 39. A(C 3,C 4,C 5) 122.73 -0.000359 0.04 122.77 40. A(C 5,C 4,N 6) 105.00 -0.000624 0.04 105.04 41. A(N 2,C 5,C 4) 121.48 -0.000419 -0.03 121.45 42. A(C 4,C 5,N 8) 111.70 0.000495 -0.06 111.64 43. A(N 2,C 5,N 8) 126.81 -0.000078 0.07 126.88 44. A(C 7,N 6,C 12) 126.05 -0.000634 0.07 126.12 45. A(C 4,N 6,C 12) 128.17 0.000917 -0.14 128.03 46. A(C 4,N 6,C 7) 105.77 -0.000285 0.07 105.84 47. A(N 8,C 7,H 14) 124.76 0.000168 0.04 124.80 48. A(N 6,C 7,H 14) 121.28 -0.001354 0.12 121.40 49. A(N 6,C 7,N 8) 113.96 0.001186 -0.16 113.79 50. A(C 5,N 8,C 7) 103.56 -0.000775 0.11 103.68 51. A(H 15,C 9,H 17) 109.50 0.000268 -0.03 109.47 52. A(N 2,C 9,H 17) 110.61 -0.000461 0.04 110.65 53. A(H 15,C 9,H 16) 109.36 -0.000015 0.05 109.41 54. A(N 2,C 9,H 16) 108.38 -0.000163 0.03 108.41 55. A(H 16,C 9,H 17) 109.67 0.000380 -0.08 109.59 56. A(N 2,C 9,H 15) 109.30 -0.000012 -0.01 109.29 57. A(H 19,C 12,H 20) 109.51 0.000423 -0.05 109.46 58. A(H 18,C 12,H 20) 109.56 0.000508 -0.06 109.50 59. A(N 6,C 12,H 20) 107.75 -0.000867 0.12 107.87 60. A(H 18,C 12,H 19) 109.75 0.000518 -0.09 109.66 61. A(N 6,C 12,H 19) 110.39 -0.000038 -0.02 110.37 62. A(N 6,C 12,H 18) 109.86 -0.000559 0.08 109.94 63. A(H 21,C 13,H 23) 109.88 0.000264 0.01 109.90 64. A(N 0,C 13,H 23) 108.30 -0.000342 0.05 108.35 65. A(H 21,C 13,H 22) 109.35 0.000059 -0.03 109.32 66. A(N 0,C 13,H 22) 111.01 0.000419 -0.09 110.92 67. A(H 22,C 13,H 23) 109.23 -0.000116 0.03 109.26 68. A(N 0,C 13,H 21) 109.05 -0.000284 0.02 109.08 69. D(N 2,C 1,N 0,C 13) -177.30 -0.000656 0.32 -176.98 70. D(O 10,C 1,N 0,C 3) -171.48 0.001539 -2.60 -174.08 71. D(O 10,C 1,N 0,C 13) 4.68 0.001492 -2.18 2.51 72. D(N 2,C 1,N 0,C 3) 6.53 -0.000609 -0.10 6.43 73. D(C 5,N 2,C 1,O 10) 173.72 -0.001299 2.18 175.89 74. D(C 5,N 2,C 1,N 0) -4.28 0.000881 -0.31 -4.59 75. D(C 9,N 2,C 1,N 0) -177.44 0.001146 -1.90 -179.34 76. D(C 9,N 2,C 1,O 10) 0.56 -0.001035 0.58 1.15 77. D(O 11,C 3,N 0,C 13) -1.24 0.000269 -0.11 -1.36 78. D(O 11,C 3,N 0,C 1) 174.89 0.000304 0.27 175.15 79. D(C 4,C 3,N 0,C 1) -5.52 -0.000085 0.52 -5.00 80. D(C 4,C 3,N 0,C 13) 178.35 -0.000120 0.14 178.49 81. D(N 6,C 4,C 3,N 0) -179.04 0.000233 -0.36 -179.39 82. D(C 5,C 4,C 3,O 11) -177.79 -0.000058 -0.24 -178.03 83. D(C 5,C 4,C 3,N 0) 2.65 0.000359 -0.51 2.13 84. D(N 6,C 4,C 3,O 11) 0.53 -0.000184 -0.09 0.45 85. D(N 8,C 5,C 4,N 6) -0.39 -0.000346 0.34 -0.06 86. D(N 8,C 5,C 4,C 3) 178.32 -0.000419 0.46 178.78 87. D(N 2,C 5,C 4,C 3) -1.12 -0.000182 0.16 -0.96 88. D(N 8,C 5,N 2,C 9) -4.47 -0.000393 1.47 -3.00 89. D(N 2,C 5,C 4,N 6) -179.83 -0.000109 0.04 -179.79 90. D(N 8,C 5,N 2,C 1) -177.46 -0.000155 -0.14 -177.60 91. D(C 4,C 5,N 2,C 9) 174.88 -0.000665 1.82 176.70 92. D(C 4,C 5,N 2,C 1) 1.89 -0.000427 0.22 2.11 93. D(C 12,N 6,C 4,C 5) 179.23 -0.000002 0.14 179.37 94. D(C 12,N 6,C 4,C 3) 0.70 0.000109 0.00 0.70 95. D(C 7,N 6,C 4,C 5) 0.17 0.000139 -0.13 0.04 96. D(C 7,N 6,C 4,C 3) -178.37 0.000251 -0.27 -178.63 97. D(H 14,C 7,N 6,C 4) -179.75 -0.000081 0.12 -179.64 98. D(N 8,C 7,N 6,C 12) -178.98 0.000232 -0.39 -179.37 99. D(N 8,C 7,N 6,C 4) 0.11 0.000113 -0.13 -0.02 100. D(H 14,C 7,N 6,C 12) 1.16 0.000038 -0.14 1.01 101. D(C 5,N 8,C 7,H 14) 179.52 -0.000115 0.10 179.62 102. D(C 5,N 8,C 7,N 6) -0.34 -0.000314 0.33 -0.01 103. D(C 7,N 8,C 5,C 4) 0.44 0.000401 -0.42 0.02 104. D(C 7,N 8,C 5,N 2) 179.85 0.000146 -0.10 179.74 105. D(H 17,C 9,N 2,C 1) 77.64 0.000046 0.16 77.80 106. D(H 16,C 9,N 2,C 5) 24.84 0.000228 -1.41 23.43 107. D(H 16,C 9,N 2,C 1) -162.10 0.000131 0.11 -161.99 108. D(H 15,C 9,N 2,C 5) 143.95 0.000108 -1.34 142.61 109. D(H 15,C 9,N 2,C 1) -42.99 0.000011 0.18 -42.81 110. D(H 20,C 12,N 6,C 4) 172.97 -0.000215 1.04 174.01 111. D(H 19,C 12,N 6,C 7) 111.39 -0.000412 1.37 112.76 112. D(H 19,C 12,N 6,C 4) -67.49 -0.000251 1.05 -66.44 113. D(H 18,C 12,N 6,C 7) -127.44 -0.000156 1.30 -126.15 114. D(H 18,C 12,N 6,C 4) 53.67 0.000005 0.98 54.65 115. D(H 23,C 13,N 0,C 1) 157.93 -0.000108 0.47 158.40 116. D(H 22,C 13,N 0,C 3) 94.36 -0.000113 0.79 95.15 117. D(H 22,C 13,N 0,C 1) -82.16 -0.000215 0.49 -81.67 118. D(H 21,C 13,N 0,C 3) -145.10 0.000038 0.71 -144.39 119. D(H 21,C 13,N 0,C 1) 38.38 -0.000063 0.41 38.79 ---------------------------------------------------------------------------- Geometry step timings: Preparation and reading OPT file: 0.000 s ( 0.635 %) Internal coordinates : 0.000 s ( 0.681 %) B/P matrices and projection : 0.002 s (38.697 %) Hessian update/contruction : 0.000 s (11.099 %) Making the step : 0.001 s (30.073 %) Converting the step to Cartesian: 0.000 s ( 3.563 %) Storing new data : 0.000 s ( 0.817 %) Checking convergence : 0.000 s ( 0.862 %) Final printing : 0.001 s (13.550 %) 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 : 29.143 s Time for complete geometry iter : 29.905 s ************************************************************* * GEOMETRY OPTIMIZATION CYCLE 6 * ************************************************************* --------------------------------- CARTESIAN COORDINATES (ANGSTROEM) --------------------------------- N 1.540079 0.641722 -0.102091 C 1.686345 -0.745628 -0.156861 N 0.541758 -1.508323 -0.145284 C 0.333342 1.339893 0.091670 C -0.789329 0.472505 0.119320 C -0.676982 -0.898919 0.013575 N -2.148430 0.712088 0.271224 C -2.738237 -0.493925 0.247566 N -1.885347 -1.506741 0.092755 C 0.663513 -2.968421 -0.186034 O 2.802640 -1.262819 -0.222155 O 0.317065 2.569485 0.213963 C -2.821828 1.995910 0.439671 C 2.776907 1.430674 -0.184322 H -3.807661 -0.598524 0.341255 H 1.423858 -3.244934 -0.910814 H -0.291882 -3.383743 -0.489455 H 0.937190 -3.358981 0.794656 H -2.552093 2.665925 -0.373892 H -2.546252 2.446386 1.391875 H -3.894164 1.815393 0.421050 H 3.446878 0.966416 -0.901139 H 3.269437 1.485047 0.787244 H 2.521792 2.432216 -0.512476 ---------------------------- CARTESIAN COORDINATES (A.U.) ---------------------------- NO LB ZA FRAG MASS X Y Z 0 N 7.0000 0 14.007 2.910328 1.212680 -0.192923 1 C 6.0000 0 12.011 3.186730 -1.409033 -0.296425 2 N 7.0000 0 14.007 1.023775 -2.850318 -0.274547 3 C 6.0000 0 12.011 0.629925 2.532031 0.173232 4 C 6.0000 0 12.011 -1.491616 0.892905 0.225482 5 C 6.0000 0 12.011 -1.279312 -1.698711 0.025654 6 N 7.0000 0 14.007 -4.059945 1.345650 0.512539 7 C 6.0000 0 12.011 -5.174518 -0.933383 0.467832 8 N 7.0000 0 14.007 -3.562789 -2.847327 0.175282 9 C 6.0000 0 12.011 1.253859 -5.609502 -0.351553 10 O 8.0000 0 15.999 5.296223 -2.386382 -0.419813 11 O 8.0000 0 15.999 0.599165 4.855622 0.404331 12 C 6.0000 0 12.011 -5.332482 3.771724 0.830857 13 C 6.0000 0 12.011 5.247593 2.703583 -0.348319 14 H 1.0000 0 1.008 -7.195436 -1.131047 0.644878 15 H 1.0000 0 1.008 2.690703 -6.132036 -1.721189 16 H 1.0000 0 1.008 -0.551577 -6.394348 -0.924937 17 H 1.0000 0 1.008 1.771032 -6.347555 1.501683 18 H 1.0000 0 1.008 -4.822758 5.037867 -0.706553 19 H 1.0000 0 1.008 -4.811719 4.622999 2.630262 20 H 1.0000 0 1.008 -7.358903 3.430595 0.795669 21 H 1.0000 0 1.008 6.513656 1.826262 -1.702905 22 H 1.0000 0 1.008 6.178341 2.806332 1.487675 23 H 1.0000 0 1.008 4.765497 4.596221 -0.968440 -------------------------------- INTERNAL COORDINATES (ANGSTROEM) -------------------------------- N 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 1.396114270626 0.00000000 0.00000000 N 2 1 0 1.375469518847 117.61362942 0.00000000 C 1 2 3 1.407551202721 126.02400524 6.42970617 C 4 1 2 1.418984523451 112.19636215 354.98189127 C 3 2 1 1.371837994815 119.59909848 355.41284525 N 5 4 1 1.388391242750 132.15494782 180.62354857 C 7 5 4 1.342720533176 105.84738740 181.35097998 N 8 7 5 1.333110648242 113.79111052 359.97629842 C 3 2 1 1.465731417128 118.88208124 180.70439783 O 2 1 3 1.232016735114 120.94145540 179.52649053 O 4 1 2 1.235765116301 121.22870468 175.14716065 C 7 5 4 1.459465567246 128.03103135 0.68248150 C 1 2 3 1.469336455510 116.30761332 182.97558535 H 8 7 5 1.078603447381 121.40583139 180.35804842 H 10 3 2 1.086227595368 109.28583806 317.20685657 H 10 3 2 1.085051921567 108.41689021 198.02403022 H 10 3 2 1.090499755935 110.64742622 77.81152567 H 13 7 5 1.087915346162 109.94040211 54.65399837 H 13 7 5 1.088835724979 110.37045358 293.55841806 H 13 7 5 1.087583244821 107.87556030 174.00753716 H 14 1 2 1.085459856508 109.07815083 38.77780532 H 14 1 2 1.090634089759 110.91926913 278.31317879 H 14 1 2 1.084367757376 108.35059115 158.39500448 --------------------------- INTERNAL COORDINATES (A.U.) --------------------------- N 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 2.638273623143 0.00000000 0.00000000 N 2 1 0 2.599260696176 117.61362942 0.00000000 C 1 2 3 2.659886292615 126.02400524 6.42970617 C 4 1 2 2.681492137595 112.19636215 354.98189127 C 3 2 1 2.592398110308 119.59909848 355.41284525 N 5 4 1 2.623679215532 132.15494782 180.62354857 C 7 5 4 2.537374082096 105.84738740 181.35097998 N 8 7 5 2.519214031391 113.79111052 359.97629842 C 3 2 1 2.769830964256 118.88208124 180.70439783 O 2 1 3 2.328174221774 120.94145540 179.52649053 O 4 1 2 2.335257635662 121.22870468 175.14716065 C 7 5 4 2.757990223983 128.03103135 0.68248150 C 1 2 3 2.776643499500 116.30761332 182.97558535 H 8 7 5 2.038265122653 121.40583139 180.35804842 H 10 3 2 2.052672674353 109.28583806 317.20685657 H 10 3 2 2.050450972847 108.41689021 198.02403022 H 10 3 2 2.060745887825 110.64742622 77.81152567 H 13 7 5 2.055862061137 109.94040211 54.65399837 H 13 7 5 2.057601325039 110.37045358 293.55841806 H 13 7 5 2.055234480553 107.87556030 174.00753716 H 14 1 2 2.051221858166 109.07815083 38.77780532 H 14 1 2 2.060999741963 110.91926913 278.31317879 H 14 1 2 2.049158089894 108.35059115 158.39500448 Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no 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 ... 15710 Total number of primitive shell pairs ... 58308 Primitive shell pairs kept ... 34022 la=0 lb=0: 3957 shell pairs la=1 lb=0: 4383 shell pairs la=1 lb=1: 1230 shell pairs la=2 lb=0: 2319 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= 929.199208530420 Eh Diagonalization of the overlap matrix: Smallest eigenvalue ... 3.675e-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 ... 116095 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 ... 14809 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 ... 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 ... 71228 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_smd_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 ... 78.3550 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 SMD-CDS solvent descriptors: Soln ... 1.3328 Soln25 ... 1.3323 Sola ... 0.0000 Solb ... 0.0000 Solg ... 0.0000 Solc ... 0.0000 Solh ... 0.0000 Radii: Scheme ... Element-dependent radii Radius for N used is 3.5716 Bohr (= 1.8900 Ang.) Radius for C used is 3.4960 Bohr (= 1.8500 Ang.) Radius for O used is 2.8724 Bohr (= 1.5200 Ang.) Radius for H used is 2.2677 Bohr (= 1.2000 Ang.) Calculating surface ... done! ( 0.0s) Cavity surface points ... 1797 Cavity Volume ... 1247.2037 Cavity Surface-area ... 732.5653 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 -680.2887436833068477 0.00e+00 2.30e-04 1.91e-03 1.23e-02 0.700 1.9 2 -680.2890160870506406 -2.72e-04 2.16e-04 1.71e-03 9.56e-03 0.700 1.1 ***Turning on AO-DIIS*** 3 -680.2892295019594258 -2.13e-04 1.79e-04 1.37e-03 7.08e-03 0.700 1.3 4 -680.2893864184370614 -1.57e-04 4.58e-04 3.37e-03 5.08e-03 0.000 1.0 *** Initializing SOSCF *** ---------------------------------------S-O-S-C-F-------------------------------------- Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec) -------------------------------------------------------------------------------------- 5 -680.2897769464204885 -3.91e-04 3.33e-05 2.98e-04 2.64e-04 1.4 *** Restarting incremental Fock matrix formation *** 6 -680.2897777543955726 -8.08e-07 3.32e-05 2.51e-04 5.18e-05 1.5 7 -680.2897778686526635 -1.14e-07 1.97e-05 1.40e-04 1.83e-05 1.1 8 -680.2897778547926464 1.39e-08 1.34e-05 9.56e-05 2.55e-05 1.1 9 -680.2897778996421039 -4.48e-08 1.71e-06 1.01e-05 2.63e-06 1.3 10 -680.2897779128004458 -1.32e-08 1.16e-06 8.43e-06 3.96e-06 0.9 11 -680.2897779078791700 4.92e-09 2.36e-06 1.85e-05 5.68e-07 1.2 **** Energy Check signals convergence **** ***************************************************** * SUCCESS * * SCF CONVERGED AFTER 11 CYCLES * ***************************************************** Recomputing exchange energy using gridx3 ... done ( 1.892 sec) Old exchange energy : -17.612727697 Eh New exchange energy : -17.612714619 Eh Exchange energy change after final integration : 0.000013078 Eh Total energy after final integration : -680.289764835 Eh SMD CDS free energy correction energy : 5.11224 Kcal/mol Total Energy after SMD CDS correction = -680.281617958 Eh **** ENERGY FILE WAS UPDATED (caffeine_opt_smd_wat.en.tmp) **** ---------------- TOTAL SCF ENERGY ---------------- Total Energy : -680.28161795797132 Eh -18511.40393 eV Components: Nuclear Repulsion : 929.19920853041981 Eh 25284.79592 eV Electronic Energy : -1609.45324395227908 Eh -43795.44929 eV One Electron Energy: -2769.12162097841747 Eh -75351.63011 eV Two Electron Energy: 1159.66837702613839 Eh 31556.18082 eV CPCM Dielectric : -0.03574249076036 Eh -0.97260 eV SMD CDS (Gcds) : 0.00814687704717 Eh 0.22169 eV Virial components: Potential Energy : -1357.57801843499556 Eh -36941.57596 eV Kinetic Energy : 677.29640047702424 Eh 18430.17203 eV Virial Ratio : 2.00440754960287 DFT components: N(Alpha) : 51.000031735394 electrons N(Beta) : 51.000031735394 electrons N(Total) : 102.000063470788 electrons E(X) : -70.075075539527 Eh E(C) : -4.157938972650 Eh E(XC) : -74.233014512177 Eh CPCM Solvation Model Properties: Surface-charge : -0.04939578566859 Corrected charge : -0.00000000000000 Outlying charge corr. : 0.00016503771694 Eh 0.00449 eV Free-energy (cav+disp) : 0.00814687704717 Eh 0.22169 eV --------------- SCF CONVERGENCE --------------- Last Energy change ... -4.9213e-09 Tolerance : 1.0000e-08 Last MAX-Density change ... 1.8466e-05 Tolerance : 1.0000e-07 Last RMS-Density change ... 2.3583e-06 Tolerance : 5.0000e-09 Last DIIS Error ... 2.6358e-04 Tolerance : 5.0000e-07 Last Orbital Gradient ... 5.6784e-07 Tolerance : 1.0000e-05 Last Orbital Rotation ... 2.1956e-06 Tolerance : 1.0000e-05 Total SCF time: 0 days 0 hours 0 min 17 sec Finished LeanSCF after 17.6 sec Maximum memory used throughout the entire LEANSCF-calculation: 53.6 MB ------------------------- -------------------- FINAL SINGLE POINT ENERGY -680.281617957971 ------------------------- -------------------- Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no 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 ( 5.5 sec) XC gradient ... done ( 0.8 sec) CPCM gradient ... done ( 0.7 sec) SMD gradient ... done ( 0.0 sec) ------------------ CARTESIAN GRADIENT ------------------ 1 N : -0.001315006 -0.001239190 0.000050105 2 C : -0.001010223 -0.000276151 0.000130070 3 N : 0.000015847 0.001974755 -0.000226011 4 C : 0.000343176 -0.001436157 0.000524155 5 C : 0.001783899 0.001247576 -0.000653759 6 C : 0.000318283 -0.000701517 0.000242534 7 N : -0.001470463 -0.000154360 -0.000217274 8 C : 0.000388319 -0.000346872 0.000545966 9 N : -0.000606860 -0.001102421 -0.000278577 10 C : -0.000226849 -0.001118260 0.000275206 11 O : 0.001754505 -0.000432400 -0.000270930 12 O : 0.000050042 0.001487107 0.000079962 13 C : -0.000428247 0.001085158 0.000227011 14 C : 0.000757894 0.000879211 -0.000293392 15 H : -0.000287611 0.000582383 -0.000020459 16 H : 0.000019169 0.000060662 -0.000028505 17 H : -0.000020769 0.000003564 -0.000308435 18 H : -0.000028464 0.000313549 0.000149847 19 H : 0.000294323 -0.000175811 -0.000152222 20 H : -0.000123004 -0.000262721 0.000208218 21 H : -0.000038502 -0.000381292 -0.000117094 22 H : -0.000002455 -0.000307158 0.000064664 23 H : -0.000047453 0.000219091 0.000043728 24 H : -0.000119553 0.000081253 0.000025193 Difference to translation invariance: : 0.0000000000 -0.0000000000 -0.0000000000 Difference to rotation invariance: : -0.0000007423 -0.0001636883 -0.0002434961 Norm of the Cartesian gradient ... 0.0056654470 RMS gradient ... 0.0006676793 MAX gradient ... 0.0019747546 ------- TIMINGS ------- Total SCF gradient time .... 7.475 sec Densities .... 0.004 sec ( 0.1%) One electron gradient .... 0.093 sec ( 1.2%) RI-J Coulomb gradient .... 0.411 sec ( 5.5%) COSX gradient .... 5.455 sec ( 73.0%) XC gradient .... 0.756 sec ( 10.1%) CPCM gradient .... 0.745 sec ( 10.0%) A-Matrix (El+Nuc) .... 0.005 sec ( 0.1%) Potential .... 0.740 sec ( 9.9%) SMD gradient .... 0.004 sec ( 0.0%) 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 .... -680.281617958 Eh Current gradient norm .... 0.005665447 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 .... 0.996137144 Lowest eigenvalues of augmented Hessian: -0.000109306 0.005216584 0.013535388 0.014014031 0.015964901 Length of the computed step .... 0.088151626 The final length of the internal step .... 0.088151626 Converting the step to Cartesian space: Initial RMS(Int)= 0.0080808463 Transforming coordinates: Iter 0: RMS(Cart)= 0.0170169859 RMS(Int)= 0.5746890417 done Storing new coordinates .... done The predicted energy change is .... -0.000055078 Previously predicted energy change .... -0.000208976 Actually observed energy change .... -0.000237860 Ratio of predicted to observed change .... 1.138215802 New trust radius .... 0.700000000 .--------------------. ----------------------|Geometry convergence|------------------------- Item value Tolerance Converged --------------------------------------------------------------------- Energy change -0.0002378599 0.0000050000 NO RMS gradient 0.0003938697 0.0001000000 NO MAX gradient 0.0017855092 0.0003000000 NO RMS step 0.0080808463 0.0020000000 NO MAX step 0.0258374643 0.0040000000 NO ------------------------------------------------------------------------- ........................................................ Max(Bonds) 0.0017 Max(Angles) 0.21 Max(Dihed) 1.48 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) 1.3961 0.000075 0.0005 1.3966 2. B(N 2,C 1) 1.3755 -0.000053 0.0004 1.3759 3. B(C 3,N 0) 1.4076 -0.000089 0.0005 1.4080 4. B(C 4,C 3) 1.4190 -0.000198 0.0006 1.4195 5. B(C 5,C 4) 1.3801 0.000779 -0.0006 1.3795 6. B(C 5,N 2) 1.3718 -0.000099 0.0002 1.3720 7. B(N 6,C 4) 1.3884 0.001480 -0.0017 1.3867 8. B(C 7,N 6) 1.3427 0.000054 0.0006 1.3433 9. B(N 8,C 7) 1.3331 0.000461 -0.0002 1.3329 10. B(N 8,C 5) 1.3549 0.000990 -0.0008 1.3542 11. B(C 9,N 2) 1.4657 0.000713 -0.0009 1.4648 12. B(O 10,C 1) 1.2320 0.001786 -0.0011 1.2309 13. B(O 11,C 3) 1.2358 0.001487 -0.0010 1.2348 14. B(C 12,N 6) 1.4595 0.000385 -0.0004 1.4591 15. B(C 13,N 0) 1.4693 0.000973 -0.0013 1.4681 16. B(H 14,C 7) 1.0786 0.000227 -0.0003 1.0783 17. B(H 15,C 9) 1.0862 0.000018 0.0002 1.0864 18. B(H 16,C 9) 1.0851 0.000101 -0.0001 1.0850 19. B(H 17,C 9) 1.0905 0.000016 0.0000 1.0905 20. B(H 18,C 12) 1.0879 0.000076 0.0000 1.0880 21. B(H 19,C 12) 1.0888 0.000043 -0.0000 1.0888 22. B(H 20,C 12) 1.0876 0.000104 -0.0001 1.0875 23. B(H 21,C 13) 1.0855 0.000087 0.0000 1.0855 24. B(H 22,C 13) 1.0906 0.000026 -0.0000 1.0906 25. B(H 23,C 13) 1.0844 0.000098 -0.0001 1.0843 26. A(C 3,N 0,C 13) 117.58 -0.000828 0.18 117.76 27. A(C 1,N 0,C 13) 116.31 0.000267 -0.08 116.23 28. A(C 1,N 0,C 3) 126.02 0.000565 -0.13 125.89 29. A(N 0,C 1,N 2) 117.61 -0.000698 0.21 117.83 30. A(N 0,C 1,O 10) 120.94 -0.000051 -0.02 120.93 31. A(N 2,C 1,O 10) 121.44 0.000748 -0.14 121.30 32. A(C 1,N 2,C 9) 118.88 0.000032 0.06 118.94 33. A(C 1,N 2,C 5) 119.60 0.000608 -0.12 119.48 34. A(C 5,N 2,C 9) 121.30 -0.000645 0.18 121.48 35. A(N 0,C 3,C 4) 112.20 -0.000058 0.07 112.27 36. A(N 0,C 3,O 11) 121.23 -0.000058 0.00 121.23 37. A(C 4,C 3,O 11) 126.57 0.000116 -0.06 126.52 38. A(C 3,C 4,N 6) 132.15 0.000655 -0.11 132.05 39. A(C 3,C 4,C 5) 122.79 -0.000140 0.03 122.82 40. A(C 5,C 4,N 6) 105.04 -0.000515 0.07 105.12 41. A(N 2,C 5,C 4) 121.51 -0.000288 0.03 121.54 42. A(C 4,C 5,N 8) 111.64 0.000320 -0.07 111.57 43. A(N 2,C 5,N 8) 126.85 -0.000032 0.04 126.90 44. A(C 7,N 6,C 12) 126.12 -0.000438 0.08 126.20 45. A(C 4,N 6,C 12) 128.03 0.000350 -0.09 127.94 46. A(C 4,N 6,C 7) 105.85 0.000088 0.02 105.87 47. A(N 8,C 7,H 14) 124.80 0.000396 -0.04 124.77 48. A(N 6,C 7,H 14) 121.41 -0.000828 0.15 121.55 49. A(N 6,C 7,N 8) 113.79 0.000431 -0.11 113.68 50. A(C 5,N 8,C 7) 103.68 -0.000323 0.09 103.77 51. A(H 15,C 9,H 17) 109.46 0.000241 -0.06 109.41 52. A(N 2,C 9,H 17) 110.65 -0.000466 0.09 110.73 53. A(H 15,C 9,H 16) 109.41 -0.000045 0.04 109.45 54. A(N 2,C 9,H 16) 108.42 0.000049 0.00 108.42 55. A(H 16,C 9,H 17) 109.59 0.000258 -0.08 109.51 56. A(N 2,C 9,H 15) 109.29 -0.000037 0.01 109.30 57. A(H 19,C 12,H 20) 109.46 0.000254 -0.05 109.41 58. A(H 18,C 12,H 20) 109.50 0.000322 -0.06 109.45 59. A(N 6,C 12,H 20) 107.88 -0.000501 0.13 108.01 60. A(H 18,C 12,H 19) 109.66 0.000362 -0.11 109.55 61. A(N 6,C 12,H 19) 110.37 -0.000055 -0.01 110.36 62. A(N 6,C 12,H 18) 109.94 -0.000389 0.09 110.03 63. A(H 21,C 13,H 23) 109.90 0.000232 -0.03 109.87 64. A(N 0,C 13,H 23) 108.35 -0.000115 0.03 108.38 65. A(H 21,C 13,H 22) 109.32 0.000077 -0.03 109.29 66. A(N 0,C 13,H 22) 110.92 0.000154 -0.06 110.86 67. A(H 22,C 13,H 23) 109.26 -0.000066 0.03 109.28 68. A(N 0,C 13,H 21) 109.08 -0.000280 0.06 109.14 69. D(N 2,C 1,N 0,C 13) -177.02 0.000160 -0.65 -177.67 70. D(O 10,C 1,N 0,C 3) -174.04 -0.000010 -0.76 -174.81 71. D(O 10,C 1,N 0,C 13) 2.50 0.000028 -0.69 1.81 72. D(N 2,C 1,N 0,C 3) 6.43 0.000121 -0.72 5.70 73. D(C 5,N 2,C 1,O 10) 175.89 0.000146 0.19 176.08 74. D(C 5,N 2,C 1,N 0) -4.59 0.000009 0.15 -4.44 75. D(C 9,N 2,C 1,N 0) -179.30 0.000105 -0.86 -180.15 76. D(C 9,N 2,C 1,O 10) 1.18 0.000242 -0.82 0.36 77. D(O 11,C 3,N 0,C 13) -1.36 -0.000083 0.00 -1.36 78. D(O 11,C 3,N 0,C 1) 175.15 -0.000010 0.06 175.20 79. D(C 4,C 3,N 0,C 1) -5.02 -0.000218 0.99 -4.02 80. D(C 4,C 3,N 0,C 13) 178.48 -0.000291 0.94 179.42 81. D(N 6,C 4,C 3,N 0) -179.38 0.000109 -0.60 -179.98 82. D(C 5,C 4,C 3,O 11) -178.04 -0.000088 0.26 -177.78 83. D(C 5,C 4,C 3,N 0) 2.14 0.000134 -0.75 1.39 84. D(N 6,C 4,C 3,O 11) 0.45 -0.000113 0.40 0.85 85. D(N 8,C 5,C 4,N 6) -0.03 0.000004 0.09 0.05 86. D(N 8,C 5,C 4,C 3) 178.81 -0.000000 0.20 179.00 87. D(N 2,C 5,C 4,C 3) -0.94 -0.000044 0.27 -0.67 88. D(N 8,C 5,N 2,C 9) -2.98 -0.000123 1.12 -1.86 89. D(N 2,C 5,C 4,N 6) -179.78 -0.000040 0.16 -179.62 90. D(N 8,C 5,N 2,C 1) -177.56 -0.000064 0.13 -177.43 91. D(C 4,C 5,N 2,C 9) 176.73 -0.000072 1.04 177.76 92. D(C 4,C 5,N 2,C 1) 2.15 -0.000012 0.04 2.19 93. D(C 12,N 6,C 4,C 5) 179.36 -0.000021 0.11 179.47 94. D(C 12,N 6,C 4,C 3) 0.68 -0.000001 -0.02 0.67 95. D(C 7,N 6,C 4,C 5) 0.03 0.000057 -0.21 -0.17 96. D(C 7,N 6,C 4,C 3) -178.65 0.000077 -0.33 -178.98 97. D(H 14,C 7,N 6,C 4) -179.64 0.000021 -0.01 -179.65 98. D(N 8,C 7,N 6,C 12) -179.37 -0.000035 -0.05 -179.42 99. D(N 8,C 7,N 6,C 4) -0.02 -0.000104 0.26 0.23 100. D(H 14,C 7,N 6,C 12) 1.01 0.000091 -0.32 0.69 101. D(C 5,N 8,C 7,H 14) 179.61 -0.000032 0.05 179.66 102. D(C 5,N 8,C 7,N 6) 0.00 0.000104 -0.20 -0.20 103. D(C 7,N 8,C 5,C 4) 0.02 -0.000063 0.07 0.09 104. D(C 7,N 8,C 5,N 2) 179.75 -0.000017 0.00 179.75 105. D(H 17,C 9,N 2,C 1) 77.81 0.000079 -0.33 77.48 106. D(H 16,C 9,N 2,C 5) 23.41 0.000172 -1.35 22.06 107. D(H 16,C 9,N 2,C 1) -161.98 0.000144 -0.38 -162.35 108. D(H 15,C 9,N 2,C 5) 142.59 0.000126 -1.30 141.29 109. D(H 15,C 9,N 2,C 1) -42.79 0.000098 -0.32 -43.12 110. D(H 20,C 12,N 6,C 4) 174.01 -0.000184 1.09 175.10 111. D(H 19,C 12,N 6,C 7) 112.76 -0.000302 1.48 114.24 112. D(H 19,C 12,N 6,C 4) -66.44 -0.000214 1.11 -65.33 113. D(H 18,C 12,N 6,C 7) -126.14 -0.000139 1.40 -124.75 114. D(H 18,C 12,N 6,C 4) 54.65 -0.000051 1.03 55.68 115. D(H 23,C 13,N 0,C 1) 158.40 -0.000131 0.90 159.29 116. D(H 22,C 13,N 0,C 3) 95.16 -0.000110 0.95 96.12 117. D(H 22,C 13,N 0,C 1) -81.69 -0.000192 0.91 -80.77 118. D(H 21,C 13,N 0,C 3) -144.37 -0.000100 0.92 -143.45 119. D(H 21,C 13,N 0,C 1) 38.78 -0.000181 0.88 39.66 ---------------------------------------------------------------------------- Geometry step timings: Preparation and reading OPT file: 0.000 s ( 0.597 %) Internal coordinates : 0.000 s ( 0.722 %) B/P matrices and projection : 0.002 s (39.806 %) Hessian update/contruction : 0.000 s (11.725 %) Making the step : 0.001 s (28.703 %) Converting the step to Cartesian: 0.000 s ( 3.560 %) Storing new data : 0.000 s ( 0.797 %) Checking convergence : 0.000 s ( 0.871 %) Final printing : 0.001 s (13.194 %) 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 : 29.786 s Time for complete geometry iter : 30.497 s ************************************************************* * GEOMETRY OPTIMIZATION CYCLE 7 * ************************************************************* --------------------------------- CARTESIAN COORDINATES (ANGSTROEM) --------------------------------- N 1.539047 0.644056 -0.102473 C 1.684286 -0.743984 -0.153126 N 0.541388 -1.509889 -0.137073 C 0.329165 1.341306 0.077351 C -0.791753 0.471239 0.117085 C -0.677764 -0.900149 0.019490 N -2.148656 0.711207 0.272675 C -2.739398 -0.495066 0.254539 N -1.885168 -1.507271 0.105344 C 0.665264 -2.968383 -0.192273 O 2.799379 -1.261046 -0.219561 O 0.310029 2.570219 0.196353 C -2.819644 1.996885 0.433144 C 2.777246 1.429487 -0.174568 H -3.808016 -0.601586 0.351969 H 1.414849 -3.237274 -0.931226 H -0.294099 -3.383124 -0.483379 H 0.955131 -3.368297 0.779972 H -2.568046 2.654673 -0.396110 H -2.524172 2.463919 1.371262 H -3.892253 1.817692 0.440633 H 3.447521 0.971888 -0.895377 H 3.268181 1.470754 0.798449 H 2.526082 2.435443 -0.491800 ---------------------------- CARTESIAN COORDINATES (A.U.) ---------------------------- NO LB ZA FRAG MASS X Y Z 0 N 7.0000 0 14.007 2.908377 1.217089 -0.193646 1 C 6.0000 0 12.011 3.182839 -1.405927 -0.289365 2 N 7.0000 0 14.007 1.023075 -2.853277 -0.259030 3 C 6.0000 0 12.011 0.622031 2.534701 0.146172 4 C 6.0000 0 12.011 -1.496196 0.890513 0.221258 5 C 6.0000 0 12.011 -1.280788 -1.701034 0.036831 6 N 7.0000 0 14.007 -4.060371 1.343986 0.515281 7 C 6.0000 0 12.011 -5.176712 -0.935540 0.481008 8 N 7.0000 0 14.007 -3.562451 -2.848329 0.199071 9 C 6.0000 0 12.011 1.257166 -5.609432 -0.363344 10 O 8.0000 0 15.999 5.290060 -2.383031 -0.414909 11 O 8.0000 0 15.999 0.585870 4.857010 0.371053 12 C 6.0000 0 12.011 -5.328355 3.773566 0.818523 13 C 6.0000 0 12.011 5.248235 2.701339 -0.329886 14 H 1.0000 0 1.008 -7.196108 -1.136833 0.665126 15 H 1.0000 0 1.008 2.673677 -6.117561 -1.759762 16 H 1.0000 0 1.008 -0.555766 -6.393177 -0.913453 17 H 1.0000 0 1.008 1.804937 -6.365159 1.473933 18 H 1.0000 0 1.008 -4.852904 5.016605 -0.748539 19 H 1.0000 0 1.008 -4.769993 4.656133 2.591309 20 H 1.0000 0 1.008 -7.355293 3.434940 0.832676 21 H 1.0000 0 1.008 6.514870 1.836602 -1.692018 22 H 1.0000 0 1.008 6.175967 2.779323 1.508850 23 H 1.0000 0 1.008 4.773604 4.602320 -0.929368 -------------------------------- INTERNAL COORDINATES (ANGSTROEM) -------------------------------- N 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 1.396537068905 0.00000000 0.00000000 N 2 1 0 1.375893390597 117.80487777 0.00000000 C 1 2 3 1.407945167638 125.88879073 5.70266492 C 4 1 2 1.419524838303 112.24681969 355.97526651 C 3 2 1 1.372088286982 119.47404474 355.55217081 N 5 4 1 1.386714728919 132.04714344 180.04017862 C 7 5 4 1.343279366978 105.86723738 181.01473341 N 8 7 5 1.332864044896 113.67974028 0.24108411 C 3 2 1 1.464786050304 118.91955198 179.86560318 O 2 1 3 1.230934506740 120.90858782 179.49093746 O 4 1 2 1.234809738139 121.23073762 175.20898493 C 7 5 4 1.459090532326 127.93750553 0.66525534 C 1 2 3 1.468072859781 116.24797393 182.31516660 H 8 7 5 1.078325001356 121.55420927 180.35546190 H 10 3 2 1.086384413616 109.29492608 316.88725736 H 10 3 2 1.084955463243 108.41845875 197.64881781 H 10 3 2 1.090511352604 110.73383180 77.48015978 H 13 7 5 1.087955885803 110.03395008 55.67677907 H 13 7 5 1.088802114425 110.36047728 294.66341544 H 13 7 5 1.087500155379 108.00715936 175.09583621 H 14 1 2 1.085463139339 109.14007942 39.65779322 H 14 1 2 1.090633838107 110.85993336 279.22299653 H 14 1 2 1.084281965811 108.38243226 159.29043395 --------------------------- INTERNAL COORDINATES (A.U.) --------------------------- N 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 2.639072596100 0.00000000 0.00000000 N 2 1 0 2.600061697700 117.80487777 0.00000000 C 1 2 3 2.660630778414 125.88879073 5.70266492 C 4 1 2 2.682513184692 112.24681969 355.97526651 C 3 2 1 2.592871093957 119.47404474 355.55217081 N 5 4 1 2.620511063531 132.04714344 180.04017862 C 7 5 4 2.538430124935 105.86723738 181.01473341 N 8 7 5 2.518748018604 113.67974028 0.24108411 C 3 2 1 2.768044479862 118.91955198 179.86560318 O 2 1 3 2.326129106532 120.90858782 179.49093746 O 4 1 2 2.333452232582 121.23073762 175.20898493 C 7 5 4 2.757281510694 127.93750553 0.66525534 C 1 2 3 2.774255649629 116.24797393 182.31516660 H 8 7 5 2.037738935924 121.55420927 180.35546190 H 10 3 2 2.052969017895 109.29492608 316.88725736 H 10 3 2 2.050268693032 108.41845875 197.64881781 H 10 3 2 2.060767802354 110.73383180 77.48015978 H 13 7 5 2.055938669955 110.03395008 55.67677907 H 13 7 5 2.057537810298 110.36047728 294.66341544 H 13 7 5 2.055077464263 108.00715936 175.09583621 H 14 1 2 2.051228061817 109.14007942 39.65779322 H 14 1 2 2.060999266409 110.85993336 279.22299653 H 14 1 2 2.048995967333 108.38243226 159.29043395 Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no 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 ... 15713 Total number of primitive shell pairs ... 58308 Primitive shell pairs kept ... 34030 la=0 lb=0: 3959 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: 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= 929.389200586364 Eh Diagonalization of the overlap matrix: Smallest eigenvalue ... 3.686e-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 ... 116091 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 ... 32416 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 ... 71224 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_smd_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 ... 78.3550 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 SMD-CDS solvent descriptors: Soln ... 1.3328 Soln25 ... 1.3323 Sola ... 0.0000 Solb ... 0.0000 Solg ... 0.0000 Solc ... 0.0000 Solh ... 0.0000 Radii: Scheme ... Element-dependent radii Radius for N used is 3.5716 Bohr (= 1.8900 Ang.) Radius for C used is 3.4960 Bohr (= 1.8500 Ang.) Radius for O used is 2.8724 Bohr (= 1.5200 Ang.) Radius for H used is 2.2677 Bohr (= 1.2000 Ang.) Calculating surface ... done! ( 0.0s) Cavity surface points ... 1801 Cavity Volume ... 1247.1973 Cavity Surface-area ... 732.5649 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 -680.2894089790629550 0.00e+00 2.26e-04 1.71e-03 6.95e-03 0.700 1.7 2 -680.2895263052153041 -1.17e-04 2.06e-04 1.59e-03 5.42e-03 0.700 1.4 ***Turning on AO-DIIS*** 3 -680.2896182509825849 -9.19e-05 1.64e-04 1.28e-03 4.03e-03 0.700 1.0 *** Initializing SOSCF *** ---------------------------------------S-O-S-C-F-------------------------------------- Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec) -------------------------------------------------------------------------------------- 4 -680.2896859218294594 -6.77e-05 4.07e-04 3.21e-03 2.90e-03 1.4 *** Restarting incremental Fock matrix formation *** 5 -680.2898544763115751 -1.69e-04 3.87e-05 2.65e-04 4.02e-05 1.8 6 -680.2898547926140509 -3.16e-07 1.38e-05 6.90e-05 1.30e-05 1.2 7 -680.2898547709717150 2.16e-08 6.92e-06 4.12e-05 2.82e-05 1.2 8 -680.2898548153691536 -4.44e-08 2.46e-06 1.30e-05 2.83e-06 1.1 9 -680.2898548082243906 7.14e-09 1.74e-06 1.62e-05 3.31e-06 1.3 **** Energy Check signals convergence **** ***************************************************** * SUCCESS * * SCF CONVERGED AFTER 9 CYCLES * ***************************************************** Recomputing exchange energy using gridx3 ... done ( 1.904 sec) Old exchange energy : -17.613427251 Eh New exchange energy : -17.613417193 Eh Exchange energy change after final integration : 0.000010058 Eh Total energy after final integration : -680.289844749 Eh SMD CDS free energy correction energy : 5.11941 Kcal/mol Total Energy after SMD CDS correction = -680.281686447 Eh **** ENERGY FILE WAS UPDATED (caffeine_opt_smd_wat.en.tmp) **** ---------------- TOTAL SCF ENERGY ---------------- Total Energy : -680.28168644729749 Eh -18511.40579 eV Components: Nuclear Repulsion : 929.38920058636450 Eh 25289.96586 eV Electronic Energy : -1609.64343738999787 Eh -43800.62471 eV One Electron Energy: -2769.50238501193235 Eh -75361.99123 eV Two Electron Energy: 1159.85894762193448 Eh 31561.36651 eV CPCM Dielectric : -0.03561800346182 Eh -0.96922 eV SMD CDS (Gcds) : 0.00815830216536 Eh 0.22200 eV Virial components: Potential Energy : -1357.59099999926957 Eh -36941.92920 eV Kinetic Energy : 677.30931355197208 Eh 18430.52341 eV Virial Ratio : 2.00438850143628 DFT components: N(Alpha) : 51.000023436138 electrons N(Beta) : 51.000023436138 electrons N(Total) : 102.000046872276 electrons E(X) : -70.077445925409 Eh E(C) : -4.158114926385 Eh E(XC) : -74.235560851794 Eh CPCM Solvation Model Properties: Surface-charge : -0.04939355603112 Corrected charge : 0.00000000000000 Outlying charge corr. : 0.00016503745627 Eh 0.00449 eV Free-energy (cav+disp) : 0.00815830216536 Eh 0.22200 eV --------------- SCF CONVERGENCE --------------- Last Energy change ... -7.1448e-09 Tolerance : 1.0000e-08 Last MAX-Density change ... 1.6194e-05 Tolerance : 1.0000e-07 Last RMS-Density change ... 1.7430e-06 Tolerance : 5.0000e-09 Last DIIS Error ... 2.8991e-03 Tolerance : 5.0000e-07 Last Orbital Gradient ... 3.3103e-06 Tolerance : 1.0000e-05 Last Orbital Rotation ... 5.0208e-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 -680.281686447297 ------------------------- -------------------- Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no 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 ( 5.6 sec) XC gradient ... done ( 0.8 sec) CPCM gradient ... done ( 0.8 sec) SMD gradient ... done ( 0.0 sec) ------------------ CARTESIAN GRADIENT ------------------ 1 N : 0.000064615 -0.000141171 0.000418424 2 C : -0.000265569 -0.000177173 0.000383607 3 N : 0.000317851 0.000424409 -0.000041637 4 C : -0.000104907 -0.000344374 -0.001762965 5 C : 0.000278454 0.000725460 -0.000035392 6 C : 0.000180417 -0.000317791 0.000267193 7 N : -0.000062374 -0.000173904 0.000251765 8 C : -0.000245448 -0.000620568 -0.000040793 9 N : -0.000114258 -0.000235241 0.000044072 10 C : -0.000335128 -0.000743906 0.000008556 11 O : 0.000193430 0.000043969 -0.000302464 12 O : 0.000086663 0.000223465 0.000793916 13 C : -0.000234607 0.000630268 0.000105806 14 C : 0.000457981 0.000520312 -0.000220704 15 H : -0.000112197 0.000374277 -0.000036232 16 H : 0.000057843 0.000096764 0.000013766 17 H : 0.000032569 -0.000004554 -0.000207586 18 H : -0.000039475 0.000201915 0.000118535 19 H : 0.000197443 -0.000107781 -0.000033152 20 H : -0.000109068 -0.000128298 0.000154564 21 H : -0.000033193 -0.000122725 -0.000074571 22 H : -0.000051621 -0.000302072 0.000135906 23 H : -0.000082545 0.000130896 0.000060970 24 H : -0.000076877 0.000047824 -0.000001584 Difference to translation invariance: : 0.0000000000 0.0000000000 -0.0000000000 Difference to rotation invariance: : -0.0000464134 -0.0001440748 -0.0002272749 Norm of the Cartesian gradient ... 0.0029003511 RMS gradient ... 0.0003418097 MAX gradient ... 0.0017629652 ------- TIMINGS ------- Total SCF gradient time .... 7.873 sec Densities .... 0.004 sec ( 0.1%) One electron gradient .... 0.094 sec ( 1.2%) RI-J Coulomb gradient .... 0.553 sec ( 7.0%) COSX gradient .... 5.613 sec ( 71.3%) XC gradient .... 0.764 sec ( 9.7%) CPCM gradient .... 0.834 sec ( 10.6%) A-Matrix (El+Nuc) .... 0.005 sec ( 0.1%) Potential .... 0.829 sec ( 10.5%) SMD gradient .... 0.004 sec ( 0.0%) Maximum memory used throughout the entire SCFGRAD-calculation: 64.7 MB ------------------------------------------------------------------------------ ORCA GEOMETRY RELAXATION STEP ------------------------------------------------------------------------------ Reading the OPT-File .... done Getting information on internals .... done Copying old internal coords+grads .... done Making the new internal coordinates .... (2022 redundants) done Validating the new internal coordinates .... (2022 redundants) done Calculating the B-matrix .... done Calculating the G,G- and P matrices .... done Transforming gradient to internals .... done Projecting the internal gradient .... done Number of atoms .... 24 Number of internal coordinates .... 119 Current Energy .... -680.281686447 Eh Current gradient norm .... 0.002900351 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 .... 0.989105630 Lowest eigenvalues of augmented Hessian: -0.000117418 0.003257794 0.010854529 0.013860339 0.015289174 Length of the computed step .... 0.148828913 The final length of the internal step .... 0.148828913 Converting the step to Cartesian space: Initial RMS(Int)= 0.0136431241 Transforming coordinates: Iter 0: RMS(Cart)= 0.0280753180 RMS(Int)= 0.0136500230 done Storing new coordinates .... done The predicted energy change is .... -0.000060009 Previously predicted energy change .... -0.000055078 Actually observed energy change .... -0.000068489 Ratio of predicted to observed change .... 1.243502822 New trust radius .... 0.700000000 .--------------------. ----------------------|Geometry convergence|------------------------- Item value Tolerance Converged --------------------------------------------------------------------- Energy change -0.0000684893 0.0000050000 NO RMS gradient 0.0001807419 0.0001000000 NO MAX gradient 0.0004251824 0.0003000000 NO RMS step 0.0136431241 0.0020000000 NO MAX step 0.0443222087 0.0040000000 NO ------------------------------------------------------------------------- ........................................................ Max(Bonds) 0.0020 Max(Angles) 0.27 Max(Dihed) 2.54 Max(Improp) 0.00 --------------------------------------------------------------------- The optimization has not yet converged - more geometry cycles are needed --------------------------------------------------------------------------- Redundant Internal Coordinates (Angstroem and degrees) Definition Value dE/dq Step New-Value ---------------------------------------------------------------------------- 1. B(C 1,N 0) 1.3965 0.000227 0.0001 1.3966 2. B(N 2,C 1) 1.3759 0.000148 0.0000 1.3759 3. B(C 3,N 0) 1.4079 0.000055 0.0003 1.4082 4. B(C 4,C 3) 1.4195 0.000043 0.0005 1.4200 5. B(C 5,C 4) 1.3796 0.000418 -0.0008 1.3788 6. B(C 5,N 2) 1.3721 0.000092 0.0001 1.3722 7. B(N 6,C 4) 1.3867 0.000368 -0.0020 1.3847 8. B(C 7,N 6) 1.3433 0.000298 0.0004 1.3436 9. B(N 8,C 7) 1.3329 0.000165 -0.0004 1.3325 10. B(N 8,C 5) 1.3542 0.000409 -0.0011 1.3531 11. B(C 9,N 2) 1.4648 0.000425 -0.0015 1.4633 12. B(O 10,C 1) 1.2309 0.000173 -0.0011 1.2299 13. B(O 11,C 3) 1.2348 0.000298 -0.0011 1.2338 14. B(C 12,N 6) 1.4591 0.000335 -0.0008 1.4583 15. B(C 13,N 0) 1.4681 0.000423 -0.0018 1.4663 16. B(H 14,C 7) 1.0783 0.000071 -0.0004 1.0780 17. B(H 15,C 9) 1.0864 0.000008 0.0002 1.0866 18. B(H 16,C 9) 1.0850 0.000027 -0.0001 1.0848 19. B(H 17,C 9) 1.0905 0.000021 -0.0000 1.0905 20. B(H 18,C 12) 1.0880 0.000003 0.0001 1.0881 21. B(H 19,C 12) 1.0888 0.000049 -0.0001 1.0887 22. B(H 20,C 12) 1.0875 0.000054 -0.0002 1.0873 23. B(H 21,C 13) 1.0855 0.000005 0.0001 1.0855 24. B(H 22,C 13) 1.0906 0.000020 -0.0000 1.0906 25. B(H 23,C 13) 1.0843 0.000065 -0.0002 1.0841 26. A(C 3,N 0,C 13) 117.78 -0.000126 0.25 118.03 27. A(C 1,N 0,C 13) 116.25 0.000228 -0.11 116.14 28. A(C 1,N 0,C 3) 125.89 -0.000100 -0.15 125.74 29. A(N 0,C 1,N 2) 117.80 0.000031 0.16 117.97 30. A(N 0,C 1,O 10) 120.91 -0.000155 -0.03 120.88 31. A(N 2,C 1,O 10) 121.28 0.000122 -0.19 121.09 32. A(C 1,N 2,C 9) 118.92 0.000263 0.03 118.95 33. A(C 1,N 2,C 5) 119.47 0.000042 -0.10 119.37 34. A(C 5,N 2,C 9) 121.46 -0.000308 0.27 121.73 35. A(N 0,C 3,C 4) 112.25 0.000167 0.00 112.25 36. A(N 0,C 3,O 11) 121.23 -0.000101 0.02 121.25 37. A(C 4,C 3,O 11) 126.52 -0.000072 -0.07 126.45 38. A(C 3,C 4,N 6) 132.05 0.000275 -0.14 131.90 39. A(C 3,C 4,C 5) 122.82 -0.000085 0.05 122.87 40. A(C 5,C 4,N 6) 105.12 -0.000190 0.10 105.22 41. A(N 2,C 5,C 4) 121.55 -0.000053 0.04 121.59 42. A(C 4,C 5,N 8) 111.56 0.000070 -0.09 111.47 43. A(N 2,C 5,N 8) 126.89 -0.000017 0.04 126.93 44. A(C 7,N 6,C 12) 126.19 -0.000160 0.10 126.30 45. A(C 4,N 6,C 12) 127.94 0.000013 -0.10 127.83 46. A(C 4,N 6,C 7) 105.87 0.000148 0.00 105.87 47. A(N 8,C 7,H 14) 124.77 0.000396 -0.08 124.69 48. A(N 6,C 7,H 14) 121.55 -0.000373 0.19 121.74 49. A(N 6,C 7,N 8) 113.68 -0.000024 -0.11 113.57 50. A(C 5,N 8,C 7) 103.77 -0.000004 0.09 103.87 51. A(H 15,C 9,H 17) 109.41 0.000184 -0.09 109.31 52. A(N 2,C 9,H 17) 110.73 -0.000310 0.14 110.87 53. A(H 15,C 9,H 16) 109.45 -0.000002 0.06 109.51 54. A(N 2,C 9,H 16) 108.42 0.000090 -0.02 108.40 55. A(H 16,C 9,H 17) 109.52 0.000150 -0.12 109.39 56. A(N 2,C 9,H 15) 109.29 -0.000112 0.04 109.33 57. A(H 19,C 12,H 20) 109.41 0.000071 -0.06 109.36 58. A(H 18,C 12,H 20) 109.45 0.000152 -0.08 109.37 59. A(N 6,C 12,H 20) 108.01 -0.000146 0.16 108.17 60. A(H 18,C 12,H 19) 109.55 0.000182 -0.15 109.40 61. A(N 6,C 12,H 19) 110.36 -0.000011 -0.02 110.34 62. A(N 6,C 12,H 18) 110.03 -0.000250 0.15 110.18 63. A(H 21,C 13,H 23) 109.87 0.000214 -0.07 109.80 64. A(N 0,C 13,H 23) 108.38 -0.000025 0.03 108.41 65. A(H 21,C 13,H 22) 109.30 0.000095 -0.04 109.26 66. A(N 0,C 13,H 22) 110.86 0.000028 -0.08 110.78 67. A(H 22,C 13,H 23) 109.28 0.000000 0.03 109.31 68. A(N 0,C 13,H 21) 109.14 -0.000310 0.13 109.27 69. D(N 2,C 1,N 0,C 13) -177.68 0.000013 -0.42 -178.11 70. D(O 10,C 1,N 0,C 3) -174.81 -0.000212 -0.88 -175.68 71. D(O 10,C 1,N 0,C 13) 1.81 -0.000176 -0.70 1.11 72. D(N 2,C 1,N 0,C 3) 5.70 -0.000023 -0.60 5.10 73. D(C 5,N 2,C 1,O 10) 176.06 0.000070 0.79 176.85 74. D(C 5,N 2,C 1,N 0) -4.45 -0.000121 0.52 -3.93 75. D(C 9,N 2,C 1,N 0) 179.87 -0.000056 -1.24 178.62 76. D(C 9,N 2,C 1,O 10) 0.38 0.000135 -0.97 -0.59 77. D(O 11,C 3,N 0,C 13) -1.36 -0.000423 1.35 -0.01 78. D(O 11,C 3,N 0,C 1) 175.21 -0.000375 1.51 176.72 79. D(C 4,C 3,N 0,C 1) -4.02 0.000177 0.39 -3.64 80. D(C 4,C 3,N 0,C 13) 179.41 0.000130 0.22 179.63 81. D(N 6,C 4,C 3,N 0) -179.96 -0.000268 0.31 -179.65 82. D(C 5,C 4,C 3,O 11) -177.78 0.000381 -1.31 -179.09 83. D(C 5,C 4,C 3,N 0) 1.40 -0.000207 -0.09 1.31 84. D(N 6,C 4,C 3,O 11) 0.86 0.000320 -0.92 -0.06 85. D(N 8,C 5,C 4,N 6) 0.06 0.000139 -0.26 -0.20 86. D(N 8,C 5,C 4,C 3) 179.01 0.000097 0.04 179.05 87. D(N 2,C 5,C 4,C 3) -0.66 0.000096 0.11 -0.55 88. D(N 8,C 5,N 2,C 9) -1.85 0.000040 1.52 -0.33 89. D(N 2,C 5,C 4,N 6) -179.62 0.000137 -0.19 -179.81 90. D(N 8,C 5,N 2,C 1) -177.42 0.000081 -0.25 -177.66 91. D(C 4,C 5,N 2,C 9) 177.77 0.000043 1.44 179.22 92. D(C 4,C 5,N 2,C 1) 2.20 0.000083 -0.32 1.88 93. D(C 12,N 6,C 4,C 5) 179.48 -0.000117 0.50 179.98 94. D(C 12,N 6,C 4,C 3) 0.67 -0.000064 0.16 0.82 95. D(C 7,N 6,C 4,C 5) -0.17 -0.000160 0.27 0.10 96. D(C 7,N 6,C 4,C 3) -178.99 -0.000107 -0.07 -179.05 97. D(H 14,C 7,N 6,C 4) -179.64 0.000083 -0.21 -179.86 98. D(N 8,C 7,N 6,C 12) -179.42 0.000095 -0.39 -179.81 99. D(N 8,C 7,N 6,C 4) 0.24 0.000139 -0.18 0.06 100. D(H 14,C 7,N 6,C 12) 0.70 0.000040 -0.43 0.27 101. D(C 5,N 8,C 7,H 14) 179.68 0.000004 0.08 179.75 102. D(C 5,N 8,C 7,N 6) -0.20 -0.000052 0.02 -0.19 103. D(C 7,N 8,C 5,C 4) 0.08 -0.000057 0.15 0.23 104. D(C 7,N 8,C 5,N 2) 179.73 -0.000056 0.07 179.81 105. D(H 17,C 9,N 2,C 1) 77.48 0.000063 -0.69 76.79 106. D(H 16,C 9,N 2,C 5) 22.05 0.000166 -2.54 19.51 107. D(H 16,C 9,N 2,C 1) -162.35 0.000116 -0.78 -163.13 108. D(H 15,C 9,N 2,C 5) 141.29 0.000152 -2.45 138.84 109. D(H 15,C 9,N 2,C 1) -43.11 0.000102 -0.69 -43.80 110. D(H 20,C 12,N 6,C 4) 175.10 -0.000181 2.09 177.19 111. D(H 19,C 12,N 6,C 7) 114.25 -0.000137 2.38 116.63 112. D(H 19,C 12,N 6,C 4) -65.34 -0.000190 2.11 -63.23 113. D(H 18,C 12,N 6,C 7) -124.74 -0.000080 2.28 -122.46 114. D(H 18,C 12,N 6,C 4) 55.68 -0.000133 2.00 57.68 115. D(H 23,C 13,N 0,C 1) 159.29 -0.000139 1.77 161.06 116. D(H 22,C 13,N 0,C 3) 96.12 -0.000105 1.91 98.03 117. D(H 22,C 13,N 0,C 1) -80.78 -0.000138 1.77 -79.01 118. D(H 21,C 13,N 0,C 3) -143.44 -0.000170 1.90 -141.54 119. D(H 21,C 13,N 0,C 1) 39.66 -0.000203 1.76 41.42 ---------------------------------------------------------------------------- Geometry step timings: Preparation and reading OPT file: 0.000 s ( 0.593 %) Internal coordinates : 0.000 s ( 0.662 %) B/P matrices and projection : 0.002 s (39.767 %) Hessian update/contruction : 0.000 s (10.929 %) Making the step : 0.001 s (30.367 %) Converting the step to Cartesian: 0.000 s ( 3.377 %) Storing new data : 0.000 s ( 0.799 %) Checking convergence : 0.000 s ( 0.821 %) Final printing : 0.001 s (12.685 %) 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 : 28.719 s Time for complete geometry iter : 29.453 s ************************************************************* * GEOMETRY OPTIMIZATION CYCLE 8 * ************************************************************* --------------------------------- CARTESIAN COORDINATES (ANGSTROEM) --------------------------------- N 1.537884 0.645727 -0.092512 C 1.682054 -0.742573 -0.142840 N 0.541447 -1.511830 -0.119141 C 0.326069 1.341291 0.082841 C -0.793546 0.468972 0.126249 C -0.678134 -0.901819 0.033726 N -2.148928 0.710460 0.274495 C -2.740407 -0.495932 0.263608 N -1.884830 -1.507563 0.121671 C 0.668116 -2.967284 -0.201129 O 2.795376 -1.259343 -0.220645 O 0.301271 2.571362 0.174836 C -2.817645 1.998500 0.417428 C 2.776772 1.426894 -0.163412 H -3.808420 -0.604846 0.360953 H 1.396084 -3.222472 -0.966383 H -0.298606 -3.380601 -0.468441 H 0.988304 -3.383828 0.754434 H -2.592226 2.635256 -0.435566 H -2.495640 2.492491 1.332556 H -3.889484 1.820938 0.461624 H 3.435647 0.987092 -0.905572 H 3.281745 1.440181 0.803137 H 2.525696 2.441626 -0.450618 ---------------------------- CARTESIAN COORDINATES (A.U.) ---------------------------- NO LB ZA FRAG MASS X Y Z 0 N 7.0000 0 14.007 2.906180 1.220248 -0.174823 1 C 6.0000 0 12.011 3.178621 -1.403260 -0.269928 2 N 7.0000 0 14.007 1.023187 -2.856945 -0.225144 3 C 6.0000 0 12.011 0.616182 2.534673 0.156546 4 C 6.0000 0 12.011 -1.499585 0.886229 0.238576 5 C 6.0000 0 12.011 -1.281488 -1.704191 0.063733 6 N 7.0000 0 14.007 -4.060884 1.342575 0.518721 7 C 6.0000 0 12.011 -5.178619 -0.937175 0.498148 8 N 7.0000 0 14.007 -3.561812 -2.848882 0.229926 9 C 6.0000 0 12.011 1.262556 -5.607353 -0.380079 10 O 8.0000 0 15.999 5.282496 -2.379812 -0.416958 11 O 8.0000 0 15.999 0.569320 4.859171 0.330393 12 C 6.0000 0 12.011 -5.324577 3.776618 0.788825 13 C 6.0000 0 12.011 5.247338 2.696439 -0.308804 14 H 1.0000 0 1.008 -7.196872 -1.142993 0.682102 15 H 1.0000 0 1.008 2.638217 -6.089589 -1.826200 16 H 1.0000 0 1.008 -0.564283 -6.388411 -0.885225 17 H 1.0000 0 1.008 1.867625 -6.394508 1.425674 18 H 1.0000 0 1.008 -4.898597 4.979912 -0.823100 19 H 1.0000 0 1.008 -4.716077 4.710126 2.518166 20 H 1.0000 0 1.008 -7.350059 3.441074 0.872342 21 H 1.0000 0 1.008 6.492431 1.865334 -1.711283 22 H 1.0000 0 1.008 6.201599 2.721547 1.517709 23 H 1.0000 0 1.008 4.772873 4.614004 -0.851545 -------------------------------- INTERNAL COORDINATES (ANGSTROEM) -------------------------------- N 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 1.396673052165 0.00000000 0.00000000 N 2 1 0 1.375972595114 118.00351819 0.00000000 C 1 2 3 1.408209061040 125.75273649 5.11199943 C 4 1 2 1.419987228349 112.26438007 356.34966867 C 3 2 1 1.372173876468 119.35009865 356.07984713 N 5 4 1 1.384684906996 131.90668056 180.32437956 C 7 5 4 1.343632587339 105.86906093 180.93171458 N 8 7 5 1.332500393333 113.56967782 0.05345410 C 3 2 1 1.463253580729 118.90511128 178.64826655 O 2 1 3 1.229874887169 120.88939399 179.22567217 O 4 1 2 1.233755935463 121.26798565 176.71502219 C 7 5 4 1.458307374771 127.83456211 0.81097565 C 1 2 3 1.466318967917 116.14160451 181.88792254 H 8 7 5 1.077956701115 121.74464422 180.13857733 H 10 3 2 1.086587914082 109.33298448 316.19961919 H 10 3 2 1.084821405635 108.39912622 196.87641946 H 10 3 2 1.090472986291 110.87112325 76.78773788 H 13 7 5 1.088058266707 110.18503816 57.68110380 H 13 7 5 1.088656202147 110.33688598 296.77104519 H 13 7 5 1.087345291572 108.16585057 177.18728688 H 14 1 2 1.085515274215 109.27132835 41.42235543 H 14 1 2 1.090592398266 110.78405447 280.99640552 H 14 1 2 1.084069234892 108.40871440 161.05957122 --------------------------- INTERNAL COORDINATES (A.U.) --------------------------- N 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 2.639329567221 0.00000000 0.00000000 N 2 1 0 2.600211372547 118.00351819 0.00000000 C 1 2 3 2.661129464671 125.75273649 5.11199943 C 4 1 2 2.683386975246 112.26438007 356.34966867 C 3 2 1 2.593032834646 119.35009865 356.07984713 N 5 4 1 2.616675255997 131.90668056 180.32437956 C 7 5 4 2.539097614683 105.86906093 180.93171458 N 8 7 5 2.518060816741 113.56967782 0.05345410 C 3 2 1 2.765148532058 118.90511128 178.64826655 O 2 1 3 2.324126715736 120.88939399 179.22567217 O 4 1 2 2.331460834124 121.26798565 176.71502219 C 7 5 4 2.755801557396 127.83456211 0.81097565 C 1 2 3 2.770941274337 116.14160451 181.88792254 H 8 7 5 2.037042949333 121.74464422 180.13857733 H 10 3 2 2.053353578044 109.33298448 316.19961919 H 10 3 2 2.050015360866 108.39912622 196.87641946 H 10 3 2 2.060695300529 110.87112325 76.78773788 H 13 7 5 2.056132141826 110.18503816 57.68110380 H 13 7 5 2.057262076053 110.33688598 296.77104519 H 13 7 5 2.054784814079 108.16585057 177.18728688 H 14 1 2 2.051326582454 109.27132835 41.42235543 H 14 1 2 2.060920956460 110.78405447 280.99640552 H 14 1 2 2.048593964155 108.40871440 161.05957122 Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no 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 ... 15718 Total number of primitive shell pairs ... 58308 Primitive shell pairs kept ... 34052 la=0 lb=0: 3962 shell pairs la=1 lb=0: 4384 shell pairs la=1 lb=1: 1231 shell pairs la=2 lb=0: 2319 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: 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= 929.734145759097 Eh Diagonalization of the overlap matrix: Smallest eigenvalue ... 3.682e-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 ... 0.074 sec Total time needed ... 0.127 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 ... 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 ... 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 ... 32414 Total number of batches ... 268 Average number of points per batch ... 120 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 ... 71219 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 1.7 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_smd_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 ... 78.3550 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 SMD-CDS solvent descriptors: Soln ... 1.3328 Soln25 ... 1.3323 Sola ... 0.0000 Solb ... 0.0000 Solg ... 0.0000 Solc ... 0.0000 Solh ... 0.0000 Radii: Scheme ... Element-dependent radii Radius for N used is 3.5716 Bohr (= 1.8900 Ang.) Radius for C used is 3.4960 Bohr (= 1.8500 Ang.) Radius for O used is 2.8724 Bohr (= 1.5200 Ang.) Radius for H used is 2.2677 Bohr (= 1.2000 Ang.) Calculating surface ... done! ( 0.0s) Cavity surface points ... 1805 Cavity Volume ... 1246.6630 Cavity Surface-area ... 732.1152 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 -680.2885901899072678 0.00e+00 2.49e-04 1.62e-03 1.15e-02 0.700 1.8 2 -680.2889398221587953 -3.50e-04 2.38e-04 1.46e-03 9.03e-03 0.700 1.1 ***Turning on AO-DIIS*** 3 -680.2892136225431159 -2.74e-04 1.97e-04 1.20e-03 6.76e-03 0.700 1.3 4 -680.2894151133499463 -2.01e-04 5.01e-04 3.03e-03 4.88e-03 0.000 1.0 *** Initializing SOSCF *** ---------------------------------------S-O-S-C-F-------------------------------------- Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec) -------------------------------------------------------------------------------------- 5 -680.2899171520754180 -5.02e-04 3.24e-05 2.18e-04 2.34e-04 1.4 *** Restarting incremental Fock matrix formation *** 6 -680.2899180460950674 -8.94e-07 2.63e-05 1.59e-04 4.44e-05 1.5 7 -680.2899181819210526 -1.36e-07 7.91e-06 4.20e-05 7.35e-06 1.5 8 -680.2899181872422787 -5.32e-09 4.22e-06 3.50e-05 1.41e-05 1.4 **** Energy Check signals convergence **** ***************************************************** * SUCCESS * * SCF CONVERGED AFTER 8 CYCLES * ***************************************************** Recomputing exchange energy using gridx3 ... done ( 1.905 sec) Old exchange energy : -17.614613302 Eh New exchange energy : -17.614599666 Eh Exchange energy change after final integration : 0.000013636 Eh Total energy after final integration : -680.289904562 Eh SMD CDS free energy correction energy : 5.13047 Kcal/mol Total Energy after SMD CDS correction = -680.281728644 Eh **** ENERGY FILE WAS UPDATED (caffeine_opt_smd_wat.en.tmp) **** ---------------- TOTAL SCF ENERGY ---------------- Total Energy : -680.28172864350449 Eh -18511.40694 eV Components: Nuclear Repulsion : 929.73414575909749 Eh 25299.35230 eV Electronic Energy : -1609.98858624829973 Eh -43810.01669 eV One Electron Energy: -2770.18703186045150 Eh -75380.62141 eV Two Electron Energy: 1160.19844561215177 Eh 31570.60472 eV CPCM Dielectric : -0.03547770857561 Eh -0.96540 eV SMD CDS (Gcds) : 0.00817591842674 Eh 0.22248 eV Virial components: Potential Energy : -1357.61339263063110 Eh -36942.53854 eV Kinetic Energy : 677.33166398712672 Eh 18431.13160 eV Virial Ratio : 2.00435542115219 DFT components: N(Alpha) : 51.000011996277 electrons N(Beta) : 51.000011996277 electrons N(Total) : 102.000023992554 electrons E(X) : -70.081544233019 Eh E(C) : -4.158437823642 Eh E(XC) : -74.239982056660 Eh CPCM Solvation Model Properties: Surface-charge : -0.04938247093408 Corrected charge : -0.00000000000000 Outlying charge corr. : 0.00016499289245 Eh 0.00449 eV Free-energy (cav+disp) : 0.00817591842674 Eh 0.22248 eV --------------- SCF CONVERGENCE --------------- Last Energy change ... 5.3212e-09 Tolerance : 1.0000e-08 Last MAX-Density change ... 3.5021e-05 Tolerance : 1.0000e-07 Last RMS-Density change ... 4.2166e-06 Tolerance : 5.0000e-09 Last DIIS Error ... 2.3355e-04 Tolerance : 5.0000e-07 Last Orbital Gradient ... 1.4135e-05 Tolerance : 1.0000e-05 Last Orbital Rotation ... 1.9538e-05 Tolerance : 1.0000e-05 Total SCF time: 0 days 0 hours 0 min 14 sec Finished LeanSCF after 14.9 sec Maximum memory used throughout the entire LEANSCF-calculation: 53.7 MB ------------------------- -------------------- FINAL SINGLE POINT ENERGY -680.281728643504 ------------------------- -------------------- Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no 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) SMD gradient ... done ( 0.0 sec) ------------------ CARTESIAN GRADIENT ------------------ 1 N : 0.001231436 0.001018926 -0.000518032 2 C : 0.000465168 -0.000032677 0.000885218 3 N : 0.000571265 -0.001226983 0.000073949 4 C : 0.000031703 0.000296526 0.001187739 5 C : -0.001562293 -0.000093576 -0.000101323 6 C : -0.000076722 0.000237062 -0.000302162 7 N : 0.001314906 -0.000099349 -0.000294323 8 C : -0.000573312 -0.000754332 0.000189124 9 N : 0.000539574 0.000886999 0.000224716 10 C : -0.000318937 0.000013176 -0.000289605 11 O : -0.001501664 0.000443322 -0.000479335 12 O : -0.000039645 -0.000928911 -0.000535864 13 C : 0.000031501 -0.000068553 -0.000203314 14 C : -0.000108787 0.000037831 -0.000357585 15 H : 0.000141782 0.000087214 -0.000010291 16 H : 0.000103548 0.000151246 0.000106207 17 H : 0.000083718 0.000019973 -0.000075004 18 H : -0.000072341 -0.000005745 0.000032089 19 H : 0.000046263 0.000025100 0.000138082 20 H : -0.000061936 -0.000003359 0.000033157 21 H : 0.000018942 0.000192510 -0.000031336 22 H : -0.000103040 -0.000189231 0.000236887 23 H : -0.000186950 0.000000751 0.000120775 24 H : 0.000025817 -0.000007921 -0.000029768 Difference to translation invariance: : 0.0000000000 -0.0000000000 -0.0000000000 Difference to rotation invariance: : -0.0000137833 -0.0001781405 -0.0002316509 Norm of the Cartesian gradient ... 0.0042637135 RMS gradient ... 0.0005024835 MAX gradient ... 0.0015622926 ------- TIMINGS ------- Total SCF gradient time .... 7.774 sec Densities .... 0.004 sec ( 0.1%) One electron gradient .... 0.094 sec ( 1.2%) RI-J Coulomb gradient .... 0.449 sec ( 5.8%) COSX gradient .... 5.638 sec ( 72.5%) XC gradient .... 0.799 sec ( 10.3%) CPCM gradient .... 0.777 sec ( 10.0%) A-Matrix (El+Nuc) .... 0.005 sec ( 0.1%) Potential .... 0.772 sec ( 9.9%) SMD gradient .... 0.005 sec ( 0.1%) 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 .... -680.281728644 Eh Current gradient norm .... 0.004263713 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 .... 0.997641013 Lowest eigenvalues of augmented Hessian: -0.000052153 0.002535211 0.009639066 0.013869270 0.015508077 Length of the computed step .... 0.068809304 The final length of the internal step .... 0.068809304 Converting the step to Cartesian space: Initial RMS(Int)= 0.0063077385 Transforming coordinates: Iter 0: RMS(Cart)= 0.0119807246 RMS(Int)= 0.5759486547 done Storing new coordinates .... done The predicted energy change is .... -0.000026200 Previously predicted energy change .... -0.000060009 Actually observed energy change .... -0.000042196 Ratio of predicted to observed change .... 0.703160242 New trust radius .... 0.700000000 .--------------------. ----------------------|Geometry convergence|------------------------- Item value Tolerance Converged --------------------------------------------------------------------- Energy change -0.0000421962 0.0000050000 NO RMS gradient 0.0002874520 0.0001000000 NO MAX gradient 0.0015153664 0.0003000000 NO RMS step 0.0063077385 0.0020000000 NO MAX step 0.0206059197 0.0040000000 NO ------------------------------------------------------------------------- ........................................................ Max(Bonds) 0.0005 Max(Angles) 0.09 Max(Dihed) 1.18 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) 1.3967 0.000209 -0.0003 1.3964 2. B(N 2,C 1) 1.3760 0.000044 -0.0001 1.3759 3. B(C 3,N 0) 1.4082 -0.000048 0.0000 1.4083 4. B(C 4,C 3) 1.4200 0.000136 -0.0001 1.4199 5. B(C 5,C 4) 1.3787 -0.000271 0.0000 1.3788 6. B(C 5,N 2) 1.3722 0.000119 -0.0001 1.3720 7. B(N 6,C 4) 1.3847 -0.001089 0.0004 1.3851 8. B(C 7,N 6) 1.3436 0.000297 -0.0002 1.3434 9. B(N 8,C 7) 1.3325 -0.000263 0.0000 1.3325 10. B(N 8,C 5) 1.3531 -0.000516 0.0001 1.3532 11. B(C 9,N 2) 1.4633 -0.000184 -0.0002 1.4631 12. B(O 10,C 1) 1.2299 -0.001515 0.0005 1.2303 13. B(O 11,C 3) 1.2338 -0.000965 0.0002 1.2339 14. B(C 12,N 6) 1.4583 0.000103 -0.0003 1.4580 15. B(C 13,N 0) 1.4663 -0.000397 0.0000 1.4663 16. B(H 14,C 7) 1.0780 -0.000150 0.0001 1.0780 17. B(H 15,C 9) 1.0866 -0.000040 0.0001 1.0867 18. B(H 16,C 9) 1.0848 -0.000065 0.0000 1.0849 19. B(H 17,C 9) 1.0905 0.000009 -0.0000 1.0904 20. B(H 18,C 12) 1.0881 -0.000087 0.0001 1.0882 21. B(H 19,C 12) 1.0887 0.000009 -0.0001 1.0886 22. B(H 20,C 12) 1.0873 -0.000050 0.0000 1.0874 23. B(H 21,C 13) 1.0855 -0.000147 0.0002 1.0857 24. B(H 22,C 13) 1.0906 0.000018 -0.0000 1.0905 25. B(H 23,C 13) 1.0841 -0.000003 -0.0001 1.0840 26. A(C 3,N 0,C 13) 118.03 0.000437 0.01 118.04 27. A(C 1,N 0,C 13) 116.14 0.000265 -0.07 116.07 28. A(C 1,N 0,C 3) 125.75 -0.000701 0.07 125.82 29. A(N 0,C 1,N 2) 118.00 0.000678 -0.02 117.98 30. A(N 0,C 1,O 10) 120.89 -0.000069 0.00 120.89 31. A(N 2,C 1,O 10) 121.10 -0.000615 0.03 121.13 32. A(C 1,N 2,C 9) 118.91 0.000331 -0.09 118.81 33. A(C 1,N 2,C 5) 119.35 -0.000487 0.02 119.37 34. A(C 5,N 2,C 9) 121.69 0.000162 0.01 121.70 35. A(N 0,C 3,C 4) 112.26 0.000340 -0.04 112.23 36. A(N 0,C 3,O 11) 121.27 -0.000154 0.04 121.30 37. A(C 4,C 3,O 11) 126.47 -0.000188 0.01 126.48 38. A(C 3,C 4,N 6) 131.91 -0.000228 -0.01 131.89 39. A(C 3,C 4,C 5) 122.87 -0.000058 0.02 122.89 40. A(C 5,C 4,N 6) 105.22 0.000287 -0.01 105.21 41. A(N 2,C 5,C 4) 121.59 0.000215 -0.01 121.58 42. A(C 4,C 5,N 8) 111.47 -0.000232 0.01 111.48 43. A(N 2,C 5,N 8) 126.93 0.000016 -0.00 126.93 44. A(C 7,N 6,C 12) 126.30 0.000244 -0.00 126.29 45. A(C 4,N 6,C 12) 127.83 -0.000340 0.02 127.85 46. A(C 4,N 6,C 7) 105.87 0.000096 -0.02 105.85 47. A(N 8,C 7,H 14) 124.69 0.000301 -0.05 124.63 48. A(N 6,C 7,H 14) 121.74 0.000157 0.03 121.77 49. A(N 6,C 7,N 8) 113.57 -0.000458 0.03 113.60 50. A(C 5,N 8,C 7) 103.87 0.000306 -0.02 103.85 51. A(H 15,C 9,H 17) 109.31 0.000045 -0.03 109.29 52. A(N 2,C 9,H 17) 110.87 0.000016 0.03 110.90 53. A(H 15,C 9,H 16) 109.51 0.000083 0.00 109.52 54. A(N 2,C 9,H 16) 108.40 0.000074 -0.02 108.38 55. A(H 16,C 9,H 17) 109.39 0.000013 -0.04 109.35 56. A(N 2,C 9,H 15) 109.33 -0.000230 0.05 109.38 57. A(H 19,C 12,H 20) 109.36 -0.000091 -0.00 109.36 58. A(H 18,C 12,H 20) 109.37 -0.000112 -0.01 109.36 59. A(N 6,C 12,H 20) 108.17 0.000271 -0.01 108.16 60. A(H 18,C 12,H 19) 109.40 -0.000059 -0.02 109.38 61. A(N 6,C 12,H 19) 110.34 -0.000020 -0.00 110.33 62. A(N 6,C 12,H 18) 110.19 0.000012 0.04 110.23 63. A(H 21,C 13,H 23) 109.80 0.000120 -0.05 109.75 64. A(N 0,C 13,H 23) 108.41 0.000139 -0.02 108.38 65. A(H 21,C 13,H 22) 109.26 0.000134 -0.02 109.24 66. A(N 0,C 13,H 22) 110.78 -0.000267 0.02 110.81 67. A(H 22,C 13,H 23) 109.31 0.000075 -0.01 109.30 68. A(N 0,C 13,H 21) 109.27 -0.000199 0.07 109.34 69. D(N 2,C 1,N 0,C 13) -178.11 0.000205 -0.30 -178.41 70. D(O 10,C 1,N 0,C 3) -175.66 -0.000304 0.10 -175.56 71. D(O 10,C 1,N 0,C 13) 1.11 -0.000286 0.21 1.33 72. D(N 2,C 1,N 0,C 3) 5.11 0.000186 -0.41 4.70 73. D(C 5,N 2,C 1,O 10) 176.86 0.000357 -0.21 176.65 74. D(C 5,N 2,C 1,N 0) -3.92 -0.000130 0.31 -3.61 75. D(C 9,N 2,C 1,N 0) 178.65 -0.000290 0.04 178.69 76. D(C 9,N 2,C 1,O 10) -0.58 0.000197 -0.48 -1.05 77. D(O 11,C 3,N 0,C 13) -0.01 0.000204 -0.15 -0.16 78. D(O 11,C 3,N 0,C 1) 176.72 0.000217 -0.05 176.67 79. D(C 4,C 3,N 0,C 1) -3.65 -0.000148 0.34 -3.31 80. D(C 4,C 3,N 0,C 13) 179.63 -0.000161 0.23 179.86 81. D(N 6,C 4,C 3,N 0) -179.68 0.000186 -0.23 -179.91 82. D(C 5,C 4,C 3,O 11) -179.10 -0.000281 0.22 -178.88 83. D(C 5,C 4,C 3,N 0) 1.29 0.000107 -0.20 1.09 84. D(N 6,C 4,C 3,O 11) -0.06 -0.000202 0.19 0.12 85. D(N 8,C 5,C 4,N 6) -0.20 -0.000113 0.20 -0.01 86. D(N 8,C 5,C 4,C 3) 179.05 -0.000056 0.18 179.23 87. D(N 2,C 5,C 4,C 3) -0.56 -0.000046 0.13 -0.43 88. D(N 8,C 5,N 2,C 9) -0.31 0.000219 0.04 -0.27 89. D(N 2,C 5,C 4,N 6) -179.82 -0.000103 0.15 -179.67 90. D(N 8,C 5,N 2,C 1) -177.67 0.000051 -0.24 -177.91 91. D(C 4,C 5,N 2,C 9) 179.24 0.000207 0.10 179.34 92. D(C 4,C 5,N 2,C 1) 1.88 0.000040 -0.18 1.70 93. D(C 12,N 6,C 4,C 5) 179.97 0.000062 0.04 180.01 94. D(C 12,N 6,C 4,C 3) 0.81 -0.000005 0.06 0.87 95. D(C 7,N 6,C 4,C 5) 0.09 0.000106 -0.11 -0.02 96. D(C 7,N 6,C 4,C 3) -179.07 0.000039 -0.09 -179.16 97. D(H 14,C 7,N 6,C 4) -179.86 -0.000039 0.04 -179.82 98. D(N 8,C 7,N 6,C 12) -179.83 -0.000025 -0.17 -180.00 99. D(N 8,C 7,N 6,C 4) 0.05 -0.000069 -0.02 0.03 100. D(H 14,C 7,N 6,C 12) 0.26 0.000005 -0.12 0.14 101. D(C 5,N 8,C 7,H 14) 179.74 -0.000031 0.10 179.83 102. D(C 5,N 8,C 7,N 6) -0.17 0.000000 0.15 -0.03 103. D(C 7,N 8,C 5,C 4) 0.23 0.000071 -0.22 0.01 104. D(C 7,N 8,C 5,N 2) 179.82 0.000062 -0.17 179.65 105. D(H 17,C 9,N 2,C 1) 76.79 0.000121 -0.72 76.07 106. D(H 16,C 9,N 2,C 5) 19.51 0.000047 -1.05 18.46 107. D(H 16,C 9,N 2,C 1) -163.12 0.000193 -0.76 -163.89 108. D(H 15,C 9,N 2,C 5) 138.83 0.000058 -1.03 137.80 109. D(H 15,C 9,N 2,C 1) -43.80 0.000204 -0.74 -44.54 110. D(H 20,C 12,N 6,C 4) 177.19 -0.000067 0.86 178.04 111. D(H 19,C 12,N 6,C 7) 116.63 -0.000076 1.02 117.65 112. D(H 19,C 12,N 6,C 4) -63.23 -0.000024 0.84 -62.39 113. D(H 18,C 12,N 6,C 7) -122.46 -0.000156 1.03 -121.44 114. D(H 18,C 12,N 6,C 4) 57.68 -0.000103 0.85 58.53 115. D(H 23,C 13,N 0,C 1) 161.06 -0.000106 1.04 162.10 116. D(H 22,C 13,N 0,C 3) 98.03 -0.000109 1.14 99.17 117. D(H 22,C 13,N 0,C 1) -79.00 -0.000088 1.03 -77.98 118. D(H 21,C 13,N 0,C 3) -141.54 -0.000239 1.18 -140.36 119. D(H 21,C 13,N 0,C 1) 41.42 -0.000218 1.07 42.49 ---------------------------------------------------------------------------- Geometry step timings: Preparation and reading OPT file: 0.000 s ( 0.442 %) Internal coordinates : 0.000 s ( 0.427 %) B/P matrices and projection : 0.002 s (25.934 %) Hessian update/contruction : 0.000 s ( 7.593 %) Making the step : 0.003 s (52.798 %) Converting the step to Cartesian: 0.000 s ( 2.333 %) Storing new data : 0.000 s ( 0.595 %) Checking convergence : 0.000 s ( 0.610 %) Final printing : 0.001 s ( 9.254 %) Total time : 0.007 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 : 27.492 s Time for complete geometry iter : 28.215 s ************************************************************* * GEOMETRY OPTIMIZATION CYCLE 9 * ************************************************************* --------------------------------- CARTESIAN COORDINATES (ANGSTROEM) --------------------------------- N 1.537467 0.645402 -0.092386 C 1.681929 -0.742548 -0.144064 N 0.541320 -1.511469 -0.117538 C 0.325556 1.342000 0.078664 C -0.793728 0.469396 0.123881 C -0.678420 -0.901521 0.032840 N -2.149403 0.710956 0.273459 C -2.740564 -0.495363 0.262151 N -1.885452 -1.507205 0.118355 C 0.668965 -2.966599 -0.200188 O 2.796056 -1.259513 -0.216009 O 0.300968 2.572090 0.173027 C -2.818492 1.998616 0.414856 C 2.777364 1.425331 -0.159536 H -3.808562 -0.604998 0.359752 H 1.385363 -3.222323 -0.976264 H -0.301397 -3.381327 -0.451810 H 1.004129 -3.382363 0.750526 H -2.607012 2.629096 -0.446515 H -2.484455 2.500954 1.320997 H -3.889198 1.819177 0.476053 H 3.430727 0.997800 -0.913963 H 3.289656 1.422181 0.803185 H 2.525784 2.444930 -0.428172 ---------------------------- CARTESIAN COORDINATES (A.U.) ---------------------------- NO LB ZA FRAG MASS X Y Z 0 N 7.0000 0 14.007 2.905392 1.219633 -0.174583 1 C 6.0000 0 12.011 3.178384 -1.403212 -0.272242 2 N 7.0000 0 14.007 1.022947 -2.856263 -0.222114 3 C 6.0000 0 12.011 0.615211 2.536012 0.148654 4 C 6.0000 0 12.011 -1.499929 0.887029 0.234101 5 C 6.0000 0 12.011 -1.282028 -1.703628 0.062058 6 N 7.0000 0 14.007 -4.061783 1.343512 0.516762 7 C 6.0000 0 12.011 -5.178916 -0.936101 0.495393 8 N 7.0000 0 14.007 -3.562987 -2.848205 0.223658 9 C 6.0000 0 12.011 1.264161 -5.606059 -0.378301 10 O 8.0000 0 15.999 5.283781 -2.380134 -0.408199 11 O 8.0000 0 15.999 0.568747 4.860546 0.326973 12 C 6.0000 0 12.011 -5.326179 3.776836 0.783964 13 C 6.0000 0 12.011 5.248457 2.693486 -0.301479 14 H 1.0000 0 1.008 -7.197139 -1.143280 0.679833 15 H 1.0000 0 1.008 2.617958 -6.089307 -1.844872 16 H 1.0000 0 1.008 -0.569557 -6.389781 -0.853796 17 H 1.0000 0 1.008 1.897528 -6.391740 1.418290 18 H 1.0000 0 1.008 -4.926539 4.968271 -0.843792 19 H 1.0000 0 1.008 -4.694940 4.726118 2.496323 20 H 1.0000 0 1.008 -7.349519 3.437747 0.899609 21 H 1.0000 0 1.008 6.483135 1.885569 -1.727140 22 H 1.0000 0 1.008 6.216548 2.687532 1.517799 23 H 1.0000 0 1.008 4.773039 4.620248 -0.809127 -------------------------------- INTERNAL COORDINATES (ANGSTROEM) -------------------------------- N 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 1.396404111397 0.00000000 0.00000000 N 2 1 0 1.375838284845 117.97023337 0.00000000 C 1 2 3 1.408273989531 125.81530878 4.69546210 C 4 1 2 1.419957451445 112.22442085 356.69518537 C 3 2 1 1.372012180924 119.38500998 356.38861511 N 5 4 1 1.385127892454 131.89427793 180.09761281 C 7 5 4 1.343430401267 105.85334272 180.84689138 N 8 7 5 1.332561206422 113.60050925 0.03269454 C 3 2 1 1.463053515105 118.84420301 178.68096483 O 2 1 3 1.230328898910 120.89630060 179.74076568 O 4 1 2 1.233949383661 121.30112145 176.67108338 C 7 5 4 1.457992175404 127.85372953 0.87670386 C 1 2 3 1.466336249083 116.07186579 181.58529971 H 8 7 5 1.078037553310 121.76911350 180.16983751 H 10 3 2 1.086699218988 109.38457321 315.45663861 H 10 3 2 1.084857134369 108.37785575 196.11167978 H 10 3 2 1.090436898712 110.90261199 76.06670394 H 13 7 5 1.088204754421 110.22697526 58.52773734 H 13 7 5 1.088584679346 110.33187929 297.61411968 H 13 7 5 1.087360893745 108.15551554 178.04247896 H 14 1 2 1.085738448224 109.34276716 42.49474214 H 14 1 2 1.090542734878 110.80891810 282.02496681 H 14 1 2 1.083992573240 108.38471728 162.09719717 --------------------------- INTERNAL COORDINATES (A.U.) --------------------------- N 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 2.638821342822 0.00000000 0.00000000 N 2 1 0 2.599957562921 117.97023337 0.00000000 C 1 2 3 2.661252161738 125.81530878 4.69546210 C 4 1 2 2.683330705053 112.22442085 356.69518537 C 3 2 1 2.592727274350 119.38500998 356.38861511 N 5 4 1 2.617512377194 131.89427793 180.09761281 C 7 5 4 2.538715538379 105.85334272 180.84689138 N 8 7 5 2.518175736826 113.60050925 0.03269454 C 3 2 1 2.764770462820 118.84420301 178.68096483 O 2 1 3 2.324984673590 120.89630060 179.74076568 O 4 1 2 2.331826398240 121.30112145 176.67108338 C 7 5 4 2.755205916913 127.85372953 0.87670386 C 1 2 3 2.770973931009 116.07186579 181.58529971 H 8 7 5 2.037195737837 121.76911350 180.16983751 H 10 3 2 2.053563913834 109.38457321 315.45663861 H 10 3 2 2.050082878388 108.37785575 196.11167978 H 10 3 2 2.060627104887 110.90261199 76.06670394 H 13 7 5 2.056408963487 110.22697526 58.52773734 H 13 7 5 2.057126917546 110.33187929 297.61411968 H 13 7 5 2.054814297914 108.15551554 178.04247896 H 14 1 2 2.051748320212 109.34276716 42.49474214 H 14 1 2 2.060827106256 110.80891810 282.02496681 H 14 1 2 2.048449094629 108.38471728 162.09719717 Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no 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 ... 15713 Total number of primitive shell pairs ... 58308 Primitive shell pairs kept ... 34037 la=0 lb=0: 3960 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: 1292 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 = 24.81 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= 929.719531111645 Eh Diagonalization of the overlap matrix: Smallest eigenvalue ... 3.699e-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 ... 116078 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 ... 14816 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 ... 32414 Total number of batches ... 268 Average number of points per batch ... 120 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 ... 71211 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 1.8 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_smd_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 ... 78.3550 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 SMD-CDS solvent descriptors: Soln ... 1.3328 Soln25 ... 1.3323 Sola ... 0.0000 Solb ... 0.0000 Solg ... 0.0000 Solc ... 0.0000 Solh ... 0.0000 Radii: Scheme ... Element-dependent radii Radius for N used is 3.5716 Bohr (= 1.8900 Ang.) Radius for C used is 3.4960 Bohr (= 1.8500 Ang.) Radius for O used is 2.8724 Bohr (= 1.5200 Ang.) Radius for H used is 2.2677 Bohr (= 1.2000 Ang.) Calculating surface ... done! ( 0.0s) Cavity surface points ... 1804 Cavity Volume ... 1246.5814 Cavity Surface-area ... 731.9496 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 -680.2897547624262415 0.00e+00 1.21e-04 6.83e-04 5.74e-03 0.700 1.9 2 -680.2898081648046400 -5.34e-05 1.13e-04 6.69e-04 4.47e-03 0.700 1.1 ***Turning on AO-DIIS*** 3 -680.2898498882276499 -4.17e-05 9.21e-05 5.46e-04 3.33e-03 0.700 1.2 *** Initializing SOSCF *** ---------------------------------------S-O-S-C-F-------------------------------------- Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec) -------------------------------------------------------------------------------------- 4 -680.2898805936093822 -3.07e-05 2.32e-04 1.38e-03 2.39e-03 1.2 *** Restarting incremental Fock matrix formation *** 5 -680.2899571155668355 -7.65e-05 1.99e-05 1.21e-04 2.73e-05 1.7 6 -680.2899572236486847 -1.08e-07 5.93e-06 3.53e-05 8.37e-06 1.0 7 -680.2899572209297503 2.72e-09 3.00e-06 2.46e-05 1.79e-05 1.3 **** Energy Check signals convergence **** ***************************************************** * SUCCESS * * SCF CONVERGED AFTER 7 CYCLES * ***************************************************** Recomputing exchange energy using gridx3 ... done ( 1.918 sec) Old exchange energy : -17.614495583 Eh New exchange energy : -17.614481110 Eh Exchange energy change after final integration : 0.000014473 Eh Total energy after final integration : -680.289942749 Eh SMD CDS free energy correction energy : 5.13049 Kcal/mol Total Energy after SMD CDS correction = -680.281766801 Eh **** ENERGY FILE WAS UPDATED (caffeine_opt_smd_wat.en.tmp) **** ---------------- TOTAL SCF ENERGY ---------------- Total Energy : -680.28176680058016 Eh -18511.40798 eV Components: Nuclear Repulsion : 929.71953111164487 Eh 25298.95462 eV Electronic Energy : -1609.97397843989211 Eh -43809.61919 eV One Electron Energy: -2770.15468047004424 Eh -75379.74109 eV Two Electron Energy: 1160.18070203015213 Eh 31570.12190 eV CPCM Dielectric : -0.03550989343198 Eh -0.96627 eV SMD CDS (Gcds) : 0.00817594793189 Eh 0.22248 eV Virial components: Potential Energy : -1357.61095444586272 Eh -36942.47219 eV Kinetic Energy : 677.32918764528267 Eh 18431.06421 eV Virial Ratio : 2.00435914944927 DFT components: N(Alpha) : 51.000005974067 electrons N(Beta) : 51.000005974067 electrons N(Total) : 102.000011948134 electrons E(X) : -70.081162056603 Eh E(C) : -4.158419376156 Eh E(XC) : -74.239581432759 Eh CPCM Solvation Model Properties: Surface-charge : -0.04938899808424 Corrected charge : 0.00000000000000 Outlying charge corr. : 0.00016503527305 Eh 0.00449 eV Free-energy (cav+disp) : 0.00817594793189 Eh 0.22248 eV --------------- SCF CONVERGENCE --------------- Last Energy change ... -2.7189e-09 Tolerance : 1.0000e-08 Last MAX-Density change ... 2.4642e-05 Tolerance : 1.0000e-07 Last RMS-Density change ... 2.9952e-06 Tolerance : 5.0000e-09 Last DIIS Error ... 2.3897e-03 Tolerance : 5.0000e-07 Last Orbital Gradient ... 1.7884e-05 Tolerance : 1.0000e-05 Last Orbital Rotation ... 1.7886e-05 Tolerance : 1.0000e-05 Total SCF time: 0 days 0 hours 0 min 13 sec Finished LeanSCF after 13.3 sec Maximum memory used throughout the entire LEANSCF-calculation: 53.8 MB ------------------------- -------------------- FINAL SINGLE POINT ENERGY -680.281766800580 ------------------------- -------------------- Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no 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 ( 0.2 sec) Split-RIJ-J gradient (SHARK) ... done ( 0.6 sec) done ( 5.6 sec) XC gradient ... done ( 0.8 sec) CPCM gradient ... done ( 0.8 sec) SMD gradient ... done ( 0.0 sec) ------------------ CARTESIAN GRADIENT ------------------ 1 N : 0.000826786 0.000722096 -0.000010940 2 C : 0.000247402 0.000051832 -0.000376207 3 N : 0.000313223 -0.001000691 0.000516826 4 C : 0.000042786 0.000302202 0.000203870 5 C : -0.001249918 -0.000244374 -0.000090571 6 C : 0.000011082 0.000166597 0.000115801 7 N : 0.000937780 0.000059371 -0.000154268 8 C : -0.000353581 -0.000506683 0.000372776 9 N : 0.000390906 0.000707395 -0.000233086 10 C : -0.000189590 0.000251718 -0.000277941 11 O : -0.000869886 0.000183192 0.000032877 12 O : 0.000014202 -0.000637090 -0.000137410 13 C : 0.000106691 -0.000251852 -0.000172616 14 C : -0.000216630 -0.000057734 -0.000214192 15 H : 0.000100034 0.000008680 -0.000011232 16 H : 0.000098069 0.000126548 0.000126155 17 H : 0.000025236 0.000014538 -0.000047626 18 H : -0.000086974 -0.000099262 -0.000000829 19 H : 0.000022582 0.000058791 0.000112337 20 H : -0.000046036 0.000028866 0.000008543 21 H : 0.000017246 0.000173599 -0.000016512 22 H : -0.000064909 -0.000117096 0.000197085 23 H : -0.000119339 0.000068829 0.000097206 24 H : 0.000042840 -0.000009469 -0.000040046 Difference to translation invariance: : 0.0000000000 0.0000000000 -0.0000000000 Difference to rotation invariance: : -0.0000595178 -0.0002047657 -0.0002413267 Norm of the Cartesian gradient ... 0.0029194732 RMS gradient ... 0.0003440632 MAX gradient ... 0.0012499184 ------- TIMINGS ------- Total SCF gradient time .... 8.037 sec Densities .... 0.004 sec ( 0.1%) One electron gradient .... 0.163 sec ( 2.0%) RI-J Coulomb gradient .... 0.605 sec ( 7.5%) COSX gradient .... 5.642 sec ( 70.2%) XC gradient .... 0.790 sec ( 9.8%) CPCM gradient .... 0.822 sec ( 10.2%) A-Matrix (El+Nuc) .... 0.005 sec ( 0.1%) Potential .... 0.817 sec ( 10.2%) SMD gradient .... 0.003 sec ( 0.0%) 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 .... -680.281766801 Eh Current gradient norm .... 0.002919473 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 .... 0.982555402 Lowest eigenvalues of augmented Hessian: -0.000096423 0.001602641 0.007221741 0.013866220 0.015199109 Length of the computed step .... 0.189271881 The final length of the internal step .... 0.189271881 Converting the step to Cartesian space: Initial RMS(Int)= 0.0173505249 Transforming coordinates: Iter 0: RMS(Cart)= 0.0333493858 RMS(Int)= 0.9956445849 Iter 5: RMS(Cart)= 0.0000000072 RMS(Int)= 0.0000000053 done Storing new coordinates .... done The predicted energy change is .... -0.000049939 Previously predicted energy change .... -0.000026200 Actually observed energy change .... -0.000038157 Ratio of predicted to observed change .... 1.456378032 New trust radius .... 0.700000000 .--------------------. ----------------------|Geometry convergence|------------------------- Item value Tolerance Converged --------------------------------------------------------------------- Energy change -0.0000381571 0.0000050000 NO RMS gradient 0.0001959984 0.0001000000 NO MAX gradient 0.0008667049 0.0003000000 NO RMS step 0.0173505249 0.0020000000 NO MAX step 0.0601047017 0.0040000000 NO ------------------------------------------------------------------------- ........................................................ Max(Bonds) 0.0014 Max(Angles) 0.24 Max(Dihed) 3.44 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) 1.3964 0.000211 -0.0009 1.3955 2. B(N 2,C 1) 1.3758 0.000074 -0.0003 1.3756 3. B(C 3,N 0) 1.4083 -0.000098 0.0003 1.4086 4. B(C 4,C 3) 1.4200 0.000132 -0.0002 1.4197 5. B(C 5,C 4) 1.3788 -0.000280 0.0002 1.3790 6. B(C 5,N 2) 1.3720 0.000023 -0.0001 1.3719 7. B(N 6,C 4) 1.3851 -0.000852 0.0014 1.3865 8. B(C 7,N 6) 1.3434 0.000207 -0.0006 1.3428 9. B(N 8,C 7) 1.3326 -0.000207 0.0002 1.3327 10. B(N 8,C 5) 1.3532 -0.000445 0.0004 1.3536 11. B(C 9,N 2) 1.4631 -0.000295 -0.0001 1.4629 12. B(O 10,C 1) 1.2303 -0.000867 0.0009 1.2313 13. B(O 11,C 3) 1.2339 -0.000646 0.0004 1.2344 14. B(C 12,N 6) 1.4580 -0.000048 -0.0006 1.4574 15. B(C 13,N 0) 1.4663 -0.000365 0.0002 1.4665 16. B(H 14,C 7) 1.0780 -0.000101 0.0002 1.0782 17. B(H 15,C 9) 1.0867 -0.000054 0.0004 1.0871 18. B(H 16,C 9) 1.0849 -0.000019 0.0000 1.0849 19. B(H 17,C 9) 1.0904 0.000010 -0.0001 1.0903 20. B(H 18,C 12) 1.0882 -0.000054 0.0003 1.0885 21. B(H 19,C 12) 1.0886 0.000007 -0.0002 1.0884 22. B(H 20,C 12) 1.0874 -0.000045 0.0001 1.0874 23. B(H 21,C 13) 1.0857 -0.000130 0.0007 1.0864 24. B(H 22,C 13) 1.0905 0.000027 -0.0002 1.0904 25. B(H 23,C 13) 1.0840 -0.000006 -0.0002 1.0838 26. A(C 3,N 0,C 13) 118.04 0.000179 0.08 118.12 27. A(C 1,N 0,C 13) 116.07 0.000250 -0.20 115.87 28. A(C 1,N 0,C 3) 125.82 -0.000430 0.14 125.96 29. A(N 0,C 1,N 2) 117.97 0.000382 -0.07 117.90 30. A(N 0,C 1,O 10) 120.90 0.000039 -0.01 120.89 31. A(N 2,C 1,O 10) 121.13 -0.000421 0.07 121.21 32. A(C 1,N 2,C 9) 118.84 0.000234 -0.24 118.60 33. A(C 1,N 2,C 5) 119.39 -0.000313 0.04 119.43 34. A(C 5,N 2,C 9) 121.73 0.000084 0.02 121.75 35. A(N 0,C 3,C 4) 112.22 0.000221 -0.13 112.10 36. A(N 0,C 3,O 11) 121.30 -0.000120 0.10 121.40 37. A(C 4,C 3,O 11) 126.47 -0.000101 0.03 126.50 38. A(C 3,C 4,N 6) 131.89 -0.000212 -0.02 131.87 39. A(C 3,C 4,C 5) 122.89 -0.000054 0.06 122.95 40. A(C 5,C 4,N 6) 105.21 0.000265 -0.03 105.18 41. A(N 2,C 5,C 4) 121.58 0.000193 -0.03 121.55 42. A(C 4,C 5,N 8) 111.49 -0.000188 0.04 111.53 43. A(N 2,C 5,N 8) 126.94 -0.000005 0.01 126.94 44. A(C 7,N 6,C 12) 126.29 0.000235 -0.03 126.27 45. A(C 4,N 6,C 12) 127.85 -0.000262 0.06 127.92 46. A(C 4,N 6,C 7) 105.85 0.000027 -0.03 105.82 47. A(N 8,C 7,H 14) 124.63 0.000166 -0.16 124.47 48. A(N 6,C 7,H 14) 121.77 0.000174 0.07 121.84 49. A(N 6,C 7,N 8) 113.60 -0.000340 0.09 113.69 50. A(C 5,N 8,C 7) 103.85 0.000235 -0.06 103.79 51. A(H 15,C 9,H 17) 109.29 -0.000013 -0.06 109.23 52. A(N 2,C 9,H 17) 110.90 0.000161 0.04 110.94 53. A(H 15,C 9,H 16) 109.52 0.000091 -0.01 109.50 54. A(N 2,C 9,H 16) 108.38 0.000011 -0.04 108.34 55. A(H 16,C 9,H 17) 109.35 -0.000051 -0.08 109.27 56. A(N 2,C 9,H 15) 109.38 -0.000197 0.15 109.54 57. A(H 19,C 12,H 20) 109.36 -0.000095 0.00 109.36 58. A(H 18,C 12,H 20) 109.36 -0.000110 -0.01 109.35 59. A(N 6,C 12,H 20) 108.16 0.000236 -0.04 108.11 60. A(H 18,C 12,H 19) 109.38 -0.000090 -0.03 109.36 61. A(N 6,C 12,H 19) 110.33 0.000004 -0.01 110.32 62. A(N 6,C 12,H 18) 110.23 0.000056 0.09 110.32 63. A(H 21,C 13,H 23) 109.75 0.000048 -0.13 109.61 64. A(N 0,C 13,H 23) 108.38 0.000106 -0.07 108.32 65. A(H 21,C 13,H 22) 109.24 0.000074 -0.04 109.20 66. A(N 0,C 13,H 22) 110.81 -0.000125 0.06 110.87 67. A(H 22,C 13,H 23) 109.30 0.000016 -0.01 109.29 68. A(N 0,C 13,H 21) 109.34 -0.000119 0.19 109.53 69. D(N 2,C 1,N 0,C 13) -178.41 -0.000018 -0.31 -178.73 70. D(O 10,C 1,N 0,C 3) -175.56 -0.000065 0.01 -175.56 71. D(O 10,C 1,N 0,C 13) 1.33 -0.000065 0.22 1.54 72. D(N 2,C 1,N 0,C 3) 4.70 -0.000018 -0.52 4.17 73. D(C 5,N 2,C 1,O 10) 176.65 0.000028 -0.01 176.64 74. D(C 5,N 2,C 1,N 0) -3.61 -0.000018 0.52 -3.09 75. D(C 9,N 2,C 1,N 0) 178.68 -0.000168 0.37 179.05 76. D(C 9,N 2,C 1,O 10) -1.06 -0.000122 -0.16 -1.22 77. D(O 11,C 3,N 0,C 13) -0.16 0.000053 -0.15 -0.31 78. D(O 11,C 3,N 0,C 1) 176.67 0.000054 0.05 176.72 79. D(C 4,C 3,N 0,C 1) -3.30 0.000044 0.36 -2.95 80. D(C 4,C 3,N 0,C 13) 179.86 0.000042 0.16 180.02 81. D(N 6,C 4,C 3,N 0) -179.90 -0.000028 -0.02 -179.93 82. D(C 5,C 4,C 3,O 11) -178.88 -0.000025 0.10 -178.78 83. D(C 5,C 4,C 3,N 0) 1.09 -0.000015 -0.22 0.88 84. D(N 6,C 4,C 3,O 11) 0.12 -0.000039 0.30 0.42 85. D(N 8,C 5,C 4,N 6) 0.00 0.000047 0.00 0.00 86. D(N 8,C 5,C 4,C 3) 179.23 0.000033 0.15 179.38 87. D(N 2,C 5,C 4,C 3) -0.43 -0.000004 0.27 -0.16 88. D(N 8,C 5,N 2,C 9) -0.27 0.000130 -0.11 -0.38 89. D(N 2,C 5,C 4,N 6) -179.66 0.000010 0.12 -179.54 90. D(N 8,C 5,N 2,C 1) -177.91 -0.000029 -0.26 -178.17 91. D(C 4,C 5,N 2,C 9) 179.34 0.000172 -0.26 179.08 92. D(C 4,C 5,N 2,C 1) 1.70 0.000014 -0.41 1.28 93. D(C 12,N 6,C 4,C 5) -179.99 -0.000001 0.22 -179.77 94. D(C 12,N 6,C 4,C 3) 0.88 0.000012 0.06 0.93 95. D(C 7,N 6,C 4,C 5) -0.02 0.000030 -0.24 -0.26 96. D(C 7,N 6,C 4,C 3) -179.15 0.000043 -0.41 -179.56 97. D(H 14,C 7,N 6,C 4) -179.83 -0.000003 -0.03 -179.86 98. D(N 8,C 7,N 6,C 12) -180.00 -0.000071 -0.05 -180.04 99. D(N 8,C 7,N 6,C 4) 0.03 -0.000101 0.41 0.45 100. D(H 14,C 7,N 6,C 12) 0.14 0.000027 -0.48 -0.34 101. D(C 5,N 8,C 7,H 14) 179.83 0.000026 -0.01 179.82 102. D(C 5,N 8,C 7,N 6) -0.03 0.000127 -0.42 -0.45 103. D(C 7,N 8,C 5,C 4) 0.02 -0.000104 0.27 0.29 104. D(C 7,N 8,C 5,N 2) 179.66 -0.000064 0.14 179.80 105. D(H 17,C 9,N 2,C 1) 76.07 0.000141 -2.47 73.60 106. D(H 16,C 9,N 2,C 5) 18.46 0.000038 -2.74 15.72 107. D(H 16,C 9,N 2,C 1) -163.89 0.000183 -2.57 -166.46 108. D(H 15,C 9,N 2,C 5) 137.81 0.000040 -2.69 135.12 109. D(H 15,C 9,N 2,C 1) -44.54 0.000185 -2.52 -47.06 110. D(H 20,C 12,N 6,C 4) 178.04 -0.000036 2.12 180.17 111. D(H 19,C 12,N 6,C 7) 117.65 -0.000042 2.65 120.30 112. D(H 19,C 12,N 6,C 4) -62.39 -0.000005 2.09 -60.29 113. D(H 18,C 12,N 6,C 7) -121.44 -0.000116 2.67 -118.77 114. D(H 18,C 12,N 6,C 4) 58.53 -0.000079 2.11 60.64 115. D(H 23,C 13,N 0,C 1) 162.10 -0.000117 3.15 165.25 116. D(H 22,C 13,N 0,C 3) 99.17 -0.000125 3.34 102.51 117. D(H 22,C 13,N 0,C 1) -77.98 -0.000105 3.14 -74.83 118. D(H 21,C 13,N 0,C 3) -140.36 -0.000190 3.44 -136.92 119. D(H 21,C 13,N 0,C 1) 42.49 -0.000169 3.24 45.74 ---------------------------------------------------------------------------- Geometry step timings: Preparation and reading OPT file: 0.000 s ( 0.593 %) Internal coordinates : 0.000 s ( 0.791 %) B/P matrices and projection : 0.002 s (37.308 %) Hessian update/contruction : 0.001 s (11.419 %) Making the step : 0.001 s (31.072 %) Converting the step to Cartesian: 0.000 s ( 3.843 %) Storing new data : 0.000 s ( 0.878 %) Checking convergence : 0.000 s ( 0.878 %) Final printing : 0.001 s (13.175 %) 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 : 26.042 s Time for complete geometry iter : 26.803 s ************************************************************* * GEOMETRY OPTIMIZATION CYCLE 10 * ************************************************************* --------------------------------- CARTESIAN COORDINATES (ANGSTROEM) --------------------------------- N 1.536683 0.644611 -0.088941 C 1.681647 -0.742212 -0.144981 N 0.540837 -1.510123 -0.115607 C 0.325199 1.343567 0.078671 C -0.793631 0.470580 0.123372 C -0.679266 -0.900463 0.030692 N -2.150908 0.712478 0.270502 C -2.741796 -0.493188 0.250833 N -1.886925 -1.506316 0.113057 C 0.671733 -2.965039 -0.194728 O 2.797127 -1.258994 -0.213376 O 0.300845 2.573846 0.176259 C -2.821616 1.999076 0.407632 C 2.779322 1.420830 -0.152346 H -3.810127 -0.604604 0.344780 H 1.354095 -3.225440 -0.999878 H -0.307274 -3.385182 -0.399531 H 1.049817 -3.373826 0.742700 H -2.641078 2.615118 -0.471476 H -2.462482 2.520101 1.293168 H -3.888891 1.815210 0.505681 H 3.410751 1.031275 -0.945967 H 3.318850 1.368116 0.793702 H 2.525688 2.453278 -0.362918 ---------------------------- CARTESIAN COORDINATES (A.U.) ---------------------------- NO LB ZA FRAG MASS X Y Z 0 N 7.0000 0 14.007 2.903910 1.218139 -0.168074 1 C 6.0000 0 12.011 3.177852 -1.402578 -0.273974 2 N 7.0000 0 14.007 1.022035 -2.853719 -0.218466 3 C 6.0000 0 12.011 0.614536 2.538973 0.148667 4 C 6.0000 0 12.011 -1.499745 0.889268 0.233139 5 C 6.0000 0 12.011 -1.283627 -1.701628 0.057999 6 N 7.0000 0 14.007 -4.064627 1.346389 0.511174 7 C 6.0000 0 12.011 -5.181243 -0.931991 0.474006 8 N 7.0000 0 14.007 -3.565772 -2.846525 0.213647 9 C 6.0000 0 12.011 1.269392 -5.603112 -0.367983 10 O 8.0000 0 15.999 5.285803 -2.379153 -0.403223 11 O 8.0000 0 15.999 0.568515 4.863864 0.333081 12 C 6.0000 0 12.011 -5.332082 3.777705 0.770313 13 C 6.0000 0 12.011 5.252158 2.684980 -0.287893 14 H 1.0000 0 1.008 -7.200097 -1.142536 0.651539 15 H 1.0000 0 1.008 2.558869 -6.095198 -1.889495 16 H 1.0000 0 1.008 -0.580664 -6.397066 -0.755005 17 H 1.0000 0 1.008 1.983867 -6.375606 1.403499 18 H 1.0000 0 1.008 -4.990914 4.941857 -0.890960 19 H 1.0000 0 1.008 -4.653417 4.762300 2.443734 20 H 1.0000 0 1.008 -7.348939 3.430249 0.955598 21 H 1.0000 0 1.008 6.445386 1.948828 -1.787618 22 H 1.0000 0 1.008 6.271718 2.585364 1.499880 23 H 1.0000 0 1.008 4.772858 4.636024 -0.685816 -------------------------------- INTERNAL COORDINATES (ANGSTROEM) -------------------------------- N 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 1.395504991817 0.00000000 0.00000000 N 2 1 0 1.375498439101 117.89108647 0.00000000 C 1 2 3 1.408661122755 125.95958344 4.16941614 C 4 1 2 1.419817731503 112.10907182 357.05279518 C 3 2 1 1.371765745856 119.46173480 356.91195203 N 5 4 1 1.386493149668 131.87230072 180.07808576 C 7 5 4 1.342820573001 105.81670357 180.43585910 N 8 7 5 1.332746485407 113.69055381 0.45993255 C 3 2 1 1.462933845711 118.67593715 179.04739933 O 2 1 3 1.231274197746 120.89339384 180.27034555 O 4 1 2 1.234383849554 121.39324401 176.72669730 C 7 5 4 1.457390617517 127.91709349 0.93609876 C 1 2 3 1.466522659100 115.86436718 181.26937582 H 8 7 5 1.078225955309 121.83660069 180.16074349 H 10 3 2 1.087056510117 109.53948676 312.93336803 H 10 3 2 1.084859210590 108.33794446 193.53640632 H 10 3 2 1.090332440239 110.94006951 73.59482212 H 13 7 5 1.088546428061 110.32178758 60.63821629 H 13 7 5 1.088402066019 110.32274630 299.70416275 H 13 7 5 1.087425872290 108.11342289 180.16555496 H 14 1 2 1.086411018118 109.52832429 45.74055369 H 14 1 2 1.090356504276 110.86550590 285.16678720 H 14 1 2 1.083799167044 108.31961608 165.25233650 --------------------------- INTERNAL COORDINATES (A.U.) --------------------------- N 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 2.637122253055 0.00000000 0.00000000 N 2 1 0 2.599315347537 117.89108647 0.00000000 C 1 2 3 2.661983737510 125.95958344 4.16941614 C 4 1 2 2.683066672625 112.10907182 357.05279518 C 3 2 1 2.592261579562 119.46173480 356.91195203 N 5 4 1 2.620092339431 131.87230072 180.07808576 C 7 5 4 2.537563129967 105.81670357 180.43585910 N 8 7 5 2.518525863366 113.69055381 0.45993255 C 3 2 1 2.764544320439 118.67593715 179.04739933 O 2 1 3 2.326771029504 120.89339384 180.27034555 O 4 1 2 2.332647419793 121.39324401 176.72669730 C 7 5 4 2.754069137253 127.91709349 0.93609876 C 1 2 3 2.771326194889 115.86436718 181.26937582 H 8 7 5 2.037551766020 121.83660069 180.16074349 H 10 3 2 2.054239096216 109.53948676 312.93336803 H 10 3 2 2.050086801878 108.33794446 193.53640632 H 10 3 2 2.060429706983 110.94006951 73.59482212 H 13 7 5 2.057054633093 110.32178758 60.63821629 H 13 7 5 2.056781828370 110.32274630 299.70416275 H 13 7 5 2.054937089568 108.11342289 180.16555496 H 14 1 2 2.053019293118 109.52832429 45.74055369 H 14 1 2 2.060475181421 110.86550590 285.16678720 H 14 1 2 2.048083609884 108.31961608 165.25233650 Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no 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 ( 0.1 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 ... 15709 Total number of primitive shell pairs ... 58308 Primitive shell pairs kept ... 34031 la=0 lb=0: 3959 shell pairs la=1 lb=0: 4383 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 ( 0.1 sec) Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 929.643773148669 Eh Diagonalization of the overlap matrix: Smallest eigenvalue ... 3.750e-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 ... 116087 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 ... 32405 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 ... 71207 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 1.2 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_smd_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 ... 78.3550 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 SMD-CDS solvent descriptors: Soln ... 1.3328 Soln25 ... 1.3323 Sola ... 0.0000 Solb ... 0.0000 Solg ... 0.0000 Solc ... 0.0000 Solh ... 0.0000 Radii: Scheme ... Element-dependent radii Radius for N used is 3.5716 Bohr (= 1.8900 Ang.) Radius for C used is 3.4960 Bohr (= 1.8500 Ang.) Radius for O used is 2.8724 Bohr (= 1.5200 Ang.) Radius for H used is 2.2677 Bohr (= 1.2000 Ang.) Calculating surface ... done! ( 0.0s) Cavity surface points ... 1803 Cavity Volume ... 1246.4405 Cavity Surface-area ... 731.7243 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 -680.2885886500924926 0.00e+00 2.94e-04 2.03e-03 1.71e-02 0.700 1.6 2 -680.2889651757744787 -3.77e-04 2.77e-04 1.93e-03 1.33e-02 0.700 1.1 ***Turning on AO-DIIS*** 3 -680.2892594158505517 -2.94e-04 2.27e-04 1.61e-03 9.88e-03 0.700 1.2 4 -680.2894760486354926 -2.17e-04 5.73e-04 4.04e-03 7.10e-03 0.000 1.0 *** Initializing SOSCF *** ---------------------------------------S-O-S-C-F-------------------------------------- Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec) -------------------------------------------------------------------------------------- 5 -680.2900160463785824 -5.40e-04 3.13e-05 2.35e-04 2.09e-04 1.4 *** Restarting incremental Fock matrix formation *** 6 -680.2900167652045411 -7.19e-07 2.40e-05 1.68e-04 3.35e-05 1.5 7 -680.2900168690306373 -1.04e-07 1.05e-05 6.63e-05 1.58e-05 1.2 8 -680.2900168488043846 2.02e-08 6.56e-06 4.13e-05 2.59e-05 1.0 9 -680.2900168830577741 -3.43e-08 2.56e-06 3.17e-05 2.19e-06 1.1 *** Gradient check signals convergence *** ***************************************************** * SUCCESS * * SCF CONVERGED AFTER 9 CYCLES * ***************************************************** Recomputing exchange energy using gridx3 ... done ( 1.958 sec) Old exchange energy : -17.614146229 Eh New exchange energy : -17.614139548 Eh Exchange energy change after final integration : 0.000006680 Eh Total energy after final integration : -680.290010198 Eh SMD CDS free energy correction energy : 5.13050 Kcal/mol Total Energy after SMD CDS correction = -680.281834224 Eh **** ENERGY FILE WAS UPDATED (caffeine_opt_smd_wat.en.tmp) **** ---------------- TOTAL SCF ENERGY ---------------- Total Energy : -680.28183422386724 Eh -18511.40981 eV Components: Nuclear Repulsion : 929.64377314866886 Eh 25296.89314 eV Electronic Energy : -1609.89821376116106 Eh -43807.55753 eV One Electron Energy: -2769.99770651111385 Eh -75375.46961 eV Two Electron Energy: 1160.09949274995279 Eh 31567.91208 eV CPCM Dielectric : -0.03557626551475 Eh -0.96808 eV SMD CDS (Gcds) : 0.00817597381509 Eh 0.22248 eV Virial components: Potential Energy : -1357.60400172417849 Eh -36942.28300 eV Kinetic Energy : 677.32216750031137 Eh 18430.87319 eV Virial Ratio : 2.00436965873194 DFT components: N(Alpha) : 51.000004669658 electrons N(Beta) : 51.000004669658 electrons N(Total) : 102.000009339316 electrons E(X) : -70.079989543417 Eh E(C) : -4.158351266507 Eh E(XC) : -74.238340809924 Eh CPCM Solvation Model Properties: Surface-charge : -0.04940807142065 Corrected charge : 0.00000000000000 Outlying charge corr. : 0.00016515716479 Eh 0.00449 eV Free-energy (cav+disp) : 0.00817597381509 Eh 0.22248 eV --------------- SCF CONVERGENCE --------------- Last Energy change ... 3.4253e-08 Tolerance : 1.0000e-08 Last MAX-Density change ... 3.1677e-05 Tolerance : 1.0000e-07 Last RMS-Density change ... 2.5613e-06 Tolerance : 5.0000e-09 Last DIIS Error ... 2.0887e-04 Tolerance : 5.0000e-07 Last Orbital Gradient ... 2.1945e-06 Tolerance : 1.0000e-05 Last Orbital Rotation ... 1.0771e-05 Tolerance : 1.0000e-05 Total SCF time: 0 days 0 hours 0 min 14 sec Finished LeanSCF after 15.0 sec Maximum memory used throughout the entire LEANSCF-calculation: 53.8 MB ------------------------- -------------------- FINAL SINGLE POINT ENERGY -680.281834223867 ------------------------- -------------------- Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no 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 ( 0.7 sec) done ( 5.6 sec) XC gradient ... done ( 0.8 sec) CPCM gradient ... done ( 0.8 sec) SMD gradient ... done ( 0.0 sec) ------------------ CARTESIAN GRADIENT ------------------ 1 N : -0.000223804 -0.000185202 0.000374869 2 C : -0.000082974 0.000203407 -0.001624851 3 N : -0.000249835 -0.000191702 0.000763874 4 C : 0.000100804 0.000221096 -0.000617654 5 C : -0.000214317 -0.000482596 0.000040930 6 C : 0.000038479 0.000136407 -0.000207963 7 N : -0.000098933 0.000325862 0.000501139 8 C : 0.000074853 0.000306489 -0.000751486 9 N : 0.000062866 0.000004756 0.000562726 10 C : 0.000096317 0.000665017 -0.000178235 11 O : 0.000428507 -0.000259559 0.000571514 12 O : 0.000083466 0.000107640 0.000267656 13 C : 0.000275141 -0.000611541 0.000046771 14 C : -0.000409110 -0.000318446 0.000062516 15 H : 0.000015614 -0.000211805 0.000005843 16 H : 0.000098588 0.000022978 0.000155493 17 H : -0.000048629 -0.000025383 0.000018137 18 H : -0.000117676 -0.000329201 -0.000055224 19 H : -0.000023898 0.000092260 0.000038764 20 H : -0.000024731 0.000147194 -0.000050946 21 H : 0.000001591 0.000107219 0.000016237 22 H : 0.000052504 0.000062891 0.000099186 23 H : 0.000067134 0.000228013 0.000043431 24 H : 0.000098041 -0.000015794 -0.000082728 Difference to translation invariance: : 0.0000000000 0.0000000000 -0.0000000000 Difference to rotation invariance: : -0.0001261298 -0.0002572684 -0.0003434942 Norm of the Cartesian gradient ... 0.0028204755 RMS gradient ... 0.0003323962 MAX gradient ... 0.0016248511 ------- TIMINGS ------- Total SCF gradient time .... 7.995 sec Densities .... 0.004 sec ( 0.1%) One electron gradient .... 0.095 sec ( 1.2%) RI-J Coulomb gradient .... 0.655 sec ( 8.2%) COSX gradient .... 5.640 sec ( 70.5%) XC gradient .... 0.769 sec ( 9.6%) CPCM gradient .... 0.822 sec ( 10.3%) A-Matrix (El+Nuc) .... 0.005 sec ( 0.1%) Potential .... 0.817 sec ( 10.2%) SMD gradient .... 0.004 sec ( 0.0%) 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 .... -680.281834224 Eh Current gradient norm .... 0.002820475 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 .... 0.972766638 Lowest eigenvalues of augmented Hessian: -0.000079615 0.000917734 0.005972718 0.013862509 0.014784854 Length of the computed step .... 0.238275734 The final length of the internal step .... 0.238275734 Converting the step to Cartesian space: Initial RMS(Int)= 0.0218427007 Transforming coordinates: Iter 0: RMS(Cart)= 0.0428749860 RMS(Int)= 0.0218392113 Iter 5: RMS(Cart)= 0.0000000357 RMS(Int)= 0.0000000264 done Storing new coordinates .... done The predicted energy change is .... -0.000042068 Previously predicted energy change .... -0.000049939 Actually observed energy change .... -0.000067423 Ratio of predicted to observed change .... 1.350121986 New trust radius .... 0.700000000 .--------------------. ----------------------|Geometry convergence|------------------------- Item value Tolerance Converged --------------------------------------------------------------------- Energy change -0.0000674233 0.0000050000 NO RMS gradient 0.0001523191 0.0001000000 NO MAX gradient 0.0004808585 0.0003000000 NO RMS step 0.0218427007 0.0020000000 NO MAX step 0.0773161553 0.0040000000 NO ------------------------------------------------------------------------- ........................................................ Max(Bonds) 0.0010 Max(Angles) 0.23 Max(Dihed) 4.43 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) 1.3955 -0.000010 -0.0008 1.3948 2. B(N 2,C 1) 1.3755 0.000066 -0.0002 1.3753 3. B(C 3,N 0) 1.4087 -0.000103 0.0006 1.4092 4. B(C 4,C 3) 1.4198 0.000089 -0.0001 1.4197 5. B(C 5,C 4) 1.3789 -0.000223 0.0002 1.3791 6. B(C 5,N 2) 1.3718 -0.000094 0.0000 1.3718 7. B(N 6,C 4) 1.3865 -0.000104 0.0010 1.3875 8. B(C 7,N 6) 1.3428 -0.000041 -0.0005 1.3423 9. B(N 8,C 7) 1.3327 -0.000048 0.0001 1.3329 10. B(N 8,C 5) 1.3536 -0.000131 0.0003 1.3540 11. B(C 9,N 2) 1.4629 -0.000327 -0.0000 1.4629 12. B(O 10,C 1) 1.2313 0.000465 0.0004 1.2316 13. B(O 11,C 3) 1.2344 0.000127 0.0001 1.2344 14. B(C 12,N 6) 1.4574 -0.000339 -0.0003 1.4571 15. B(C 13,N 0) 1.4665 -0.000189 0.0000 1.4665 16. B(H 14,C 7) 1.0782 0.000007 0.0001 1.0783 17. B(H 15,C 9) 1.0871 -0.000056 0.0005 1.0875 18. B(H 16,C 9) 1.0849 0.000048 -0.0001 1.0848 19. B(H 17,C 9) 1.0903 0.000034 -0.0002 1.0902 20. B(H 18,C 12) 1.0885 0.000012 0.0003 1.0889 21. B(H 19,C 12) 1.0884 0.000022 -0.0002 1.0882 22. B(H 20,C 12) 1.0874 -0.000016 0.0001 1.0875 23. B(H 21,C 13) 1.0864 -0.000064 0.0008 1.0872 24. B(H 22,C 13) 1.0904 0.000057 -0.0003 1.0901 25. B(H 23,C 13) 1.0838 -0.000019 -0.0002 1.0836 26. A(C 3,N 0,C 13) 118.12 -0.000318 0.19 118.30 27. A(C 1,N 0,C 13) 115.86 0.000071 -0.23 115.64 28. A(C 1,N 0,C 3) 125.96 0.000245 0.07 126.03 29. A(N 0,C 1,N 2) 117.89 -0.000271 0.03 117.92 30. A(N 0,C 1,O 10) 120.89 0.000188 -0.04 120.86 31. A(N 2,C 1,O 10) 121.21 0.000081 0.02 121.24 32. A(C 1,N 2,C 9) 118.68 -0.000063 -0.22 118.46 33. A(C 1,N 2,C 5) 119.46 0.000096 -0.00 119.46 34. A(C 5,N 2,C 9) 121.83 -0.000030 0.08 121.91 35. A(N 0,C 3,C 4) 112.11 -0.000105 -0.10 112.01 36. A(N 0,C 3,O 11) 121.39 -0.000016 0.10 121.49 37. A(C 4,C 3,O 11) 126.50 0.000120 -0.00 126.49 38. A(C 3,C 4,N 6) 131.87 -0.000105 -0.05 131.82 39. A(C 3,C 4,C 5) 122.95 -0.000034 0.08 123.03 40. A(C 5,C 4,N 6) 105.18 0.000139 -0.03 105.15 41. A(N 2,C 5,C 4) 121.52 0.000079 -0.04 121.48 42. A(C 4,C 5,N 8) 111.53 -0.000041 0.02 111.55 43. A(N 2,C 5,N 8) 126.95 -0.000039 0.01 126.96 44. A(C 7,N 6,C 12) 126.26 0.000169 -0.04 126.23 45. A(C 4,N 6,C 12) 127.92 -0.000045 0.05 127.96 46. A(C 4,N 6,C 7) 105.82 -0.000124 -0.02 105.80 47. A(N 8,C 7,H 14) 124.47 -0.000229 -0.14 124.33 48. A(N 6,C 7,H 14) 121.84 0.000208 0.08 121.92 49. A(N 6,C 7,N 8) 113.69 0.000019 0.05 113.74 50. A(C 5,N 8,C 7) 103.79 0.000005 -0.03 103.76 51. A(H 15,C 9,H 17) 109.23 -0.000166 -0.05 109.18 52. A(N 2,C 9,H 17) 110.94 0.000481 -0.03 110.91 53. A(H 15,C 9,H 16) 109.50 0.000060 -0.02 109.49 54. A(N 2,C 9,H 16) 108.34 -0.000078 -0.02 108.31 55. A(H 16,C 9,H 17) 109.27 -0.000230 -0.05 109.22 56. A(N 2,C 9,H 15) 109.54 -0.000069 0.17 109.71 57. A(H 19,C 12,H 20) 109.36 -0.000116 0.00 109.36 58. A(H 18,C 12,H 20) 109.35 -0.000071 -0.02 109.33 59. A(N 6,C 12,H 20) 108.11 0.000118 -0.03 108.08 60. A(H 18,C 12,H 19) 109.36 -0.000157 -0.02 109.33 61. A(N 6,C 12,H 19) 110.32 0.000141 -0.04 110.28 62. A(N 6,C 12,H 18) 110.32 0.000085 0.11 110.43 63. A(H 21,C 13,H 23) 109.61 -0.000149 -0.11 109.51 64. A(N 0,C 13,H 23) 108.32 0.000044 -0.06 108.26 65. A(H 21,C 13,H 22) 109.20 -0.000096 -0.04 109.16 66. A(N 0,C 13,H 22) 110.87 0.000236 -0.01 110.86 67. A(H 22,C 13,H 23) 109.29 -0.000123 0.03 109.32 68. A(N 0,C 13,H 21) 109.53 0.000086 0.19 109.72 69. D(N 2,C 1,N 0,C 13) -178.73 -0.000234 -0.23 -178.96 70. D(O 10,C 1,N 0,C 3) -175.56 0.000262 -0.40 -175.96 71. D(O 10,C 1,N 0,C 13) 1.54 0.000213 -0.12 1.42 72. D(N 2,C 1,N 0,C 3) 4.17 -0.000185 -0.51 3.66 73. D(C 5,N 2,C 1,O 10) 176.64 -0.000313 0.32 176.96 74. D(C 5,N 2,C 1,N 0) -3.09 0.000135 0.43 -2.66 75. D(C 9,N 2,C 1,N 0) 179.05 0.000049 0.40 179.45 76. D(C 9,N 2,C 1,O 10) -1.22 -0.000399 0.29 -0.93 77. D(O 11,C 3,N 0,C 13) -0.31 -0.000079 0.09 -0.23 78. D(O 11,C 3,N 0,C 1) 176.73 -0.000119 0.36 177.09 79. D(C 4,C 3,N 0,C 1) -2.95 0.000152 0.39 -2.55 80. D(C 4,C 3,N 0,C 13) -179.99 0.000191 0.12 -179.87 81. D(N 6,C 4,C 3,N 0) -179.92 -0.000171 0.15 -179.77 82. D(C 5,C 4,C 3,O 11) -178.78 0.000195 -0.18 -178.96 83. D(C 5,C 4,C 3,N 0) 0.87 -0.000093 -0.22 0.66 84. D(N 6,C 4,C 3,O 11) 0.42 0.000117 0.19 0.62 85. D(N 8,C 5,C 4,N 6) -0.01 0.000025 0.06 0.05 86. D(N 8,C 5,C 4,C 3) 179.37 -0.000037 0.35 179.72 87. D(N 2,C 5,C 4,C 3) -0.16 0.000054 0.18 0.02 88. D(N 8,C 5,N 2,C 9) -0.38 0.000127 -0.45 -0.83 89. D(N 2,C 5,C 4,N 6) -179.55 0.000116 -0.11 -179.66 90. D(N 8,C 5,N 2,C 1) -178.18 0.000039 -0.48 -178.66 91. D(C 4,C 5,N 2,C 9) 179.08 0.000020 -0.24 178.83 92. D(C 4,C 5,N 2,C 1) 1.28 -0.000067 -0.28 1.00 93. D(C 12,N 6,C 4,C 5) -179.76 -0.000099 0.51 -179.25 94. D(C 12,N 6,C 4,C 3) 0.94 -0.000030 0.18 1.12 95. D(C 7,N 6,C 4,C 5) -0.26 -0.000174 0.20 -0.05 96. D(C 7,N 6,C 4,C 3) -179.56 -0.000105 -0.12 -179.69 97. D(H 14,C 7,N 6,C 4) -179.84 0.000020 -0.05 -179.89 98. D(N 8,C 7,N 6,C 12) 179.97 0.000205 -0.68 179.29 99. D(N 8,C 7,N 6,C 4) 0.46 0.000279 -0.39 0.07 100. D(H 14,C 7,N 6,C 12) -0.33 -0.000054 -0.34 -0.67 101. D(C 5,N 8,C 7,H 14) 179.85 0.000007 0.12 179.97 102. D(C 5,N 8,C 7,N 6) -0.46 -0.000259 0.43 -0.03 103. D(C 7,N 8,C 5,C 4) 0.27 0.000135 -0.31 -0.04 104. D(C 7,N 8,C 5,N 2) 179.78 0.000038 -0.13 179.64 105. D(H 17,C 9,N 2,C 1) 73.59 0.000179 -3.35 70.24 106. D(H 16,C 9,N 2,C 5) 15.72 0.000047 -3.48 12.24 107. D(H 16,C 9,N 2,C 1) -166.46 0.000138 -3.45 -169.91 108. D(H 15,C 9,N 2,C 5) 135.12 0.000033 -3.41 131.71 109. D(H 15,C 9,N 2,C 1) -47.07 0.000124 -3.38 -50.45 110. D(H 20,C 12,N 6,C 4) -179.83 -0.000007 2.48 -177.35 111. D(H 19,C 12,N 6,C 7) 120.30 0.000098 2.81 123.11 112. D(H 19,C 12,N 6,C 4) -60.30 0.000007 2.45 -57.85 113. D(H 18,C 12,N 6,C 7) -118.76 0.000049 2.83 -115.93 114. D(H 18,C 12,N 6,C 4) 60.64 -0.000042 2.46 63.10 115. D(H 23,C 13,N 0,C 1) 165.25 -0.000154 4.12 169.37 116. D(H 22,C 13,N 0,C 3) 102.51 -0.000164 4.37 106.87 117. D(H 22,C 13,N 0,C 1) -74.83 -0.000135 4.11 -70.73 118. D(H 21,C 13,N 0,C 3) -136.92 -0.000078 4.43 -132.49 119. D(H 21,C 13,N 0,C 1) 45.74 -0.000049 4.17 49.91 ---------------------------------------------------------------------------- Geometry step timings: Preparation and reading OPT file: 0.000 s ( 0.617 %) Internal coordinates : 0.000 s ( 0.766 %) B/P matrices and projection : 0.002 s (38.332 %) Hessian update/contruction : 0.001 s (12.168 %) Making the step : 0.001 s (30.015 %) Converting the step to Cartesian: 0.000 s ( 3.616 %) Storing new data : 0.000 s ( 0.830 %) Checking convergence : 0.000 s ( 0.830 %) Final printing : 0.001 s (12.806 %) 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 : 27.936 s Time for complete geometry iter : 28.670 s ************************************************************* * GEOMETRY OPTIMIZATION CYCLE 11 * ************************************************************* --------------------------------- CARTESIAN COORDINATES (ANGSTROEM) --------------------------------- N 1.536127 0.644747 -0.082049 C 1.680584 -0.741136 -0.143848 N 0.540079 -1.509010 -0.113474 C 0.324339 1.345242 0.082259 C -0.793831 0.471487 0.125518 C -0.680391 -0.899658 0.030471 N -2.152648 0.713876 0.266942 C -2.743079 -0.491481 0.246157 N -1.889169 -1.505086 0.104431 C 0.675257 -2.963663 -0.190033 O 2.796478 -1.257391 -0.216033 O 0.298772 2.575623 0.179068 C -2.825248 2.000177 0.393945 C 2.782243 1.415708 -0.141786 H -3.811616 -0.604618 0.336751 H 1.311218 -3.229195 -1.031341 H -0.311590 -3.390592 -0.333455 H 1.109223 -3.362867 0.726895 H -2.679925 2.595646 -0.506029 H -2.438331 2.545001 1.252757 H -3.887338 1.813329 0.534208 H 3.382942 1.077517 -0.982494 H 3.355698 1.298279 0.777771 H 2.528807 2.460766 -0.275331 ---------------------------- CARTESIAN COORDINATES (A.U.) ---------------------------- NO LB ZA FRAG MASS X Y Z 0 N 7.0000 0 14.007 2.902860 1.218395 -0.155051 1 C 6.0000 0 12.011 3.175843 -1.400544 -0.271833 2 N 7.0000 0 14.007 1.020601 -2.851616 -0.214436 3 C 6.0000 0 12.011 0.612913 2.542138 0.155446 4 C 6.0000 0 12.011 -1.500123 0.890981 0.237195 5 C 6.0000 0 12.011 -1.285753 -1.700108 0.057582 6 N 7.0000 0 14.007 -4.067916 1.349030 0.504448 7 C 6.0000 0 12.011 -5.183669 -0.928764 0.465169 8 N 7.0000 0 14.007 -3.570012 -2.844200 0.197346 9 C 6.0000 0 12.011 1.276052 -5.600511 -0.359110 10 O 8.0000 0 15.999 5.284578 -2.376125 -0.408243 11 O 8.0000 0 15.999 0.564597 4.867222 0.338389 12 C 6.0000 0 12.011 -5.338945 3.779786 0.744448 13 C 6.0000 0 12.011 5.257678 2.675301 -0.267937 14 H 1.0000 0 1.008 -7.202911 -1.142562 0.636367 15 H 1.0000 0 1.008 2.477843 -6.102294 -1.948952 16 H 1.0000 0 1.008 -0.588819 -6.407291 -0.630139 17 H 1.0000 0 1.008 2.096127 -6.354898 1.373633 18 H 1.0000 0 1.008 -5.064324 4.905061 -0.956256 19 H 1.0000 0 1.008 -4.607778 4.809354 2.367368 20 H 1.0000 0 1.008 -7.346005 3.426695 1.009506 21 H 1.0000 0 1.008 6.392834 2.036212 -1.856645 22 H 1.0000 0 1.008 6.341350 2.453391 1.469774 23 H 1.0000 0 1.008 4.778753 4.650173 -0.520301 -------------------------------- INTERNAL COORDINATES (ANGSTROEM) -------------------------------- N 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 1.394760641827 0.00000000 0.00000000 N 2 1 0 1.375247263445 117.89995051 0.00000000 C 1 2 3 1.409297631676 126.02298316 3.65341822 C 4 1 2 1.419726551853 112.01584911 357.44580540 C 3 2 1 1.371706137468 119.48231479 357.34045796 N 5 4 1 1.387493503228 131.82895951 180.22608344 C 7 5 4 1.342358289166 105.80183959 180.31112022 N 8 7 5 1.332908078527 113.74704974 0.05544727 C 3 2 1 1.462924563118 118.51638184 179.44117331 O 2 1 3 1.231645466330 120.85883682 180.38178008 O 4 1 2 1.234448822662 121.49115151 177.08390453 C 7 5 4 1.457082636543 127.96434826 1.11311249 C 1 2 3 1.466545392953 115.62914948 181.03316728 H 8 7 5 1.078322117327 121.92207534 180.09704115 H 10 3 2 1.087544092929 109.71214850 309.55234007 H 10 3 2 1.084761006290 108.31261264 190.08917668 H 10 3 2 1.090159463879 110.90901263 70.24254522 H 13 7 5 1.088878343632 110.43351898 63.10617815 H 13 7 5 1.088161627051 110.28296224 302.15389717 H 13 7 5 1.087484031642 108.08285077 182.65232310 H 14 1 2 1.087199410110 109.72118804 49.91358435 H 14 1 2 1.090057398308 110.85542452 289.27621379 H 14 1 2 1.083609560899 108.25748028 169.37204110 --------------------------- INTERNAL COORDINATES (A.U.) --------------------------- N 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 2.635715635425 0.00000000 0.00000000 N 2 1 0 2.598840694336 117.89995051 0.00000000 C 1 2 3 2.663186565051 126.02298316 3.65341822 C 4 1 2 2.682894368058 112.01584911 357.44580540 C 3 2 1 2.592148936034 119.48231479 357.34045796 N 5 4 1 2.621982733696 131.82895951 180.22608344 C 7 5 4 2.536689540123 105.80183959 180.31112022 N 8 7 5 2.518831230106 113.74704974 0.05544727 C 3 2 1 2.764526778880 118.51638184 179.44117331 O 2 1 3 2.327472625450 120.85883682 180.38178008 O 4 1 2 2.332770201173 121.49115151 177.08390453 C 7 5 4 2.753487137558 127.96434826 1.11311249 C 1 2 3 2.771369155646 115.62914948 181.03316728 H 8 7 5 2.037733485897 121.92207534 180.09704115 H 10 3 2 2.055160494200 109.71214850 309.55234007 H 10 3 2 2.049901222645 108.31261264 190.08917668 H 10 3 2 2.060102829034 110.90901263 70.24254522 H 13 7 5 2.057681862623 110.43351898 63.10617815 H 13 7 5 2.056327464569 110.28296224 302.15389717 H 13 7 5 2.055046994816 108.08285077 182.65232310 H 14 1 2 2.054509138068 109.72118804 49.91358435 H 14 1 2 2.059909953057 110.85542452 289.27621379 H 14 1 2 2.047725306198 108.25748028 169.37204110 Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no 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 ( 0.1 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 ... 34001 la=0 lb=0: 3957 shell pairs la=1 lb=0: 4377 shell pairs la=1 lb=1: 1231 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: 1104 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 ( 0.1 sec) Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 929.585468693596 Eh Diagonalization of the overlap matrix: Smallest eigenvalue ... 3.804e-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 ... 0.072 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 ... 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 ... 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 ... 32429 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 ... 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 1.1 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_smd_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 ... 78.3550 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 SMD-CDS solvent descriptors: Soln ... 1.3328 Soln25 ... 1.3323 Sola ... 0.0000 Solb ... 0.0000 Solg ... 0.0000 Solc ... 0.0000 Solh ... 0.0000 Radii: Scheme ... Element-dependent radii Radius for N used is 3.5716 Bohr (= 1.8900 Ang.) Radius for C used is 3.4960 Bohr (= 1.8500 Ang.) Radius for O used is 2.8724 Bohr (= 1.5200 Ang.) Radius for H used is 2.2677 Bohr (= 1.2000 Ang.) Calculating surface ... done! ( 0.0s) Cavity surface points ... 1804 Cavity Volume ... 1246.8912 Cavity Surface-area ... 731.8392 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 -680.2877522168555515 0.00e+00 3.56e-04 2.71e-03 2.22e-02 0.700 1.7 2 -680.2883638634968975 -6.12e-04 3.38e-04 2.57e-03 1.73e-02 0.700 1.1 ***Turning on AO-DIIS*** 3 -680.2888417845638287 -4.78e-04 2.79e-04 2.14e-03 1.29e-02 0.700 1.3 4 -680.2891936436290052 -3.52e-04 7.09e-04 5.38e-03 9.26e-03 0.000 1.0 *** Initializing SOSCF *** ---------------------------------------S-O-S-C-F-------------------------------------- Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec) -------------------------------------------------------------------------------------- 5 -680.2900706606480981 -8.77e-04 3.97e-05 3.03e-04 2.73e-04 1.4 *** Restarting incremental Fock matrix formation *** 6 -680.2900715171658703 -8.57e-07 3.04e-05 2.17e-04 4.01e-05 1.5 7 -680.2900716836552419 -1.66e-07 9.99e-06 5.40e-05 9.13e-06 1.2 8 -680.2900716744227338 9.23e-09 4.96e-06 3.08e-05 1.92e-05 1.0 **** Energy Check signals convergence **** ***************************************************** * SUCCESS * * SCF CONVERGED AFTER 8 CYCLES * ***************************************************** Recomputing exchange energy using gridx3 ... done ( 1.875 sec) Old exchange energy : -17.613924135 Eh New exchange energy : -17.613923386 Eh Exchange energy change after final integration : 0.000000750 Eh Total energy after final integration : -680.290070949 Eh SMD CDS free energy correction energy : 5.13445 Kcal/mol Total Energy after SMD CDS correction = -680.281888685 Eh **** ENERGY FILE WAS UPDATED (caffeine_opt_smd_wat.en.tmp) **** ---------------- TOTAL SCF ENERGY ---------------- Total Energy : -680.28188868456186 Eh -18511.41129 eV Components: Nuclear Repulsion : 929.58546869359634 Eh 25295.30659 eV Electronic Energy : -1609.83996491228027 Eh -43805.97250 eV One Electron Energy: -2769.87847665564141 Eh -75372.22520 eV Two Electron Energy: 1160.03851174336114 Eh 31566.25270 eV CPCM Dielectric : -0.03557548021421 Eh -0.96806 eV SMD CDS (Gcds) : 0.00818226454380 Eh 0.22265 eV Virial components: Potential Energy : -1357.59946331812716 Eh -36942.15950 eV Kinetic Energy : 677.31757463356519 Eh 18430.74821 eV Virial Ratio : 2.00437654973385 DFT components: N(Alpha) : 51.000029194648 electrons N(Beta) : 51.000029194648 electrons N(Total) : 102.000058389296 electrons E(X) : -70.079240565384 Eh E(C) : -4.158311310783 Eh E(XC) : -74.237551876166 Eh CPCM Solvation Model Properties: Surface-charge : -0.04943017346016 Corrected charge : -0.00000000000000 Outlying charge corr. : 0.00016530114628 Eh 0.00450 eV Free-energy (cav+disp) : 0.00818226454380 Eh 0.22265 eV --------------- SCF CONVERGENCE --------------- Last Energy change ... -9.2325e-09 Tolerance : 1.0000e-08 Last MAX-Density change ... 3.0757e-05 Tolerance : 1.0000e-07 Last RMS-Density change ... 4.9614e-06 Tolerance : 5.0000e-09 Last DIIS Error ... 2.7250e-04 Tolerance : 5.0000e-07 Last Orbital Gradient ... 1.9235e-05 Tolerance : 1.0000e-05 Last Orbital Rotation ... 2.2333e-05 Tolerance : 1.0000e-05 Total SCF time: 0 days 0 hours 0 min 14 sec Finished LeanSCF after 14.3 sec Maximum memory used throughout the entire LEANSCF-calculation: 53.8 MB ------------------------- -------------------- FINAL SINGLE POINT ENERGY -680.281888684562 ------------------------- -------------------- Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no 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 ( 0.7 sec) SMD gradient ... done ( 0.0 sec) ------------------ CARTESIAN GRADIENT ------------------ 1 N : -0.000743671 -0.000674596 0.000248381 2 C : -0.000082576 0.000287542 -0.001754225 3 N : -0.000565634 0.000237950 0.000555696 4 C : -0.000026367 0.000348633 -0.000746154 5 C : 0.000590038 -0.000571492 0.000333665 6 C : 0.000091746 0.000145791 0.000173257 7 N : -0.000838955 0.000465137 -0.000027789 8 C : 0.000424954 0.000857039 0.000286212 9 N : -0.000348647 -0.000408998 -0.000383353 10 C : 0.000315792 0.000942999 -0.000068170 11 O : 0.000899525 -0.000363693 0.000713326 12 O : 0.000067869 0.000373458 0.000460404 13 C : 0.000393560 -0.000827601 -0.000073849 14 C : -0.000501806 -0.000685766 0.000294363 15 H : -0.000019587 -0.000430141 -0.000019273 16 H : 0.000111990 -0.000046234 0.000160764 17 H : -0.000056736 -0.000058582 0.000107118 18 H : -0.000157617 -0.000568772 -0.000088995 19 H : -0.000133361 0.000182457 -0.000000762 20 H : 0.000044609 0.000197177 -0.000108854 21 H : -0.000008422 0.000065958 0.000061450 22 H : 0.000130615 0.000204741 0.000032828 23 H : 0.000285312 0.000365424 -0.000028982 24 H : 0.000127369 -0.000038432 -0.000127057 Difference to translation invariance: : 0.0000000000 0.0000000000 -0.0000000000 Difference to rotation invariance: : -0.0000544190 -0.0001800400 -0.0004905106 Norm of the Cartesian gradient ... 0.0037784659 RMS gradient ... 0.0004452965 MAX gradient ... 0.0017542247 ------- TIMINGS ------- Total SCF gradient time .... 7.673 sec Densities .... 0.004 sec ( 0.0%) One electron gradient .... 0.095 sec ( 1.2%) RI-J Coulomb gradient .... 0.430 sec ( 5.6%) COSX gradient .... 5.607 sec ( 73.1%) XC gradient .... 0.783 sec ( 10.2%) CPCM gradient .... 0.744 sec ( 9.7%) A-Matrix (El+Nuc) .... 0.005 sec ( 0.1%) Potential .... 0.739 sec ( 9.6%) SMD gradient .... 0.003 sec ( 0.0%) 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 .... -680.281888685 Eh Current gradient norm .... 0.003778466 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 .... 0.977072396 Lowest eigenvalues of augmented Hessian: -0.000066466 0.000635967 0.005407094 0.013857639 0.014458851 Length of the computed step .... 0.217903337 The final length of the internal step .... 0.217903337 Converting the step to Cartesian space: Initial RMS(Int)= 0.0199751661 Transforming coordinates: Iter 0: RMS(Cart)= 0.0388097634 RMS(Int)= 0.8143282846 Iter 5: RMS(Cart)= 0.0000000247 RMS(Int)= 0.0000000183 done Storing new coordinates .... done The predicted energy change is .... -0.000034811 Previously predicted energy change .... -0.000042068 Actually observed energy change .... -0.000054461 Ratio of predicted to observed change .... 1.294601699 New trust radius .... 0.700000000 .--------------------. ----------------------|Geometry convergence|------------------------- Item value Tolerance Converged --------------------------------------------------------------------- Energy change -0.0000544607 0.0000050000 NO RMS gradient 0.0002339636 0.0001000000 NO MAX gradient 0.0009255358 0.0003000000 NO RMS step 0.0199751661 0.0020000000 NO MAX step 0.0731892844 0.0040000000 NO ------------------------------------------------------------------------- ........................................................ Max(Bonds) 0.0007 Max(Angles) 0.19 Max(Dihed) 4.19 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) 1.3948 -0.000240 -0.0002 1.3945 2. B(N 2,C 1) 1.3752 0.000051 -0.0002 1.3750 3. B(C 3,N 0) 1.4093 0.000078 0.0004 1.4096 4. B(C 4,C 3) 1.4197 0.000023 -0.0001 1.4196 5. B(C 5,C 4) 1.3791 -0.000148 0.0003 1.3794 6. B(C 5,N 2) 1.3717 -0.000087 -0.0000 1.3717 7. B(N 6,C 4) 1.3875 0.000409 0.0004 1.3879 8. B(C 7,N 6) 1.3424 -0.000195 -0.0002 1.3421 9. B(N 8,C 7) 1.3329 0.000081 0.0001 1.3330 10. B(N 8,C 5) 1.3539 0.000140 0.0001 1.3541 11. B(C 9,N 2) 1.4629 -0.000256 0.0002 1.4632 12. B(O 10,C 1) 1.2316 0.000926 -0.0000 1.2316 13. B(O 11,C 3) 1.2344 0.000407 -0.0001 1.2344 14. B(C 12,N 6) 1.4571 -0.000492 0.0003 1.4574 15. B(C 13,N 0) 1.4665 -0.000051 0.0001 1.4666 16. B(H 14,C 7) 1.0783 0.000063 0.0000 1.0783 17. B(H 15,C 9) 1.0875 -0.000045 0.0005 1.0880 18. B(H 16,C 9) 1.0848 0.000057 -0.0001 1.0846 19. B(H 17,C 9) 1.0902 0.000071 -0.0003 1.0899 20. B(H 18,C 12) 1.0889 0.000079 0.0002 1.0890 21. B(H 19,C 12) 1.0882 0.000028 -0.0003 1.0879 22. B(H 20,C 12) 1.0875 0.000008 0.0000 1.0875 23. B(H 21,C 13) 1.0872 -0.000017 0.0007 1.0879 24. B(H 22,C 13) 1.0901 0.000083 -0.0004 1.0897 25. B(H 23,C 13) 1.0836 -0.000047 -0.0001 1.0835 26. A(C 3,N 0,C 13) 118.30 -0.000368 0.19 118.49 27. A(C 1,N 0,C 13) 115.63 -0.000201 -0.15 115.48 28. A(C 1,N 0,C 3) 126.02 0.000567 -0.00 126.02 29. A(N 0,C 1,N 2) 117.90 -0.000522 0.08 117.98 30. A(N 0,C 1,O 10) 120.86 0.000188 -0.06 120.80 31. A(N 2,C 1,O 10) 121.24 0.000331 -0.03 121.21 32. A(C 1,N 2,C 9) 118.52 -0.000250 -0.12 118.40 33. A(C 1,N 2,C 5) 119.48 0.000265 -0.01 119.47 34. A(C 5,N 2,C 9) 121.97 -0.000014 0.09 122.06 35. A(N 0,C 3,C 4) 112.02 -0.000330 -0.03 111.98 36. A(N 0,C 3,O 11) 121.49 0.000126 0.06 121.55 37. A(C 4,C 3,O 11) 126.49 0.000201 -0.03 126.46 38. A(C 3,C 4,N 6) 131.83 -0.000073 -0.03 131.80 39. A(C 3,C 4,C 5) 123.02 0.000043 0.06 123.08 40. A(C 5,C 4,N 6) 105.15 0.000030 -0.03 105.12 41. A(N 2,C 5,C 4) 121.47 -0.000015 -0.03 121.44 42. A(C 4,C 5,N 8) 111.55 0.000051 0.02 111.57 43. A(N 2,C 5,N 8) 126.97 -0.000036 0.02 126.99 44. A(C 7,N 6,C 12) 126.23 0.000121 -0.05 126.18 45. A(C 4,N 6,C 12) 127.96 0.000055 0.04 128.00 46. A(C 4,N 6,C 7) 105.80 -0.000175 0.01 105.81 47. A(N 8,C 7,H 14) 124.33 -0.000553 -0.03 124.30 48. A(N 6,C 7,H 14) 121.92 0.000325 0.01 121.93 49. A(N 6,C 7,N 8) 113.75 0.000227 0.02 113.77 50. A(C 5,N 8,C 7) 103.75 -0.000133 -0.01 103.74 51. A(H 15,C 9,H 17) 109.18 -0.000296 -0.00 109.18 52. A(N 2,C 9,H 17) 110.91 0.000808 -0.18 110.73 53. A(H 15,C 9,H 16) 109.49 0.000040 -0.02 109.47 54. A(N 2,C 9,H 16) 108.31 -0.000132 0.00 108.32 55. A(H 16,C 9,H 17) 109.22 -0.000423 0.06 109.28 56. A(N 2,C 9,H 15) 109.71 -0.000002 0.14 109.85 57. A(H 19,C 12,H 20) 109.36 -0.000091 0.02 109.38 58. A(H 18,C 12,H 20) 109.32 -0.000107 -0.00 109.32 59. A(N 6,C 12,H 20) 108.08 0.000035 -0.04 108.05 60. A(H 18,C 12,H 19) 109.33 -0.000225 0.03 109.36 61. A(N 6,C 12,H 19) 110.28 0.000130 -0.05 110.23 62. A(N 6,C 12,H 18) 110.43 0.000257 0.04 110.47 63. A(H 21,C 13,H 23) 109.51 -0.000303 0.00 109.51 64. A(N 0,C 13,H 23) 108.26 -0.000040 -0.03 108.22 65. A(H 21,C 13,H 22) 109.16 -0.000273 -0.01 109.14 66. A(N 0,C 13,H 22) 110.86 0.000643 -0.15 110.71 67. A(H 22,C 13,H 23) 109.32 -0.000236 0.07 109.39 68. A(N 0,C 13,H 21) 109.72 0.000200 0.13 109.85 69. D(N 2,C 1,N 0,C 13) -178.97 -0.000229 -0.16 -179.12 70. D(O 10,C 1,N 0,C 3) -175.96 0.000372 -0.84 -176.80 71. D(O 10,C 1,N 0,C 13) 1.41 0.000301 -0.48 0.93 72. D(N 2,C 1,N 0,C 3) 3.65 -0.000158 -0.51 3.14 73. D(C 5,N 2,C 1,O 10) 176.96 -0.000414 0.71 177.66 74. D(C 5,N 2,C 1,N 0) -2.66 0.000119 0.38 -2.28 75. D(C 9,N 2,C 1,N 0) 179.44 0.000091 0.48 179.92 76. D(C 9,N 2,C 1,O 10) -0.94 -0.000442 0.81 -0.14 77. D(O 11,C 3,N 0,C 13) -0.23 -0.000138 0.34 0.11 78. D(O 11,C 3,N 0,C 1) 177.08 -0.000206 0.70 177.78 79. D(C 4,C 3,N 0,C 1) -2.55 0.000134 0.37 -2.19 80. D(C 4,C 3,N 0,C 13) -179.87 0.000202 0.01 -179.86 81. D(N 6,C 4,C 3,N 0) -179.77 -0.000130 0.04 -179.74 82. D(C 5,C 4,C 3,O 11) -178.96 0.000260 -0.47 -179.43 83. D(C 5,C 4,C 3,N 0) 0.66 -0.000101 -0.12 0.54 84. D(N 6,C 4,C 3,O 11) 0.61 0.000231 -0.32 0.29 85. D(N 8,C 5,C 4,N 6) 0.06 0.000061 0.13 0.18 86. D(N 8,C 5,C 4,C 3) 179.72 0.000038 0.24 179.96 87. D(N 2,C 5,C 4,C 3) 0.02 0.000063 0.03 0.05 88. D(N 8,C 5,N 2,C 9) -0.83 -0.000009 -0.51 -1.34 89. D(N 2,C 5,C 4,N 6) -179.65 0.000086 -0.09 -179.73 90. D(N 8,C 5,N 2,C 1) -178.66 -0.000033 -0.41 -179.07 91. D(C 4,C 5,N 2,C 9) 178.83 -0.000037 -0.26 178.57 92. D(C 4,C 5,N 2,C 1) 1.00 -0.000061 -0.16 0.84 93. D(C 12,N 6,C 4,C 5) -179.26 0.000024 0.15 -179.11 94. D(C 12,N 6,C 4,C 3) 1.11 0.000049 0.02 1.13 95. D(C 7,N 6,C 4,C 5) -0.07 0.000031 -0.22 -0.29 96. D(C 7,N 6,C 4,C 3) -179.69 0.000056 -0.36 -180.04 97. D(H 14,C 7,N 6,C 4) -179.90 0.000003 -0.00 -179.90 98. D(N 8,C 7,N 6,C 12) 179.27 -0.000111 -0.14 179.13 99. D(N 8,C 7,N 6,C 4) 0.06 -0.000117 0.22 0.28 100. D(H 14,C 7,N 6,C 12) -0.69 0.000010 -0.37 -1.05 101. D(C 5,N 8,C 7,H 14) 179.94 0.000028 0.05 179.98 102. D(C 5,N 8,C 7,N 6) -0.02 0.000151 -0.15 -0.17 103. D(C 7,N 8,C 5,C 4) -0.02 -0.000127 0.02 -0.00 104. D(C 7,N 8,C 5,N 2) 179.66 -0.000153 0.25 179.91 105. D(H 17,C 9,N 2,C 1) 70.24 0.000210 -3.34 66.90 106. D(H 16,C 9,N 2,C 5) 12.24 0.000058 -3.28 8.96 107. D(H 16,C 9,N 2,C 1) -169.91 0.000093 -3.38 -173.29 108. D(H 15,C 9,N 2,C 5) 131.71 0.000027 -3.22 128.49 109. D(H 15,C 9,N 2,C 1) -50.45 0.000061 -3.32 -53.77 110. D(H 20,C 12,N 6,C 4) -177.35 0.000132 1.62 -175.73 111. D(H 19,C 12,N 6,C 7) 123.11 0.000112 2.03 125.14 112. D(H 19,C 12,N 6,C 4) -57.85 0.000118 1.59 -56.26 113. D(H 18,C 12,N 6,C 7) -115.94 0.000084 2.06 -113.88 114. D(H 18,C 12,N 6,C 4) 63.11 0.000090 1.62 64.73 115. D(H 23,C 13,N 0,C 1) 169.37 -0.000206 3.90 173.27 116. D(H 22,C 13,N 0,C 3) 106.87 -0.000174 4.19 111.06 117. D(H 22,C 13,N 0,C 1) -70.72 -0.000134 3.87 -66.86 118. D(H 21,C 13,N 0,C 3) -132.49 0.000029 4.17 -128.33 119. D(H 21,C 13,N 0,C 1) 49.91 0.000068 3.84 53.75 ---------------------------------------------------------------------------- Geometry step timings: Preparation and reading OPT file: 0.000 s ( 0.608 %) Internal coordinates : 0.000 s ( 0.804 %) B/P matrices and projection : 0.002 s (38.614 %) Hessian update/contruction : 0.001 s (11.538 %) Making the step : 0.001 s (29.857 %) Converting the step to Cartesian: 0.000 s ( 3.607 %) Storing new data : 0.000 s ( 0.847 %) Checking convergence : 0.000 s ( 0.847 %) Final printing : 0.001 s (13.190 %) 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 : 26.939 s Time for complete geometry iter : 27.701 s ************************************************************* * GEOMETRY OPTIMIZATION CYCLE 12 * ************************************************************* --------------------------------- CARTESIAN COORDINATES (ANGSTROEM) --------------------------------- N 1.536091 0.645456 -0.075442 C 1.679355 -0.740058 -0.142288 N 0.539505 -1.508451 -0.111042 C 0.323602 1.346393 0.084853 C -0.794143 0.472154 0.126212 C -0.681279 -0.899293 0.030847 N -2.153842 0.714743 0.263107 C -2.744857 -0.489924 0.234994 N -1.890878 -1.504161 0.097617 C 0.678286 -2.963251 -0.182532 O 2.794747 -1.255624 -0.225660 O 0.295970 2.577204 0.174092 C -2.827933 2.001079 0.385279 C 2.784963 1.412214 -0.133237 H -3.813834 -0.602918 0.320561 H 1.267686 -3.235746 -1.055528 H -0.312574 -3.396485 -0.265727 H 1.165550 -3.348714 0.712918 H -2.704763 2.583810 -0.526453 H -2.423948 2.559031 1.227319 H -3.885976 1.812500 0.551631 H 3.355090 1.123812 -1.013745 H 3.387815 1.234370 0.756881 H 2.533968 2.464562 -0.193356 ---------------------------- CARTESIAN COORDINATES (A.U.) ---------------------------- NO LB ZA FRAG MASS X Y Z 0 N 7.0000 0 14.007 2.902791 1.219735 -0.142565 1 C 6.0000 0 12.011 3.173521 -1.398506 -0.268885 2 N 7.0000 0 14.007 1.019516 -2.850559 -0.209839 3 C 6.0000 0 12.011 0.611519 2.544313 0.160348 4 C 6.0000 0 12.011 -1.500713 0.892241 0.238505 5 C 6.0000 0 12.011 -1.287431 -1.699417 0.058293 6 N 7.0000 0 14.007 -4.070171 1.350668 0.497199 7 C 6.0000 0 12.011 -5.187028 -0.925822 0.444075 8 N 7.0000 0 14.007 -3.573242 -2.842453 0.184470 9 C 6.0000 0 12.011 1.281774 -5.599733 -0.344935 10 O 8.0000 0 15.999 5.281307 -2.372786 -0.426436 11 O 8.0000 0 15.999 0.559302 4.870210 0.328986 12 C 6.0000 0 12.011 -5.344018 3.781492 0.728071 13 C 6.0000 0 12.011 5.262818 2.668699 -0.251782 14 H 1.0000 0 1.008 -7.207101 -1.139350 0.605772 15 H 1.0000 0 1.008 2.395580 -6.114675 -1.994658 16 H 1.0000 0 1.008 -0.590680 -6.418427 -0.502151 17 H 1.0000 0 1.008 2.202570 -6.328152 1.347220 18 H 1.0000 0 1.008 -5.111262 4.882693 -0.994852 19 H 1.0000 0 1.008 -4.580597 4.835867 2.319296 20 H 1.0000 0 1.008 -7.343431 3.425128 1.042431 21 H 1.0000 0 1.008 6.340201 2.123697 -1.915700 22 H 1.0000 0 1.008 6.402042 2.332621 1.430297 23 H 1.0000 0 1.008 4.788506 4.657346 -0.365390 -------------------------------- INTERNAL COORDINATES (ANGSTROEM) -------------------------------- N 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 1.394503533608 0.00000000 0.00000000 N 2 1 0 1.375013803310 117.96740479 0.00000000 C 1 2 3 1.409658288217 126.00453546 3.13916951 C 4 1 2 1.419633014019 111.98256134 357.81643672 C 3 2 1 1.371684860495 119.46924099 357.71990752 N 5 4 1 1.387936990058 131.80262119 180.26551769 C 7 5 4 1.342129652215 105.81004550 179.96626741 N 8 7 5 1.332977886499 113.76538077 0.29133290 C 3 2 1 1.463152728938 118.41776352 179.91323396 O 2 1 3 1.231608878204 120.81043639 180.05460194 O 4 1 2 1.234351597652 121.55308105 177.78602053 C 7 5 4 1.457390303885 127.99990720 1.14044873 C 1 2 3 1.466609074956 115.47190082 180.87939312 H 8 7 5 1.078332157601 121.93301259 180.10871919 H 10 3 2 1.088011365553 109.85308512 306.23441304 H 10 3 2 1.084627310587 108.31543849 186.70979900 H 10 3 2 1.089879958248 110.72714792 66.89947796 H 13 7 5 1.089036363757 110.47458396 64.72478991 H 13 7 5 1.087908518399 110.23048031 303.74160152 H 13 7 5 1.087516393406 108.04533352 184.27003479 H 14 1 2 1.087894042726 109.84991000 53.75438070 H 14 1 2 1.089664317551 110.70705840 293.14335476 H 14 1 2 1.083534610910 108.22168433 173.26901033 --------------------------- INTERNAL COORDINATES (A.U.) --------------------------- N 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 2.635229771305 0.00000000 0.00000000 N 2 1 0 2.598399518617 117.96740479 0.00000000 C 1 2 3 2.663868107142 126.00453546 3.13916951 C 4 1 2 2.682717607168 111.98256134 357.81643672 C 3 2 1 2.592108728381 119.46924099 357.71990752 N 5 4 1 2.622820802348 131.80262119 180.26551769 C 7 5 4 2.536257478902 105.81004550 179.96626741 N 8 7 5 2.518963148055 113.76538077 0.29133290 C 3 2 1 2.764957949791 118.41776352 179.91323396 O 2 1 3 2.327403483912 120.81043639 180.05460194 O 4 1 2 2.332586472531 121.55308105 177.78602053 C 7 5 4 2.754068544574 127.99990720 1.14044873 C 1 2 3 2.771489497191 115.47190082 180.87939312 H 8 7 5 2.037752459266 121.93301259 180.10871919 H 10 3 2 2.056043511489 109.85308512 306.23441304 H 10 3 2 2.049648574380 108.31543849 186.70979900 H 10 3 2 2.059574639938 110.72714792 66.89947796 H 13 7 5 2.057980477382 110.47458396 64.72478991 H 13 7 5 2.055849158534 110.23048031 303.74160152 H 13 7 5 2.055108149687 108.04533352 184.27003479 H 14 1 2 2.055821803477 109.84991000 53.75438070 H 14 1 2 2.059167138077 110.70705840 293.14335476 H 14 1 2 2.047583671244 108.22168433 173.26901033 Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no 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 ... 34000 la=0 lb=0: 3956 shell pairs la=1 lb=0: 4377 shell pairs la=1 lb=1: 1231 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 = 24.80 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= 929.549623628435 Eh Diagonalization of the overlap matrix: Smallest eigenvalue ... 3.841e-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 ... 0.066 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 ... 116062 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 ... 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 ... 32429 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 ... 71210 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 1.9 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_smd_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 ... 78.3550 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 SMD-CDS solvent descriptors: Soln ... 1.3328 Soln25 ... 1.3323 Sola ... 0.0000 Solb ... 0.0000 Solg ... 0.0000 Solc ... 0.0000 Solh ... 0.0000 Radii: Scheme ... Element-dependent radii Radius for N used is 3.5716 Bohr (= 1.8900 Ang.) Radius for C used is 3.4960 Bohr (= 1.8500 Ang.) Radius for O used is 2.8724 Bohr (= 1.5200 Ang.) Radius for H used is 2.2677 Bohr (= 1.2000 Ang.) Calculating surface ... done! ( 0.0s) Cavity surface points ... 1799 Cavity Volume ... 1247.8411 Cavity Surface-area ... 732.2209 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 -680.2881495893717556 0.00e+00 3.11e-04 2.59e-03 2.08e-02 0.700 1.6 2 -680.2886704327610232 -5.21e-04 2.98e-04 2.45e-03 1.62e-02 0.700 1.2 ***Turning on AO-DIIS*** 3 -680.2890777352155283 -4.07e-04 2.49e-04 2.04e-03 1.21e-02 0.700 1.0 4 -680.2893776930435479 -3.00e-04 6.34e-04 5.12e-03 8.67e-03 0.000 1.3 *** Initializing SOSCF *** ---------------------------------------S-O-S-C-F-------------------------------------- Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec) -------------------------------------------------------------------------------------- 5 -680.2901255288921902 -7.48e-04 3.78e-05 2.82e-04 2.57e-04 1.1 *** Restarting incremental Fock matrix formation *** 6 -680.2901263227573736 -7.94e-07 2.88e-05 2.02e-04 3.90e-05 1.6 7 -680.2901264723019494 -1.50e-07 8.18e-06 4.27e-05 8.03e-06 1.1 8 -680.2901264650689654 7.23e-09 4.22e-06 3.55e-05 1.80e-05 1.1 **** Energy Check signals convergence **** ***************************************************** * SUCCESS * * SCF CONVERGED AFTER 8 CYCLES * ***************************************************** Recomputing exchange energy using gridx3 ... done ( 1.826 sec) Old exchange energy : -17.613842249 Eh New exchange energy : -17.613840073 Eh Exchange energy change after final integration : 0.000002176 Eh Total energy after final integration : -680.290124297 Eh SMD CDS free energy correction energy : 5.14243 Kcal/mol Total Energy after SMD CDS correction = -680.281929321 Eh **** ENERGY FILE WAS UPDATED (caffeine_opt_smd_wat.en.tmp) **** ---------------- TOTAL SCF ENERGY ---------------- Total Energy : -680.28192932105367 Eh -18511.41240 eV Components: Nuclear Repulsion : 929.54962362843492 Eh 25294.33120 eV Electronic Energy : -1609.80419303488020 Eh -43804.99910 eV One Electron Energy: -2769.80824812285118 Eh -75370.31418 eV Two Electron Energy: 1160.00405508797098 Eh 31565.31509 eV CPCM Dielectric : -0.03555706654853 Eh -0.96756 eV SMD CDS (Gcds) : 0.00819497591562 Eh 0.22300 eV Virial components: Potential Energy : -1357.59787494135003 Eh -36942.11628 eV Kinetic Energy : 677.31594562029636 Eh 18430.70388 eV Virial Ratio : 2.00437902535727 DFT components: N(Alpha) : 51.000043874873 electrons N(Beta) : 51.000043874873 electrons N(Total) : 102.000087749746 electrons E(X) : -70.078961858167 Eh E(C) : -4.158296606878 Eh E(XC) : -74.237258465045 Eh CPCM Solvation Model Properties: Surface-charge : -0.04943905337334 Corrected charge : 0.00000000000000 Outlying charge corr. : 0.00016535653243 Eh 0.00450 eV Free-energy (cav+disp) : 0.00819497591562 Eh 0.22300 eV --------------- SCF CONVERGENCE --------------- Last Energy change ... -7.2330e-09 Tolerance : 1.0000e-08 Last MAX-Density change ... 3.5527e-05 Tolerance : 1.0000e-07 Last RMS-Density change ... 4.2186e-06 Tolerance : 5.0000e-09 Last DIIS Error ... 2.5697e-04 Tolerance : 5.0000e-07 Last Orbital Gradient ... 1.7959e-05 Tolerance : 1.0000e-05 Last Orbital Rotation ... 2.4513e-05 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: 53.9 MB ------------------------- -------------------- FINAL SINGLE POINT ENERGY -680.281929321054 ------------------------- -------------------- Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no 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 ( 0.7 sec) done ( 5.2 sec) XC gradient ... done ( 0.8 sec) CPCM gradient ... done ( 0.8 sec) SMD gradient ... done ( 0.0 sec) ------------------ CARTESIAN GRADIENT ------------------ 1 N : -0.000717714 -0.000633828 -0.000263007 2 C : -0.000019091 0.000203196 -0.000737631 3 N : -0.000552855 0.000369918 -0.000049440 4 C : -0.000138995 0.000394764 -0.000082721 5 C : 0.000967224 -0.000339184 -0.000099102 6 C : 0.000105763 0.000062192 0.000351341 7 N : -0.000966229 0.000252823 0.000367346 8 C : 0.000406716 0.001089832 -0.000280106 9 N : -0.000463892 -0.000613727 -0.000154605 10 C : 0.000289761 0.000781015 0.000075509 11 O : 0.000761642 -0.000249151 0.000378049 12 O : 0.000006831 0.000283632 0.000236256 13 C : 0.000373791 -0.000639182 0.000080476 14 C : -0.000337615 -0.000768972 0.000356719 15 H : -0.000017982 -0.000461514 -0.000009052 16 H : 0.000104835 -0.000036841 0.000096640 17 H : -0.000032251 -0.000062523 0.000124277 18 H : -0.000128988 -0.000513907 -0.000057307 19 H : -0.000191977 0.000137026 -0.000063180 20 H : 0.000069104 0.000195518 -0.000157934 21 H : -0.000015434 0.000016290 0.000076110 22 H : 0.000116451 0.000163447 -0.000051648 23 H : 0.000309447 0.000360425 -0.000037976 24 H : 0.000071458 0.000008750 -0.000099016 Difference to translation invariance: : 0.0000000000 -0.0000000000 -0.0000000000 Difference to rotation invariance: : -0.0000141333 -0.0000756046 -0.0004692375 Norm of the Cartesian gradient ... 0.0032471806 RMS gradient ... 0.0003826839 MAX gradient ... 0.0010898316 ------- TIMINGS ------- Total SCF gradient time .... 7.599 sec Densities .... 0.004 sec ( 0.1%) One electron gradient .... 0.094 sec ( 1.2%) RI-J Coulomb gradient .... 0.666 sec ( 8.8%) COSX gradient .... 5.201 sec ( 68.4%) XC gradient .... 0.802 sec ( 10.6%) CPCM gradient .... 0.821 sec ( 10.8%) A-Matrix (El+Nuc) .... 0.007 sec ( 0.1%) Potential .... 0.814 sec ( 10.7%) SMD gradient .... 0.004 sec ( 0.0%) 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 .... -680.281929321 Eh Current gradient norm .... 0.003247181 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 .... 0.990964147 Lowest eigenvalues of augmented Hessian: -0.000056790 0.000654451 0.004980761 0.013405222 0.013879829 Length of the computed step .... 0.135350033 The final length of the internal step .... 0.135350033 Converting the step to Cartesian space: Initial RMS(Int)= 0.0124075172 Transforming coordinates: Iter 0: RMS(Cart)= 0.0247222613 RMS(Int)= 0.9971041930 done Storing new coordinates .... done The predicted energy change is .... -0.000028915 Previously predicted energy change .... -0.000034811 Actually observed energy change .... -0.000040636 Ratio of predicted to observed change .... 1.167354766 New trust radius .... 0.700000000 .--------------------. ----------------------|Geometry convergence|------------------------- Item value Tolerance Converged --------------------------------------------------------------------- Energy change -0.0000406365 0.0000050000 NO RMS gradient 0.0002134896 0.0001000000 NO MAX gradient 0.0007684291 0.0003000000 NO RMS step 0.0124075172 0.0020000000 NO MAX step 0.0493584720 0.0040000000 NO ------------------------------------------------------------------------- ........................................................ Max(Bonds) 0.0009 Max(Angles) 0.30 Max(Dihed) 2.83 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) 1.3945 -0.000293 0.0004 1.3949 2. B(N 2,C 1) 1.3750 0.000007 -0.0002 1.3748 3. B(C 3,N 0) 1.4097 0.000200 -0.0001 1.4095 4. B(C 4,C 3) 1.4196 -0.000066 -0.0000 1.4196 5. B(C 5,C 4) 1.3794 -0.000009 0.0002 1.3796 6. B(C 5,N 2) 1.3717 -0.000094 0.0001 1.3717 7. B(N 6,C 4) 1.3879 0.000620 -0.0003 1.3876 8. B(C 7,N 6) 1.3421 -0.000263 0.0002 1.3423 9. B(N 8,C 7) 1.3330 0.000138 -0.0001 1.3329 10. B(N 8,C 5) 1.3541 0.000284 -0.0002 1.3539 11. B(C 9,N 2) 1.4632 -0.000158 0.0006 1.4637 12. B(O 10,C 1) 1.2316 0.000768 -0.0004 1.2313 13. B(O 11,C 3) 1.2344 0.000300 -0.0001 1.2343 14. B(C 12,N 6) 1.4574 -0.000378 0.0009 1.4583 15. B(C 13,N 0) 1.4666 0.000007 0.0003 1.4669 16. B(H 14,C 7) 1.0783 0.000065 -0.0001 1.0783 17. B(H 15,C 9) 1.0880 -0.000010 0.0003 1.0883 18. B(H 16,C 9) 1.0846 0.000041 -0.0001 1.0845 19. B(H 17,C 9) 1.0899 0.000078 -0.0003 1.0895 20. B(H 18,C 12) 1.0890 0.000102 -0.0001 1.0889 21. B(H 19,C 12) 1.0879 0.000002 -0.0001 1.0878 22. B(H 20,C 12) 1.0875 0.000027 -0.0000 1.0875 23. B(H 21,C 13) 1.0879 0.000059 0.0003 1.0882 24. B(H 22,C 13) 1.0897 0.000079 -0.0004 1.0893 25. B(H 23,C 13) 1.0835 0.000001 -0.0000 1.0835 26. A(C 3,N 0,C 13) 118.49 -0.000186 0.12 118.60 27. A(C 1,N 0,C 13) 115.47 -0.000327 -0.01 115.47 28. A(C 1,N 0,C 3) 126.00 0.000510 -0.06 125.95 29. A(N 0,C 1,N 2) 117.97 -0.000422 0.10 118.07 30. A(N 0,C 1,O 10) 120.81 0.000090 -0.05 120.76 31. A(N 2,C 1,O 10) 121.22 0.000331 -0.05 121.17 32. A(C 1,N 2,C 9) 118.42 -0.000265 0.00 118.42 33. A(C 1,N 2,C 5) 119.47 0.000247 -0.02 119.44 34. A(C 5,N 2,C 9) 122.08 0.000017 0.04 122.11 35. A(N 0,C 3,C 4) 111.98 -0.000372 0.06 112.04 36. A(N 0,C 3,O 11) 121.55 0.000196 -0.01 121.55 37. A(C 4,C 3,O 11) 126.46 0.000175 -0.05 126.42 38. A(C 3,C 4,N 6) 131.80 -0.000044 0.01 131.82 39. A(C 3,C 4,C 5) 123.08 0.000127 0.00 123.09 40. A(C 5,C 4,N 6) 105.11 -0.000084 -0.02 105.10 41. A(N 2,C 5,C 4) 121.43 -0.000091 -0.01 121.42 42. A(C 4,C 5,N 8) 111.57 0.000104 0.00 111.57 43. A(N 2,C 5,N 8) 127.00 -0.000013 0.02 127.01 44. A(C 7,N 6,C 12) 126.18 0.000028 -0.05 126.13 45. A(C 4,N 6,C 12) 128.00 0.000097 0.01 128.01 46. A(C 4,N 6,C 7) 105.81 -0.000127 0.03 105.84 47. A(N 8,C 7,H 14) 124.30 -0.000620 0.13 124.43 48. A(N 6,C 7,H 14) 121.93 0.000320 -0.10 121.83 49. A(N 6,C 7,N 8) 113.77 0.000300 -0.03 113.74 50. A(C 5,N 8,C 7) 103.74 -0.000193 0.02 103.75 51. A(H 15,C 9,H 17) 109.18 -0.000250 0.06 109.23 52. A(N 2,C 9,H 17) 110.73 0.000719 -0.30 110.43 53. A(H 15,C 9,H 16) 109.47 0.000034 -0.02 109.45 54. A(N 2,C 9,H 16) 108.32 -0.000096 0.03 108.34 55. A(H 16,C 9,H 17) 109.28 -0.000394 0.16 109.44 56. A(N 2,C 9,H 15) 109.85 -0.000018 0.08 109.93 57. A(H 19,C 12,H 20) 109.38 -0.000070 0.04 109.42 58. A(H 18,C 12,H 20) 109.32 -0.000077 0.03 109.35 59. A(N 6,C 12,H 20) 108.05 -0.000038 -0.04 108.01 60. A(H 18,C 12,H 19) 109.36 -0.000190 0.09 109.45 61. A(N 6,C 12,H 19) 110.23 0.000142 -0.07 110.16 62. A(N 6,C 12,H 18) 110.47 0.000232 -0.05 110.43 63. A(H 21,C 13,H 23) 109.51 -0.000251 0.12 109.63 64. A(N 0,C 13,H 23) 108.22 -0.000094 0.01 108.23 65. A(H 21,C 13,H 22) 109.14 -0.000250 0.02 109.16 66. A(N 0,C 13,H 22) 110.71 0.000700 -0.27 110.44 67. A(H 22,C 13,H 23) 109.39 -0.000228 0.09 109.48 68. A(N 0,C 13,H 21) 109.85 0.000115 0.03 109.88 69. D(N 2,C 1,N 0,C 13) -179.12 -0.000075 -0.15 -179.27 70. D(O 10,C 1,N 0,C 3) -176.81 0.000267 -1.09 -177.90 71. D(O 10,C 1,N 0,C 13) 0.93 0.000173 -0.57 0.36 72. D(N 2,C 1,N 0,C 3) 3.14 0.000019 -0.67 2.47 73. D(C 5,N 2,C 1,O 10) 177.67 -0.000223 0.76 178.43 74. D(C 5,N 2,C 1,N 0) -2.28 0.000027 0.34 -1.94 75. D(C 9,N 2,C 1,N 0) 179.91 0.000056 0.46 180.38 76. D(C 9,N 2,C 1,O 10) -0.14 -0.000193 0.89 0.75 77. D(O 11,C 3,N 0,C 13) 0.11 -0.000062 0.25 0.36 78. D(O 11,C 3,N 0,C 1) 177.79 -0.000160 0.79 178.57 79. D(C 4,C 3,N 0,C 1) -2.18 -0.000041 0.60 -1.59 80. D(C 4,C 3,N 0,C 13) -179.86 0.000058 0.06 -179.80 81. D(N 6,C 4,C 3,N 0) -179.73 -0.000067 0.04 -179.70 82. D(C 5,C 4,C 3,O 11) -179.43 0.000135 -0.44 -179.87 83. D(C 5,C 4,C 3,N 0) 0.54 0.000008 -0.24 0.30 84. D(N 6,C 4,C 3,O 11) 0.30 0.000059 -0.16 0.13 85. D(N 8,C 5,C 4,N 6) 0.18 0.000099 -0.20 -0.02 86. D(N 8,C 5,C 4,C 3) 179.97 0.000041 0.02 179.99 87. D(N 2,C 5,C 4,C 3) 0.05 0.000019 -0.03 0.02 88. D(N 8,C 5,N 2,C 9) -1.35 -0.000095 -0.20 -1.54 89. D(N 2,C 5,C 4,N 6) -179.74 0.000077 -0.25 -179.99 90. D(N 8,C 5,N 2,C 1) -179.07 -0.000059 -0.07 -179.14 91. D(C 4,C 5,N 2,C 9) 178.56 -0.000069 -0.14 178.42 92. D(C 4,C 5,N 2,C 1) 0.84 -0.000033 -0.02 0.82 93. D(C 12,N 6,C 4,C 5) -179.10 -0.000027 0.13 -178.97 94. D(C 12,N 6,C 4,C 3) 1.14 0.000038 -0.11 1.03 95. D(C 7,N 6,C 4,C 5) -0.27 -0.000096 0.22 -0.05 96. D(C 7,N 6,C 4,C 3) 179.97 -0.000031 -0.02 179.95 97. D(H 14,C 7,N 6,C 4) -179.89 0.000030 -0.09 -179.98 98. D(N 8,C 7,N 6,C 12) 179.15 0.000000 -0.06 179.09 99. D(N 8,C 7,N 6,C 4) 0.29 0.000067 -0.15 0.14 100. D(H 14,C 7,N 6,C 12) -1.04 -0.000036 0.01 -1.03 101. D(C 5,N 8,C 7,H 14) -179.99 0.000029 -0.02 -180.01 102. D(C 5,N 8,C 7,N 6) -0.18 -0.000007 0.03 -0.15 103. D(C 7,N 8,C 5,C 4) -0.01 -0.000060 0.10 0.09 104. D(C 7,N 8,C 5,N 2) 179.90 -0.000036 0.16 180.06 105. D(H 17,C 9,N 2,C 1) 66.90 0.000150 -2.24 64.66 106. D(H 16,C 9,N 2,C 5) 8.96 0.000062 -2.08 6.88 107. D(H 16,C 9,N 2,C 1) -173.29 0.000037 -2.21 -175.50 108. D(H 15,C 9,N 2,C 5) 128.49 0.000035 -2.05 126.44 109. D(H 15,C 9,N 2,C 1) -53.77 0.000010 -2.17 -55.94 110. D(H 20,C 12,N 6,C 4) -175.73 0.000149 0.08 -175.65 111. D(H 19,C 12,N 6,C 7) 125.14 0.000207 -0.04 125.10 112. D(H 19,C 12,N 6,C 4) -56.26 0.000123 0.06 -56.19 113. D(H 18,C 12,N 6,C 7) -113.88 0.000214 -0.01 -113.88 114. D(H 18,C 12,N 6,C 4) 64.72 0.000130 0.10 64.82 115. D(H 23,C 13,N 0,C 1) 173.27 -0.000171 2.38 175.65 116. D(H 22,C 13,N 0,C 3) 111.06 -0.000160 2.83 113.89 117. D(H 22,C 13,N 0,C 1) -66.86 -0.000091 2.34 -64.52 118. D(H 21,C 13,N 0,C 3) -128.33 0.000053 2.70 -125.63 119. D(H 21,C 13,N 0,C 1) 53.75 0.000122 2.21 55.97 ---------------------------------------------------------------------------- Geometry step timings: Preparation and reading OPT file: 0.000 s ( 0.623 %) Internal coordinates : 0.000 s ( 0.646 %) B/P matrices and projection : 0.002 s (38.343 %) Hessian update/contruction : 0.001 s (11.378 %) Making the step : 0.001 s (30.528 %) Converting the step to Cartesian: 0.000 s ( 3.652 %) Storing new data : 0.000 s ( 0.824 %) Checking convergence : 0.000 s ( 0.868 %) Final printing : 0.001 s (13.137 %) 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 : 26.392 s Time for complete geometry iter : 27.119 s ************************************************************* * GEOMETRY OPTIMIZATION CYCLE 13 * ************************************************************* --------------------------------- CARTESIAN COORDINATES (ANGSTROEM) --------------------------------- N 1.536811 0.646292 -0.069868 C 1.678375 -0.739382 -0.143216 N 0.539282 -1.508515 -0.110405 C 0.323428 1.346507 0.085381 C -0.794271 0.472294 0.127428 C -0.681532 -0.899463 0.032427 N -2.154098 0.714878 0.259811 C -2.745363 -0.489892 0.234439 N -1.891047 -1.504108 0.099579 C 0.679387 -2.963928 -0.178533 O 2.792459 -1.254324 -0.241410 O 0.294192 2.577729 0.166812 C -2.829563 2.001911 0.377492 C 2.786854 1.411712 -0.126603 H -3.814587 -0.600597 0.319138 H 1.236414 -3.241600 -1.071268 H -0.312358 -3.400655 -0.221350 H 1.202351 -3.337206 0.701403 H -2.704949 2.581410 -0.535962 H -2.426799 2.561210 1.219041 H -3.887648 1.812458 0.542482 H 3.337118 1.155360 -1.029717 H 3.405769 1.194341 0.742998 H 2.538375 2.466269 -0.138798 ---------------------------- CARTESIAN COORDINATES (A.U.) ---------------------------- NO LB ZA FRAG MASS X Y Z 0 N 7.0000 0 14.007 2.904151 1.221315 -0.132031 1 C 6.0000 0 12.011 3.171669 -1.397230 -0.270639 2 N 7.0000 0 14.007 1.019096 -2.850680 -0.208635 3 C 6.0000 0 12.011 0.611189 2.544530 0.161346 4 C 6.0000 0 12.011 -1.500954 0.892507 0.240803 5 C 6.0000 0 12.011 -1.287908 -1.699738 0.061278 6 N 7.0000 0 14.007 -4.070655 1.350924 0.490972 7 C 6.0000 0 12.011 -5.187985 -0.925762 0.443025 8 N 7.0000 0 14.007 -3.573560 -2.842351 0.188176 9 C 6.0000 0 12.011 1.283856 -5.601013 -0.337379 10 O 8.0000 0 15.999 5.276983 -2.370329 -0.456198 11 O 8.0000 0 15.999 0.555942 4.871201 0.315229 12 C 6.0000 0 12.011 -5.347099 3.783063 0.713356 13 C 6.0000 0 12.011 5.266392 2.667749 -0.239245 14 H 1.0000 0 1.008 -7.208526 -1.134964 0.603084 15 H 1.0000 0 1.008 2.336484 -6.125736 -2.024403 16 H 1.0000 0 1.008 -0.590272 -6.426307 -0.418290 17 H 1.0000 0 1.008 2.272115 -6.306406 1.325460 18 H 1.0000 0 1.008 -5.111614 4.878157 -1.012821 19 H 1.0000 0 1.008 -4.585985 4.839985 2.303653 20 H 1.0000 0 1.008 -7.346590 3.425049 1.025142 21 H 1.0000 0 1.008 6.306239 2.183314 -1.945884 22 H 1.0000 0 1.008 6.435971 2.256977 1.404063 23 H 1.0000 0 1.008 4.796834 4.660573 -0.262291 -------------------------------- INTERNAL COORDINATES (ANGSTROEM) -------------------------------- N 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 1.394817089394 0.00000000 0.00000000 N 2 1 0 1.374835502930 118.06183641 0.00000000 C 1 2 3 1.409504112321 125.92232913 2.46515461 C 4 1 2 1.419600356486 112.03164463 358.41581374 C 3 2 1 1.371762805901 119.43646872 358.05641140 N 5 4 1 1.387624783402 131.81518800 180.30690783 C 7 5 4 1.342277663410 105.84026974 179.93589391 N 8 7 5 1.332920745449 113.73656932 0.13355120 C 3 2 1 1.463727918320 118.41421111 180.37245240 O 2 1 3 1.231255657780 120.76456687 179.63048285 O 4 1 2 1.234257818978 121.54827672 178.57871839 C 7 5 4 1.458271215066 128.01783540 1.02276210 C 1 2 3 1.466865807032 115.45874463 180.73549571 H 8 7 5 1.078271504830 121.83429575 180.01942944 H 10 3 2 1.088281279230 109.92992914 304.06218907 H 10 3 2 1.084491978276 108.34390656 184.50287285 H 10 3 2 1.089548463207 110.42649290 64.65575290 H 13 7 5 1.088919335748 110.42521412 64.82274271 H 13 7 5 1.087768142011 110.16473888 303.80677968 H 13 7 5 1.087500834613 108.00844251 184.34894255 H 14 1 2 1.088173593143 109.88317602 55.96712341 H 14 1 2 1.089270813181 110.43828179 295.48532449 H 14 1 2 1.083504476120 108.23225292 175.65136242 --------------------------- INTERNAL COORDINATES (A.U.) --------------------------- N 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 2.635822305867 0.00000000 0.00000000 N 2 1 0 2.598062579730 118.06183641 0.00000000 C 1 2 3 2.663576756922 125.92232913 2.46515461 C 4 1 2 2.682655893376 112.03164463 358.41581374 C 3 2 1 2.592256023852 119.43646872 358.05641140 N 5 4 1 2.622230817271 131.81518800 180.30690783 C 7 5 4 2.536537179526 105.84026974 179.93589391 N 8 7 5 2.518855167121 113.73656932 0.13355120 C 3 2 1 2.766044900199 118.41421111 180.37245240 O 2 1 3 2.326735994045 120.76456687 179.63048285 O 4 1 2 2.332409256519 121.54827672 178.57871839 C 7 5 4 2.755733225456 128.01783540 1.02276210 C 1 2 3 2.771974650504 115.45874463 180.73549571 H 8 7 5 2.037637842140 121.83429575 180.01942944 H 10 3 2 2.056553574418 109.92992914 304.06218907 H 10 3 2 2.049392833377 108.34390656 184.50287285 H 10 3 2 2.058948205096 110.42649290 64.65575290 H 13 7 5 2.057759326495 110.42521412 64.82274271 H 13 7 5 2.055583885606 110.16473888 303.80677968 H 13 7 5 2.055078747830 108.00844251 184.34894255 H 14 1 2 2.056350077205 109.88317602 55.96712341 H 14 1 2 2.058423522585 110.43828179 295.48532449 H 14 1 2 2.047526724745 108.23225292 175.65136242 Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no 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 ... 34005 la=0 lb=0: 3958 shell pairs la=1 lb=0: 4376 shell pairs la=1 lb=1: 1229 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: 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= 929.527141017574 Eh Diagonalization of the overlap matrix: Smallest eigenvalue ... 3.858e-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 ... 116065 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 ... 32434 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 ... 71217 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_smd_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 ... 78.3550 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 SMD-CDS solvent descriptors: Soln ... 1.3328 Soln25 ... 1.3323 Sola ... 0.0000 Solb ... 0.0000 Solg ... 0.0000 Solc ... 0.0000 Solh ... 0.0000 Radii: Scheme ... Element-dependent radii Radius for N used is 3.5716 Bohr (= 1.8900 Ang.) Radius for C used is 3.4960 Bohr (= 1.8500 Ang.) Radius for O used is 2.8724 Bohr (= 1.5200 Ang.) Radius for H used is 2.2677 Bohr (= 1.2000 Ang.) Calculating surface ... done! ( 0.0s) Cavity surface points ... 1794 Cavity Volume ... 1248.8853 Cavity Surface-area ... 732.7772 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 -680.2893148015099314 0.00e+00 2.02e-04 1.68e-03 1.34e-02 0.700 1.9 2 -680.2895449670808148 -2.30e-04 1.94e-04 1.59e-03 1.05e-02 0.700 1.1 ***Turning on AO-DIIS*** 3 -680.2897249120723018 -1.80e-04 1.62e-04 1.32e-03 7.79e-03 0.700 1.3 4 -680.2898573602875558 -1.32e-04 4.15e-04 3.32e-03 5.60e-03 0.000 0.9 *** Initializing SOSCF *** ---------------------------------------S-O-S-C-F-------------------------------------- Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec) -------------------------------------------------------------------------------------- 5 -680.2901874170078145 -3.30e-04 2.54e-05 1.80e-04 1.70e-04 1.4 *** Restarting incremental Fock matrix formation *** 6 -680.2901878284604891 -4.11e-07 1.96e-05 1.29e-04 2.96e-05 1.5 7 -680.2901878976916805 -6.92e-08 4.75e-06 2.73e-05 5.50e-06 1.2 8 -680.2901879018157842 -4.12e-09 2.05e-06 1.31e-05 1.25e-05 1.0 **** Energy Check signals convergence **** ***************************************************** * SUCCESS * * SCF CONVERGED AFTER 8 CYCLES * ***************************************************** Recomputing exchange energy using gridx3 ... done ( 1.843 sec) Old exchange energy : -17.613876360 Eh New exchange energy : -17.613880917 Eh Exchange energy change after final integration : -0.000004558 Eh Total energy after final integration : -680.290192462 Eh SMD CDS free energy correction energy : 5.15642 Kcal/mol Total Energy after SMD CDS correction = -680.281975177 Eh **** ENERGY FILE WAS UPDATED (caffeine_opt_smd_wat.en.tmp) **** ---------------- TOTAL SCF ENERGY ---------------- Total Energy : -680.28197517739136 Eh -18511.41365 eV Components: Nuclear Repulsion : 929.52714101757408 Eh 25293.71941 eV Electronic Energy : -1609.78176299816687 Eh -43804.38874 eV One Electron Energy: -2769.76892109950268 Eh -75369.24404 eV Two Electron Energy: 1159.98715810133581 Eh 31564.85530 eV CPCM Dielectric : -0.03556592336999 Eh -0.96780 eV SMD CDS (Gcds) : 0.00821728427662 Eh 0.22360 eV Virial components: Potential Energy : -1357.59838316377227 Eh -36942.13011 eV Kinetic Energy : 677.31640798638091 Eh 18430.71646 eV Virial Ratio : 2.00437840742678 DFT components: N(Alpha) : 51.000049346598 electrons N(Beta) : 51.000049346598 electrons N(Total) : 102.000098693197 electrons E(X) : -70.079027247433 Eh E(C) : -4.158291591859 Eh E(XC) : -74.237318839292 Eh CPCM Solvation Model Properties: Surface-charge : -0.04943880575566 Corrected charge : -0.00000000000000 Outlying charge corr. : 0.00016535320472 Eh 0.00450 eV Free-energy (cav+disp) : 0.00821728427662 Eh 0.22360 eV --------------- SCF CONVERGENCE --------------- Last Energy change ... 4.1241e-09 Tolerance : 1.0000e-08 Last MAX-Density change ... 1.3096e-05 Tolerance : 1.0000e-07 Last RMS-Density change ... 2.0500e-06 Tolerance : 5.0000e-09 Last DIIS Error ... 1.6950e-04 Tolerance : 5.0000e-07 Last Orbital Gradient ... 1.2451e-05 Tolerance : 1.0000e-05 Last Orbital Rotation ... 1.4046e-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: 53.9 MB ------------------------- -------------------- FINAL SINGLE POINT ENERGY -680.281975177391 ------------------------- -------------------- Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no 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) SMD gradient ... done ( 0.0 sec) ------------------ CARTESIAN GRADIENT ------------------ 1 N : -0.000191961 -0.000201894 -0.000508714 2 C : 0.000068900 -0.000075396 0.000565330 3 N : -0.000134103 0.000260677 -0.000533317 4 C : -0.000213697 0.000228541 0.000364055 5 C : 0.000844288 0.000057315 0.000174533 6 C : 0.000030255 -0.000072881 0.000002124 7 N : -0.000515757 -0.000113295 0.000025677 8 C : 0.000174185 0.000672144 -0.000092969 9 N : -0.000301616 -0.000439555 -0.000033749 10 C : -0.000006063 0.000142326 0.000162847 11 O : 0.000128751 -0.000005324 -0.000147140 12 O : 0.000043626 -0.000012758 -0.000003853 13 C : 0.000070847 -0.000017869 0.000068729 14 C : -0.000008360 -0.000275426 0.000158733 15 H : -0.000004130 -0.000228138 0.000001326 16 H : 0.000058647 -0.000014717 0.000022336 17 H : 0.000000007 -0.000062456 0.000004318 18 H : -0.000051313 -0.000097846 0.000002119 19 H : -0.000191458 0.000024982 -0.000083270 20 H : 0.000108396 0.000036544 -0.000152826 21 H : -0.000007858 -0.000040581 0.000063200 22 H : 0.000019775 -0.000044633 -0.000030281 23 H : 0.000075132 0.000193385 -0.000025858 24 H : 0.000003508 0.000086854 -0.000003350 Difference to translation invariance: : 0.0000000000 -0.0000000000 -0.0000000000 Difference to rotation invariance: : -0.0000866479 -0.0001663513 -0.0004255473 Norm of the Cartesian gradient ... 0.0018674133 RMS gradient ... 0.0002200768 MAX gradient ... 0.0008442877 ------- TIMINGS ------- Total SCF gradient time .... 7.879 sec Densities .... 0.004 sec ( 0.1%) One electron gradient .... 0.094 sec ( 1.2%) RI-J Coulomb gradient .... 0.427 sec ( 5.4%) COSX gradient .... 5.803 sec ( 73.7%) XC gradient .... 0.784 sec ( 10.0%) CPCM gradient .... 0.755 sec ( 9.6%) A-Matrix (El+Nuc) .... 0.005 sec ( 0.1%) Potential .... 0.751 sec ( 9.5%) SMD gradient .... 0.004 sec ( 0.0%) 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 .... -680.281975177 Eh Current gradient norm .... 0.001867413 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 .... 0.989815086 Lowest eigenvalues of augmented Hessian: -0.000041579 0.000566805 0.004527274 0.009099926 0.013890369 Length of the computed step .... 0.143823869 The final length of the internal step .... 0.143823869 Converting the step to Cartesian space: Initial RMS(Int)= 0.0131843125 Transforming coordinates: Iter 0: RMS(Cart)= 0.0260713156 RMS(Int)= 1.1514581309 done Storing new coordinates .... done The predicted energy change is .... -0.000021220 Previously predicted energy change .... -0.000028915 Actually observed energy change .... -0.000045856 Ratio of predicted to observed change .... 1.585882064 New trust radius .... 0.466666667 .--------------------. ----------------------|Geometry convergence|------------------------- Item value Tolerance Converged --------------------------------------------------------------------- Energy change -0.0000458563 0.0000050000 NO RMS gradient 0.0001042632 0.0001000000 NO MAX gradient 0.0004805657 0.0003000000 NO RMS step 0.0131843125 0.0020000000 NO MAX step 0.0540764472 0.0040000000 NO ------------------------------------------------------------------------- ........................................................ Max(Bonds) 0.0007 Max(Angles) 0.28 Max(Dihed) 3.10 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) 1.3948 -0.000045 0.0002 1.3950 2. B(N 2,C 1) 1.3748 -0.000010 -0.0003 1.3745 3. B(C 3,N 0) 1.4095 0.000125 -0.0002 1.4093 4. B(C 4,C 3) 1.4196 -0.000108 0.0001 1.4197 5. B(C 5,C 4) 1.3797 0.000147 0.0001 1.3797 6. B(C 5,N 2) 1.3718 -0.000072 0.0001 1.3718 7. B(N 6,C 4) 1.3876 0.000481 -0.0007 1.3869 8. B(C 7,N 6) 1.3423 -0.000185 0.0003 1.3426 9. B(N 8,C 7) 1.3329 0.000115 -0.0001 1.3328 10. B(N 8,C 5) 1.3539 0.000241 -0.0003 1.3536 11. B(C 9,N 2) 1.4637 0.000022 0.0005 1.4642 12. B(O 10,C 1) 1.2313 0.000130 -0.0002 1.2310 13. B(O 11,C 3) 1.2343 -0.000014 0.0000 1.2343 14. B(C 12,N 6) 1.4583 -0.000003 0.0007 1.4590 15. B(C 13,N 0) 1.4669 0.000053 0.0002 1.4671 16. B(H 14,C 7) 1.0783 0.000027 -0.0001 1.0782 17. B(H 15,C 9) 1.0883 0.000018 0.0002 1.0885 18. B(H 16,C 9) 1.0845 0.000022 -0.0002 1.0843 19. B(H 17,C 9) 1.0895 0.000011 -0.0003 1.0893 20. B(H 18,C 12) 1.0889 0.000057 -0.0002 1.0888 21. B(H 19,C 12) 1.0878 -0.000060 -0.0000 1.0878 22. B(H 20,C 12) 1.0875 0.000027 -0.0001 1.0874 23. B(H 21,C 13) 1.0882 0.000046 0.0002 1.0884 24. B(H 22,C 13) 1.0893 -0.000019 -0.0003 1.0890 25. B(H 23,C 13) 1.0835 0.000087 -0.0002 1.0833 26. A(C 3,N 0,C 13) 118.60 -0.000063 0.13 118.73 27. A(C 1,N 0,C 13) 115.46 -0.000076 -0.02 115.44 28. A(C 1,N 0,C 3) 125.92 0.000137 -0.06 125.86 29. A(N 0,C 1,N 2) 118.06 -0.000092 0.09 118.16 30. A(N 0,C 1,O 10) 120.76 -0.000013 -0.04 120.72 31. A(N 2,C 1,O 10) 121.17 0.000104 -0.05 121.12 32. A(C 1,N 2,C 9) 118.41 -0.000053 0.04 118.46 33. A(C 1,N 2,C 5) 119.44 0.000083 0.01 119.44 34. A(C 5,N 2,C 9) 122.11 -0.000033 0.10 122.21 35. A(N 0,C 3,C 4) 112.03 -0.000163 0.07 112.10 36. A(N 0,C 3,O 11) 121.55 0.000034 0.00 121.55 37. A(C 4,C 3,O 11) 126.42 0.000129 -0.07 126.35 38. A(C 3,C 4,N 6) 131.82 0.000037 0.01 131.82 39. A(C 3,C 4,C 5) 123.09 0.000127 -0.01 123.07 40. A(C 5,C 4,N 6) 105.10 -0.000164 0.01 105.11 41. A(N 2,C 5,C 4) 121.42 -0.000096 -0.01 121.41 42. A(C 4,C 5,N 8) 111.57 0.000101 -0.02 111.55 43. A(N 2,C 5,N 8) 127.01 -0.000005 0.02 127.03 44. A(C 7,N 6,C 12) 126.13 -0.000119 -0.02 126.12 45. A(C 4,N 6,C 12) 128.02 0.000114 -0.01 128.01 46. A(C 4,N 6,C 7) 105.84 0.000005 0.02 105.86 47. A(N 8,C 7,H 14) 124.43 -0.000328 0.17 124.60 48. A(N 6,C 7,H 14) 121.83 0.000140 -0.12 121.71 49. A(N 6,C 7,N 8) 113.74 0.000188 -0.05 113.69 50. A(C 5,N 8,C 7) 103.76 -0.000130 0.03 103.79 51. A(H 15,C 9,H 17) 109.23 -0.000037 0.05 109.29 52. A(N 2,C 9,H 17) 110.43 0.000116 -0.26 110.16 53. A(H 15,C 9,H 16) 109.45 -0.000014 -0.01 109.43 54. A(N 2,C 9,H 16) 108.34 0.000053 0.00 108.35 55. A(H 16,C 9,H 17) 109.44 -0.000119 0.15 109.59 56. A(N 2,C 9,H 15) 109.93 -0.000000 0.07 110.00 57. A(H 19,C 12,H 20) 109.42 0.000026 0.03 109.45 58. A(H 18,C 12,H 20) 109.35 -0.000027 0.03 109.38 59. A(N 6,C 12,H 20) 108.01 -0.000084 -0.02 107.99 60. A(H 18,C 12,H 19) 109.45 -0.000036 0.08 109.53 61. A(N 6,C 12,H 19) 110.16 -0.000031 -0.05 110.12 62. A(N 6,C 12,H 18) 110.43 0.000151 -0.07 110.35 63. A(H 21,C 13,H 23) 109.63 -0.000024 0.11 109.74 64. A(N 0,C 13,H 23) 108.23 -0.000024 0.00 108.24 65. A(H 21,C 13,H 22) 109.16 -0.000056 0.01 109.17 66. A(N 0,C 13,H 22) 110.44 0.000300 -0.28 110.15 67. A(H 22,C 13,H 23) 109.48 -0.000110 0.10 109.59 68. A(N 0,C 13,H 21) 109.88 -0.000085 0.06 109.94 69. D(N 2,C 1,N 0,C 13) -179.26 0.000097 -0.33 -179.60 70. D(O 10,C 1,N 0,C 3) -177.90 0.000000 -1.20 -179.10 71. D(O 10,C 1,N 0,C 13) 0.37 -0.000063 -0.41 -0.05 72. D(N 2,C 1,N 0,C 3) 2.47 0.000160 -1.12 1.35 73. D(C 5,N 2,C 1,O 10) 178.43 0.000061 0.76 179.19 74. D(C 5,N 2,C 1,N 0) -1.94 -0.000099 0.68 -1.27 75. D(C 9,N 2,C 1,N 0) -179.63 -0.000005 0.21 -179.42 76. D(C 9,N 2,C 1,O 10) 0.74 0.000156 0.29 1.04 77. D(O 11,C 3,N 0,C 13) 0.36 0.000008 0.20 0.56 78. D(O 11,C 3,N 0,C 1) 178.58 -0.000057 1.00 179.58 79. D(C 4,C 3,N 0,C 1) -1.58 -0.000121 0.86 -0.72 80. D(C 4,C 3,N 0,C 13) -179.81 -0.000056 0.07 -179.74 81. D(N 6,C 4,C 3,N 0) -179.69 0.000062 -0.14 -179.83 82. D(C 5,C 4,C 3,O 11) -179.86 -0.000038 -0.39 -180.25 83. D(C 5,C 4,C 3,N 0) 0.31 0.000030 -0.25 0.06 84. D(N 6,C 4,C 3,O 11) 0.13 -0.000007 -0.28 -0.15 85. D(N 8,C 5,C 4,N 6) -0.02 -0.000035 0.03 0.01 86. D(N 8,C 5,C 4,C 3) 179.98 -0.000011 0.11 180.09 87. D(N 2,C 5,C 4,C 3) 0.02 0.000013 -0.09 -0.08 88. D(N 8,C 5,N 2,C 9) -1.54 -0.000048 0.09 -1.45 89. D(N 2,C 5,C 4,N 6) -179.98 -0.000011 -0.17 -180.16 90. D(N 8,C 5,N 2,C 1) -179.14 0.000051 -0.37 -179.51 91. D(C 4,C 5,N 2,C 9) 178.42 -0.000076 0.34 178.76 92. D(C 4,C 5,N 2,C 1) 0.82 0.000022 -0.12 0.70 93. D(C 12,N 6,C 4,C 5) -178.98 0.000070 -0.12 -179.10 94. D(C 12,N 6,C 4,C 3) 1.02 0.000042 -0.22 0.81 95. D(C 7,N 6,C 4,C 5) -0.07 0.000044 -0.03 -0.10 96. D(C 7,N 6,C 4,C 3) 179.94 0.000017 -0.13 179.81 97. D(H 14,C 7,N 6,C 4) -179.98 -0.000011 -0.01 -179.99 98. D(N 8,C 7,N 6,C 12) 179.07 -0.000063 0.10 179.17 99. D(N 8,C 7,N 6,C 4) 0.13 -0.000041 0.01 0.14 100. D(H 14,C 7,N 6,C 12) -1.04 -0.000032 0.08 -0.96 101. D(C 5,N 8,C 7,H 14) 179.98 -0.000012 0.04 180.01 102. D(C 5,N 8,C 7,N 6) -0.14 0.000020 0.02 -0.12 103. D(C 7,N 8,C 5,C 4) 0.09 0.000011 -0.03 0.06 104. D(C 7,N 8,C 5,N 2) -179.94 -0.000015 0.19 -179.76 105. D(H 17,C 9,N 2,C 1) 64.66 0.000032 -2.06 62.60 106. D(H 16,C 9,N 2,C 5) 6.88 0.000084 -2.49 4.39 107. D(H 16,C 9,N 2,C 1) -175.50 -0.000011 -2.03 -177.52 108. D(H 15,C 9,N 2,C 5) 126.44 0.000098 -2.47 123.98 109. D(H 15,C 9,N 2,C 1) -55.94 0.000004 -2.00 -57.94 110. D(H 20,C 12,N 6,C 4) -175.65 0.000170 -0.47 -176.12 111. D(H 19,C 12,N 6,C 7) 125.10 0.000160 -0.58 124.52 112. D(H 19,C 12,N 6,C 4) -56.19 0.000132 -0.47 -56.66 113. D(H 18,C 12,N 6,C 7) -113.88 0.000194 -0.56 -114.44 114. D(H 18,C 12,N 6,C 4) 64.82 0.000166 -0.45 64.37 115. D(H 23,C 13,N 0,C 1) 175.65 -0.000076 2.42 178.07 116. D(H 22,C 13,N 0,C 3) 113.89 -0.000102 3.10 116.99 117. D(H 22,C 13,N 0,C 1) -64.51 -0.000048 2.38 -62.14 118. D(H 21,C 13,N 0,C 3) -125.63 -0.000036 2.97 -122.66 119. D(H 21,C 13,N 0,C 1) 55.97 0.000018 2.25 58.22 ---------------------------------------------------------------------------- Geometry step timings: Preparation and reading OPT file: 0.000 s ( 0.592 %) Internal coordinates : 0.000 s ( 0.614 %) B/P matrices and projection : 0.002 s (37.371 %) Hessian update/contruction : 0.001 s (11.674 %) Making the step : 0.001 s (31.578 %) Converting the step to Cartesian: 0.000 s ( 3.533 %) Storing new data : 0.000 s ( 0.856 %) Checking convergence : 0.000 s ( 0.834 %) Final printing : 0.001 s (12.947 %) 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 : 27.308 s Time for complete geometry iter : 28.054 s ************************************************************* * GEOMETRY OPTIMIZATION CYCLE 14 * ************************************************************* --------------------------------- CARTESIAN COORDINATES (ANGSTROEM) --------------------------------- N 1.537101 0.647066 -0.063537 C 1.677216 -0.738552 -0.143516 N 0.539448 -1.508853 -0.104081 C 0.322514 1.346565 0.082838 C -0.795100 0.472244 0.127531 C -0.681681 -0.899911 0.037644 N -2.154505 0.714863 0.256283 C -2.746153 -0.490147 0.233468 N -1.891054 -1.504186 0.103706 C 0.680975 -2.964507 -0.174362 O 2.790153 -1.252727 -0.254736 O 0.291016 2.578435 0.153101 C -2.830456 2.002736 0.370472 C 2.788224 1.411132 -0.120409 H -3.815705 -0.598010 0.316671 H 1.201709 -3.244210 -1.088397 H -0.310221 -3.404145 -0.174868 H 1.241909 -3.329171 0.685215 H -2.696248 2.582983 -0.540960 H -2.434771 2.559155 1.217272 H -3.890095 1.813366 0.524902 H 3.317436 1.188571 -1.045072 H 3.423522 1.154285 0.725969 H 2.543367 2.465718 -0.083837 ---------------------------- CARTESIAN COORDINATES (A.U.) ---------------------------- NO LB ZA FRAG MASS X Y Z 0 N 7.0000 0 14.007 2.904700 1.222777 -0.120067 1 C 6.0000 0 12.011 3.169478 -1.395661 -0.271205 2 N 7.0000 0 14.007 1.019409 -2.851318 -0.196684 3 C 6.0000 0 12.011 0.609463 2.544639 0.156541 4 C 6.0000 0 12.011 -1.502521 0.892411 0.240998 5 C 6.0000 0 12.011 -1.288191 -1.700585 0.071137 6 N 7.0000 0 14.007 -4.071424 1.350895 0.484305 7 C 6.0000 0 12.011 -5.189476 -0.926243 0.441191 8 N 7.0000 0 14.007 -3.573575 -2.842500 0.195977 9 C 6.0000 0 12.011 1.286856 -5.602106 -0.329496 10 O 8.0000 0 15.999 5.272625 -2.367310 -0.481382 11 O 8.0000 0 15.999 0.549941 4.872535 0.289320 12 C 6.0000 0 12.011 -5.348788 3.784623 0.700091 13 C 6.0000 0 12.011 5.268980 2.666653 -0.227540 14 H 1.0000 0 1.008 -7.210637 -1.130076 0.598421 15 H 1.0000 0 1.008 2.270900 -6.130669 -2.056772 16 H 1.0000 0 1.008 -0.586233 -6.432902 -0.330452 17 H 1.0000 0 1.008 2.346867 -6.291221 1.294869 18 H 1.0000 0 1.008 -5.095169 4.881131 -1.022266 19 H 1.0000 0 1.008 -4.601051 4.836101 2.300311 20 H 1.0000 0 1.008 -7.351214 3.426765 0.991920 21 H 1.0000 0 1.008 6.269045 2.246074 -1.974900 22 H 1.0000 0 1.008 6.469519 2.181283 1.371883 23 H 1.0000 0 1.008 4.806267 4.659532 -0.158429 -------------------------------- INTERNAL COORDINATES (ANGSTROEM) -------------------------------- N 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 1.394978378575 0.00000000 0.00000000 N 2 1 0 1.374566829055 118.15453143 0.00000000 C 1 2 3 1.409236067346 125.84259540 1.35226401 C 4 1 2 1.419681304198 112.09057215 359.28079893 C 3 2 1 1.371879200596 119.40577265 358.73167320 N 5 4 1 1.386875170282 131.82213220 180.16783181 C 7 5 4 1.342615355242 105.86386817 179.81445958 N 8 7 5 1.332781936164 113.69019185 0.14256301 C 3 2 1 1.464205634231 118.40745991 180.59170327 O 2 1 3 1.231005824337 120.72196972 179.55104880 O 4 1 2 1.234273984019 121.55439482 179.57828120 C 7 5 4 1.458961214015 128.01184298 0.80893751 C 1 2 3 1.467085668212 115.43149891 180.40060195 H 8 7 5 1.078192639589 121.70954843 180.00764251 H 10 3 2 1.088511466378 109.99908412 302.06307254 H 10 3 2 1.084321262863 108.34559553 182.47722029 H 10 3 2 1.089265594462 110.16482247 62.59798728 H 13 7 5 1.088763829419 110.35367821 64.37218604 H 13 7 5 1.087767803044 110.11676580 303.33931990 H 13 7 5 1.087447810962 107.99032261 183.88116202 H 14 1 2 1.088393497646 109.94344942 58.21727553 H 14 1 2 1.089004014020 110.15350841 297.86554707 H 14 1 2 1.083256279419 108.23704121 178.06930596 --------------------------- INTERNAL COORDINATES (A.U.) --------------------------- N 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 2.636127098248 0.00000000 0.00000000 N 2 1 0 2.597554859686 118.15453143 0.00000000 C 1 2 3 2.663070225328 125.84259540 1.35226401 C 4 1 2 2.682808862382 112.09057215 359.28079893 C 3 2 1 2.592475977950 119.40577265 358.73167320 N 5 4 1 2.620814253768 131.82213220 180.16783181 C 7 5 4 2.537175324605 105.86386817 179.81445958 N 8 7 5 2.518592855587 113.69019185 0.14256301 C 3 2 1 2.766947652441 118.40745991 180.59170327 O 2 1 3 2.326263877260 120.72196972 179.55104880 O 4 1 2 2.332439804020 121.55439482 179.57828120 C 7 5 4 2.757037134502 128.01184298 0.80893751 C 1 2 3 2.772390127921 115.43149891 180.40060195 H 8 7 5 2.037488808433 121.70954843 180.00764251 H 10 3 2 2.056988565087 109.99908412 302.06307254 H 10 3 2 2.049070227999 108.34559553 182.47722029 H 10 3 2 2.058413660637 110.16482247 62.59798728 H 13 7 5 2.057465462122 110.35367821 64.37218604 H 13 7 5 2.055583245051 110.11676580 303.33931990 H 13 7 5 2.054978547651 107.99032261 183.88116202 H 14 1 2 2.056765636491 109.94344942 58.21727553 H 14 1 2 2.057919345239 110.15350841 297.86554707 H 14 1 2 2.047057700952 108.23704121 178.06930596 Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no 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 ... 34012 la=0 lb=0: 3957 shell pairs la=1 lb=0: 4376 shell pairs la=1 lb=1: 1229 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= 929.552979618373 Eh Diagonalization of the overlap matrix: Smallest eigenvalue ... 3.865e-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 ... 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 ... 14807 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 ... 32434 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 ... 71227 Total number of batches ... 568 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_smd_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 ... 78.3550 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 SMD-CDS solvent descriptors: Soln ... 1.3328 Soln25 ... 1.3323 Sola ... 0.0000 Solb ... 0.0000 Solg ... 0.0000 Solc ... 0.0000 Solh ... 0.0000 Radii: Scheme ... Element-dependent radii Radius for N used is 3.5716 Bohr (= 1.8900 Ang.) Radius for C used is 3.4960 Bohr (= 1.8500 Ang.) Radius for O used is 2.8724 Bohr (= 1.5200 Ang.) Radius for H used is 2.2677 Bohr (= 1.2000 Ang.) Calculating surface ... done! ( 0.0s) Cavity surface points ... 1795 Cavity Volume ... 1249.5136 Cavity Surface-area ... 733.2338 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 -680.2892373127690462 0.00e+00 2.18e-04 1.72e-03 1.40e-02 0.700 1.6 2 -680.2895010495662973 -2.64e-04 2.09e-04 1.62e-03 1.09e-02 0.700 1.1 ***Turning on AO-DIIS*** 3 -680.2897073558585816 -2.06e-04 1.75e-04 1.35e-03 8.08e-03 0.700 1.0 4 -680.2898592309054493 -1.52e-04 4.47e-04 3.38e-03 5.81e-03 0.000 1.2 *** Initializing SOSCF *** ---------------------------------------S-O-S-C-F-------------------------------------- Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec) -------------------------------------------------------------------------------------- 5 -680.2902377208622511 -3.78e-04 2.79e-05 1.90e-04 1.75e-04 1.1 *** Restarting incremental Fock matrix formation *** 6 -680.2902382068525640 -4.86e-07 2.19e-05 1.36e-04 3.11e-05 1.6 7 -680.2902382832587591 -7.64e-08 8.29e-06 4.62e-05 7.93e-06 1.1 8 -680.2902382740842313 9.17e-09 4.45e-06 2.72e-05 1.68e-05 1.1 **** Energy Check signals convergence **** ***************************************************** * SUCCESS * * SCF CONVERGED AFTER 8 CYCLES * ***************************************************** Recomputing exchange energy using gridx3 ... done ( 1.836 sec) Old exchange energy : -17.614010519 Eh New exchange energy : -17.614020687 Eh Exchange energy change after final integration : -0.000010168 Eh Total energy after final integration : -680.290248460 Eh SMD CDS free energy correction energy : 5.16980 Kcal/mol Total Energy after SMD CDS correction = -680.282009857 Eh **** ENERGY FILE WAS UPDATED (caffeine_opt_smd_wat.en.tmp) **** ---------------- TOTAL SCF ENERGY ---------------- Total Energy : -680.28200985723470 Eh -18511.41459 eV Components: Nuclear Repulsion : 929.55297961837300 Eh 25294.42252 eV Electronic Energy : -1609.80762556408217 Eh -43805.09250 eV One Electron Energy: -2769.82460415245032 Eh -75370.75925 eV Two Electron Energy: 1160.01697858836815 Eh 31565.66675 eV CPCM Dielectric : -0.03559234655591 Eh -0.96852 eV SMD CDS (Gcds) : 0.00823860285672 Eh 0.22418 eV Virial components: Potential Energy : -1357.60072896383872 Eh -36942.19394 eV Kinetic Energy : 677.31871910660402 Eh 18430.77935 eV Virial Ratio : 2.00437503152805 DFT components: N(Alpha) : 51.000054211813 electrons N(Beta) : 51.000054211813 electrons N(Total) : 102.000108423627 electrons E(X) : -70.079443276826 Eh E(C) : -4.158315744259 Eh E(XC) : -74.237759021085 Eh CPCM Solvation Model Properties: Surface-charge : -0.04943194056913 Corrected charge : -0.00000000000000 Outlying charge corr. : 0.00016530805204 Eh 0.00450 eV Free-energy (cav+disp) : 0.00823860285672 Eh 0.22418 eV --------------- SCF CONVERGENCE --------------- Last Energy change ... -9.1745e-09 Tolerance : 1.0000e-08 Last MAX-Density change ... 2.7174e-05 Tolerance : 1.0000e-07 Last RMS-Density change ... 4.4469e-06 Tolerance : 5.0000e-09 Last DIIS Error ... 1.7514e-04 Tolerance : 5.0000e-07 Last Orbital Gradient ... 1.6770e-05 Tolerance : 1.0000e-05 Last Orbital Rotation ... 2.2130e-05 Tolerance : 1.0000e-05 Total SCF time: 0 days 0 hours 0 min 13 sec Finished LeanSCF after 13.8 sec Maximum memory used throughout the entire LEANSCF-calculation: 54.0 MB ------------------------- -------------------- FINAL SINGLE POINT ENERGY -680.282009857235 ------------------------- -------------------- Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no 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) SMD gradient ... done ( 0.0 sec) ------------------ CARTESIAN GRADIENT ------------------ 1 N : 0.000296869 0.000171710 -0.000453113 2 C : 0.000041543 -0.000182198 0.000952026 3 N : 0.000253775 0.000107932 -0.000689926 4 C : -0.000184209 -0.000054565 0.000628969 5 C : 0.000246132 0.000329163 -0.000034682 6 C : -0.000051254 -0.000162531 0.000184114 7 N : 0.000155864 -0.000361593 0.000076205 8 C : -0.000104584 0.000057622 -0.000196246 9 N : 0.000008823 -0.000046541 -0.000028615 10 C : -0.000226732 -0.000447104 0.000192728 11 O : -0.000399726 0.000196238 -0.000322325 12 O : -0.000054451 -0.000164022 -0.000202640 13 C : -0.000215647 0.000480500 0.000095993 14 C : 0.000276342 0.000293814 -0.000118334 15 H : 0.000013226 0.000071703 0.000016861 16 H : -0.000005464 0.000020725 -0.000018447 17 H : 0.000048187 0.000000690 -0.000126241 18 H : 0.000058266 0.000246346 0.000064529 19 H : -0.000147810 -0.000099117 -0.000102579 20 H : 0.000147273 -0.000085822 -0.000106883 21 H : 0.000016893 -0.000071140 0.000040358 22 H : -0.000071276 -0.000236065 0.000026521 23 H : -0.000085783 -0.000026030 0.000045644 24 H : -0.000016256 -0.000039714 0.000076081 Difference to translation invariance: : 0.0000000000 -0.0000000000 -0.0000000000 Difference to rotation invariance: : -0.0001869051 -0.0003041373 -0.0004505113 Norm of the Cartesian gradient ... 0.0020211865 RMS gradient ... 0.0002381991 MAX gradient ... 0.0009520261 ------- TIMINGS ------- Total SCF gradient time .... 8.011 sec Densities .... 0.004 sec ( 0.1%) One electron gradient .... 0.408 sec ( 5.1%) RI-J Coulomb gradient .... 0.427 sec ( 5.3%) COSX gradient .... 5.572 sec ( 69.6%) XC gradient .... 0.771 sec ( 9.6%) CPCM gradient .... 0.815 sec ( 10.2%) A-Matrix (El+Nuc) .... 0.005 sec ( 0.1%) Potential .... 0.810 sec ( 10.1%) SMD gradient .... 0.007 sec ( 0.1%) 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 .... -680.282009857 Eh Current gradient norm .... 0.002021187 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 .... 0.992782602 Lowest eigenvalues of augmented Hessian: -0.000035006 0.000551666 0.003358532 0.006469446 0.013903282 Length of the computed step .... 0.120799774 The final length of the internal step .... 0.120799774 Converting the step to Cartesian space: Initial RMS(Int)= 0.0110736971 Transforming coordinates: Iter 0: RMS(Cart)= 0.0215209874 RMS(Int)= 1.1506405012 done Storing new coordinates .... done The predicted energy change is .... -0.000017758 Previously predicted energy change .... -0.000021220 Actually observed energy change .... -0.000034680 Ratio of predicted to observed change .... 1.634326596 New trust radius .... 0.311111111 .--------------------. ----------------------|Geometry convergence|------------------------- Item value Tolerance Converged --------------------------------------------------------------------- Energy change -0.0000346798 0.0000050000 NO RMS gradient 0.0001171426 0.0001000000 NO MAX gradient 0.0004142808 0.0003000000 NO RMS step 0.0110736971 0.0020000000 NO MAX step 0.0416268804 0.0040000000 NO ------------------------------------------------------------------------- ........................................................ Max(Bonds) 0.0007 Max(Angles) 0.20 Max(Dihed) 2.39 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) 1.3950 0.000027 0.0002 1.3951 2. B(N 2,C 1) 1.3746 -0.000112 -0.0001 1.3744 3. B(C 3,N 0) 1.4092 0.000142 -0.0005 1.4087 4. B(C 4,C 3) 1.4197 -0.000093 0.0001 1.4198 5. B(C 5,C 4) 1.3798 0.000171 -0.0001 1.3797 6. B(C 5,N 2) 1.3719 -0.000012 0.0001 1.3719 7. B(N 6,C 4) 1.3869 0.000079 -0.0007 1.3862 8. B(C 7,N 6) 1.3426 -0.000064 0.0004 1.3430 9. B(N 8,C 7) 1.3328 0.000040 -0.0002 1.3326 10. B(N 8,C 5) 1.3535 0.000035 -0.0003 1.3533 11. B(C 9,N 2) 1.4642 0.000159 0.0003 1.4645 12. B(O 10,C 1) 1.2310 -0.000414 0.0000 1.2310 13. B(O 11,C 3) 1.2343 -0.000173 0.0001 1.2344 14. B(C 12,N 6) 1.4590 0.000278 0.0003 1.4592 15. B(C 13,N 0) 1.4671 0.000084 0.0001 1.4672 16. B(H 14,C 7) 1.0782 -0.000019 -0.0000 1.0782 17. B(H 15,C 9) 1.0885 0.000011 0.0001 1.0886 18. B(H 16,C 9) 1.0843 -0.000048 -0.0000 1.0843 19. B(H 17,C 9) 1.0893 -0.000003 -0.0002 1.0890 20. B(H 18,C 12) 1.0888 0.000009 -0.0002 1.0886 21. B(H 19,C 12) 1.0878 -0.000072 0.0001 1.0879 22. B(H 20,C 12) 1.0874 0.000005 -0.0000 1.0874 23. B(H 21,C 13) 1.0884 -0.000008 0.0001 1.0885 24. B(H 22,C 13) 1.0890 -0.000012 -0.0002 1.0888 25. B(H 23,C 13) 1.0833 -0.000029 -0.0000 1.0832 26. A(C 3,N 0,C 13) 118.72 0.000319 0.02 118.73 27. A(C 1,N 0,C 13) 115.43 -0.000089 0.03 115.46 28. A(C 1,N 0,C 3) 125.84 -0.000230 -0.02 125.82 29. A(N 0,C 1,N 2) 118.15 0.000257 0.02 118.18 30. A(N 0,C 1,O 10) 120.72 -0.000138 -0.01 120.71 31. A(N 2,C 1,O 10) 121.12 -0.000121 -0.02 121.11 32. A(C 1,N 2,C 9) 118.41 0.000049 0.04 118.45 33. A(C 1,N 2,C 5) 119.41 -0.000077 0.01 119.42 34. A(C 5,N 2,C 9) 122.16 0.000024 0.05 122.21 35. A(N 0,C 3,C 4) 112.09 0.000039 0.05 112.14 36. A(N 0,C 3,O 11) 121.55 0.000033 -0.01 121.54 37. A(C 4,C 3,O 11) 126.35 -0.000073 -0.04 126.31 38. A(C 3,C 4,N 6) 131.82 0.000053 0.01 131.84 39. A(C 3,C 4,C 5) 123.07 0.000074 -0.03 123.04 40. A(C 5,C 4,N 6) 105.11 -0.000127 0.02 105.12 41. A(N 2,C 5,C 4) 121.42 -0.000067 0.01 121.43 42. A(C 4,C 5,N 8) 111.55 0.000043 -0.02 111.54 43. A(N 2,C 5,N 8) 127.03 0.000024 0.02 127.04 44. A(C 7,N 6,C 12) 126.12 -0.000177 0.01 126.13 45. A(C 4,N 6,C 12) 128.01 0.000081 -0.02 127.99 46. A(C 4,N 6,C 7) 105.86 0.000096 0.01 105.87 47. A(N 8,C 7,H 14) 124.60 0.000064 0.15 124.75 48. A(N 6,C 7,H 14) 121.71 -0.000072 -0.11 121.60 49. A(N 6,C 7,N 8) 113.69 0.000008 -0.03 113.66 50. A(C 5,N 8,C 7) 103.79 -0.000020 0.02 103.81 51. A(H 15,C 9,H 17) 109.28 0.000137 0.03 109.32 52. A(N 2,C 9,H 17) 110.16 -0.000378 -0.14 110.02 53. A(H 15,C 9,H 16) 109.43 -0.000040 -0.00 109.43 54. A(N 2,C 9,H 16) 108.35 0.000120 -0.02 108.32 55. A(H 16,C 9,H 17) 109.60 0.000168 0.09 109.68 56. A(N 2,C 9,H 15) 110.00 -0.000005 0.04 110.04 57. A(H 19,C 12,H 20) 109.45 0.000097 0.01 109.46 58. A(H 18,C 12,H 20) 109.38 0.000038 0.02 109.40 59. A(N 6,C 12,H 20) 107.99 -0.000088 -0.00 107.99 60. A(H 18,C 12,H 19) 109.53 0.000117 0.04 109.57 61. A(N 6,C 12,H 19) 110.12 -0.000176 0.00 110.12 62. A(N 6,C 12,H 18) 110.35 0.000012 -0.08 110.27 63. A(H 21,C 13,H 23) 109.73 0.000188 0.04 109.78 64. A(N 0,C 13,H 23) 108.24 0.000044 -0.01 108.22 65. A(H 21,C 13,H 22) 109.17 0.000107 0.01 109.18 66. A(N 0,C 13,H 22) 110.15 -0.000114 -0.20 109.95 67. A(H 22,C 13,H 23) 109.59 0.000027 0.08 109.66 68. A(N 0,C 13,H 21) 109.94 -0.000251 0.08 110.02 69. D(N 2,C 1,N 0,C 13) -179.60 0.000147 -0.34 -179.94 70. D(O 10,C 1,N 0,C 3) -179.10 -0.000130 -0.93 -180.03 71. D(O 10,C 1,N 0,C 13) -0.05 -0.000151 -0.18 -0.23 72. D(N 2,C 1,N 0,C 3) 1.35 0.000168 -1.10 0.25 73. D(C 5,N 2,C 1,O 10) 179.18 0.000173 0.57 179.75 74. D(C 5,N 2,C 1,N 0) -1.27 -0.000127 0.73 -0.53 75. D(C 9,N 2,C 1,N 0) -179.41 -0.000025 0.02 -179.39 76. D(C 9,N 2,C 1,O 10) 1.04 0.000275 -0.15 0.90 77. D(O 11,C 3,N 0,C 13) 0.56 0.000075 -0.07 0.48 78. D(O 11,C 3,N 0,C 1) 179.58 0.000050 0.71 180.29 79. D(C 4,C 3,N 0,C 1) -0.72 -0.000126 0.82 0.10 80. D(C 4,C 3,N 0,C 13) -179.74 -0.000101 0.03 -179.71 81. D(N 6,C 4,C 3,N 0) -179.83 0.000064 -0.08 -179.91 82. D(C 5,C 4,C 3,O 11) 179.75 -0.000129 -0.14 179.61 83. D(C 5,C 4,C 3,N 0) 0.06 0.000057 -0.25 -0.19 84. D(N 6,C 4,C 3,O 11) -0.15 -0.000122 0.04 -0.11 85. D(N 8,C 5,C 4,N 6) 0.02 -0.000006 -0.11 -0.08 86. D(N 8,C 5,C 4,C 3) -179.90 -0.000001 0.03 -179.87 87. D(N 2,C 5,C 4,C 3) -0.07 -0.000030 -0.01 -0.08 88. D(N 8,C 5,N 2,C 9) -1.44 -0.000078 0.47 -0.98 89. D(N 2,C 5,C 4,N 6) 179.85 -0.000036 -0.15 179.70 90. D(N 8,C 5,N 2,C 1) -179.51 0.000027 -0.27 -179.78 91. D(C 4,C 5,N 2,C 9) 178.76 -0.000044 0.51 179.27 92. D(C 4,C 5,N 2,C 1) 0.69 0.000062 -0.23 0.47 93. D(C 12,N 6,C 4,C 5) -179.10 0.000040 -0.16 -179.26 94. D(C 12,N 6,C 4,C 3) 0.81 0.000034 -0.31 0.49 95. D(C 7,N 6,C 4,C 5) -0.09 0.000004 0.12 0.02 96. D(C 7,N 6,C 4,C 3) 179.81 -0.000002 -0.04 179.78 97. D(H 14,C 7,N 6,C 4) -179.99 -0.000001 -0.05 -180.04 98. D(N 8,C 7,N 6,C 12) 179.17 -0.000033 0.19 179.36 99. D(N 8,C 7,N 6,C 4) 0.14 -0.000001 -0.08 0.06 100. D(H 14,C 7,N 6,C 12) -0.96 -0.000033 0.23 -0.74 101. D(C 5,N 8,C 7,H 14) -179.99 -0.000002 -0.02 -180.01 102. D(C 5,N 8,C 7,N 6) -0.13 -0.000002 0.01 -0.11 103. D(C 7,N 8,C 5,C 4) 0.06 0.000005 0.06 0.12 104. D(C 7,N 8,C 5,N 2) -179.75 0.000037 0.11 -179.65 105. D(H 17,C 9,N 2,C 1) 62.60 -0.000068 -1.30 61.30 106. D(H 16,C 9,N 2,C 5) 4.39 0.000092 -2.03 2.37 107. D(H 16,C 9,N 2,C 1) -177.52 -0.000015 -1.29 -178.82 108. D(H 15,C 9,N 2,C 5) 123.98 0.000113 -2.01 121.96 109. D(H 15,C 9,N 2,C 1) -57.94 0.000006 -1.28 -59.22 110. D(H 20,C 12,N 6,C 4) -176.12 0.000145 -1.28 -177.40 111. D(H 19,C 12,N 6,C 7) 124.52 0.000146 -1.59 122.93 112. D(H 19,C 12,N 6,C 4) -56.66 0.000107 -1.26 -57.92 113. D(H 18,C 12,N 6,C 7) -114.44 0.000185 -1.59 -116.03 114. D(H 18,C 12,N 6,C 4) 64.37 0.000146 -1.26 63.11 115. D(H 23,C 13,N 0,C 1) 178.07 0.000011 1.71 179.78 116. D(H 22,C 13,N 0,C 3) 116.99 -0.000021 2.39 119.37 117. D(H 22,C 13,N 0,C 1) -62.13 0.000003 1.68 -60.45 118. D(H 21,C 13,N 0,C 3) -122.66 -0.000122 2.32 -120.34 119. D(H 21,C 13,N 0,C 1) 58.22 -0.000097 1.62 59.84 ---------------------------------------------------------------------------- Geometry step timings: Preparation and reading OPT file: 0.000 s ( 0.598 %) Internal coordinates : 0.000 s ( 0.664 %) B/P matrices and projection : 0.002 s (37.680 %) Hessian update/contruction : 0.001 s (11.911 %) Making the step : 0.001 s (30.728 %) Converting the step to Cartesian: 0.000 s ( 3.498 %) Storing new data : 0.000 s ( 0.819 %) Checking convergence : 0.000 s ( 0.841 %) Final printing : 0.001 s (13.217 %) 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 : 26.602 s Time for complete geometry iter : 27.353 s ************************************************************* * GEOMETRY OPTIMIZATION CYCLE 15 * ************************************************************* --------------------------------- CARTESIAN COORDINATES (ANGSTROEM) --------------------------------- N 1.537277 0.647009 -0.058521 C 1.676813 -0.738482 -0.143982 N 0.540011 -1.509554 -0.096171 C 0.322099 1.346077 0.079618 C -0.795598 0.471862 0.128128 C -0.681404 -0.900541 0.043697 N -2.154612 0.714732 0.253062 C -2.746234 -0.490808 0.236151 N -1.890404 -1.504717 0.111930 C 0.681620 -2.965198 -0.171728 O 2.789077 -1.252134 -0.264220 O 0.289613 2.578446 0.142670 C -2.830303 2.003318 0.364235 C 2.788136 1.411648 -0.117124 H -3.816012 -0.596271 0.319012 H 1.173816 -3.244407 -1.101749 H -0.308521 -3.406046 -0.141099 H 1.270298 -3.326798 0.670114 H -2.674064 2.590349 -0.539090 H -2.452139 2.551153 1.224710 H -3.893477 1.815017 0.493265 H 3.301266 1.215396 -1.056860 H 3.436254 1.127863 0.710453 H 2.545092 2.464786 -0.045202 ---------------------------- CARTESIAN COORDINATES (A.U.) ---------------------------- NO LB ZA FRAG MASS X Y Z 0 N 7.0000 0 14.007 2.905032 1.222669 -0.110589 1 C 6.0000 0 12.011 3.168718 -1.395528 -0.272086 2 N 7.0000 0 14.007 1.020472 -2.852643 -0.181737 3 C 6.0000 0 12.011 0.608679 2.543717 0.150455 4 C 6.0000 0 12.011 -1.503462 0.891690 0.242128 5 C 6.0000 0 12.011 -1.287666 -1.701776 0.082575 6 N 7.0000 0 14.007 -4.071627 1.350649 0.478218 7 C 6.0000 0 12.011 -5.189630 -0.927493 0.446262 8 N 7.0000 0 14.007 -3.572346 -2.843502 0.211517 9 C 6.0000 0 12.011 1.288075 -5.603412 -0.324518 10 O 8.0000 0 15.999 5.270591 -2.366190 -0.499304 11 O 8.0000 0 15.999 0.547289 4.872558 0.269608 12 C 6.0000 0 12.011 -5.348498 3.785722 0.688304 13 C 6.0000 0 12.011 5.268813 2.667628 -0.221331 14 H 1.0000 0 1.008 -7.211218 -1.126789 0.602846 15 H 1.0000 0 1.008 2.218191 -6.131040 -2.082005 16 H 1.0000 0 1.008 -0.583021 -6.436495 -0.266638 17 H 1.0000 0 1.008 2.400515 -6.286738 1.266332 18 H 1.0000 0 1.008 -5.053249 4.895050 -1.018732 19 H 1.0000 0 1.008 -4.633871 4.820980 2.314367 20 H 1.0000 0 1.008 -7.357606 3.429886 0.932135 21 H 1.0000 0 1.008 6.238489 2.296765 -1.997176 22 H 1.0000 0 1.008 6.493579 2.131351 1.342561 23 H 1.0000 0 1.008 4.809526 4.657770 -0.085419 -------------------------------- INTERNAL COORDINATES (ANGSTROEM) -------------------------------- N 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 1.395119074234 0.00000000 0.00000000 N 2 1 0 1.374466703809 118.18181975 0.00000000 C 1 2 3 1.408699984138 125.81079365 0.25556353 C 4 1 2 1.419806889528 112.13977049 0.10213090 C 3 2 1 1.371973746245 119.39611182 359.46554964 N 5 4 1 1.386186966282 131.83482824 180.09136327 C 7 5 4 1.342992924629 105.87140165 179.77598209 N 8 7 5 1.332623832699 113.65502164 0.05922127 C 3 2 1 1.464466462844 118.41447288 180.61283688 O 2 1 3 1.231026130532 120.71228933 179.71595144 O 4 1 2 1.234408768967 121.54322005 180.29037594 C 7 5 4 1.459235952763 127.99201035 0.49203197 C 1 2 3 1.467227213121 115.45700318 180.06409627 H 8 7 5 1.078153137306 121.59703570 179.95988776 H 10 3 2 1.088648382176 110.04279897 300.78201361 H 10 3 2 1.084280944183 108.32297674 181.18500369 H 10 3 2 1.089033755828 110.02466311 61.29793716 H 13 7 5 1.088582203185 110.27456028 63.11322286 H 13 7 5 1.087910313179 110.11942845 302.07957439 H 13 7 5 1.087403088234 107.99009559 182.60330501 H 14 1 2 1.088541715333 110.02327529 59.83718262 H 14 1 2 1.088794555524 109.95547327 299.54649454 H 14 1 2 1.083209314784 108.22442888 179.78109122 --------------------------- INTERNAL COORDINATES (A.U.) --------------------------- N 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 2.636392974511 0.00000000 0.00000000 N 2 1 0 2.597365650392 118.18181975 0.00000000 C 1 2 3 2.662057174881 125.81079365 0.25556353 C 4 1 2 2.683046184262 112.13977049 0.10213090 C 3 2 1 2.592654643332 119.39611182 359.46554964 N 5 4 1 2.619513736684 131.83482824 180.09136327 C 7 5 4 2.537888827342 105.87140165 179.77598209 N 8 7 5 2.518294083337 113.65502164 0.05922127 C 3 2 1 2.767440547087 118.41447288 180.61283688 O 2 1 3 2.326302250407 120.71228933 179.71595144 O 4 1 2 2.332694510658 121.54322005 180.29037594 C 7 5 4 2.757556315493 127.99201035 0.49203197 C 1 2 3 2.772657609035 115.45700318 180.06409627 H 8 7 5 2.037414159935 121.59703570 179.95988776 H 10 3 2 2.057247298448 110.04279897 300.78201361 H 10 3 2 2.048994036735 108.32297674 181.18500369 H 10 3 2 2.057975549111 110.02466311 61.29793716 H 13 7 5 2.057122238280 110.27456028 63.11322286 H 13 7 5 2.055852550177 110.11942845 302.07957439 H 13 7 5 2.054894033942 107.99009559 182.60330501 H 14 1 2 2.057045727329 110.02327529 59.83718262 H 14 1 2 2.057523526045 109.95547327 299.54649454 H 14 1 2 2.046968950654 108.22442888 179.78109122 Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no 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: 3957 shell pairs la=1 lb=0: 4376 shell pairs la=1 lb=1: 1228 shell pairs la=2 lb=0: 2318 shell pairs la=2 lb=1: 1293 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= 929.586393916163 Eh Diagonalization of the overlap matrix: Smallest eigenvalue ... 3.862e-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 ... 116089 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 ... 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 ... 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 ... 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 1.2 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_smd_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 ... 78.3550 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 SMD-CDS solvent descriptors: Soln ... 1.3328 Soln25 ... 1.3323 Sola ... 0.0000 Solb ... 0.0000 Solg ... 0.0000 Solc ... 0.0000 Solh ... 0.0000 Radii: Scheme ... Element-dependent radii Radius for N used is 3.5716 Bohr (= 1.8900 Ang.) Radius for C used is 3.4960 Bohr (= 1.8500 Ang.) Radius for O used is 2.8724 Bohr (= 1.5200 Ang.) Radius for H used is 2.2677 Bohr (= 1.2000 Ang.) Calculating surface ... done! ( 0.0s) Cavity surface points ... 1797 Cavity Volume ... 1249.3685 Cavity Surface-area ... 733.3349 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 -680.2895872228291410 0.00e+00 1.82e-04 1.25e-03 1.07e-02 0.700 1.6 2 -680.2897692965602801 -1.82e-04 1.73e-04 1.18e-03 8.30e-03 0.700 1.1 ***Turning on AO-DIIS*** 3 -680.2899117731601564 -1.42e-04 1.44e-04 9.82e-04 6.17e-03 0.700 1.2 4 -680.2900166689103116 -1.05e-04 3.69e-04 2.46e-03 4.43e-03 0.000 1.0 *** Initializing SOSCF *** ---------------------------------------S-O-S-C-F-------------------------------------- Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec) -------------------------------------------------------------------------------------- 5 -680.2902781111542936 -2.61e-04 2.41e-05 1.53e-04 1.34e-04 1.4 *** Restarting incremental Fock matrix formation *** 6 -680.2902784059888290 -2.95e-07 1.92e-05 1.09e-04 2.50e-05 1.5 7 -680.2902784590744432 -5.31e-08 1.03e-05 5.80e-05 1.18e-05 1.2 8 -680.2902784471980340 1.19e-08 6.35e-06 3.26e-05 1.93e-05 1.0 9 -680.2902784673458427 -2.01e-08 1.62e-06 1.36e-05 1.04e-06 1.1 *** Gradient check signals convergence *** ***************************************************** * SUCCESS * * SCF CONVERGED AFTER 9 CYCLES * ***************************************************** Recomputing exchange energy using gridx3 ... done ( 1.883 sec) Old exchange energy : -17.614080428 Eh New exchange energy : -17.614083939 Eh Exchange energy change after final integration : -0.000003511 Eh Total energy after final integration : -680.290281975 Eh SMD CDS free energy correction energy : 5.17868 Kcal/mol Total Energy after SMD CDS correction = -680.282029221 Eh **** ENERGY FILE WAS UPDATED (caffeine_opt_smd_wat.en.tmp) **** ---------------- TOTAL SCF ENERGY ---------------- Total Energy : -680.28202922130049 Eh -18511.41512 eV Components: Nuclear Repulsion : 929.58639391616316 Eh 25295.33177 eV Electronic Energy : -1609.84104674372566 Eh -43806.00194 eV One Electron Energy: -2769.89244997598053 Eh -75372.60543 eV Two Electron Energy: 1160.05140323225487 Eh 31566.60350 eV CPCM Dielectric : -0.03562563713834 Eh -0.96942 eV SMD CDS (Gcds) : 0.00825275402402 Eh 0.22457 eV Virial components: Potential Energy : -1357.60202051518627 Eh -36942.22908 eV Kinetic Energy : 677.31999129388589 Eh 18430.81397 eV Virial Ratio : 2.00437317363357 DFT components: N(Alpha) : 51.000057386275 electrons N(Beta) : 51.000057386275 electrons N(Total) : 102.000114772549 electrons E(X) : -70.079696025115 Eh E(C) : -4.158336043848 Eh E(XC) : -74.238032068964 Eh CPCM Solvation Model Properties: Surface-charge : -0.04941718543524 Corrected charge : -0.00000000000000 Outlying charge corr. : 0.00016521082099 Eh 0.00450 eV Free-energy (cav+disp) : 0.00825275402402 Eh 0.22457 eV --------------- SCF CONVERGENCE --------------- Last Energy change ... 2.0148e-08 Tolerance : 1.0000e-08 Last MAX-Density change ... 1.3568e-05 Tolerance : 1.0000e-07 Last RMS-Density change ... 1.6164e-06 Tolerance : 5.0000e-09 Last DIIS Error ... 1.3358e-04 Tolerance : 5.0000e-07 Last Orbital Gradient ... 1.0424e-06 Tolerance : 1.0000e-05 Last Orbital Rotation ... 3.6971e-06 Tolerance : 1.0000e-05 Total SCF time: 0 days 0 hours 0 min 14 sec Finished LeanSCF after 14.9 sec Maximum memory used throughout the entire LEANSCF-calculation: 54.1 MB ------------------------- -------------------- FINAL SINGLE POINT ENERGY -680.282029221300 ------------------------- -------------------- Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no 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 ( 5.7 sec) XC gradient ... done ( 0.8 sec) CPCM gradient ... done ( 0.8 sec) SMD gradient ... done ( 0.0 sec) ------------------ CARTESIAN GRADIENT ------------------ 1 N : 0.000402567 0.000392398 -0.000091890 2 C : -0.000075743 -0.000162150 0.000705590 3 N : 0.000389497 0.000004409 -0.000559082 4 C : 0.000016572 -0.000370016 0.000355252 5 C : -0.000321749 0.000377056 0.000151455 6 C : -0.000134646 -0.000171471 0.000048085 7 N : 0.000619324 -0.000359353 -0.000053798 8 C : -0.000258977 -0.000533918 -0.000162056 9 N : 0.000284418 0.000282402 0.000069445 10 C : -0.000268457 -0.000779252 0.000204911 11 O : -0.000463676 0.000179065 -0.000269572 12 O : -0.000046604 -0.000138836 -0.000151356 13 C : -0.000380173 0.000735656 0.000067591 14 C : 0.000388844 0.000647731 -0.000291359 15 H : 0.000011232 0.000330190 0.000027492 16 H : -0.000064207 0.000060367 -0.000024322 17 H : 0.000023078 0.000056750 -0.000203246 18 H : 0.000118627 0.000414714 0.000074091 19 H : -0.000074274 -0.000168963 -0.000100289 20 H : 0.000151410 -0.000169237 -0.000047670 21 H : 0.000035993 -0.000085659 0.000011774 22 H : -0.000116583 -0.000292853 0.000070183 23 H : -0.000183819 -0.000189114 0.000082691 24 H : -0.000052655 -0.000059915 0.000086081 Difference to translation invariance: : 0.0000000000 -0.0000000000 -0.0000000000 Difference to rotation invariance: : -0.0001958785 -0.0003220519 -0.0005162145 Norm of the Cartesian gradient ... 0.0024591375 RMS gradient ... 0.0002898121 MAX gradient ... 0.0007792517 ------- TIMINGS ------- Total SCF gradient time .... 7.996 sec Densities .... 0.004 sec ( 0.1%) One electron gradient .... 0.093 sec ( 1.2%) RI-J Coulomb gradient .... 0.605 sec ( 7.6%) COSX gradient .... 5.694 sec ( 71.2%) XC gradient .... 0.768 sec ( 9.6%) CPCM gradient .... 0.821 sec ( 10.3%) A-Matrix (El+Nuc) .... 0.005 sec ( 0.1%) Potential .... 0.816 sec ( 10.2%) SMD gradient .... 0.004 sec ( 0.0%) Maximum memory used throughout the entire SCFGRAD-calculation: 64.8 MB ------------------------------------------------------------------------------ ORCA GEOMETRY RELAXATION STEP ------------------------------------------------------------------------------ Reading the OPT-File .... done Getting information on internals .... done Copying old internal coords+grads .... done Making the new internal coordinates .... (2022 redundants) done Validating the new internal coordinates .... (2022 redundants) done Calculating the B-matrix .... done Calculating the G,G- and P matrices .... done Transforming gradient to internals .... done Projecting the internal gradient .... done Number of atoms .... 24 Number of internal coordinates .... 119 Current Energy .... -680.282029221 Eh Current gradient norm .... 0.002459137 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 .... 0.993394176 Lowest eigenvalues of augmented Hessian: -0.000031794 0.000533970 0.002327680 0.005828121 0.013905016 Length of the computed step .... 0.115515029 The final length of the internal step .... 0.115515029 Converting the step to Cartesian space: Initial RMS(Int)= 0.0105892453 Transforming coordinates: Iter 0: RMS(Cart)= 0.0196186172 RMS(Int)= 1.4091202865 done Storing new coordinates .... done The predicted energy change is .... -0.000016109 Previously predicted energy change .... -0.000017758 Actually observed energy change .... -0.000019364 Ratio of predicted to observed change .... 1.090416974 New trust radius .... 0.466666667 .--------------------. ----------------------|Geometry convergence|------------------------- Item value Tolerance Converged --------------------------------------------------------------------- Energy change -0.0000193641 0.0000050000 NO RMS gradient 0.0001541641 0.0001000000 NO MAX gradient 0.0005932331 0.0003000000 NO RMS step 0.0105892453 0.0020000000 NO MAX step 0.0353657577 0.0040000000 NO ------------------------------------------------------------------------- ........................................................ Max(Bonds) 0.0003 Max(Angles) 0.12 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) 1.3951 0.000132 -0.0001 1.3951 2. B(N 2,C 1) 1.3745 -0.000088 -0.0000 1.3745 3. B(C 3,N 0) 1.4087 -0.000067 -0.0003 1.4084 4. B(C 4,C 3) 1.4198 -0.000041 0.0002 1.4200 5. B(C 5,C 4) 1.3797 0.000115 -0.0002 1.3796 6. B(C 5,N 2) 1.3720 0.000032 0.0000 1.3720 7. B(N 6,C 4) 1.3862 -0.000285 -0.0003 1.3859 8. B(C 7,N 6) 1.3430 0.000074 0.0003 1.3433 9. B(N 8,C 7) 1.3326 -0.000034 -0.0001 1.3325 10. B(N 8,C 5) 1.3533 -0.000160 -0.0001 1.3532 11. B(C 9,N 2) 1.4645 0.000222 -0.0001 1.4643 12. B(O 10,C 1) 1.2310 -0.000467 0.0001 1.2312 13. B(O 11,C 3) 1.2344 -0.000145 0.0001 1.2345 14. B(C 12,N 6) 1.4592 0.000386 -0.0003 1.4589 15. B(C 13,N 0) 1.4672 0.000089 -0.0001 1.4671 16. B(H 14,C 7) 1.0782 -0.000042 0.0000 1.0782 17. B(H 15,C 9) 1.0886 -0.000020 0.0002 1.0888 18. B(H 16,C 9) 1.0843 -0.000054 0.0000 1.0843 19. B(H 17,C 9) 1.0890 -0.000017 -0.0002 1.0889 20. B(H 18,C 12) 1.0886 -0.000025 -0.0001 1.0884 21. B(H 19,C 12) 1.0879 -0.000069 0.0003 1.0882 22. B(H 20,C 12) 1.0874 -0.000016 -0.0000 1.0874 23. B(H 21,C 13) 1.0885 -0.000062 0.0002 1.0888 24. B(H 22,C 13) 1.0888 -0.000002 -0.0002 1.0886 25. B(H 23,C 13) 1.0832 -0.000037 0.0000 1.0832 26. A(C 3,N 0,C 13) 118.73 0.000319 -0.04 118.69 27. A(C 1,N 0,C 13) 115.46 0.000047 0.01 115.47 28. A(C 1,N 0,C 3) 125.81 -0.000366 0.01 125.82 29. A(N 0,C 1,N 2) 118.18 0.000341 -0.03 118.16 30. A(N 0,C 1,O 10) 120.71 -0.000133 0.02 120.73 31. A(N 2,C 1,O 10) 121.11 -0.000209 0.01 121.12 32. A(C 1,N 2,C 9) 118.41 0.000119 0.02 118.43 33. A(C 1,N 2,C 5) 119.40 -0.000144 0.02 119.41 34. A(C 5,N 2,C 9) 122.18 0.000023 0.04 122.22 35. A(N 0,C 3,C 4) 112.14 0.000209 0.01 112.15 36. A(N 0,C 3,O 11) 121.54 -0.000056 -0.00 121.54 37. A(C 4,C 3,O 11) 126.32 -0.000153 -0.01 126.31 38. A(C 3,C 4,N 6) 131.83 0.000057 0.00 131.84 39. A(C 3,C 4,C 5) 123.04 -0.000017 -0.03 123.01 40. A(C 5,C 4,N 6) 105.13 -0.000040 0.03 105.15 41. A(N 2,C 5,C 4) 121.43 -0.000023 0.01 121.44 42. A(C 4,C 5,N 8) 111.53 -0.000009 -0.02 111.52 43. A(N 2,C 5,N 8) 127.04 0.000032 0.00 127.04 44. A(C 7,N 6,C 12) 126.13 -0.000161 0.05 126.18 45. A(C 4,N 6,C 12) 127.99 0.000047 -0.03 127.96 46. A(C 4,N 6,C 7) 105.87 0.000114 -0.01 105.86 47. A(N 8,C 7,H 14) 124.75 0.000394 0.05 124.80 48. A(N 6,C 7,H 14) 121.60 -0.000266 -0.04 121.56 49. A(N 6,C 7,N 8) 113.66 -0.000128 -0.01 113.64 50. A(C 5,N 8,C 7) 103.81 0.000063 0.01 103.83 51. A(H 15,C 9,H 17) 109.32 0.000227 -0.01 109.31 52. A(N 2,C 9,H 17) 110.02 -0.000593 0.01 110.03 53. A(H 15,C 9,H 16) 109.43 -0.000035 0.01 109.45 54. A(N 2,C 9,H 16) 108.32 0.000096 -0.04 108.29 55. A(H 16,C 9,H 17) 109.68 0.000339 -0.02 109.66 56. A(N 2,C 9,H 15) 110.04 -0.000032 0.05 110.09 57. A(H 19,C 12,H 20) 109.46 0.000144 -0.02 109.44 58. A(H 18,C 12,H 20) 109.40 0.000083 0.00 109.40 59. A(N 6,C 12,H 20) 107.99 -0.000081 0.03 108.02 60. A(H 18,C 12,H 19) 109.57 0.000214 -0.03 109.54 61. A(N 6,C 12,H 19) 110.12 -0.000261 0.06 110.18 62. A(N 6,C 12,H 18) 110.27 -0.000099 -0.05 110.23 63. A(H 21,C 13,H 23) 109.78 0.000276 -0.05 109.73 64. A(N 0,C 13,H 23) 108.22 0.000059 -0.03 108.20 65. A(H 21,C 13,H 22) 109.18 0.000196 -0.00 109.18 66. A(N 0,C 13,H 22) 109.96 -0.000394 -0.07 109.88 67. A(H 22,C 13,H 23) 109.66 0.000139 0.03 109.69 68. A(N 0,C 13,H 21) 110.02 -0.000277 0.12 110.14 69. D(N 2,C 1,N 0,C 13) -179.94 0.000107 -0.36 -180.30 70. D(O 10,C 1,N 0,C 3) 179.97 -0.000142 -0.63 179.34 71. D(O 10,C 1,N 0,C 13) -0.22 -0.000115 -0.08 -0.30 72. D(N 2,C 1,N 0,C 3) 0.26 0.000081 -0.91 -0.66 73. D(C 5,N 2,C 1,O 10) 179.75 0.000147 0.39 180.14 74. D(C 5,N 2,C 1,N 0) -0.53 -0.000076 0.67 0.14 75. D(C 9,N 2,C 1,N 0) -179.39 0.000012 -0.27 -179.66 76. D(C 9,N 2,C 1,O 10) 0.90 0.000236 -0.55 0.35 77. D(O 11,C 3,N 0,C 13) 0.49 0.000044 -0.04 0.45 78. D(O 11,C 3,N 0,C 1) -179.71 0.000071 0.53 -179.18 79. D(C 4,C 3,N 0,C 1) 0.10 -0.000055 0.65 0.75 80. D(C 4,C 3,N 0,C 13) -179.70 -0.000082 0.08 -179.62 81. D(N 6,C 4,C 3,N 0) -179.91 0.000070 -0.15 -180.06 82. D(C 5,C 4,C 3,O 11) 179.61 -0.000102 -0.08 179.54 83. D(C 5,C 4,C 3,N 0) -0.19 0.000031 -0.21 -0.40 84. D(N 6,C 4,C 3,O 11) -0.11 -0.000063 -0.02 -0.13 85. D(N 8,C 5,C 4,N 6) -0.09 -0.000058 0.04 -0.05 86. D(N 8,C 5,C 4,C 3) -179.87 -0.000028 0.08 -179.79 87. D(N 2,C 5,C 4,C 3) -0.09 -0.000035 0.05 -0.04 88. D(N 8,C 5,N 2,C 9) -0.98 -0.000044 0.65 -0.32 89. D(N 2,C 5,C 4,N 6) 179.70 -0.000065 0.01 179.71 90. D(N 8,C 5,N 2,C 1) -179.78 0.000047 -0.32 -180.10 91. D(C 4,C 5,N 2,C 9) 179.27 -0.000036 0.69 179.96 92. D(C 4,C 5,N 2,C 1) 0.47 0.000056 -0.28 0.19 93. D(C 12,N 6,C 4,C 5) -179.27 0.000060 -0.33 -179.60 94. D(C 12,N 6,C 4,C 3) 0.49 0.000026 -0.38 0.11 95. D(C 7,N 6,C 4,C 5) 0.02 0.000043 -0.01 0.01 96. D(C 7,N 6,C 4,C 3) 179.78 0.000009 -0.06 179.72 97. D(H 14,C 7,N 6,C 4) 179.96 -0.000015 -0.00 179.96 98. D(N 8,C 7,N 6,C 12) 179.36 -0.000030 0.28 179.64 99. D(N 8,C 7,N 6,C 4) 0.06 -0.000015 -0.03 0.03 100. D(H 14,C 7,N 6,C 12) -0.74 -0.000031 0.31 -0.43 101. D(C 5,N 8,C 7,H 14) 179.99 -0.000019 0.03 180.02 102. D(C 5,N 8,C 7,N 6) -0.11 -0.000020 0.06 -0.05 103. D(C 7,N 8,C 5,C 4) 0.12 0.000048 -0.06 0.06 104. D(C 7,N 8,C 5,N 2) -179.65 0.000056 -0.03 -179.68 105. D(H 17,C 9,N 2,C 1) 61.30 -0.000120 -0.83 60.46 106. D(H 16,C 9,N 2,C 5) 2.37 0.000094 -1.85 0.51 107. D(H 16,C 9,N 2,C 1) -178.81 0.000000 -0.88 -179.70 108. D(H 15,C 9,N 2,C 5) 121.96 0.000091 -1.83 120.13 109. D(H 15,C 9,N 2,C 1) -59.22 -0.000002 -0.86 -60.08 110. D(H 20,C 12,N 6,C 4) -177.40 0.000098 -1.65 -179.05 111. D(H 19,C 12,N 6,C 7) 122.93 0.000091 -2.00 120.93 112. D(H 19,C 12,N 6,C 4) -57.92 0.000072 -1.62 -59.54 113. D(H 18,C 12,N 6,C 7) -116.03 0.000123 -2.03 -118.06 114. D(H 18,C 12,N 6,C 4) 63.11 0.000104 -1.64 61.47 115. D(H 23,C 13,N 0,C 1) 179.78 0.000048 1.45 181.23 116. D(H 22,C 13,N 0,C 3) 119.37 0.000045 1.94 121.31 117. D(H 22,C 13,N 0,C 1) -60.45 0.000022 1.43 -59.03 118. D(H 21,C 13,N 0,C 3) -120.34 -0.000137 1.97 -118.37 119. D(H 21,C 13,N 0,C 1) 59.84 -0.000161 1.46 61.30 ---------------------------------------------------------------------------- Geometry step timings: Preparation and reading OPT file: 0.000 s ( 0.615 %) Internal coordinates : 0.000 s ( 0.659 %) B/P matrices and projection : 0.002 s (37.563 %) Hessian update/contruction : 0.001 s (12.031 %) Making the step : 0.001 s (31.284 %) Converting the step to Cartesian: 0.000 s ( 3.491 %) Storing new data : 0.000 s ( 0.790 %) Checking convergence : 0.000 s ( 0.856 %) Final printing : 0.001 s (12.711 %) 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 : 27.745 s Time for complete geometry iter : 28.468 s ************************************************************* * GEOMETRY OPTIMIZATION CYCLE 16 * ************************************************************* --------------------------------- CARTESIAN COORDINATES (ANGSTROEM) --------------------------------- N 1.537104 0.646464 -0.055878 C 1.676978 -0.738835 -0.142884 N 0.540856 -1.510351 -0.086234 C 0.321532 1.345802 0.074016 C -0.796090 0.471495 0.127078 C -0.680965 -0.901081 0.049572 N -2.154905 0.714664 0.249886 C -2.746207 -0.491394 0.238452 N -1.889821 -1.505247 0.119053 C 0.682037 -2.965475 -0.169340 O 2.789110 -1.252197 -0.266976 O 0.288479 2.578636 0.129496 C -2.829464 2.003523 0.360730 C 2.787259 1.411985 -0.115839 H -3.816063 -0.596176 0.321216 H 1.150645 -3.242524 -1.112286 H -0.306814 -3.406928 -0.114200 H 1.291908 -3.328810 0.656299 H -2.646752 2.601719 -0.530045 H -2.473416 2.539395 1.238336 H -3.896368 1.817514 0.458346 H 3.287996 1.238385 -1.066899 H 3.446258 1.108973 0.695930 H 2.545305 2.463162 -0.016529 ---------------------------- CARTESIAN COORDINATES (A.U.) ---------------------------- NO LB ZA FRAG MASS X Y Z 0 N 7.0000 0 14.007 2.904706 1.221639 -0.105595 1 C 6.0000 0 12.011 3.169028 -1.396195 -0.270011 2 N 7.0000 0 14.007 1.022070 -2.854150 -0.162959 3 C 6.0000 0 12.011 0.607606 2.543198 0.139871 4 C 6.0000 0 12.011 -1.504391 0.890997 0.240142 5 C 6.0000 0 12.011 -1.286837 -1.702796 0.093678 6 N 7.0000 0 14.007 -4.072180 1.350519 0.472215 7 C 6.0000 0 12.011 -5.189580 -0.928600 0.450609 8 N 7.0000 0 14.007 -3.571244 -2.844504 0.224978 9 C 6.0000 0 12.011 1.288862 -5.603935 -0.320007 10 O 8.0000 0 15.999 5.270654 -2.366309 -0.504511 11 O 8.0000 0 15.999 0.545146 4.872916 0.244713 12 C 6.0000 0 12.011 -5.346912 3.786110 0.681681 13 C 6.0000 0 12.011 5.267157 2.668265 -0.218904 14 H 1.0000 0 1.008 -7.211314 -1.126609 0.607010 15 H 1.0000 0 1.008 2.174404 -6.127483 -2.101916 16 H 1.0000 0 1.008 -0.579795 -6.438161 -0.215807 17 H 1.0000 0 1.008 2.441352 -6.290540 1.240225 18 H 1.0000 0 1.008 -5.001637 4.916536 -1.001641 19 H 1.0000 0 1.008 -4.674079 4.798760 2.340116 20 H 1.0000 0 1.008 -7.363069 3.434603 0.866148 21 H 1.0000 0 1.008 6.213412 2.340209 -2.016147 22 H 1.0000 0 1.008 6.512484 2.095655 1.315117 23 H 1.0000 0 1.008 4.809929 4.654702 -0.031234 -------------------------------- INTERNAL COORDINATES (ANGSTROEM) -------------------------------- N 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 1.395057888005 0.00000000 0.00000000 N 2 1 0 1.374488524273 118.16022987 0.00000000 C 1 2 3 1.408390797539 125.82889997 359.34337064 C 4 1 2 1.419966835647 112.14967422 0.75588777 C 3 2 1 1.372042296285 119.39980816 0.13892863 N 5 4 1 1.385854447509 131.83536866 179.93570633 C 7 5 4 1.343258947463 105.86156006 179.72077607 N 8 7 5 1.332498000421 113.64076229 0.02608657 C 3 2 1 1.464316490684 118.40852049 180.34463210 O 2 1 3 1.231169011127 120.72442840 179.99712614 O 4 1 2 1.234523970552 121.54208830 180.81792974 C 7 5 4 1.458928928556 127.95832958 0.11188583 C 1 2 3 1.467141904044 115.47666593 179.70369047 H 8 7 5 1.078156247329 121.56172426 179.95519021 H 10 3 2 1.088805031490 110.09037372 299.92066407 H 10 3 2 1.084319180839 108.28584667 180.30181789 H 10 3 2 1.088868898509 110.03253754 60.46303660 H 13 7 5 1.088440644024 110.22628474 61.47243654 H 13 7 5 1.088173233867 110.18390390 300.46109477 H 13 7 5 1.087388190390 108.02046421 180.95370785 H 14 1 2 1.088755617301 110.14517875 61.29531572 H 14 1 2 1.088606926826 109.88399484 300.97263386 H 14 1 2 1.083225955356 108.19569222 181.23225459 --------------------------- INTERNAL COORDINATES (A.U.) --------------------------- N 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 2.636277349296 0.00000000 0.00000000 N 2 1 0 2.597406885093 118.16022987 0.00000000 C 1 2 3 2.661472896884 125.82889997 359.34337064 C 4 1 2 2.683348438624 112.14967422 0.75588777 C 3 2 1 2.592784184135 119.39980816 0.13892863 N 5 4 1 2.618885367268 131.83536866 179.93570633 C 7 5 4 2.538391537645 105.86156006 179.72077607 N 8 7 5 2.518056294792 113.64076229 0.02608657 C 3 2 1 2.767157140778 118.40852049 180.34463210 O 2 1 3 2.326572255601 120.72442840 179.99712614 O 4 1 2 2.332912210103 121.54208830 180.81792974 C 7 5 4 2.756976123826 127.95832958 0.11188583 C 1 2 3 2.772496398243 115.47666593 179.70369047 H 8 7 5 2.037420037027 121.56172426 179.95519021 H 10 3 2 2.057543322752 110.09037372 299.92066407 H 10 3 2 2.049066293544 108.28584667 180.30181789 H 10 3 2 2.057664013926 110.03253754 60.46303660 H 13 7 5 2.056854730233 110.22628474 61.47243654 H 13 7 5 2.056349398273 110.18390390 300.46109477 H 13 7 5 2.054865881096 108.02046421 180.95370785 H 14 1 2 2.057449943466 110.14517875 61.29531572 H 14 1 2 2.057168959190 109.88399484 300.97263386 H 14 1 2 2.047000396778 108.19569222 181.23225459 Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no 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 ... 34032 la=0 lb=0: 3957 shell pairs la=1 lb=0: 4381 shell pairs la=1 lb=1: 1228 shell pairs la=2 lb=0: 2318 shell pairs la=2 lb=1: 1293 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 = 24.81 MB left = 4071.19 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= 929.622853411093 Eh Diagonalization of the overlap matrix: Smallest eigenvalue ... 3.855e-05 Time for diagonalization ... 0.039 sec Threshold for overlap eigenvalues ... 1.000e-07 Number of eigenvalues below threshold ... 0 Time for construction of square roots ... 0.039 sec Total time needed ... 0.091 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 ... 116082 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 ... 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 ... 32429 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 ... 71223 Total number of batches ... 568 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 1.8 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_smd_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 ... 78.3550 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 SMD-CDS solvent descriptors: Soln ... 1.3328 Soln25 ... 1.3323 Sola ... 0.0000 Solb ... 0.0000 Solg ... 0.0000 Solc ... 0.0000 Solh ... 0.0000 Radii: Scheme ... Element-dependent radii Radius for N used is 3.5716 Bohr (= 1.8900 Ang.) Radius for C used is 3.4960 Bohr (= 1.8500 Ang.) Radius for O used is 2.8724 Bohr (= 1.5200 Ang.) Radius for H used is 2.2677 Bohr (= 1.2000 Ang.) Calculating surface ... done! ( 0.0s) Cavity surface points ... 1798 Cavity Volume ... 1248.8142 Cavity Surface-area ... 733.1714 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 -680.2897257787218450 0.00e+00 1.75e-04 1.15e-03 9.13e-03 0.700 1.8 2 -680.2898774424087378 -1.52e-04 1.67e-04 1.05e-03 7.12e-03 0.700 1.1 ***Turning on AO-DIIS*** 3 -680.2899961952520016 -1.19e-04 1.38e-04 8.74e-04 5.29e-03 0.700 1.3 4 -680.2900836558829951 -8.75e-05 3.52e-04 2.19e-03 3.80e-03 0.000 0.9 *** Initializing SOSCF *** ---------------------------------------S-O-S-C-F-------------------------------------- Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec) -------------------------------------------------------------------------------------- 5 -680.2903016913074907 -2.18e-04 2.28e-05 1.31e-04 1.17e-04 1.4 *** Restarting incremental Fock matrix formation *** 6 -680.2903018483820006 -1.57e-07 1.82e-05 9.22e-05 2.12e-05 1.5 7 -680.2903018976875273 -4.93e-08 7.63e-06 3.67e-05 7.84e-06 1.1 8 -680.2903018839668903 1.37e-08 4.48e-06 2.68e-05 1.58e-05 1.0 9 -680.2903019038327557 -1.99e-08 2.04e-06 2.47e-05 5.70e-07 1.3 *** Gradient check signals convergence *** ***************************************************** * SUCCESS * * SCF CONVERGED AFTER 9 CYCLES * ***************************************************** Recomputing exchange energy using gridx3 ... done ( 1.842 sec) Old exchange energy : -17.614122110 Eh New exchange energy : -17.614124914 Eh Exchange energy change after final integration : -0.000002804 Eh Total energy after final integration : -680.290304702 Eh SMD CDS free energy correction energy : 5.17961 Kcal/mol Total Energy after SMD CDS correction = -680.282050475 Eh **** ENERGY FILE WAS UPDATED (caffeine_opt_smd_wat.en.tmp) **** ---------------- TOTAL SCF ENERGY ---------------- Total Energy : -680.28205047512085 Eh -18511.41570 eV Components: Nuclear Repulsion : 929.62285341109293 Eh 25296.32388 eV Electronic Energy : -1609.87751780392841 Eh -43806.99436 eV One Electron Energy: -2769.96332582220975 Eh -75374.53406 eV Two Electron Energy: 1160.08580801828134 Eh 31567.53970 eV CPCM Dielectric : -0.03563750520922 Eh -0.96975 eV SMD CDS (Gcds) : 0.00825422727081 Eh 0.22461 eV Virial components: Potential Energy : -1357.60264090213150 Eh -36942.24597 eV Kinetic Energy : 677.32059042701053 Eh 18430.83027 eV Virial Ratio : 2.00437231658090 DFT components: N(Alpha) : 51.000057976195 electrons N(Beta) : 51.000057976195 electrons N(Total) : 102.000115952390 electrons E(X) : -70.079845236528 Eh E(C) : -4.158356421254 Eh E(XC) : -74.238201657783 Eh CPCM Solvation Model Properties: Surface-charge : -0.04940506158846 Corrected charge : -0.00000000000000 Outlying charge corr. : 0.00016513209868 Eh 0.00449 eV Free-energy (cav+disp) : 0.00825422727081 Eh 0.22461 eV --------------- SCF CONVERGENCE --------------- Last Energy change ... 1.9866e-08 Tolerance : 1.0000e-08 Last MAX-Density change ... 2.4730e-05 Tolerance : 1.0000e-07 Last RMS-Density change ... 2.0396e-06 Tolerance : 5.0000e-09 Last DIIS Error ... 1.1734e-04 Tolerance : 5.0000e-07 Last Orbital Gradient ... 5.6951e-07 Tolerance : 1.0000e-05 Last Orbital Rotation ... 2.1565e-06 Tolerance : 1.0000e-05 Total SCF time: 0 days 0 hours 0 min 14 sec Finished LeanSCF after 15.0 sec Maximum memory used throughout the entire LEANSCF-calculation: 54.0 MB ------------------------- -------------------- FINAL SINGLE POINT ENERGY -680.282050475121 ------------------------- -------------------- Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no 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 ( 5.4 sec) XC gradient ... done ( 0.8 sec) CPCM gradient ... done ( 0.8 sec) SMD gradient ... done ( 0.0 sec) ------------------ CARTESIAN GRADIENT ------------------ 1 N : 0.000221272 0.000369029 0.000216004 2 C : -0.000144282 -0.000041488 0.000093491 3 N : 0.000276697 -0.000080458 -0.000228961 4 C : 0.000250813 -0.000496049 0.000029257 5 C : -0.000707366 0.000220080 0.000059705 6 C : -0.000112512 -0.000087381 0.000128765 7 N : 0.000710770 -0.000134872 0.000028616 8 C : -0.000272866 -0.000834077 -0.000133016 9 N : 0.000363700 0.000456458 -0.000011080 10 C : -0.000127104 -0.000661916 0.000179452 11 O : -0.000253384 0.000072172 -0.000055658 12 O : -0.000043300 -0.000004613 -0.000071932 13 C : -0.000301992 0.000570725 0.000041570 14 C : 0.000305873 0.000583139 -0.000262767 15 H : -0.000000333 0.000408419 0.000033766 16 H : -0.000073863 0.000068719 -0.000018876 17 H : -0.000017558 0.000099647 -0.000173393 18 H : 0.000110865 0.000318131 0.000034491 19 H : -0.000002175 -0.000147042 -0.000070759 20 H : 0.000099178 -0.000142377 0.000003472 21 H : 0.000035635 -0.000052134 -0.000012987 22 H : -0.000084342 -0.000209145 0.000064965 23 H : -0.000157402 -0.000208439 0.000073191 24 H : -0.000076322 -0.000066528 0.000052685 Difference to translation invariance: : 0.0000000000 -0.0000000000 -0.0000000000 Difference to rotation invariance: : -0.0001820910 -0.0002932532 -0.0005460123 Norm of the Cartesian gradient ... 0.0022302111 RMS gradient ... 0.0002628329 MAX gradient ... 0.0008340774 ------- TIMINGS ------- Total SCF gradient time .... 7.621 sec Densities .... 0.005 sec ( 0.1%) One electron gradient .... 0.092 sec ( 1.2%) RI-J Coulomb gradient .... 0.505 sec ( 6.6%) COSX gradient .... 5.427 sec ( 71.2%) XC gradient .... 0.766 sec ( 10.0%) CPCM gradient .... 0.812 sec ( 10.7%) A-Matrix (El+Nuc) .... 0.005 sec ( 0.1%) Potential .... 0.807 sec ( 10.6%) SMD gradient .... 0.009 sec ( 0.1%) 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 .... -680.282050475 Eh Current gradient norm .... 0.002230211 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 .... 0.998888334 Lowest eigenvalues of augmented Hessian: -0.000012876 0.000553914 0.002044731 0.005743983 0.013874676 Length of the computed step .... 0.047191573 The final length of the internal step .... 0.047191573 Converting the step to Cartesian space: Initial RMS(Int)= 0.0043260444 Transforming coordinates: Iter 0: RMS(Cart)= 0.0076600951 RMS(Int)= 0.5754916587 done Storing new coordinates .... done The predicted energy change is .... -0.000006452 Previously predicted energy change .... -0.000016109 Actually observed energy change .... -0.000021254 Ratio of predicted to observed change .... 1.319361350 New trust radius .... 0.466666667 .--------------------. ----------------------|Geometry convergence|------------------------- Item value Tolerance Converged --------------------------------------------------------------------- Energy change -0.0000212538 0.0000050000 NO RMS gradient 0.0001323797 0.0001000000 NO MAX gradient 0.0005045783 0.0003000000 NO RMS step 0.0043260444 0.0020000000 NO MAX step 0.0199311690 0.0040000000 NO ------------------------------------------------------------------------- ........................................................ Max(Bonds) 0.0005 Max(Angles) 0.10 Max(Dihed) 1.14 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) 1.3951 0.000107 -0.0001 1.3949 2. B(N 2,C 1) 1.3745 -0.000035 0.0001 1.3746 3. B(C 3,N 0) 1.4084 -0.000224 0.0002 1.4086 4. B(C 4,C 3) 1.4200 0.000035 0.0000 1.4200 5. B(C 5,C 4) 1.3796 -0.000001 -0.0001 1.3795 6. B(C 5,N 2) 1.3720 0.000083 -0.0001 1.3720 7. B(N 6,C 4) 1.3859 -0.000463 0.0003 1.3862 8. B(C 7,N 6) 1.3433 0.000183 -0.0001 1.3432 9. B(N 8,C 7) 1.3325 -0.000084 0.0000 1.3325 10. B(N 8,C 5) 1.3532 -0.000239 0.0002 1.3534 11. B(C 9,N 2) 1.4643 0.000160 -0.0003 1.4640 12. B(O 10,C 1) 1.2312 -0.000253 0.0001 1.2313 13. B(O 11,C 3) 1.2345 -0.000006 -0.0000 1.2345 14. B(C 12,N 6) 1.4589 0.000269 -0.0005 1.4584 15. B(C 13,N 0) 1.4671 0.000046 -0.0002 1.4670 16. B(H 14,C 7) 1.0782 -0.000037 0.0000 1.0782 17. B(H 15,C 9) 1.0888 -0.000029 0.0001 1.0889 18. B(H 16,C 9) 1.0843 -0.000037 0.0001 1.0844 19. B(H 17,C 9) 1.0889 -0.000018 -0.0000 1.0889 20. B(H 18,C 12) 1.0884 -0.000030 -0.0000 1.0884 21. B(H 19,C 12) 1.0882 -0.000034 0.0002 1.0883 22. B(H 20,C 12) 1.0874 -0.000024 0.0000 1.0874 23. B(H 21,C 13) 1.0888 -0.000062 0.0001 1.0889 24. B(H 22,C 13) 1.0886 0.000013 -0.0001 1.0885 25. B(H 23,C 13) 1.0832 -0.000039 0.0001 1.0833 26. A(C 3,N 0,C 13) 118.69 0.000176 -0.05 118.64 27. A(C 1,N 0,C 13) 115.48 0.000095 -0.00 115.47 28. A(C 1,N 0,C 3) 125.83 -0.000271 0.04 125.87 29. A(N 0,C 1,N 2) 118.16 0.000228 -0.05 118.11 30. A(N 0,C 1,O 10) 120.72 -0.000071 0.02 120.75 31. A(N 2,C 1,O 10) 121.12 -0.000158 0.03 121.14 32. A(C 1,N 2,C 9) 118.41 0.000084 0.00 118.41 33. A(C 1,N 2,C 5) 119.40 -0.000125 0.02 119.42 34. A(C 5,N 2,C 9) 122.19 0.000042 0.00 122.19 35. A(N 0,C 3,C 4) 112.15 0.000246 -0.03 112.12 36. A(N 0,C 3,O 11) 121.54 -0.000075 0.01 121.55 37. A(C 4,C 3,O 11) 126.31 -0.000171 0.03 126.33 38. A(C 3,C 4,N 6) 131.84 0.000027 -0.01 131.83 39. A(C 3,C 4,C 5) 123.01 -0.000103 0.00 123.02 40. A(C 5,C 4,N 6) 105.15 0.000077 0.00 105.15 41. A(N 2,C 5,C 4) 121.45 0.000025 0.00 121.45 42. A(C 4,C 5,N 8) 111.52 -0.000063 0.00 111.52 43. A(N 2,C 5,N 8) 127.04 0.000038 -0.00 127.03 44. A(C 7,N 6,C 12) 126.18 -0.000048 0.03 126.21 45. A(C 4,N 6,C 12) 127.96 -0.000012 -0.02 127.94 46. A(C 4,N 6,C 7) 105.86 0.000061 -0.02 105.85 47. A(N 8,C 7,H 14) 124.80 0.000505 -0.08 124.72 48. A(N 6,C 7,H 14) 121.56 -0.000316 0.06 121.62 49. A(N 6,C 7,N 8) 113.64 -0.000188 0.02 113.66 50. A(C 5,N 8,C 7) 103.83 0.000114 -0.01 103.82 51. A(H 15,C 9,H 17) 109.31 0.000175 -0.03 109.28 52. A(N 2,C 9,H 17) 110.03 -0.000419 0.10 110.13 53. A(H 15,C 9,H 16) 109.45 -0.000001 0.01 109.46 54. A(N 2,C 9,H 16) 108.29 -0.000012 -0.01 108.28 55. A(H 16,C 9,H 17) 109.66 0.000314 -0.10 109.55 56. A(N 2,C 9,H 15) 110.09 -0.000056 0.03 110.12 57. A(H 19,C 12,H 20) 109.44 0.000112 -0.03 109.41 58. A(H 18,C 12,H 20) 109.40 0.000076 -0.02 109.39 59. A(N 6,C 12,H 20) 108.02 -0.000035 0.03 108.05 60. A(H 18,C 12,H 19) 109.54 0.000188 -0.06 109.48 61. A(N 6,C 12,H 19) 110.18 -0.000203 0.07 110.26 62. A(N 6,C 12,H 18) 110.23 -0.000138 0.01 110.24 63. A(H 21,C 13,H 23) 109.73 0.000223 -0.09 109.63 64. A(N 0,C 13,H 23) 108.20 -0.000003 -0.01 108.18 65. A(H 21,C 13,H 22) 109.18 0.000163 -0.01 109.17 66. A(N 0,C 13,H 22) 109.88 -0.000382 0.07 109.95 67. A(H 22,C 13,H 23) 109.69 0.000162 -0.03 109.66 68. A(N 0,C 13,H 21) 110.15 -0.000164 0.07 110.22 69. D(N 2,C 1,N 0,C 13) 179.70 0.000020 -0.13 179.57 70. D(O 10,C 1,N 0,C 3) 179.34 -0.000057 -0.03 179.31 71. D(O 10,C 1,N 0,C 13) -0.30 -0.000014 -0.01 -0.31 72. D(N 2,C 1,N 0,C 3) -0.66 -0.000023 -0.15 -0.81 73. D(C 5,N 2,C 1,O 10) -179.86 0.000030 0.06 -179.80 74. D(C 5,N 2,C 1,N 0) 0.14 -0.000004 0.18 0.32 75. D(C 9,N 2,C 1,N 0) -179.66 0.000036 -0.26 -179.92 76. D(C 9,N 2,C 1,O 10) 0.35 0.000070 -0.38 -0.04 77. D(O 11,C 3,N 0,C 13) 0.45 0.000013 -0.04 0.40 78. D(O 11,C 3,N 0,C 1) -179.18 0.000058 -0.02 -179.20 79. D(C 4,C 3,N 0,C 1) 0.76 0.000026 0.07 0.83 80. D(C 4,C 3,N 0,C 13) -179.61 -0.000019 0.05 -179.57 81. D(N 6,C 4,C 3,N 0) 179.94 -0.000001 0.00 179.94 82. D(C 5,C 4,C 3,O 11) 179.54 -0.000037 0.07 179.60 83. D(C 5,C 4,C 3,N 0) -0.40 -0.000003 -0.03 -0.43 84. D(N 6,C 4,C 3,O 11) -0.13 -0.000035 0.10 -0.03 85. D(N 8,C 5,C 4,N 6) -0.04 -0.000003 -0.03 -0.08 86. D(N 8,C 5,C 4,C 3) -179.79 -0.000001 -0.01 -179.79 87. D(N 2,C 5,C 4,C 3) -0.03 -0.000025 0.08 0.04 88. D(N 8,C 5,N 2,C 9) -0.32 -0.000042 0.41 0.09 89. D(N 2,C 5,C 4,N 6) 179.71 -0.000027 0.05 179.76 90. D(N 8,C 5,N 2,C 1) 179.89 -0.000001 -0.05 179.84 91. D(C 4,C 5,N 2,C 9) 179.97 -0.000014 0.31 180.28 92. D(C 4,C 5,N 2,C 1) 0.18 0.000028 -0.15 0.03 93. D(C 12,N 6,C 4,C 5) -179.60 0.000015 -0.17 -179.77 94. D(C 12,N 6,C 4,C 3) 0.11 0.000012 -0.20 -0.09 95. D(C 7,N 6,C 4,C 5) 0.01 -0.000003 0.05 0.06 96. D(C 7,N 6,C 4,C 3) 179.72 -0.000006 0.02 179.74 97. D(H 14,C 7,N 6,C 4) 179.96 -0.000005 -0.01 179.95 98. D(N 8,C 7,N 6,C 12) 179.64 -0.000009 0.17 179.82 99. D(N 8,C 7,N 6,C 4) 0.03 0.000009 -0.04 -0.02 100. D(H 14,C 7,N 6,C 12) -0.43 -0.000022 0.21 -0.22 101. D(C 5,N 8,C 7,H 14) -179.98 0.000004 -0.02 -179.99 102. D(C 5,N 8,C 7,N 6) -0.05 -0.000010 0.02 -0.03 103. D(C 7,N 8,C 5,C 4) 0.06 0.000007 0.01 0.07 104. D(C 7,N 8,C 5,N 2) -179.68 0.000034 -0.08 -179.75 105. D(H 17,C 9,N 2,C 1) 60.46 -0.000103 -0.02 60.45 106. D(H 16,C 9,N 2,C 5) 0.51 0.000067 -0.55 -0.04 107. D(H 16,C 9,N 2,C 1) -179.70 0.000025 -0.09 -179.79 108. D(H 15,C 9,N 2,C 5) 120.13 0.000025 -0.52 119.61 109. D(H 15,C 9,N 2,C 1) -60.08 -0.000017 -0.06 -60.14 110. D(H 20,C 12,N 6,C 4) -179.05 0.000025 -0.88 -179.93 111. D(H 19,C 12,N 6,C 7) 120.93 0.000043 -1.12 119.81 112. D(H 19,C 12,N 6,C 4) -59.54 0.000022 -0.86 -60.40 113. D(H 18,C 12,N 6,C 7) -118.06 0.000056 -1.14 -119.20 114. D(H 18,C 12,N 6,C 4) 61.47 0.000034 -0.88 60.59 115. D(H 23,C 13,N 0,C 1) -178.77 0.000044 0.41 -178.36 116. D(H 22,C 13,N 0,C 3) 121.31 0.000057 0.43 121.73 117. D(H 22,C 13,N 0,C 1) -59.03 0.000016 0.41 -58.62 118. D(H 21,C 13,N 0,C 3) -118.37 -0.000088 0.51 -117.86 119. D(H 21,C 13,N 0,C 1) 61.30 -0.000129 0.49 61.78 ---------------------------------------------------------------------------- Geometry step timings: Preparation and reading OPT file: 0.000 s ( 0.638 %) Internal coordinates : 0.000 s ( 0.638 %) B/P matrices and projection : 0.002 s (39.256 %) Hessian update/contruction : 0.001 s (12.030 %) Making the step : 0.001 s (29.947 %) Converting the step to Cartesian: 0.000 s ( 3.337 %) Storing new data : 0.000 s ( 0.829 %) Checking convergence : 0.000 s ( 0.829 %) Final printing : 0.001 s (12.497 %) 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 : 27.549 s Time for complete geometry iter : 28.265 s ************************************************************* * GEOMETRY OPTIMIZATION CYCLE 17 * ************************************************************* --------------------------------- CARTESIAN COORDINATES (ANGSTROEM) --------------------------------- N 1.536977 0.645928 -0.056526 C 1.677523 -0.739273 -0.141731 N 0.541316 -1.510579 -0.081785 C 0.321411 1.346015 0.071578 C -0.795977 0.471483 0.126472 C -0.680610 -0.901122 0.051560 N -2.155191 0.714761 0.248478 C -2.745895 -0.491495 0.240094 N -1.889465 -1.505547 0.122614 C 0.681798 -2.965188 -0.168845 O 2.789875 -1.252691 -0.264910 O 0.288682 2.578907 0.125867 C -2.829096 2.003297 0.360126 C 2.786638 1.411898 -0.116876 H -3.815641 -0.597687 0.323029 H 1.145230 -3.240799 -1.114852 H -0.306902 -3.406522 -0.108737 H 1.295298 -3.332250 0.652433 H -2.632767 2.608598 -0.522885 H -2.485425 2.532687 1.246771 H -3.897687 1.818763 0.440940 H 3.284686 1.244946 -1.070684 H 3.449230 1.106018 0.690786 H 2.544591 2.462550 -0.011618 ---------------------------- CARTESIAN COORDINATES (A.U.) ---------------------------- NO LB ZA FRAG MASS X Y Z 0 N 7.0000 0 14.007 2.904465 1.220627 -0.106818 1 C 6.0000 0 12.011 3.170060 -1.397023 -0.267833 2 N 7.0000 0 14.007 1.022939 -2.854581 -0.154552 3 C 6.0000 0 12.011 0.607379 2.543600 0.135263 4 C 6.0000 0 12.011 -1.504178 0.890975 0.238998 5 C 6.0000 0 12.011 -1.286166 -1.702873 0.097434 6 N 7.0000 0 14.007 -4.072721 1.350703 0.469556 7 C 6.0000 0 12.011 -5.188990 -0.928791 0.453713 8 N 7.0000 0 14.007 -3.570571 -2.845072 0.231706 9 C 6.0000 0 12.011 1.288411 -5.603393 -0.319070 10 O 8.0000 0 15.999 5.272099 -2.367242 -0.500608 11 O 8.0000 0 15.999 0.545530 4.873427 0.237854 12 C 6.0000 0 12.011 -5.346217 3.785682 0.680539 13 C 6.0000 0 12.011 5.265982 2.668101 -0.220864 14 H 1.0000 0 1.008 -7.210516 -1.129465 0.610437 15 H 1.0000 0 1.008 2.164171 -6.124223 -2.106764 16 H 1.0000 0 1.008 -0.579961 -6.437394 -0.205483 17 H 1.0000 0 1.008 2.447759 -6.297039 1.232920 18 H 1.0000 0 1.008 -4.975208 4.929536 -0.988109 19 H 1.0000 0 1.008 -4.696772 4.786085 2.356055 20 H 1.0000 0 1.008 -7.365562 3.436965 0.833256 21 H 1.0000 0 1.008 6.207156 2.352607 -2.023299 22 H 1.0000 0 1.008 6.518101 2.090071 1.305396 23 H 1.0000 0 1.008 4.808580 4.653544 -0.021954 -------------------------------- INTERNAL COORDINATES (ANGSTROEM) -------------------------------- N 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 1.394917042026 0.00000000 0.00000000 N 2 1 0 1.374581598667 118.11644588 0.00000000 C 1 2 3 1.408592596678 125.87750253 359.19275781 C 4 1 2 1.419991199399 112.11613835 0.82714317 C 3 2 1 1.371977369536 119.41684335 0.32069997 N 5 4 1 1.386194005437 131.82818476 179.93893203 C 7 5 4 1.343151343598 105.84686833 179.73648748 N 8 7 5 1.332507911209 113.66171386 0.00000000 C 3 2 1 1.463967600048 118.39984207 180.07908507 O 2 1 3 1.231298751488 120.74391255 180.11609417 O 4 1 2 1.234519973581 121.54945465 180.79645226 C 7 5 4 1.458402051043 127.94379934 359.91045321 C 1 2 3 1.466971412503 115.47792233 179.57357970 H 8 7 5 1.078197615456 121.62207335 179.94755064 H 10 3 2 1.088880293780 110.12090573 299.86322325 H 10 3 2 1.084396866792 108.27610941 180.21402415 H 10 3 2 1.088859135784 110.13078883 60.44668474 H 13 7 5 1.088413053552 110.23661517 60.58880543 H 13 7 5 1.088348849760 110.25592684 299.60012489 H 13 7 5 1.087414629238 108.04969179 180.07479719 H 14 1 2 1.088886453986 110.21933533 61.78394064 H 14 1 2 1.088535313918 109.95507182 301.38083605 H 14 1 2 1.083297962012 108.18430809 181.64402670 --------------------------- INTERNAL COORDINATES (A.U.) --------------------------- N 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 2.636011188970 0.00000000 0.00000000 N 2 1 0 2.597582770208 118.11644588 0.00000000 C 1 2 3 2.661854241990 125.87750253 359.19275781 C 4 1 2 2.683394479442 112.11613835 0.82714317 C 3 2 1 2.592661490362 119.41684335 0.32069997 N 5 4 1 2.619527038760 131.82818476 179.93893203 C 7 5 4 2.538188195809 105.84686833 179.73648748 N 8 7 5 2.518075023469 113.66171386 0.00000000 C 3 2 1 2.766497833025 118.39984207 180.07908507 O 2 1 3 2.326817429351 120.74391255 180.11609417 O 4 1 2 2.332904656925 121.54945465 180.79645226 C 7 5 4 2.755980469619 127.94379934 359.91045321 C 1 2 3 2.772174215923 115.47792233 179.57357970 H 8 7 5 2.037498211458 121.62207335 179.94755064 H 10 3 2 2.057685547867 110.12090573 299.86322325 H 10 3 2 2.049213098720 108.27610941 180.21402415 H 10 3 2 2.057645565051 110.13078883 60.44668474 H 13 7 5 2.056802591799 110.23661517 60.58880543 H 13 7 5 2.056681264215 110.25592684 299.60012489 H 13 7 5 2.054915843279 108.04969179 180.07479719 H 14 1 2 2.057697188971 110.21933533 61.78394064 H 14 1 2 2.057033630406 109.95507182 301.38083605 H 14 1 2 2.047136469638 108.18430809 181.64402670 Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no 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 ... 34032 la=0 lb=0: 3957 shell pairs la=1 lb=0: 4381 shell pairs la=1 lb=1: 1228 shell pairs la=2 lb=0: 2318 shell pairs la=2 lb=1: 1293 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 = 24.81 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= 929.619755488920 Eh Diagonalization of the overlap matrix: Smallest eigenvalue ... 3.852e-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 ... 116086 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 ... 32428 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 ... 71223 Total number of batches ... 568 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_smd_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 ... 78.3550 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 SMD-CDS solvent descriptors: Soln ... 1.3328 Soln25 ... 1.3323 Sola ... 0.0000 Solb ... 0.0000 Solg ... 0.0000 Solc ... 0.0000 Solh ... 0.0000 Radii: Scheme ... Element-dependent radii Radius for N used is 3.5716 Bohr (= 1.8900 Ang.) Radius for C used is 3.4960 Bohr (= 1.8500 Ang.) Radius for O used is 2.8724 Bohr (= 1.5200 Ang.) Radius for H used is 2.2677 Bohr (= 1.2000 Ang.) Calculating surface ... done! ( 0.0s) Cavity surface points ... 1797 Cavity Volume ... 1248.6021 Cavity Surface-area ... 733.0755 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 -680.2902164949139205 0.00e+00 7.03e-05 6.03e-04 4.83e-03 0.700 1.6 2 -680.2902393183874210 -2.28e-05 6.60e-05 5.65e-04 3.76e-03 0.700 1.3 ***Turning on AO-DIIS*** *** Initializing SOSCF *** ---------------------------------------S-O-S-C-F-------------------------------------- Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec) -------------------------------------------------------------------------------------- 3 -680.2902572056279951 -1.79e-05 1.81e-04 1.57e-03 2.80e-03 1.0 *** Restarting incremental Fock matrix formation *** 4 -680.2903029076005623 -4.57e-05 2.95e-05 1.98e-04 5.87e-05 1.8 5 -680.2903031383984853 -2.31e-07 1.72e-05 9.75e-05 3.64e-05 1.4 6 -680.2903031152857238 2.31e-08 1.09e-05 5.92e-05 4.34e-05 1.0 7 -680.2903031861037562 -7.08e-08 2.20e-06 1.77e-05 3.55e-06 1.3 8 -680.2903032053498009 -1.92e-08 1.64e-06 1.30e-05 5.68e-06 0.9 9 -680.2903031927407937 1.26e-08 2.29e-06 2.19e-05 8.75e-07 1.2 *** Gradient check signals convergence *** ***************************************************** * SUCCESS * * SCF CONVERGED AFTER 9 CYCLES * ***************************************************** Recomputing exchange energy using gridx3 ... done ( 1.879 sec) Old exchange energy : -17.614079230 Eh New exchange energy : -17.614081768 Eh Exchange energy change after final integration : -0.000002538 Eh Total energy after final integration : -680.290305741 Eh SMD CDS free energy correction energy : 5.17484 Kcal/mol Total Energy after SMD CDS correction = -680.282059116 Eh **** ENERGY FILE WAS UPDATED (caffeine_opt_smd_wat.en.tmp) **** ---------------- TOTAL SCF ENERGY ---------------- Total Energy : -680.28205911619261 Eh -18511.41593 eV Components: Nuclear Repulsion : 929.61975548891996 Eh 25296.23958 eV Electronic Energy : -1609.87443068464631 Eh -43806.91036 eV One Electron Energy: -2769.95431692380862 Eh -75374.28892 eV Two Electron Energy: 1160.07988623916231 Eh 31567.37856 eV CPCM Dielectric : -0.03562800720062 Eh -0.96949 eV SMD CDS (Gcds) : 0.00824662459350 Eh 0.22440 eV Virial components: Potential Energy : -1357.60172064209701 Eh -36942.22092 eV Kinetic Energy : 677.31966152590451 Eh 18430.80499 eV Virial Ratio : 2.00437370677180 DFT components: N(Alpha) : 51.000058245021 electrons N(Beta) : 51.000058245021 electrons N(Total) : 102.000116490041 electrons E(X) : -70.079709722185 Eh E(C) : -4.158353687465 Eh E(XC) : -74.238063409650 Eh CPCM Solvation Model Properties: Surface-charge : -0.04941219911904 Corrected charge : -0.00000000000000 Outlying charge corr. : 0.00016518010815 Eh 0.00449 eV Free-energy (cav+disp) : 0.00824662459350 Eh 0.22440 eV --------------- SCF CONVERGENCE --------------- Last Energy change ... -1.2609e-08 Tolerance : 1.0000e-08 Last MAX-Density change ... 2.1929e-05 Tolerance : 1.0000e-07 Last RMS-Density change ... 2.2904e-06 Tolerance : 5.0000e-09 Last DIIS Error ... 2.7980e-03 Tolerance : 5.0000e-07 Last Orbital Gradient ... 8.7483e-07 Tolerance : 1.0000e-05 Last Orbital Rotation ... 2.2503e-06 Tolerance : 1.0000e-05 Total SCF time: 0 days 0 hours 0 min 15 sec Finished LeanSCF after 15.4 sec Maximum memory used throughout the entire LEANSCF-calculation: 54.1 MB ------------------------- -------------------- FINAL SINGLE POINT ENERGY -680.282059116193 ------------------------- -------------------- Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no 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 ( 5.5 sec) XC gradient ... done ( 0.8 sec) CPCM gradient ... done ( 0.7 sec) SMD gradient ... done ( 0.0 sec) ------------------ CARTESIAN GRADIENT ------------------ 1 N : -0.000029469 0.000148112 0.000234408 2 C : -0.000097890 0.000003469 -0.000189726 3 N : 0.000058391 -0.000043788 -0.000018924 4 C : 0.000271849 -0.000330924 -0.000175097 5 C : -0.000501687 0.000044166 0.000126848 6 C : -0.000029659 0.000000877 -0.000006165 7 N : 0.000345550 0.000062180 0.000009828 8 C : -0.000121087 -0.000599445 -0.000065983 9 N : 0.000191062 0.000290920 0.000014771 10 C : 0.000012275 -0.000272331 0.000118367 11 O : 0.000003251 -0.000018153 0.000063001 12 O : -0.000019295 0.000104141 0.000022561 13 C : -0.000099490 0.000202245 0.000001777 14 C : 0.000134219 0.000251970 -0.000108249 15 H : -0.000011606 0.000262377 0.000023125 16 H : -0.000039426 0.000033011 -0.000009830 17 H : -0.000038766 0.000077434 -0.000076190 18 H : 0.000043759 0.000107763 -0.000008208 19 H : 0.000015203 -0.000059794 -0.000028173 20 H : 0.000037257 -0.000055738 0.000008884 21 H : 0.000016797 -0.000010940 -0.000014690 22 H : -0.000021854 -0.000072870 0.000037078 23 H : -0.000061415 -0.000091526 0.000029465 24 H : -0.000057968 -0.000033156 0.000011122 Difference to translation invariance: : 0.0000000000 -0.0000000000 -0.0000000000 Difference to rotation invariance: : -0.0001768719 -0.0002878587 -0.0005335098 Norm of the Cartesian gradient ... 0.0012723668 RMS gradient ... 0.0001499499 MAX gradient ... 0.0005994451 ------- TIMINGS ------- Total SCF gradient time .... 7.604 sec Densities .... 0.004 sec ( 0.1%) One electron gradient .... 0.093 sec ( 1.2%) RI-J Coulomb gradient .... 0.417 sec ( 5.5%) COSX gradient .... 5.539 sec ( 72.8%) XC gradient .... 0.791 sec ( 10.4%) CPCM gradient .... 0.748 sec ( 9.8%) A-Matrix (El+Nuc) .... 0.005 sec ( 0.1%) Potential .... 0.743 sec ( 9.8%) SMD gradient .... 0.004 sec ( 0.0%) 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 .... -680.282059116 Eh Current gradient norm .... 0.001272367 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 .... 0.999870209 Lowest eigenvalues of augmented Hessian: -0.000003270 0.000548529 0.002132464 0.005819303 0.013578991 Length of the computed step .... 0.016113111 The final length of the internal step .... 0.016113111 Converting the step to Cartesian space: Initial RMS(Int)= 0.0014770865 Transforming coordinates: Iter 0: RMS(Cart)= 0.0025674226 RMS(Int)= 0.8142747728 done Storing new coordinates .... done The predicted energy change is .... -0.000001636 Previously predicted energy change .... -0.000006452 Actually observed energy change .... -0.000008641 Ratio of predicted to observed change .... 1.339203689 New trust radius .... 0.466666667 .--------------------. ----------------------|Geometry convergence|------------------------- Item value Tolerance Converged --------------------------------------------------------------------- Energy change -0.0000086411 0.0000050000 NO RMS gradient 0.0000686101 0.0001000000 YES MAX gradient 0.0003179270 0.0003000000 NO RMS step 0.0014770865 0.0020000000 YES MAX step 0.0061053934 0.0040000000 NO ------------------------------------------------------------------------- ........................................................ Max(Bonds) 0.0004 Max(Angles) 0.09 Max(Dihed) 0.35 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) 1.3949 0.000055 -0.0001 1.3948 2. B(N 2,C 1) 1.3746 0.000012 0.0000 1.3746 3. B(C 3,N 0) 1.4086 -0.000193 0.0003 1.4089 4. B(C 4,C 3) 1.4200 0.000067 -0.0001 1.4199 5. B(C 5,C 4) 1.3795 -0.000047 0.0000 1.3795 6. B(C 5,N 2) 1.3720 0.000054 -0.0001 1.3719 7. B(N 6,C 4) 1.3862 -0.000281 0.0004 1.3866 8. B(C 7,N 6) 1.3432 0.000155 -0.0002 1.3429 9. B(N 8,C 7) 1.3325 -0.000077 0.0001 1.3326 10. B(N 8,C 5) 1.3534 -0.000126 0.0002 1.3536 11. B(C 9,N 2) 1.4640 0.000048 -0.0002 1.4638 12. B(O 10,C 1) 1.2313 0.000004 0.0000 1.2313 13. B(O 11,C 3) 1.2345 0.000106 -0.0001 1.2344 14. B(C 12,N 6) 1.4584 0.000070 -0.0003 1.4581 15. B(C 13,N 0) 1.4670 0.000025 -0.0001 1.4668 16. B(H 14,C 7) 1.0782 -0.000013 0.0000 1.0782 17. B(H 15,C 9) 1.0889 -0.000013 0.0000 1.0889 18. B(H 16,C 9) 1.0844 -0.000004 0.0000 1.0844 19. B(H 17,C 9) 1.0889 -0.000018 0.0000 1.0889 20. B(H 18,C 12) 1.0884 -0.000014 0.0000 1.0884 21. B(H 19,C 12) 1.0883 -0.000007 0.0000 1.0884 22. B(H 20,C 12) 1.0874 -0.000013 0.0000 1.0874 23. B(H 21,C 13) 1.0889 -0.000031 0.0001 1.0890 24. B(H 22,C 13) 1.0885 0.000006 -0.0000 1.0885 25. B(H 23,C 13) 1.0833 -0.000014 0.0000 1.0833 26. A(C 3,N 0,C 13) 118.64 -0.000020 -0.00 118.64 27. A(C 1,N 0,C 13) 115.48 0.000087 -0.02 115.45 28. A(C 1,N 0,C 3) 125.88 -0.000066 0.02 125.90 29. A(N 0,C 1,N 2) 118.12 0.000029 -0.01 118.10 30. A(N 0,C 1,O 10) 120.74 -0.000003 0.01 120.75 31. A(N 2,C 1,O 10) 121.14 -0.000027 0.01 121.15 32. A(C 1,N 2,C 9) 118.40 0.000035 -0.01 118.39 33. A(C 1,N 2,C 5) 119.42 -0.000034 0.01 119.43 34. A(C 5,N 2,C 9) 122.18 -0.000001 0.01 122.20 35. A(N 0,C 3,C 4) 112.12 0.000135 -0.03 112.08 36. A(N 0,C 3,O 11) 121.55 -0.000043 0.01 121.56 37. A(C 4,C 3,O 11) 126.33 -0.000092 0.02 126.36 38. A(C 3,C 4,N 6) 131.83 0.000023 -0.01 131.82 39. A(C 3,C 4,C 5) 123.02 -0.000103 0.02 123.04 40. A(C 5,C 4,N 6) 105.15 0.000080 -0.01 105.14 41. A(N 2,C 5,C 4) 121.45 0.000039 -0.01 121.44 42. A(C 4,C 5,N 8) 111.52 -0.000048 0.01 111.53 43. A(N 2,C 5,N 8) 127.03 0.000009 -0.00 127.03 44. A(C 7,N 6,C 12) 126.21 0.000025 0.00 126.21 45. A(C 4,N 6,C 12) 127.94 -0.000029 0.00 127.95 46. A(C 4,N 6,C 7) 105.85 0.000004 -0.01 105.84 47. A(N 8,C 7,H 14) 124.72 0.000318 -0.09 124.63 48. A(N 6,C 7,H 14) 121.62 -0.000208 0.07 121.69 49. A(N 6,C 7,N 8) 113.66 -0.000110 0.02 113.68 50. A(C 5,N 8,C 7) 103.82 0.000074 -0.01 103.80 51. A(H 15,C 9,H 17) 109.28 0.000060 -0.02 109.25 52. A(N 2,C 9,H 17) 110.13 -0.000110 0.05 110.18 53. A(H 15,C 9,H 16) 109.46 0.000017 0.01 109.47 54. A(N 2,C 9,H 16) 108.28 -0.000078 0.01 108.29 55. A(H 16,C 9,H 17) 109.55 0.000146 -0.07 109.48 56. A(N 2,C 9,H 15) 110.12 -0.000034 0.03 110.15 57. A(H 19,C 12,H 20) 109.41 0.000044 -0.02 109.39 58. A(H 18,C 12,H 20) 109.39 0.000031 -0.01 109.37 59. A(N 6,C 12,H 20) 108.05 -0.000001 0.01 108.06 60. A(H 18,C 12,H 19) 109.48 0.000079 -0.04 109.44 61. A(N 6,C 12,H 19) 110.26 -0.000082 0.03 110.29 62. A(N 6,C 12,H 18) 110.24 -0.000071 0.02 110.26 63. A(H 21,C 13,H 23) 109.63 0.000089 -0.06 109.58 64. A(N 0,C 13,H 23) 108.18 -0.000049 0.01 108.19 65. A(H 21,C 13,H 22) 109.17 0.000057 -0.01 109.16 66. A(N 0,C 13,H 22) 109.96 -0.000151 0.05 110.01 67. A(H 22,C 13,H 23) 109.66 0.000086 -0.03 109.63 68. A(N 0,C 13,H 21) 110.22 -0.000031 0.03 110.25 69. D(N 2,C 1,N 0,C 13) 179.57 -0.000025 -0.03 179.55 70. D(O 10,C 1,N 0,C 3) 179.31 0.000011 0.03 179.34 71. D(O 10,C 1,N 0,C 13) -0.31 0.000036 -0.05 -0.36 72. D(N 2,C 1,N 0,C 3) -0.81 -0.000051 0.06 -0.75 73. D(C 5,N 2,C 1,O 10) -179.80 -0.000043 0.05 -179.74 74. D(C 5,N 2,C 1,N 0) 0.32 0.000019 0.03 0.35 75. D(C 9,N 2,C 1,N 0) -179.92 0.000034 -0.12 -180.04 76. D(C 9,N 2,C 1,O 10) -0.04 -0.000028 -0.09 -0.13 77. D(O 11,C 3,N 0,C 13) 0.40 -0.000012 0.02 0.43 78. D(O 11,C 3,N 0,C 1) -179.20 0.000013 -0.07 -179.27 79. D(C 4,C 3,N 0,C 1) 0.83 0.000055 -0.10 0.73 80. D(C 4,C 3,N 0,C 13) -179.56 0.000029 -0.01 -179.58 81. D(N 6,C 4,C 3,N 0) 179.94 -0.000023 0.05 179.99 82. D(C 5,C 4,C 3,O 11) 179.60 0.000013 0.03 179.64 83. D(C 5,C 4,C 3,N 0) -0.43 -0.000031 0.07 -0.36 84. D(N 6,C 4,C 3,O 11) -0.03 0.000021 0.01 -0.02 85. D(N 8,C 5,C 4,N 6) -0.08 -0.000008 0.02 -0.06 86. D(N 8,C 5,C 4,C 3) -179.80 -0.000003 0.01 -179.79 87. D(N 2,C 5,C 4,C 3) 0.04 0.000004 0.01 0.05 88. D(N 8,C 5,N 2,C 9) 0.09 -0.000006 0.09 0.18 89. D(N 2,C 5,C 4,N 6) 179.76 -0.000002 0.03 179.78 90. D(N 8,C 5,N 2,C 1) 179.84 0.000010 -0.06 179.78 91. D(C 4,C 5,N 2,C 9) -179.72 -0.000013 0.09 -179.63 92. D(C 4,C 5,N 2,C 1) 0.03 0.000003 -0.06 -0.03 93. D(C 12,N 6,C 4,C 5) -179.77 0.000009 -0.07 -179.84 94. D(C 12,N 6,C 4,C 3) -0.09 0.000002 -0.05 -0.14 95. D(C 7,N 6,C 4,C 5) 0.05 0.000003 -0.01 0.04 96. D(C 7,N 6,C 4,C 3) 179.74 -0.000004 0.00 179.74 97. D(H 14,C 7,N 6,C 4) 179.95 -0.000008 0.02 179.96 98. D(N 8,C 7,N 6,C 12) 179.82 -0.000003 0.05 179.87 99. D(N 8,C 7,N 6,C 4) -0.01 0.000003 -0.00 -0.02 100. D(H 14,C 7,N 6,C 12) -0.22 -0.000014 0.07 -0.15 101. D(C 5,N 8,C 7,H 14) -179.99 0.000003 -0.00 -180.00 102. D(C 5,N 8,C 7,N 6) -0.03 -0.000008 0.02 -0.02 103. D(C 7,N 8,C 5,C 4) 0.07 0.000010 -0.02 0.04 104. D(C 7,N 8,C 5,N 2) -179.75 0.000003 -0.03 -179.78 105. D(H 17,C 9,N 2,C 1) 60.45 -0.000043 -0.06 60.39 106. D(H 16,C 9,N 2,C 5) -0.03 0.000037 -0.26 -0.29 107. D(H 16,C 9,N 2,C 1) -179.79 0.000022 -0.11 -179.89 108. D(H 15,C 9,N 2,C 5) 119.61 -0.000010 -0.22 119.39 109. D(H 15,C 9,N 2,C 1) -60.14 -0.000026 -0.07 -60.21 110. D(H 20,C 12,N 6,C 4) -179.93 -0.000003 -0.14 -180.06 111. D(H 19,C 12,N 6,C 7) 119.81 0.000010 -0.20 119.61 112. D(H 19,C 12,N 6,C 4) -60.40 0.000003 -0.13 -60.53 113. D(H 18,C 12,N 6,C 7) -119.20 0.000009 -0.21 -119.41 114. D(H 18,C 12,N 6,C 4) 60.59 0.000002 -0.14 60.45 115. D(H 23,C 13,N 0,C 1) -178.36 0.000010 0.30 -178.05 116. D(H 22,C 13,N 0,C 3) 121.73 0.000019 0.23 121.96 117. D(H 22,C 13,N 0,C 1) -58.62 -0.000004 0.31 -58.31 118. D(H 21,C 13,N 0,C 3) -117.86 -0.000026 0.27 -117.59 119. D(H 21,C 13,N 0,C 1) 61.78 -0.000050 0.35 62.13 ---------------------------------------------------------------------------- Geometry step timings: Preparation and reading OPT file: 0.000 s ( 0.627 %) Internal coordinates : 0.000 s ( 0.649 %) B/P matrices and projection : 0.002 s (37.327 %) Hessian update/contruction : 0.001 s (12.284 %) Making the step : 0.001 s (31.120 %) Converting the step to Cartesian: 0.000 s ( 3.049 %) Storing new data : 0.000 s ( 0.843 %) Checking convergence : 0.000 s ( 1.016 %) Final printing : 0.001 s (13.084 %) 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 : 27.656 s Time for complete geometry iter : 28.398 s ************************************************************* * GEOMETRY OPTIMIZATION CYCLE 18 * ************************************************************* --------------------------------- CARTESIAN COORDINATES (ANGSTROEM) --------------------------------- N 1.536917 0.645823 -0.056957 C 1.677681 -0.739322 -0.140782 N 0.541399 -1.510505 -0.080041 C 0.321318 1.346438 0.071625 C -0.795814 0.471671 0.126254 C -0.680547 -0.900993 0.052073 N -2.155478 0.714968 0.247769 C -2.745880 -0.491192 0.239509 N -1.889574 -1.505510 0.122570 C 0.681864 -2.964848 -0.168212 O 2.790044 -1.252777 -0.263892 O 0.288736 2.579246 0.125833 C -2.829335 2.003186 0.359937 C 2.786682 1.411356 -0.117449 H -3.815563 -0.598794 0.321776 H 1.143048 -3.240354 -1.115403 H -0.306481 -3.406653 -0.105374 H 1.297096 -3.333116 0.651266 H -2.630759 2.610411 -0.521279 H -2.488228 2.531474 1.248287 H -3.898224 1.818905 0.437656 H 3.282576 1.248566 -1.073210 H 3.451644 1.102925 0.687244 H 2.545478 2.461796 -0.007899 ---------------------------- CARTESIAN COORDINATES (A.U.) ---------------------------- NO LB ZA FRAG MASS X Y Z 0 N 7.0000 0 14.007 2.904352 1.220428 -0.107634 1 C 6.0000 0 12.011 3.170357 -1.397117 -0.266039 2 N 7.0000 0 14.007 1.023096 -2.854442 -0.151256 3 C 6.0000 0 12.011 0.607204 2.544399 0.135351 4 C 6.0000 0 12.011 -1.503870 0.891329 0.238585 5 C 6.0000 0 12.011 -1.286048 -1.702629 0.098403 6 N 7.0000 0 14.007 -4.073262 1.351093 0.468216 7 C 6.0000 0 12.011 -5.188962 -0.928219 0.452607 8 N 7.0000 0 14.007 -3.570778 -2.845001 0.231624 9 C 6.0000 0 12.011 1.288537 -5.602751 -0.317875 10 O 8.0000 0 15.999 5.272418 -2.367406 -0.498683 11 O 8.0000 0 15.999 0.545632 4.874069 0.237790 12 C 6.0000 0 12.011 -5.346668 3.785474 0.680182 13 C 6.0000 0 12.011 5.266066 2.667076 -0.221947 14 H 1.0000 0 1.008 -7.210369 -1.131556 0.608068 15 H 1.0000 0 1.008 2.160047 -6.123382 -2.107807 16 H 1.0000 0 1.008 -0.579166 -6.437642 -0.199128 17 H 1.0000 0 1.008 2.451156 -6.298677 1.230715 18 H 1.0000 0 1.008 -4.971414 4.932963 -0.985074 19 H 1.0000 0 1.008 -4.702069 4.783793 2.358920 20 H 1.0000 0 1.008 -7.366576 3.437232 0.827051 21 H 1.0000 0 1.008 6.203170 2.359447 -2.028074 22 H 1.0000 0 1.008 6.522662 2.084227 1.298703 23 H 1.0000 0 1.008 4.810257 4.652120 -0.014926 -------------------------------- INTERNAL COORDINATES (ANGSTROEM) -------------------------------- N 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 1.394800431384 0.00000000 0.00000000 N 2 1 0 1.374608487037 118.10297903 0.00000000 C 1 2 3 1.408926652609 125.90080217 359.25010624 C 4 1 2 1.419924098573 112.08364331 0.72605023 C 3 2 1 1.371901236373 119.42421402 0.35056039 N 5 4 1 1.386595012146 131.81661439 179.98329591 C 7 5 4 1.342931737117 105.84084920 179.74218254 N 8 7 5 1.332582170208 113.68311020 0.00000000 C 3 2 1 1.463768303301 118.38684938 179.96430046 O 2 1 3 1.231317369185 120.74973940 180.09228728 O 4 1 2 1.234429729912 121.56033073 180.72773931 C 7 5 4 1.458140064156 127.94586696 359.86002037 C 1 2 3 1.466837940513 115.45591792 179.54489388 H 8 7 5 1.078223666800 121.68958314 179.96413438 H 10 3 2 1.088928515240 110.14602391 299.78885749 H 10 3 2 1.084420231903 108.29067329 180.10589156 H 10 3 2 1.088887537943 110.17660578 60.38788678 H 13 7 5 1.088437405536 110.26009543 60.44662337 H 13 7 5 1.088396819665 110.28988852 299.46705551 H 13 7 5 1.087438933150 108.06127094 179.93915808 H 14 1 2 1.088986024021 110.25268801 62.13364867 H 14 1 2 1.088501316970 110.00637466 301.68735423 H 14 1 2 1.083330540758 108.19049939 181.94895493 --------------------------- INTERNAL COORDINATES (A.U.) --------------------------- N 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 2.635790826791 0.00000000 0.00000000 N 2 1 0 2.597633581864 118.10297903 0.00000000 C 1 2 3 2.662485516213 125.90080217 359.25010624 C 4 1 2 2.683267677258 112.08364331 0.72605023 C 3 2 1 2.592517619532 119.42421402 0.35056039 N 5 4 1 2.620284831617 131.81661439 179.98329591 C 7 5 4 2.537773199703 105.84084920 179.74218254 N 8 7 5 2.518215352639 113.68311020 0.00000000 C 3 2 1 2.766121216753 118.38684938 179.96430046 O 2 1 3 2.326852611700 120.74973940 180.09228728 O 4 1 2 2.332734121104 121.56033073 180.72773931 C 7 5 4 2.755485386153 127.94586696 359.86002037 C 1 2 3 2.771921990414 115.45591792 179.54489388 H 8 7 5 2.037547441365 121.68958314 179.96413438 H 10 3 2 2.057776673220 110.14602391 299.78885749 H 10 3 2 2.049257252380 108.29067329 180.10589156 H 10 3 2 2.057699237353 110.17660578 60.38788678 H 13 7 5 2.056848610378 110.26009543 60.44662337 H 13 7 5 2.056771914197 110.28988852 299.46705551 H 13 7 5 2.054961771017 108.06127094 179.93915808 H 14 1 2 2.057885349068 110.25268801 62.13364867 H 14 1 2 2.056969385486 110.00637466 301.68735423 H 14 1 2 2.047198034545 108.19049939 181.94895493 Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no 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 ... 15703 Total number of primitive shell pairs ... 58308 Primitive shell pairs kept ... 34027 la=0 lb=0: 3957 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: 1293 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= 929.606981052945 Eh Diagonalization of the overlap matrix: Smallest eigenvalue ... 3.853e-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 ... 116087 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 ... 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 ... 32428 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 ... 71223 Total number of batches ... 568 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_smd_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 ... 78.3550 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 SMD-CDS solvent descriptors: Soln ... 1.3328 Soln25 ... 1.3323 Sola ... 0.0000 Solb ... 0.0000 Solg ... 0.0000 Solc ... 0.0000 Solh ... 0.0000 Radii: Scheme ... Element-dependent radii Radius for N used is 3.5716 Bohr (= 1.8900 Ang.) Radius for C used is 3.4960 Bohr (= 1.8500 Ang.) Radius for O used is 2.8724 Bohr (= 1.5200 Ang.) Radius for H used is 2.2677 Bohr (= 1.2000 Ang.) Calculating surface ... done! ( 0.0s) Cavity surface points ... 1798 Cavity Volume ... 1248.5475 Cavity Surface-area ... 733.0642 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 -680.2902888139452671 0.00e+00 8.41e-05 5.47e-04 5.57e-05 2.0 *** Restarting incremental Fock matrix formation *** 2 -680.2902976361330047 -8.82e-06 3.58e-05 2.04e-04 7.56e-05 1.6 3 -680.2902984521593908 -8.16e-07 2.07e-05 1.40e-04 3.88e-05 1.2 4 -680.2902983473603626 1.05e-07 1.31e-05 9.31e-05 6.86e-05 1.1 5 -680.2902985153124291 -1.68e-07 2.51e-06 2.10e-05 4.10e-06 1.3 6 -680.2902984973376306 1.80e-08 1.70e-06 1.20e-05 7.85e-06 0.9 7 -680.2902985148790549 -1.75e-08 1.43e-06 1.09e-05 7.68e-07 1.2 *** Gradient check signals convergence *** ***************************************************** * SUCCESS * * SCF CONVERGED AFTER 7 CYCLES * ***************************************************** Recomputing exchange energy using gridx3 ... done ( 1.894 sec) Old exchange energy : -17.614045330 Eh New exchange energy : -17.614046192 Eh Exchange energy change after final integration : -0.000000862 Eh Total energy after final integration : -680.290299376 Eh SMD CDS free energy correction energy : 5.17062 Kcal/mol Total Energy after SMD CDS correction = -680.282059476 Eh **** ENERGY FILE WAS UPDATED (caffeine_opt_smd_wat.en.tmp) **** ---------------- TOTAL SCF ENERGY ---------------- Total Energy : -680.28205947600350 Eh -18511.41594 eV Components: Nuclear Repulsion : 929.60698105294489 Eh 25295.89197 eV Electronic Energy : -1609.86165831121980 Eh -43806.56281 eV One Electron Energy: -2769.92754857652290 Eh -75373.56051 eV Two Electron Energy: 1160.06589026530310 Eh 31566.99771 eV CPCM Dielectric : -0.03562125620519 Eh -0.96930 eV SMD CDS (Gcds) : 0.00823990006953 Eh 0.22422 eV Virial components: Potential Energy : -1357.60113019285882 Eh -36942.20486 eV Kinetic Energy : 677.31907071685521 Eh 18430.78892 eV Virial Ratio : 2.00437458339393 DFT components: N(Alpha) : 51.000058154522 electrons N(Beta) : 51.000058154522 electrons N(Total) : 102.000116309045 electrons E(X) : -70.079601026413 Eh E(C) : -4.158345595540 Eh E(XC) : -74.237946621953 Eh CPCM Solvation Model Properties: Surface-charge : -0.04941781941148 Corrected charge : -0.00000000000000 Outlying charge corr. : 0.00016521638576 Eh 0.00450 eV Free-energy (cav+disp) : 0.00823990006953 Eh 0.22422 eV --------------- SCF CONVERGENCE --------------- Last Energy change ... 1.7541e-08 Tolerance : 1.0000e-08 Last MAX-Density change ... 1.0948e-05 Tolerance : 1.0000e-07 Last RMS-Density change ... 1.4259e-06 Tolerance : 5.0000e-09 Last DIIS Error ... 1.2565e-03 Tolerance : 5.0000e-07 Last Orbital Gradient ... 7.6787e-07 Tolerance : 1.0000e-05 Last Orbital Rotation ... 3.2088e-06 Tolerance : 1.0000e-05 Total SCF time: 0 days 0 hours 0 min 12 sec Finished LeanSCF after 13.2 sec Maximum memory used throughout the entire LEANSCF-calculation: 54.2 MB ------------------------- -------------------- FINAL SINGLE POINT ENERGY -680.282059476003 ------------------------- -------------------- Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no 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 ( 0.7 sec) CPCM gradient ... done ( 0.8 sec) SMD gradient ... done ( 0.0 sec) ------------------ CARTESIAN GRADIENT ------------------ 1 N : -0.000099260 0.000011132 0.000080153 2 C : -0.000037847 0.000002093 -0.000127804 3 N : -0.000038705 0.000007356 0.000009231 4 C : 0.000154949 -0.000114359 -0.000089947 5 C : -0.000182501 -0.000006421 0.000032915 6 C : 0.000036967 0.000029056 0.000019455 7 N : 0.000046208 0.000092413 0.000026565 8 C : -0.000006245 -0.000259766 -0.000031796 9 N : 0.000019031 0.000102879 -0.000016740 10 C : 0.000052039 -0.000019910 0.000061771 11 O : 0.000062775 -0.000016732 0.000059127 12 O : -0.000044902 0.000092276 0.000020669 13 C : 0.000011791 -0.000010238 -0.000003257 14 C : 0.000045017 0.000004791 -0.000001135 15 H : -0.000012934 0.000105493 0.000008977 16 H : -0.000011216 -0.000002859 -0.000005526 17 H : -0.000019652 0.000034841 -0.000011048 18 H : 0.000007817 -0.000011414 -0.000016151 19 H : 0.000007287 -0.000000849 -0.000006444 20 H : 0.000005027 0.000002263 -0.000005302 21 H : 0.000001612 0.000010493 -0.000008077 22 H : 0.000012959 -0.000004034 0.000007359 23 H : 0.000010196 -0.000019281 0.000003780 24 H : -0.000020410 -0.000029223 -0.000006775 Difference to translation invariance: : 0.0000000000 -0.0000000000 -0.0000000000 Difference to rotation invariance: : -0.0001736436 -0.0002898797 -0.0005337547 Norm of the Cartesian gradient ... 0.0005031260 RMS gradient ... 0.0000592940 MAX gradient ... 0.0002597656 ------- TIMINGS ------- Total SCF gradient time .... 7.822 sec Densities .... 0.004 sec ( 0.1%) One electron gradient .... 0.093 sec ( 1.2%) RI-J Coulomb gradient .... 0.438 sec ( 5.6%) COSX gradient .... 5.693 sec ( 72.8%) XC gradient .... 0.750 sec ( 9.6%) CPCM gradient .... 0.833 sec ( 10.7%) A-Matrix (El+Nuc) .... 0.005 sec ( 0.1%) Potential .... 0.829 sec ( 10.6%) SMD gradient .... 0.003 sec ( 0.0%) 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 .... -680.282059476 Eh Current gradient norm .... 0.000503126 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 .... 0.999832674 Lowest eigenvalues of augmented Hessian: -0.000000667 0.000593276 0.002126460 0.005809029 0.012989947 Length of the computed step .... 0.018295807 The final length of the internal step .... 0.018295807 Converting the step to Cartesian space: Initial RMS(Int)= 0.0016771739 Transforming coordinates: Iter 0: RMS(Cart)= 0.0033035665 RMS(Int)= 0.8144963889 done Storing new coordinates .... done The predicted energy change is .... -0.000000334 Previously predicted energy change .... -0.000001636 Actually observed energy change .... -0.000000360 Ratio of predicted to observed change .... 0.219992865 New trust radius .... 0.311111111 .--------------------. ----------------------|Geometry convergence|------------------------- Item value Tolerance Converged --------------------------------------------------------------------- Energy change -0.0000003598 0.0000050000 YES RMS gradient 0.0000274777 0.0001000000 YES MAX gradient 0.0001165279 0.0003000000 YES RMS step 0.0016771739 0.0020000000 YES MAX step 0.0064354391 0.0040000000 NO ------------------------------------------------------------------------- ........................................................ Max(Bonds) 0.0002 Max(Angles) 0.04 Max(Dihed) 0.37 Max(Improp) 0.00 --------------------------------------------------------------------- The optimization has not yet converged - more geometry cycles are needed --------------------------------------------------------------------------- Redundant Internal Coordinates (Angstroem and degrees) Definition Value dE/dq Step New-Value ---------------------------------------------------------------------------- 1. B(C 1,N 0) 1.3948 -0.000021 0.0000 1.3948 2. B(N 2,C 1) 1.3746 -0.000018 0.0001 1.3747 3. B(C 3,N 0) 1.4089 -0.000036 0.0001 1.4090 4. B(C 4,C 3) 1.4199 0.000050 -0.0001 1.4198 5. B(C 5,C 4) 1.3795 -0.000023 0.0000 1.3795 6. B(C 5,N 2) 1.3719 0.000017 -0.0000 1.3719 7. B(N 6,C 4) 1.3866 -0.000064 0.0002 1.3867 8. B(C 7,N 6) 1.3429 0.000073 -0.0001 1.3428 9. B(N 8,C 7) 1.3326 -0.000048 0.0001 1.3326 10. B(N 8,C 5) 1.3536 -0.000011 0.0000 1.3536 11. B(C 9,N 2) 1.4638 -0.000002 -0.0000 1.4637 12. B(O 10,C 1) 1.2313 0.000058 -0.0000 1.2313 13. B(O 11,C 3) 1.2344 0.000095 -0.0001 1.2344 14. B(C 12,N 6) 1.4581 -0.000020 -0.0000 1.4581 15. B(C 13,N 0) 1.4668 0.000017 -0.0001 1.4668 16. B(H 14,C 7) 1.0782 0.000003 0.0000 1.0782 17. B(H 15,C 9) 1.0889 0.000004 -0.0000 1.0889 18. B(H 16,C 9) 1.0844 -0.000001 0.0000 1.0844 19. B(H 17,C 9) 1.0889 -0.000004 0.0000 1.0889 20. B(H 18,C 12) 1.0884 -0.000000 0.0000 1.0884 21. B(H 19,C 12) 1.0884 -0.000001 0.0000 1.0884 22. B(H 20,C 12) 1.0874 -0.000001 0.0000 1.0874 23. B(H 21,C 13) 1.0890 0.000001 -0.0000 1.0889 24. B(H 22,C 13) 1.0885 0.000010 0.0000 1.0885 25. B(H 23,C 13) 1.0833 -0.000020 0.0001 1.0834 26. A(C 3,N 0,C 13) 118.64 0.000028 -0.02 118.62 27. A(C 1,N 0,C 13) 115.46 -0.000051 0.02 115.47 28. A(C 1,N 0,C 3) 125.90 0.000023 0.00 125.90 29. A(N 0,C 1,N 2) 118.10 -0.000021 -0.01 118.10 30. A(N 0,C 1,O 10) 120.75 -0.000008 0.01 120.76 31. A(N 2,C 1,O 10) 121.15 0.000029 -0.00 121.15 32. A(C 1,N 2,C 9) 118.39 -0.000023 0.01 118.40 33. A(C 1,N 2,C 5) 119.42 0.000007 0.00 119.43 34. A(C 5,N 2,C 9) 122.19 0.000016 -0.01 122.18 35. A(N 0,C 3,C 4) 112.08 0.000017 -0.01 112.08 36. A(N 0,C 3,O 11) 121.56 0.000046 -0.01 121.55 37. A(C 4,C 3,O 11) 126.36 -0.000063 0.02 126.37 38. A(C 3,C 4,N 6) 131.82 0.000020 -0.00 131.81 39. A(C 3,C 4,C 5) 123.04 -0.000052 0.01 123.05 40. A(C 5,C 4,N 6) 105.14 0.000032 -0.01 105.14 41. A(N 2,C 5,C 4) 121.45 0.000025 -0.00 121.44 42. A(C 4,C 5,N 8) 111.53 -0.000020 0.01 111.53 43. A(N 2,C 5,N 8) 127.03 -0.000005 -0.00 127.02 44. A(C 7,N 6,C 12) 126.21 0.000026 -0.00 126.21 45. A(C 4,N 6,C 12) 127.95 -0.000014 0.00 127.95 46. A(C 4,N 6,C 7) 105.84 -0.000013 0.00 105.84 47. A(N 8,C 7,H 14) 124.63 0.000117 -0.04 124.59 48. A(N 6,C 7,H 14) 121.69 -0.000090 0.03 121.72 49. A(N 6,C 7,N 8) 113.68 -0.000026 0.01 113.69 50. A(C 5,N 8,C 7) 103.80 0.000027 -0.01 103.80 51. A(H 15,C 9,H 17) 109.25 -0.000010 -0.00 109.25 52. A(N 2,C 9,H 17) 110.18 0.000038 0.01 110.19 53. A(H 15,C 9,H 16) 109.47 0.000009 0.00 109.48 54. A(N 2,C 9,H 16) 108.29 -0.000058 0.02 108.31 55. A(H 16,C 9,H 17) 109.48 0.000025 -0.03 109.46 56. A(N 2,C 9,H 15) 110.15 -0.000004 -0.01 110.14 57. A(H 19,C 12,H 20) 109.39 0.000001 -0.01 109.38 58. A(H 18,C 12,H 20) 109.37 -0.000001 -0.00 109.37 59. A(N 6,C 12,H 20) 108.06 0.000010 0.00 108.06 60. A(H 18,C 12,H 19) 109.44 0.000003 -0.01 109.43 61. A(N 6,C 12,H 19) 110.29 -0.000004 0.01 110.30 62. A(N 6,C 12,H 18) 110.26 -0.000010 0.01 110.27 63. A(H 21,C 13,H 23) 109.58 0.000008 -0.01 109.57 64. A(N 0,C 13,H 23) 108.19 -0.000042 0.01 108.20 65. A(H 21,C 13,H 22) 109.16 -0.000009 0.00 109.17 66. A(N 0,C 13,H 22) 110.01 -0.000000 0.03 110.03 67. A(H 22,C 13,H 23) 109.63 0.000024 -0.02 109.62 68. A(N 0,C 13,H 21) 110.25 0.000019 -0.01 110.24 69. D(N 2,C 1,N 0,C 13) 179.54 -0.000020 0.05 179.59 70. D(O 10,C 1,N 0,C 3) 179.34 0.000025 0.09 179.43 71. D(O 10,C 1,N 0,C 13) -0.36 0.000027 -0.00 -0.37 72. D(N 2,C 1,N 0,C 3) -0.75 -0.000022 0.14 -0.61 73. D(C 5,N 2,C 1,O 10) -179.74 -0.000037 -0.02 -179.76 74. D(C 5,N 2,C 1,N 0) 0.35 0.000010 -0.07 0.28 75. D(C 9,N 2,C 1,N 0) 179.96 0.000014 -0.04 179.93 76. D(C 9,N 2,C 1,O 10) -0.13 -0.000033 0.01 -0.12 77. D(O 11,C 3,N 0,C 13) 0.42 -0.000004 -0.02 0.40 78. D(O 11,C 3,N 0,C 1) -179.27 -0.000001 -0.12 -179.39 79. D(C 4,C 3,N 0,C 1) 0.73 0.000023 -0.14 0.58 80. D(C 4,C 3,N 0,C 13) -179.58 0.000021 -0.05 -179.63 81. D(N 6,C 4,C 3,N 0) 179.98 -0.000017 0.04 180.02 82. D(C 5,C 4,C 3,O 11) 179.64 0.000012 0.05 179.69 83. D(C 5,C 4,C 3,N 0) -0.36 -0.000014 0.08 -0.28 84. D(N 6,C 4,C 3,O 11) -0.02 0.000009 0.01 -0.01 85. D(N 8,C 5,C 4,N 6) -0.06 0.000009 -0.00 -0.06 86. D(N 8,C 5,C 4,C 3) -179.79 0.000006 -0.03 -179.82 87. D(N 2,C 5,C 4,C 3) 0.05 0.000005 -0.02 0.03 88. D(N 8,C 5,N 2,C 9) 0.18 -0.000008 -0.00 0.18 89. D(N 2,C 5,C 4,N 6) 179.78 0.000008 0.01 179.79 90. D(N 8,C 5,N 2,C 1) 179.78 -0.000004 0.03 179.81 91. D(C 4,C 5,N 2,C 9) -179.63 -0.000007 -0.02 -179.65 92. D(C 4,C 5,N 2,C 1) -0.03 -0.000003 0.02 -0.02 93. D(C 12,N 6,C 4,C 5) -179.84 -0.000003 -0.03 -179.87 94. D(C 12,N 6,C 4,C 3) -0.14 -0.000001 0.01 -0.13 95. D(C 7,N 6,C 4,C 5) 0.04 -0.000008 0.00 0.04 96. D(C 7,N 6,C 4,C 3) 179.74 -0.000005 0.04 179.78 97. D(H 14,C 7,N 6,C 4) 179.96 -0.000001 0.01 179.98 98. D(N 8,C 7,N 6,C 12) 179.87 -0.000000 0.03 179.90 99. D(N 8,C 7,N 6,C 4) -0.02 0.000004 0.00 -0.01 100. D(H 14,C 7,N 6,C 12) -0.15 -0.000005 0.04 -0.11 101. D(C 5,N 8,C 7,H 14) -180.00 0.000007 -0.02 -180.01 102. D(C 5,N 8,C 7,N 6) -0.02 0.000001 -0.00 -0.02 103. D(C 7,N 8,C 5,C 4) 0.05 -0.000006 0.01 0.05 104. D(C 7,N 8,C 5,N 2) -179.78 -0.000005 -0.01 -179.79 105. D(H 17,C 9,N 2,C 1) 60.39 -0.000011 0.29 60.68 106. D(H 16,C 9,N 2,C 5) -0.29 0.000011 0.31 0.02 107. D(H 16,C 9,N 2,C 1) -179.89 0.000007 0.28 -179.61 108. D(H 15,C 9,N 2,C 5) 119.39 -0.000016 0.33 119.72 109. D(H 15,C 9,N 2,C 1) -60.21 -0.000021 0.29 -59.92 110. D(H 20,C 12,N 6,C 4) 179.94 -0.000004 -0.08 179.86 111. D(H 19,C 12,N 6,C 7) 119.61 0.000006 -0.11 119.50 112. D(H 19,C 12,N 6,C 4) -60.53 0.000000 -0.08 -60.61 113. D(H 18,C 12,N 6,C 7) -119.41 0.000001 -0.11 -119.52 114. D(H 18,C 12,N 6,C 4) 60.45 -0.000004 -0.08 60.37 115. D(H 23,C 13,N 0,C 1) -178.05 -0.000004 -0.28 -178.34 116. D(H 22,C 13,N 0,C 3) 121.96 0.000001 -0.37 121.59 117. D(H 22,C 13,N 0,C 1) -58.31 -0.000001 -0.28 -58.59 118. D(H 21,C 13,N 0,C 3) -117.59 0.000002 -0.36 -117.95 119. D(H 21,C 13,N 0,C 1) 62.13 0.000000 -0.27 61.86 ---------------------------------------------------------------------------- Geometry step timings: Preparation and reading OPT file: 0.000 s ( 0.575 %) Internal coordinates : 0.000 s ( 0.639 %) B/P matrices and projection : 0.002 s (36.648 %) Hessian update/contruction : 0.001 s (11.819 %) Making the step : 0.002 s (32.815 %) Converting the step to Cartesian: 0.000 s ( 3.066 %) Storing new data : 0.000 s ( 0.809 %) Checking convergence : 0.000 s ( 1.001 %) Final printing : 0.001 s (12.628 %) 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 : 25.748 s Time for complete geometry iter : 26.491 s ************************************************************* * GEOMETRY OPTIMIZATION CYCLE 19 * ************************************************************* --------------------------------- CARTESIAN COORDINATES (ANGSTROEM) --------------------------------- N 1.537024 0.645759 -0.057663 C 1.677859 -0.739464 -0.140577 N 0.541413 -1.510554 -0.080368 C 0.321490 1.346437 0.072345 C -0.795577 0.471670 0.126251 C -0.680470 -0.901006 0.051807 N -2.155379 0.714976 0.247947 C -2.745731 -0.491067 0.239526 N -1.889538 -1.505543 0.122382 C 0.681517 -2.964891 -0.168444 O 2.790167 -1.253037 -0.263393 O 0.289276 2.579134 0.127680 C -2.829220 2.003093 0.360924 C 2.786494 1.411633 -0.118648 H -3.815366 -0.599291 0.321623 H 1.147785 -3.240098 -1.113183 H -0.307291 -3.406452 -0.111118 H 1.291960 -3.334170 0.654211 H -2.629577 2.611482 -0.519248 H -2.489230 2.530380 1.250319 H -3.898227 1.818836 0.437144 H 3.284634 1.244508 -1.072447 H 3.449913 1.107793 0.689078 H 2.544675 2.462572 -0.014850 ---------------------------- CARTESIAN COORDINATES (A.U.) ---------------------------- NO LB ZA FRAG MASS X Y Z 0 N 7.0000 0 14.007 2.904554 1.220308 -0.108967 1 C 6.0000 0 12.011 3.170693 -1.397385 -0.265652 2 N 7.0000 0 14.007 1.023121 -2.854534 -0.151873 3 C 6.0000 0 12.011 0.607527 2.544396 0.136713 4 C 6.0000 0 12.011 -1.503422 0.891326 0.238579 5 C 6.0000 0 12.011 -1.285901 -1.702655 0.097901 6 N 7.0000 0 14.007 -4.073077 1.351109 0.468552 7 C 6.0000 0 12.011 -5.188679 -0.927983 0.452639 8 N 7.0000 0 14.007 -3.570709 -2.845063 0.231269 9 C 6.0000 0 12.011 1.287881 -5.602832 -0.318313 10 O 8.0000 0 15.999 5.272651 -2.367896 -0.497741 11 O 8.0000 0 15.999 0.546653 4.873857 0.241281 12 C 6.0000 0 12.011 -5.346451 3.785297 0.682048 13 C 6.0000 0 12.011 5.265710 2.667601 -0.224211 14 H 1.0000 0 1.008 -7.209997 -1.132496 0.607779 15 H 1.0000 0 1.008 2.168998 -6.122898 -2.103611 16 H 1.0000 0 1.008 -0.580696 -6.437261 -0.209983 17 H 1.0000 0 1.008 2.441451 -6.300668 1.236280 18 H 1.0000 0 1.008 -4.969180 4.934986 -0.981236 19 H 1.0000 0 1.008 -4.703963 4.781725 2.362761 20 H 1.0000 0 1.008 -7.366581 3.437101 0.826082 21 H 1.0000 0 1.008 6.207058 2.351780 -2.026631 22 H 1.0000 0 1.008 6.519391 2.093426 1.302168 23 H 1.0000 0 1.008 4.808739 4.653586 -0.028062 -------------------------------- INTERNAL COORDINATES (ANGSTROEM) -------------------------------- N 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 1.394830704519 0.00000000 0.00000000 N 2 1 0 1.374668809799 118.09852274 0.00000000 C 1 2 3 1.409033295596 125.90464400 359.39470655 C 4 1 2 1.419845029255 112.07630094 0.58309587 C 3 2 1 1.371865571591 119.42681634 0.27977728 N 5 4 1 1.386748599950 131.81295947 180.02228476 C 7 5 4 1.342805475691 105.84081968 179.77800534 N 8 7 5 1.332647525100 113.69135454 0.00000000 C 3 2 1 1.463722155898 118.39614627 179.92452759 O 2 1 3 1.231287816991 120.75515169 180.03978511 O 4 1 2 1.234359230175 121.55088130 180.61196354 C 7 5 4 1.458104597084 127.94837666 359.86992943 C 1 2 3 1.466784663911 115.47184110 179.59595838 H 8 7 5 1.078226111345 121.72274090 179.97755135 H 10 3 2 1.088887417189 110.13998688 300.08246252 H 10 3 2 1.084437226173 108.30712295 180.38755483 H 10 3 2 1.088930085478 110.19070658 60.68209412 H 13 7 5 1.088438375619 110.26546393 60.36795983 H 13 7 5 1.088415455638 110.29980966 299.38880098 H 13 7 5 1.087444773368 108.06183221 179.86144718 H 14 1 2 1.088947953122 110.24024841 61.86272921 H 14 1 2 1.088514980429 110.03381256 301.40506139 H 14 1 2 1.083384225770 108.20312984 181.66448527 --------------------------- INTERNAL COORDINATES (A.U.) --------------------------- N 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 2.635848034725 0.00000000 0.00000000 N 2 1 0 2.597747575363 118.09852274 0.00000000 C 1 2 3 2.662687042253 125.90464400 359.39470655 C 4 1 2 2.683118257901 112.07630094 0.58309587 C 3 2 1 2.592450222863 119.42681634 0.27977728 N 5 4 1 2.620575070504 131.81295947 180.02228476 C 7 5 4 2.537534600187 105.84081968 179.77800534 N 8 7 5 2.518338855486 113.69135454 0.00000000 C 3 2 1 2.766034010800 118.39614627 179.92452759 O 2 1 3 2.326796766146 120.75515169 180.03978511 O 4 1 2 2.332600895908 121.55088130 180.61196354 C 7 5 4 2.755418363100 127.94837666 359.86992943 C 1 2 3 2.771821312228 115.47184110 179.59595838 H 8 7 5 2.037552060885 121.72274090 179.97755135 H 10 3 2 2.057699009161 110.13998688 300.08246252 H 10 3 2 2.049289366896 108.30712295 180.38755483 H 10 3 2 2.057779640541 110.19070658 60.68209412 H 13 7 5 2.056850443570 110.26546393 60.36795983 H 13 7 5 2.056807131084 110.29980966 299.38880098 H 13 7 5 2.054972807430 108.06183221 179.86144718 H 14 1 2 2.057813405495 110.24024841 61.86272921 H 14 1 2 2.056995205682 110.03381256 301.40506139 H 14 1 2 2.047299484515 108.20312984 181.66448527 Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no 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 ... 15703 Total number of primitive shell pairs ... 58308 Primitive shell pairs kept ... 34026 la=0 lb=0: 3957 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: 1293 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= 929.600241697529 Eh Diagonalization of the overlap matrix: Smallest eigenvalue ... 3.851e-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 ... 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 ... 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 ... 32429 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 ... 71230 Total number of batches ... 568 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_smd_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 ... 78.3550 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 SMD-CDS solvent descriptors: Soln ... 1.3328 Soln25 ... 1.3323 Sola ... 0.0000 Solb ... 0.0000 Solg ... 0.0000 Solc ... 0.0000 Solh ... 0.0000 Radii: Scheme ... Element-dependent radii Radius for N used is 3.5716 Bohr (= 1.8900 Ang.) Radius for C used is 3.4960 Bohr (= 1.8500 Ang.) Radius for O used is 2.8724 Bohr (= 1.5200 Ang.) Radius for H used is 2.2677 Bohr (= 1.2000 Ang.) Calculating surface ... done! ( 0.0s) Cavity surface points ... 1798 Cavity Volume ... 1248.5974 Cavity Surface-area ... 733.0665 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 -680.2902827225510691 0.00e+00 9.88e-05 6.79e-04 1.12e-04 2.0 *** Restarting incremental Fock matrix formation *** 2 -680.2902960221823605 -1.33e-05 4.19e-05 2.87e-04 1.50e-04 1.5 3 -680.2902972655050462 -1.24e-06 1.08e-05 6.06e-05 1.83e-05 1.1 4 -680.2902972483283293 1.72e-08 6.20e-06 4.54e-05 4.34e-05 1.0 5 -680.2902972956884469 -4.74e-08 1.80e-06 1.23e-05 2.45e-06 1.2 *** Gradient check signals convergence *** ***************************************************** * SUCCESS * * SCF CONVERGED AFTER 5 CYCLES * ***************************************************** Recomputing exchange energy using gridx3 ... done ( 1.872 sec) Old exchange energy : -17.614039481 Eh New exchange energy : -17.614037658 Eh Exchange energy change after final integration : 0.000001823 Eh Total energy after final integration : -680.290295473 Eh SMD CDS free energy correction energy : 5.16978 Kcal/mol Total Energy after SMD CDS correction = -680.282056903 Eh **** ENERGY FILE WAS UPDATED (caffeine_opt_smd_wat.en.tmp) **** ---------------- TOTAL SCF ENERGY ---------------- Total Energy : -680.28205690280970 Eh -18511.41587 eV Components: Nuclear Repulsion : 929.60024169752944 Eh 25295.70859 eV Electronic Energy : -1609.85492101237969 Eh -43806.37947 eV One Electron Energy: -2769.91409520484376 Eh -75373.19443 eV Two Electron Energy: 1160.05917419246407 Eh 31566.81496 eV CPCM Dielectric : -0.03561798035909 Eh -0.96921 eV SMD CDS (Gcds) : 0.00823856976368 Eh 0.22418 eV Virial components: Potential Energy : -1357.60112990778384 Eh -36942.20485 eV Kinetic Energy : 677.31907300497414 Eh 18430.78898 eV Virial Ratio : 2.00437457620186 DFT components: N(Alpha) : 51.000058540919 electrons N(Beta) : 51.000058540919 electrons N(Total) : 102.000117081837 electrons E(X) : -70.079592352259 Eh E(C) : -4.158343169937 Eh E(XC) : -74.237935522196 Eh CPCM Solvation Model Properties: Surface-charge : -0.04942235735954 Corrected charge : -0.00000000000000 Outlying charge corr. : 0.00016524624441 Eh 0.00450 eV Free-energy (cav+disp) : 0.00823856976368 Eh 0.22418 eV --------------- SCF CONVERGENCE --------------- Last Energy change ... 4.7360e-08 Tolerance : 1.0000e-08 Last MAX-Density change ... 1.2310e-05 Tolerance : 1.0000e-07 Last RMS-Density change ... 1.8017e-06 Tolerance : 5.0000e-09 Last DIIS Error ... 1.8487e-03 Tolerance : 5.0000e-07 Last Orbital Gradient ... 2.4458e-06 Tolerance : 1.0000e-05 Last Orbital Rotation ... 6.8931e-06 Tolerance : 1.0000e-05 Total SCF time: 0 days 0 hours 0 min 10 sec Finished LeanSCF after 10.8 sec Maximum memory used throughout the entire LEANSCF-calculation: 54.2 MB ------------------------- -------------------- FINAL SINGLE POINT ENERGY -680.282056902810 ------------------------- -------------------- Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Authorization required, but no 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) SMD gradient ... done ( 0.0 sec) ------------------ CARTESIAN GRADIENT ------------------ 1 N : -0.000067976 -0.000005887 0.000007007 2 C : 0.000008619 -0.000031478 -0.000018020 3 N : -0.000029330 0.000004877 0.000009718 4 C : 0.000075402 -0.000023111 -0.000012821 5 C : -0.000020760 -0.000004131 -0.000005124 6 C : 0.000043657 0.000022275 0.000005998 7 N : -0.000046407 0.000051790 0.000012945 8 C : 0.000024798 -0.000073885 -0.000015431 9 N : -0.000030862 0.000002477 -0.000006160 10 C : 0.000010892 0.000037956 0.000009365 11 O : 0.000032714 -0.000021547 0.000010579 12 O : 0.000017464 0.000022818 0.000000311 13 C : 0.000032647 -0.000052108 -0.000005744 14 C : -0.000014232 -0.000025465 0.000017066 15 H : -0.000006601 0.000033282 -0.000001160 16 H : -0.000002004 -0.000007738 0.000006123 17 H : -0.000016433 -0.000002147 0.000008904 18 H : -0.000015274 -0.000023396 -0.000007510 19 H : 0.000004495 0.000015679 -0.000000309 20 H : -0.000006056 0.000017648 -0.000005301 21 H : -0.000002303 0.000013271 -0.000006112 22 H : 0.000009209 0.000010710 0.000010722 23 H : 0.000001310 0.000016678 -0.000006398 24 H : -0.000002970 0.000021432 -0.000008646 Difference to translation invariance: : 0.0000000000 0.0000000000 -0.0000000000 Difference to rotation invariance: : -0.0001834986 -0.0002974319 -0.0005253350 Norm of the Cartesian gradient ... 0.0002055261 RMS gradient ... 0.0000242215 MAX gradient ... 0.0000754018 ------- TIMINGS ------- Total SCF gradient time .... 7.815 sec Densities .... 0.005 sec ( 0.1%) One electron gradient .... 0.092 sec ( 1.2%) RI-J Coulomb gradient .... 0.631 sec ( 8.1%) COSX gradient .... 5.430 sec ( 69.5%) XC gradient .... 0.778 sec ( 10.0%) CPCM gradient .... 0.867 sec ( 11.1%) A-Matrix (El+Nuc) .... 0.005 sec ( 0.1%) Potential .... 0.863 sec ( 11.0%) SMD gradient .... 0.003 sec ( 0.0%) 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 .... -680.282056903 Eh Current gradient norm .... 0.000205526 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 .... 0.999928415 Lowest eigenvalues of augmented Hessian: -0.000000296 0.000958321 0.002260848 0.005891905 0.012050624 Length of the computed step .... 0.011966002 The final length of the internal step .... 0.011966002 Converting the step to Cartesian space: Initial RMS(Int)= 0.0010969216 Transforming coordinates: Iter 0: RMS(Cart)= 0.0022395541 RMS(Int)= 0.0010968909 done Storing new coordinates .... done The predicted energy change is .... -0.000000148 Previously predicted energy change .... -0.000000334 Actually observed energy change .... 0.000002573 Ratio of predicted to observed change .... 7.713284401 New trust radius .... 0.207407407 .--------------------. ----------------------|Geometry convergence|------------------------- Item value Tolerance Converged --------------------------------------------------------------------- Energy change 0.0000025732 0.0000050000 YES RMS gradient 0.0000185093 0.0001000000 YES MAX gradient 0.0000951116 0.0003000000 YES RMS step 0.0010969216 0.0020000000 YES MAX step 0.0042399119 0.0040000000 NO ------------------------------------------------------------------------- ........................................................ Max(Bonds) 0.0001 Max(Angles) 0.02 Max(Dihed) 0.24 Max(Improp) 0.00 --------------------------------------------------------------------- The gradient convergence is overachieved with reasonable convergence on the displacements Convergence will therefore be signaled now ***********************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) 1.3948 0.000041 -0.0000 1.3948 2. B(N 2,C 1) 1.3747 0.000018 -0.0000 1.3747 3. B(C 3,N 0) 1.4090 -0.000056 0.0001 1.4091 4. B(C 4,C 3) 1.4198 0.000016 -0.0000 1.4198 5. B(C 5,C 4) 1.3795 -0.000009 0.0000 1.3795 6. B(C 5,N 2) 1.3719 -0.000011 -0.0000 1.3719 7. B(N 6,C 4) 1.3867 0.000016 0.0000 1.3868 8. B(C 7,N 6) 1.3428 0.000022 -0.0000 1.3428 9. B(N 8,C 7) 1.3326 -0.000020 0.0000 1.3327 10. B(N 8,C 5) 1.3536 0.000026 -0.0000 1.3536 11. B(C 9,N 2) 1.4637 -0.000010 0.0000 1.4637 12. B(O 10,C 1) 1.2313 0.000037 -0.0000 1.2313 13. B(O 11,C 3) 1.2344 0.000023 -0.0000 1.2343 14. B(C 12,N 6) 1.4581 -0.000028 0.0000 1.4581 15. B(C 13,N 0) 1.4668 0.000008 -0.0000 1.4668 16. B(H 14,C 7) 1.0782 0.000003 -0.0000 1.0782 17. B(H 15,C 9) 1.0889 -0.000000 0.0000 1.0889 18. B(H 16,C 9) 1.0844 0.000012 -0.0000 1.0844 19. B(H 17,C 9) 1.0889 -0.000007 -0.0000 1.0889 20. B(H 18,C 12) 1.0884 0.000004 0.0000 1.0884 21. B(H 19,C 12) 1.0884 0.000004 -0.0000 1.0884 22. B(H 20,C 12) 1.0874 0.000003 -0.0000 1.0874 23. B(H 21,C 13) 1.0889 -0.000006 0.0000 1.0890 24. B(H 22,C 13) 1.0885 -0.000013 -0.0000 1.0885 25. B(H 23,C 13) 1.0834 0.000025 -0.0000 1.0834 26. A(C 3,N 0,C 13) 118.62 -0.000095 0.02 118.64 27. A(C 1,N 0,C 13) 115.47 0.000065 -0.01 115.46 28. A(C 1,N 0,C 3) 125.90 0.000031 -0.00 125.90 29. A(N 0,C 1,N 2) 118.10 -0.000046 0.01 118.11 30. A(N 0,C 1,O 10) 120.76 0.000025 -0.00 120.75 31. A(N 2,C 1,O 10) 121.15 0.000021 -0.01 121.14 32. A(C 1,N 2,C 9) 118.40 0.000023 -0.01 118.39 33. A(C 1,N 2,C 5) 119.43 0.000012 -0.00 119.43 34. A(C 5,N 2,C 9) 122.18 -0.000035 0.01 122.19 35. A(N 0,C 3,C 4) 112.08 0.000009 -0.00 112.07 36. A(N 0,C 3,O 11) 121.55 -0.000022 0.00 121.55 37. A(C 4,C 3,O 11) 126.37 0.000013 0.00 126.37 38. A(C 3,C 4,N 6) 131.81 0.000022 -0.01 131.81 39. A(C 3,C 4,C 5) 123.05 -0.000024 0.01 123.06 40. A(C 5,C 4,N 6) 105.14 0.000002 -0.00 105.14 41. A(N 2,C 5,C 4) 121.44 0.000019 -0.00 121.44 42. A(C 4,C 5,N 8) 111.53 0.000001 0.00 111.54 43. A(N 2,C 5,N 8) 127.02 -0.000020 0.00 127.03 44. A(C 7,N 6,C 12) 126.21 0.000012 -0.00 126.21 45. A(C 4,N 6,C 12) 127.95 -0.000002 0.00 127.95 46. A(C 4,N 6,C 7) 105.84 -0.000009 0.00 105.84 47. A(N 8,C 7,H 14) 124.59 0.000025 -0.01 124.57 48. A(N 6,C 7,H 14) 121.72 -0.000033 0.01 121.73 49. A(N 6,C 7,N 8) 113.69 0.000008 0.00 113.69 50. A(C 5,N 8,C 7) 103.80 -0.000002 -0.00 103.80 51. A(H 15,C 9,H 17) 109.25 -0.000014 0.00 109.25 52. A(N 2,C 9,H 17) 110.19 0.000038 -0.01 110.18 53. A(H 15,C 9,H 16) 109.48 0.000001 0.00 109.48 54. A(N 2,C 9,H 16) 108.31 -0.000014 0.01 108.31 55. A(H 16,C 9,H 17) 109.46 -0.000015 0.00 109.46 56. A(N 2,C 9,H 15) 110.14 0.000005 0.01 110.15 57. A(H 19,C 12,H 20) 109.38 -0.000011 0.00 109.38 58. A(H 18,C 12,H 20) 109.37 -0.000008 0.00 109.37 59. A(N 6,C 12,H 20) 108.06 0.000008 -0.00 108.06 60. A(H 18,C 12,H 19) 109.43 -0.000016 0.00 109.44 61. A(N 6,C 12,H 19) 110.30 0.000018 -0.00 110.30 62. A(N 6,C 12,H 18) 110.27 0.000010 0.00 110.27 63. A(H 21,C 13,H 23) 109.57 -0.000018 0.00 109.57 64. A(N 0,C 13,H 23) 108.20 -0.000011 0.00 108.21 65. A(H 21,C 13,H 22) 109.17 -0.000012 -0.00 109.17 66. A(N 0,C 13,H 22) 110.03 0.000027 -0.01 110.02 67. A(H 22,C 13,H 23) 109.62 -0.000005 0.00 109.62 68. A(N 0,C 13,H 21) 110.24 0.000019 0.01 110.25 69. D(N 2,C 1,N 0,C 13) 179.60 0.000002 -0.03 179.57 70. D(O 10,C 1,N 0,C 3) 179.43 0.000005 -0.06 179.37 71. D(O 10,C 1,N 0,C 13) -0.36 0.000004 -0.04 -0.40 72. D(N 2,C 1,N 0,C 3) -0.61 0.000003 -0.05 -0.66 73. D(C 5,N 2,C 1,O 10) -179.76 -0.000004 0.05 -179.71 74. D(C 5,N 2,C 1,N 0) 0.28 -0.000002 0.04 0.32 75. D(C 9,N 2,C 1,N 0) 179.92 -0.000005 0.02 179.94 76. D(C 9,N 2,C 1,O 10) -0.12 -0.000007 0.03 -0.09 77. D(O 11,C 3,N 0,C 13) 0.40 -0.000001 0.01 0.42 78. D(O 11,C 3,N 0,C 1) -179.39 -0.000003 0.04 -179.35 79. D(C 4,C 3,N 0,C 1) 0.58 -0.000000 0.03 0.62 80. D(C 4,C 3,N 0,C 13) -179.62 0.000001 0.01 -179.62 81. D(N 6,C 4,C 3,N 0) -179.98 -0.000003 0.01 -179.97 82. D(C 5,C 4,C 3,O 11) 179.69 0.000000 -0.01 179.68 83. D(C 5,C 4,C 3,N 0) -0.28 -0.000002 -0.01 -0.29 84. D(N 6,C 4,C 3,O 11) -0.01 -0.000001 0.01 -0.00 85. D(N 8,C 5,C 4,N 6) -0.06 0.000006 -0.02 -0.07 86. D(N 8,C 5,C 4,C 3) -179.82 0.000006 -0.00 -179.83 87. D(N 2,C 5,C 4,C 3) 0.03 0.000003 -0.00 0.03 88. D(N 8,C 5,N 2,C 9) 0.18 -0.000001 0.01 0.19 89. D(N 2,C 5,C 4,N 6) 179.79 0.000004 -0.01 179.78 90. D(N 8,C 5,N 2,C 1) 179.81 -0.000003 -0.01 179.80 91. D(C 4,C 5,N 2,C 9) -179.65 0.000001 0.01 -179.64 92. D(C 4,C 5,N 2,C 1) -0.02 -0.000001 -0.02 -0.03 93. D(C 12,N 6,C 4,C 5) -179.87 -0.000005 0.02 -179.84 94. D(C 12,N 6,C 4,C 3) -0.13 -0.000004 0.01 -0.12 95. D(C 7,N 6,C 4,C 5) 0.04 -0.000006 0.01 0.06 96. D(C 7,N 6,C 4,C 3) 179.78 -0.000005 0.00 179.78 97. D(H 14,C 7,N 6,C 4) 179.98 0.000001 -0.00 179.97 98. D(N 8,C 7,N 6,C 12) 179.90 0.000003 -0.02 179.88 99. D(N 8,C 7,N 6,C 4) -0.01 0.000004 -0.01 -0.02 100. D(H 14,C 7,N 6,C 12) -0.11 -0.000000 -0.01 -0.12 101. D(C 5,N 8,C 7,H 14) 179.99 0.000003 -0.00 179.98 102. D(C 5,N 8,C 7,N 6) -0.02 -0.000000 -0.00 -0.02 103. D(C 7,N 8,C 5,C 4) 0.05 -0.000004 0.01 0.06 104. D(C 7,N 8,C 5,N 2) -179.79 -0.000002 0.01 -179.78 105. D(H 17,C 9,N 2,C 1) 60.68 0.000007 -0.15 60.53 106. D(H 16,C 9,N 2,C 5) 0.02 -0.000000 -0.18 -0.16 107. D(H 16,C 9,N 2,C 1) -179.61 0.000002 -0.16 -179.77 108. D(H 15,C 9,N 2,C 5) 119.72 -0.000006 -0.17 119.54 109. D(H 15,C 9,N 2,C 1) -59.92 -0.000003 -0.15 -60.07 110. D(H 20,C 12,N 6,C 4) 179.86 -0.000004 0.10 179.97 111. D(H 19,C 12,N 6,C 7) 119.50 -0.000001 0.11 119.61 112. D(H 19,C 12,N 6,C 4) -60.61 -0.000002 0.10 -60.51 113. D(H 18,C 12,N 6,C 7) -119.52 -0.000003 0.11 -119.41 114. D(H 18,C 12,N 6,C 4) 60.37 -0.000005 0.10 60.47 115. D(H 23,C 13,N 0,C 1) -178.34 -0.000014 0.22 -178.11 116. D(H 22,C 13,N 0,C 3) 121.59 -0.000012 0.24 121.83 117. D(H 22,C 13,N 0,C 1) -58.59 -0.000010 0.22 -58.38 118. D(H 21,C 13,N 0,C 3) -117.95 0.000003 0.24 -117.71 119. D(H 21,C 13,N 0,C 1) 61.86 0.000004 0.22 62.08 ---------------------------------------------------------------------------- Geometry step timings: Preparation and reading OPT file: 0.000 s ( 0.629 %) Internal coordinates : 0.000 s ( 0.629 %) B/P matrices and projection : 0.002 s (37.137 %) Hessian update/contruction : 0.001 s (12.191 %) Making the step : 0.001 s (31.432 %) Converting the step to Cartesian: 0.000 s ( 3.124 %) Storing new data : 0.000 s ( 0.824 %) Checking convergence : 0.000 s ( 1.171 %) Final printing : 0.001 s (12.863 %) 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 1.536991 0.645850 -0.057236 C 1.677696 -0.739324 -0.140595 N 0.541350 -1.510514 -0.080062 C 0.321359 1.346546 0.072525 C -0.795614 0.471700 0.126384 C -0.680563 -0.901004 0.052016 N -2.155463 0.715042 0.247716 C -2.745822 -0.490950 0.239498 N -1.889631 -1.505499 0.122633 C 0.681732 -2.964821 -0.168262 O 2.789914 -1.252846 -0.264272 O 0.289036 2.579221 0.127649 C -2.829401 2.003198 0.360045 C 2.786668 1.411358 -0.118016 H -3.815448 -0.599343 0.321452 H 1.145388 -3.240182 -1.114264 H -0.306680 -3.406820 -0.107865 H 1.294752 -3.333461 0.652757 H -2.631128 2.610579 -0.521141 H -2.488246 2.531562 1.248338 H -3.898256 1.818793 0.437990 H 3.282929 1.247410 -1.073389 H 3.451428 1.104191 0.687332 H 2.545609 2.462016 -0.009934 ---------------------------- CARTESIAN COORDINATES (A.U.) ---------------------------- NO LB ZA FRAG MASS X Y Z 0 N 7.0000 0 14.007 2.904492 1.220479 -0.108160 1 C 6.0000 0 12.011 3.170386 -1.397119 -0.265686 2 N 7.0000 0 14.007 1.023004 -2.854458 -0.151296 3 C 6.0000 0 12.011 0.607280 2.544603 0.137053 4 C 6.0000 0 12.011 -1.503493 0.891384 0.238831 5 C 6.0000 0 12.011 -1.286077 -1.702651 0.098296 6 N 7.0000 0 14.007 -4.073235 1.351233 0.468116 7 C 6.0000 0 12.011 -5.188851 -0.927762 0.452586 8 N 7.0000 0 14.007 -3.570885 -2.844982 0.231743 9 C 6.0000 0 12.011 1.288286 -5.602700 -0.317968 10 O 8.0000 0 15.999 5.272174 -2.367536 -0.499401 11 O 8.0000 0 15.999 0.546199 4.874022 0.241221 12 C 6.0000 0 12.011 -5.346794 3.785496 0.680386 13 C 6.0000 0 12.011 5.266039 2.667080 -0.223018 14 H 1.0000 0 1.008 -7.210151 -1.132593 0.607456 15 H 1.0000 0 1.008 2.164470 -6.123057 -2.105653 16 H 1.0000 0 1.008 -0.579542 -6.437956 -0.203835 17 H 1.0000 0 1.008 2.446726 -6.299329 1.233532 18 H 1.0000 0 1.008 -4.972111 4.933280 -0.984814 19 H 1.0000 0 1.008 -4.702104 4.783958 2.359016 20 H 1.0000 0 1.008 -7.366637 3.437020 0.827682 21 H 1.0000 0 1.008 6.203837 2.357263 -2.028412 22 H 1.0000 0 1.008 6.522254 2.086619 1.298869 23 H 1.0000 0 1.008 4.810504 4.652535 -0.018772 -------------------------------- INTERNAL COORDINATES (ANGSTROEM) -------------------------------- N 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 1.394794704214 0.00000000 0.00000000 N 2 1 0 1.374656413124 118.10665018 0.00000000 C 1 2 3 1.409104415380 125.89944951 359.34248031 C 4 1 2 1.419818095726 112.07265762 0.61638492 C 3 2 1 1.371867002223 119.42419479 0.32104203 N 5 4 1 1.386768064771 131.80735018 180.03078710 C 7 5 4 1.342760928253 105.84224259 179.77947894 N 8 7 5 1.332677633377 113.69184836 0.00000000 C 3 2 1 1.463726177410 118.38943957 179.94128104 O 2 1 3 1.231271962419 120.75159614 180.02994353 O 4 1 2 1.234330609717 121.55386649 180.64809313 C 7 5 4 1.458135032220 127.95035136 359.87906606 C 1 2 3 1.466761441123 115.45987422 179.56866738 H 8 7 5 1.078223185229 121.73413239 179.97297505 H 10 3 2 1.088908371811 110.14742481 299.93486978 H 10 3 2 1.084420926259 108.31222792 180.23107165 H 10 3 2 1.088926377730 110.17671278 60.53040591 H 13 7 5 1.088444833227 110.26822443 60.47125033 H 13 7 5 1.088401987788 110.29531365 299.49028739 H 13 7 5 1.087442756496 108.05948169 179.96533965 H 14 1 2 1.088986900685 110.24554110 62.07800912 H 14 1 2 1.088505424952 110.02236929 301.62494485 H 14 1 2 1.083361695427 108.20612734 181.88692650 --------------------------- INTERNAL COORDINATES (A.U.) --------------------------- N 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 2.635780004008 0.00000000 0.00000000 N 2 1 0 2.597724149042 118.10665018 0.00000000 C 1 2 3 2.662821439167 125.89944951 359.34248031 C 4 1 2 2.683067360907 112.07265762 0.61638492 C 3 2 1 2.592452926366 119.42419479 0.32104203 N 5 4 1 2.620611853685 131.80735018 180.03078710 C 7 5 4 2.537450417729 105.84224259 179.77947894 N 8 7 5 2.518395751884 113.69184836 0.00000000 C 3 2 1 2.766041610356 118.38943957 179.94128104 O 2 1 3 2.326766805348 120.75159614 180.02994353 O 4 1 2 2.332546811082 121.55386649 180.64809313 C 7 5 4 2.755475877173 127.95035136 359.87906606 C 1 2 3 2.771777427518 115.45987422 179.56866738 H 8 7 5 2.037546531328 121.73413239 179.97297505 H 10 3 2 2.057738607657 110.14742481 299.93486978 H 10 3 2 2.049258564523 108.31222792 180.23107165 H 10 3 2 2.057772633913 110.17671278 60.53040591 H 13 7 5 2.056862646680 110.26822443 60.47125033 H 13 7 5 2.056781680534 110.29531365 299.49028739 H 13 7 5 2.054968996094 108.05948169 179.96533965 H 14 1 2 2.057887005723 110.24554110 62.07800912 H 14 1 2 2.056977148447 110.02236929 301.62494485 H 14 1 2 2.047256908338 108.20612734 181.88692650 --------------------- 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 ... 15703 Total number of primitive shell pairs ... 58308 Primitive shell pairs kept ... 34027 la=0 lb=0: 3957 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: 1293 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= 929.601936269857 Eh Diagonalization of the overlap matrix: Smallest eigenvalue ... 3.852e-05 Time for diagonalization ... 0.048 sec Threshold for overlap eigenvalues ... 1.000e-07 Number of eigenvalues below threshold ... 0 Time for construction of square roots ... 0.045 sec Total time needed ... 0.098 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 ... 116089 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 ... 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 ... 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 ... 71224 Total number of batches ... 568 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 * ************************************************************ ------------------------------------------------------------------------------- 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_smd_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 .... 929.6019362699 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_smd_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 ( 0.3 sec) ------------------ **** ENERGY FILE WAS UPDATED (caffeine_opt_smd_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 * ************************************************************ ------------------------------------------------------------------------------------------- ORCA LEAN-SCF memory conserving SCF solver ------------------------------------------------------------------------------------------- -------------------- CPCM SOLVATION MODEL -------------------- CPCM parameters: Epsilon ... 78.3550 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 SMD-CDS solvent descriptors: Soln ... 1.3328 Soln25 ... 1.3323 Sola ... 0.0000 Solb ... 0.0000 Solg ... 0.0000 Solc ... 0.0000 Solh ... 0.0000 Radii: Scheme ... Element-dependent radii Radius for N used is 3.5716 Bohr (= 1.8900 Ang.) Radius for C used is 3.4960 Bohr (= 1.8500 Ang.) Radius for O used is 2.8724 Bohr (= 1.5200 Ang.) Radius for H used is 2.2677 Bohr (= 1.2000 Ang.) Calculating surface ... done! ( 0.0s) Cavity surface points ... 1798 Cavity Volume ... 1248.5839 Cavity Surface-area ... 733.0824 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 -680.2902900881503001 0.00e+00 6.41e-05 5.03e-04 6.55e-05 1.9 *** Restarting incremental Fock matrix formation *** 2 -680.2902960445570670 -5.96e-06 2.66e-05 1.96e-04 8.78e-05 1.9 3 -680.2902965961544623 -5.52e-07 7.10e-06 4.60e-05 9.54e-06 1.1 4 -680.2902965894260205 6.73e-09 3.63e-06 3.04e-05 2.17e-05 1.3 **** Energy Check signals convergence **** ***************************************************** * SUCCESS * * SCF CONVERGED AFTER 4 CYCLES * ***************************************************** Recomputing exchange energy using gridx3 ... done ( 1.877 sec) Old exchange energy : -17.614038655 Eh New exchange energy : -17.614032145 Eh Exchange energy change after final integration : 0.000006510 Eh Total energy after final integration : -680.290290095 Eh SMD CDS free energy correction energy : 5.16925 Kcal/mol Total Energy after SMD CDS correction = -680.282052379 Eh **** ENERGY FILE WAS UPDATED (caffeine_opt_smd_wat.en.tmp) **** ---------------- TOTAL SCF ENERGY ---------------- Total Energy : -680.28205237931081 Eh -18511.41575 eV Components: Nuclear Repulsion : 929.60193626985676 Eh 25295.75470 eV Electronic Energy : -1609.85661479448936 Eh -43806.42556 eV One Electron Energy: -2769.91757698442962 Eh -75373.28917 eV Two Electron Energy: 1160.06096218994026 Eh 31566.86361 eV CPCM Dielectric : -0.03561808033355 Eh -0.96922 eV SMD CDS (Gcds) : 0.00823771592040 Eh 0.22416 eV Virial components: Potential Energy : -1357.60117480478129 Eh -36942.20607 eV Kinetic Energy : 677.31912242547048 Eh 18430.79032 eV Virial Ratio : 2.00437449623928 DFT components: N(Alpha) : 51.000058341058 electrons N(Beta) : 51.000058341058 electrons N(Total) : 102.000116682116 electrons E(X) : -70.079601746009 Eh E(C) : -4.158343577474 Eh E(XC) : -74.237945323484 Eh CPCM Solvation Model Properties: Surface-charge : -0.04942044659918 Corrected charge : -0.00000000000000 Outlying charge corr. : 0.00016523327064 Eh 0.00450 eV Free-energy (cav+disp) : 0.00823771592040 Eh 0.22416 eV --------------- SCF CONVERGENCE --------------- Last Energy change ... -6.7284e-09 Tolerance : 1.0000e-08 Last MAX-Density change ... 3.0360e-05 Tolerance : 1.0000e-07 Last RMS-Density change ... 3.6298e-06 Tolerance : 5.0000e-09 Last DIIS Error ... 1.2216e-03 Tolerance : 5.0000e-07 Last Orbital Gradient ... 2.1675e-05 Tolerance : 1.0000e-05 Last Orbital Rotation ... 2.3115e-05 Tolerance : 1.0000e-05 ---------------- ORBITAL ENERGIES ---------------- NO OCC E(Eh) E(eV) 0 2.0000 -19.108435 -519.9669 1 2.0000 -19.107169 -519.9325 2 2.0000 -14.389937 -391.5701 3 2.0000 -14.380692 -391.3185 4 2.0000 -14.376835 -391.2136 5 2.0000 -14.316621 -389.5750 6 2.0000 -10.318011 -280.7674 7 2.0000 -10.296447 -280.1806 8 2.0000 -10.251440 -278.9559 9 2.0000 -10.243024 -278.7269 10 2.0000 -10.210711 -277.8476 11 2.0000 -10.204934 -277.6904 12 2.0000 -10.200075 -277.5581 13 2.0000 -10.194817 -277.4151 14 2.0000 -1.080961 -29.4144 15 2.0000 -1.051007 -28.5994 16 2.0000 -1.039822 -28.2950 17 2.0000 -0.976205 -26.5639 18 2.0000 -0.942108 -25.6361 19 2.0000 -0.900300 -24.4984 20 2.0000 -0.794009 -21.6061 21 2.0000 -0.733151 -19.9501 22 2.0000 -0.726595 -19.7716 23 2.0000 -0.711502 -19.3609 24 2.0000 -0.657968 -17.9042 25 2.0000 -0.644737 -17.5442 26 2.0000 -0.603016 -16.4089 27 2.0000 -0.578506 -15.7420 28 2.0000 -0.530258 -14.4290 29 2.0000 -0.509267 -13.8579 30 2.0000 -0.505533 -13.7562 31 2.0000 -0.479501 -13.0479 32 2.0000 -0.474868 -12.9218 33 2.0000 -0.465038 -12.6543 34 2.0000 -0.454148 -12.3580 35 2.0000 -0.453894 -12.3511 36 2.0000 -0.439324 -11.9546 37 2.0000 -0.429923 -11.6988 38 2.0000 -0.413352 -11.2479 39 2.0000 -0.408995 -11.1293 40 2.0000 -0.396926 -10.8009 41 2.0000 -0.396026 -10.7764 42 2.0000 -0.392276 -10.6744 43 2.0000 -0.391647 -10.6573 44 2.0000 -0.327264 -8.9053 45 2.0000 -0.312973 -8.5164 46 2.0000 -0.303818 -8.2673 47 2.0000 -0.289196 -7.8694 48 2.0000 -0.278478 -7.5778 49 2.0000 -0.275366 -7.4931 50 2.0000 -0.227201 -6.1824 51 0.0000 -0.038245 -1.0407 52 0.0000 0.007663 0.2085 53 0.0000 0.029489 0.8024 54 0.0000 0.039053 1.0627 55 0.0000 0.059726 1.6252 56 0.0000 0.071468 1.9447 57 0.0000 0.084525 2.3000 58 0.0000 0.090414 2.4603 59 0.0000 0.097271 2.6469 60 0.0000 0.106535 2.8990 61 0.0000 0.116780 3.1777 *Only the first 10 virtual orbitals were printed. ******************************** * MULLIKEN POPULATION ANALYSIS * ******************************** ----------------------- MULLIKEN ATOMIC CHARGES ----------------------- 0 N : -0.078773 1 C : 0.354217 2 N : -0.070452 3 C : 0.284408 4 C : -0.055440 5 C : 0.196457 6 N : -0.027378 7 C : 0.041555 8 N : -0.361194 9 C : -0.285294 10 O : -0.520665 11 O : -0.509175 12 C : -0.288203 13 C : -0.283385 14 H : 0.199536 15 H : 0.152847 16 H : 0.158449 17 H : 0.153069 18 H : 0.159774 19 H : 0.159764 20 H : 0.163703 21 H : 0.151148 22 H : 0.150732 23 H : 0.154300 Sum of atomic charges: 0.0000000 -------------------------------- MULLIKEN REDUCED ORBITAL CHARGES -------------------------------- 0 N s : 3.442599 s : 3.442599 pz : 1.504753 p : 3.551725 px : 1.039198 py : 1.007774 dz2 : 0.006147 d : 0.079529 dxz : 0.014177 dyz : 0.010669 dx2y2 : 0.026194 dxy : 0.022341 f0 : 0.000815 f : 0.004920 f+1 : 0.000627 f-1 : 0.000620 f+2 : 0.000407 f-2 : 0.000419 f+3 : 0.001221 f-3 : 0.000810 1 C s : 3.026781 s : 3.026781 pz : 0.823281 p : 2.330734 px : 0.753103 py : 0.754349 dz2 : 0.008313 d : 0.262493 dxz : 0.062530 dyz : 0.043979 dx2y2 : 0.077903 dxy : 0.069769 f0 : 0.002966 f : 0.025774 f+1 : 0.001784 f-1 : 0.001414 f+2 : 0.002917 f-2 : 0.003168 f+3 : 0.009137 f-3 : 0.004387 2 N s : 3.453627 s : 3.453627 pz : 1.495511 p : 3.528378 px : 1.000737 py : 1.032130 dz2 : 0.006222 d : 0.083399 dxz : 0.013885 dyz : 0.014553 dx2y2 : 0.022548 dxy : 0.026192 f0 : 0.000856 f : 0.005047 f+1 : 0.000598 f-1 : 0.000646 f+2 : 0.000430 f-2 : 0.000462 f+3 : 0.001272 f-3 : 0.000784 3 C s : 3.081372 s : 3.081372 pz : 0.803608 p : 2.371770 px : 0.820989 py : 0.747174 dz2 : 0.008597 d : 0.241221 dxz : 0.030572 dyz : 0.061854 dx2y2 : 0.035065 dxy : 0.105133 f0 : 0.002631 f : 0.021229 f+1 : 0.000996 f-1 : 0.001573 f+2 : 0.002833 f-2 : 0.001824 f+3 : 0.007758 f-3 : 0.003615 4 C s : 3.185623 s : 3.185623 pz : 1.123762 p : 2.729829 px : 0.748300 py : 0.857767 dz2 : 0.006547 d : 0.125389 dxz : 0.033032 dyz : 0.019033 dx2y2 : 0.031591 dxy : 0.035185 f0 : 0.002287 f : 0.014600 f+1 : 0.001483 f-1 : 0.000794 f+2 : 0.002268 f-2 : 0.000741 f+3 : 0.004125 f-3 : 0.002901 5 C s : 3.069200 s : 3.069200 pz : 0.941111 p : 2.533846 px : 0.744206 py : 0.848528 dz2 : 0.005850 d : 0.181941 dxz : 0.048865 dyz : 0.032627 dx2y2 : 0.046696 dxy : 0.047903 f0 : 0.002569 f : 0.018557 f+1 : 0.001765 f-1 : 0.000943 f+2 : 0.002242 f-2 : 0.001999 f+3 : 0.006083 f-3 : 0.002956 6 N s : 3.461606 s : 3.461606 pz : 1.409455 p : 3.463429 px : 1.031719 py : 1.022255 dz2 : 0.005814 d : 0.096896 dxz : 0.019004 dyz : 0.018334 dx2y2 : 0.027125 dxy : 0.026619 f0 : 0.000885 f : 0.005448 f+1 : 0.000552 f-1 : 0.000635 f+2 : 0.000693 f-2 : 0.000455 f+3 : 0.000784 f-3 : 0.001444 7 C s : 3.170393 s : 3.170393 pz : 0.923291 p : 2.642193 px : 0.965982 py : 0.752919 dz2 : 0.004007 d : 0.130447 dxz : 0.013019 dyz : 0.042296 dx2y2 : 0.044879 dxy : 0.026245 f0 : 0.002179 f : 0.015412 f+1 : 0.001158 f-1 : 0.001247 f+2 : 0.000509 f-2 : 0.002843 f+3 : 0.003467 f-3 : 0.004009 8 N s : 3.597423 s : 3.597423 pz : 1.248541 p : 3.698856 px : 1.001648 py : 1.448667 dz2 : 0.006149 d : 0.061227 dxz : 0.012131 dyz : 0.011465 dx2y2 : 0.014313 dxy : 0.017169 f0 : 0.000663 f : 0.003688 f+1 : 0.000359 f-1 : 0.000329 f+2 : 0.000196 f-2 : 0.000655 f+3 : 0.000771 f-3 : 0.000716 9 C s : 3.294770 s : 3.294770 pz : 1.088337 p : 2.920011 px : 1.108341 py : 0.723333 dz2 : 0.006551 d : 0.064442 dxz : 0.006190 dyz : 0.025280 dx2y2 : 0.012088 dxy : 0.014332 f0 : 0.000776 f : 0.006072 f+1 : 0.000979 f-1 : 0.000692 f+2 : 0.001195 f-2 : -0.000030 f+3 : 0.000980 f-3 : 0.001480 10 O s : 3.824943 s : 3.824943 pz : 1.539724 p : 4.665909 px : 1.412961 py : 1.713224 dz2 : 0.002787 d : 0.028036 dxz : 0.007926 dyz : 0.001857 dx2y2 : 0.007622 dxy : 0.007844 f0 : 0.000191 f : 0.001777 f+1 : 0.000184 f-1 : 0.000058 f+2 : 0.000186 f-2 : 0.000244 f+3 : 0.000493 f-3 : 0.000422 11 O s : 3.829215 s : 3.829215 pz : 1.521807 p : 4.650918 px : 1.797441 py : 1.331670 dz2 : 0.002565 d : 0.027347 dxz : 0.000126 dyz : 0.009318 dx2y2 : 0.008170 dxy : 0.007168 f0 : 0.000186 f : 0.001695 f+1 : 0.000024 f-1 : 0.000186 f+2 : 0.000386 f-2 : 0.000013 f+3 : 0.000493 f-3 : 0.000408 12 C s : 3.300957 s : 3.300957 pz : 1.088986 p : 2.915792 px : 1.027051 py : 0.799755 dz2 : 0.006156 d : 0.065540 dxz : 0.004890 dyz : 0.026860 dx2y2 : 0.016331 dxy : 0.011303 f0 : 0.000651 f : 0.005913 f+1 : 0.000422 f-1 : 0.001354 f+2 : 0.000269 f-2 : 0.000799 f+3 : 0.001327 f-3 : 0.001091 13 C s : 3.290605 s : 3.290605 pz : 1.087558 p : 2.923062 px : 0.825696 py : 1.009808 dz2 : 0.006063 d : 0.063568 dxz : 0.024748 dyz : 0.005828 dx2y2 : 0.015487 dxy : 0.011443 f0 : 0.000813 f : 0.006149 f+1 : 0.001279 f-1 : 0.000326 f+2 : 0.000103 f-2 : 0.001080 f+3 : 0.001184 f-3 : 0.001364 14 H s : 0.778977 s : 0.778977 pz : 0.004247 p : 0.021487 px : 0.014803 py : 0.002436 15 H s : 0.825920 s : 0.825920 pz : 0.011061 p : 0.021234 px : 0.006063 py : 0.004110 16 H s : 0.819249 s : 0.819249 pz : 0.004518 p : 0.022302 px : 0.012299 py : 0.005484 17 H s : 0.825700 s : 0.825700 pz : 0.009292 p : 0.021231 px : 0.007265 py : 0.004674 18 H s : 0.819105 s : 0.819105 pz : 0.010026 p : 0.021120 px : 0.004294 py : 0.006800 19 H s : 0.819121 s : 0.819121 pz : 0.010314 p : 0.021115 px : 0.004761 py : 0.006039 20 H s : 0.814823 s : 0.814823 pz : 0.004484 p : 0.021474 px : 0.013479 py : 0.003510 21 H s : 0.827633 s : 0.827633 pz : 0.011111 p : 0.021219 px : 0.005792 py : 0.004315 22 H s : 0.828026 s : 0.828026 pz : 0.009071 p : 0.021242 px : 0.007423 py : 0.004748 23 H s : 0.822559 s : 0.822559 pz : 0.004613 p : 0.023141 px : 0.004818 py : 0.013709 ******************************* * LOEWDIN POPULATION ANALYSIS * ******************************* ---------------------- LOEWDIN ATOMIC CHARGES ---------------------- 0 N : 0.247785 1 C : -0.425389 2 N : 0.255379 3 C : -0.368163 4 C : -0.157533 5 C : -0.241956 6 N : 0.273506 7 C : -0.221008 8 N : 0.076418 9 C : -0.240001 10 O : -0.016443 11 O : -0.016076 12 C : -0.234135 13 C : -0.251094 14 H : 0.152393 15 H : 0.128300 16 H : 0.130511 17 H : 0.128311 18 H : 0.130170 19 H : 0.130169 20 H : 0.137238 21 H : 0.126701 22 H : 0.126908 23 H : 0.128009 ------------------------------- LOEWDIN REDUCED ORBITAL CHARGES ------------------------------- 0 N s : 2.886610 s : 2.886610 pz : 1.311141 p : 3.572053 px : 1.133207 py : 1.127705 dz2 : 0.019990 d : 0.274825 dxz : 0.037151 dyz : 0.034210 dx2y2 : 0.096603 dxy : 0.086870 f0 : 0.001674 f : 0.018727 f+1 : 0.001714 f-1 : 0.002015 f+2 : 0.002038 f-2 : 0.002072 f+3 : 0.006520 f-3 : 0.002693 1 C s : 2.708537 s : 2.708537 pz : 0.800296 p : 2.629520 px : 0.935384 py : 0.893840 dz2 : 0.064019 d : 0.939237 dxz : 0.178119 dyz : 0.130003 dx2y2 : 0.292001 dxy : 0.275094 f0 : 0.008579 f : 0.148095 f+1 : 0.010908 f-1 : 0.008386 f+2 : 0.019312 f-2 : 0.021942 f+3 : 0.053396 f-3 : 0.025572 2 N s : 2.863029 s : 2.863029 pz : 1.304339 p : 3.565708 px : 1.131419 py : 1.129950 dz2 : 0.019303 d : 0.295416 dxz : 0.042706 dyz : 0.039993 dx2y2 : 0.089316 dxy : 0.104098 f0 : 0.001904 f : 0.020468 f+1 : 0.002143 f-1 : 0.001782 f+2 : 0.002177 f-2 : 0.002668 f+3 : 0.006786 f-3 : 0.003008 3 C s : 2.716895 s : 2.716895 pz : 0.770475 p : 2.651737 px : 0.921551 py : 0.959711 dz2 : 0.055592 d : 0.873912 dxz : 0.096289 dyz : 0.185924 dx2y2 : 0.211344 dxy : 0.324763 f0 : 0.007887 f : 0.125619 f+1 : 0.005949 f-1 : 0.010840 f+2 : 0.020880 f-2 : 0.011995 f+3 : 0.046868 f-3 : 0.021199 4 C s : 2.681679 s : 2.681679 pz : 0.983113 p : 2.847600 px : 0.872834 py : 0.991654 dz2 : 0.045641 d : 0.549069 dxz : 0.098330 dyz : 0.063954 dx2y2 : 0.180076 dxy : 0.161067 f0 : 0.005771 f : 0.079186 f+1 : 0.007378 f-1 : 0.004887 f+2 : 0.015443 f-2 : 0.004510 f+3 : 0.022879 f-3 : 0.018317 5 C s : 2.683672 s : 2.683672 pz : 0.860979 p : 2.735063 px : 0.883692 py : 0.990391 dz2 : 0.051973 d : 0.721118 dxz : 0.139825 dyz : 0.104440 dx2y2 : 0.208725 dxy : 0.216154 f0 : 0.006373 f : 0.102103 f+1 : 0.008588 f-1 : 0.005503 f+2 : 0.015592 f-2 : 0.012974 f+3 : 0.036279 f-3 : 0.016795 6 N s : 2.861498 s : 2.861498 pz : 1.232804 p : 3.514689 px : 1.126419 py : 1.155466 dz2 : 0.019065 d : 0.326771 dxz : 0.055807 dyz : 0.047018 dx2y2 : 0.103267 dxy : 0.101614 f0 : 0.001592 f : 0.023535 f+1 : 0.001760 f-1 : 0.001988 f+2 : 0.003751 f-2 : 0.002778 f+3 : 0.003153 f-3 : 0.008512 7 C s : 2.779379 s : 2.779379 pz : 0.880615 p : 2.791944 px : 0.987569 py : 0.923760 dz2 : 0.042046 d : 0.561893 dxz : 0.029967 dyz : 0.131776 dx2y2 : 0.221111 dxy : 0.136993 f0 : 0.005611 f : 0.087792 f+1 : 0.005227 f-1 : 0.007539 f+2 : 0.003478 f-2 : 0.018974 f+3 : 0.020105 f-3 : 0.026859 8 N s : 3.058991 s : 3.058991 pz : 1.127513 p : 3.642503 px : 1.113562 py : 1.401428 dz2 : 0.017849 d : 0.201428 dxz : 0.042480 dyz : 0.015370 dx2y2 : 0.054175 dxy : 0.071554 f0 : 0.001234 f : 0.020660 f+1 : 0.001920 f-1 : 0.001077 f+2 : 0.000878 f-2 : 0.003850 f+3 : 0.006089 f-3 : 0.005612 9 C s : 2.833985 s : 2.833985 pz : 1.106096 p : 3.068479 px : 1.108890 py : 0.853493 dz2 : 0.042808 d : 0.298878 dxz : 0.033782 dyz : 0.087208 dx2y2 : 0.070691 dxy : 0.064389 f0 : 0.004231 f : 0.038659 f+1 : 0.003217 f-1 : 0.005470 f+2 : 0.007736 f-2 : 0.002182 f+3 : 0.007079 f-3 : 0.008744 10 O s : 3.402112 s : 3.402112 pz : 1.438430 p : 4.543779 px : 1.500320 py : 1.605028 dz2 : 0.007757 d : 0.064618 dxz : 0.013809 dyz : 0.003077 dx2y2 : 0.019253 dxy : 0.020721 f0 : 0.000530 f : 0.005934 f+1 : 0.000813 f-1 : 0.000241 f+2 : 0.000466 f-2 : 0.000593 f+3 : 0.001546 f-3 : 0.001745 11 O s : 3.406119 s : 3.406119 pz : 1.423400 p : 4.540586 px : 1.643009 py : 1.474177 dz2 : 0.007525 d : 0.063682 dxz : 0.000164 dyz : 0.014799 dx2y2 : 0.023339 dxy : 0.017855 f0 : 0.000479 f : 0.005690 f+1 : 0.000100 f-1 : 0.000923 f+2 : 0.000833 f-2 : 0.000040 f+3 : 0.001610 f-3 : 0.001706 12 C s : 2.835250 s : 2.835250 pz : 1.105105 p : 3.065843 px : 1.048555 py : 0.912183 dz2 : 0.040462 d : 0.294835 dxz : 0.015406 dyz : 0.105678 dx2y2 : 0.077116 dxy : 0.056173 f0 : 0.003990 f : 0.038208 f+1 : 0.003833 f-1 : 0.005440 f+2 : 0.002312 f-2 : 0.006714 f+3 : 0.008334 f-3 : 0.007586 13 C s : 2.834679 s : 2.834679 pz : 1.105656 p : 3.074978 px : 0.924298 py : 1.045023 dz2 : 0.043104 d : 0.302660 dxz : 0.101789 dyz : 0.018209 dx2y2 : 0.075225 dxy : 0.064334 f0 : 0.004276 f : 0.038776 f+1 : 0.004921 f-1 : 0.003519 f+2 : 0.002144 f-2 : 0.007756 f+3 : 0.007966 f-3 : 0.008194 14 H s : 0.784618 s : 0.784618 pz : 0.013218 p : 0.062989 px : 0.042101 py : 0.007670 15 H s : 0.809203 s : 0.809203 pz : 0.032946 p : 0.062497 px : 0.018508 py : 0.011044 16 H s : 0.804978 s : 0.804978 pz : 0.014071 p : 0.064511 px : 0.036627 py : 0.013813 17 H s : 0.809204 s : 0.809204 pz : 0.028063 p : 0.062485 px : 0.021997 py : 0.012425 18 H s : 0.807297 s : 0.807297 pz : 0.030492 p : 0.062533 px : 0.013421 py : 0.018620 19 H s : 0.807292 s : 0.807292 pz : 0.030941 p : 0.062538 px : 0.015015 py : 0.016582 20 H s : 0.800407 s : 0.800407 pz : 0.013800 p : 0.062355 px : 0.037996 py : 0.010559 21 H s : 0.810815 s : 0.810815 pz : 0.033043 p : 0.062484 px : 0.016007 py : 0.013434 22 H s : 0.810487 s : 0.810487 pz : 0.027391 p : 0.062605 px : 0.020325 py : 0.014890 23 H s : 0.805286 s : 0.805286 pz : 0.014362 p : 0.066705 px : 0.013759 py : 0.038583 ***************************** * 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 7.0788 7.0000 -0.0788 3.1869 3.1869 -0.0000 1 C 5.6458 6.0000 0.3542 4.2465 4.2465 0.0000 2 N 7.0705 7.0000 -0.0705 3.2901 3.2901 0.0000 3 C 5.7156 6.0000 0.2844 4.2609 4.2609 0.0000 4 C 6.0554 6.0000 -0.0554 3.7177 3.7177 0.0000 5 C 5.8035 6.0000 0.1965 4.0840 4.0840 0.0000 6 N 7.0274 7.0000 -0.0274 3.3949 3.3949 0.0000 7 C 5.9584 6.0000 0.0416 3.9558 3.9558 -0.0000 8 N 7.3612 7.0000 -0.3612 3.0657 3.0657 -0.0000 9 C 6.2853 6.0000 -0.2853 3.8130 3.8130 -0.0000 10 O 8.5207 8.0000 -0.5207 1.9855 1.9855 -0.0000 11 O 8.5092 8.0000 -0.5092 2.0018 2.0018 0.0000 12 C 6.2882 6.0000 -0.2882 3.8128 3.8128 -0.0000 13 C 6.2834 6.0000 -0.2834 3.8041 3.8041 0.0000 14 H 0.8005 1.0000 0.1995 0.9610 0.9610 0.0000 15 H 0.8472 1.0000 0.1528 0.9618 0.9618 0.0000 16 H 0.8416 1.0000 0.1584 0.9842 0.9842 -0.0000 17 H 0.8469 1.0000 0.1531 0.9616 0.9616 0.0000 18 H 0.8402 1.0000 0.1598 0.9593 0.9593 -0.0000 19 H 0.8402 1.0000 0.1598 0.9593 0.9593 -0.0000 20 H 0.8363 1.0000 0.1637 0.9602 0.9602 -0.0000 21 H 0.8489 1.0000 0.1511 0.9633 0.9633 0.0000 22 H 0.8493 1.0000 0.1507 0.9641 0.9641 0.0000 23 H 0.8457 1.0000 0.1543 0.9904 0.9904 0.0000 Mayer bond orders larger than 0.100000 B( 0-N , 1-C ) : 1.1630 B( 0-N , 3-C ) : 1.1468 B( 0-N , 13-C ) : 0.8859 B( 1-C , 2-N ) : 1.1877 B( 1-C , 10-O ) : 1.8412 B( 2-N , 5-C ) : 1.1473 B( 2-N , 9-C ) : 0.8866 B( 3-C , 4-C ) : 1.1037 B( 3-C , 11-O ) : 1.8946 B( 4-C , 5-C ) : 1.4187 B( 4-C , 6-N ) : 1.1337 B( 5-C , 8-N ) : 1.4228 B( 6-N , 7-C ) : 1.3348 B( 6-N , 12-C ) : 0.8899 B( 7-C , 8-N ) : 1.5252 B( 7-C , 14-H ) : 0.9408 B( 9-C , 15-H ) : 0.9613 B( 9-C , 16-H ) : 0.9586 B( 9-C , 17-H ) : 0.9614 B( 12-C , 18-H ) : 0.9602 B( 12-C , 19-H ) : 0.9602 B( 12-C , 20-H ) : 0.9564 B( 13-C , 21-H ) : 0.9630 B( 13-C , 22-H ) : 0.9623 B( 13-C , 23-H ) : 0.9560 ------- TIMINGS ------- Total SCF time: 0 days 0 hours 0 min 10 sec Total time .... 10.085 sec Sum of individual times .... 9.135 sec ( 90.6%) SCF preparation .... 0.857 sec ( 8.5%) Fock matrix formation .... 6.997 sec ( 69.4%) Startup .... 0.018 sec ( 0.3% of F) Split-RI-J .... 0.500 sec ( 7.1% of F) Chain of spheres X .... 5.630 sec ( 80.5% of F) XC integration .... 0.820 sec ( 11.7% of F) XC Preparation .... 0.000 sec ( 0.0% of XC) Basis function eval. .... 0.189 sec ( 23.0% of XC) Density eval. .... 0.186 sec ( 22.6% of XC) XC-Functional eval. .... 0.008 sec ( 1.0% of XC) XC-Potential eval. .... 0.137 sec ( 16.7% of XC) CPCM terms .... 0.717 sec ( 10.2% of F) Diagonalization .... 0.000 sec ( 0.0%) Density matrix formation .... 0.057 sec ( 0.6%) Total Energy calculation .... 0.130 sec ( 1.3%) Population analysis .... 0.159 sec ( 1.6%) Orbital Transformation .... 0.097 sec ( 1.0%) Orbital Orthonormalization .... 0.000 sec ( 0.0%) DIIS solution .... 0.110 sec ( 1.1%) SOSCF solution .... 0.728 sec ( 7.2%) Finished LeanSCF after 10.3 sec Maximum memory used throughout the entire LEANSCF-calculation: 54.3 MB ------------------------- -------------------- FINAL SINGLE POINT ENERGY -680.282052379311 ------------------------- -------------------- *** 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_smd_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 ... 0.012223 0.008599 0.065118 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 : -680.2820523793108123 Eh Basis : AO X Y Z Electronic contribution: -1.011867314 -1.012933438 0.047667955 Nuclear contribution : -1.358192698 1.088458837 0.163245303 ----------------------------------------- Total Dipole Moment : -2.370060011 0.075525399 0.210913257 ----------------------------------------- Magnitude (a.u.) : 2.380624486 Magnitude (Debye) : 6.051066558 -------------------- Rotational spectrum -------------------- Rotational constants in cm-1: 0.035726 0.023391 0.014250 Rotational constants in MHz : 1071.052745 701.234190 427.198924 Dipole components along the rotational axes: x,y,z [a.u.] : 2.289631 -0.651791 0.011502 x,y,z [Debye]: 5.819779 -1.656722 0.029236 Dipole moment calculation done in 0.0 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_smd_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 ... 548.919 sec (= 9.149 min) Startup calculation ... 50.823 sec (= 0.847 min) 9.3 % SCF iterations ... 331.617 sec (= 5.527 min) 60.4 % Property calculations ... 0.900 sec (= 0.015 min) 0.2 % SCF Gradient evaluation ... 165.479 sec (= 2.758 min) 30.1 % Geometry relaxation ... 0.101 sec (= 0.002 min) 0.0 % ****ORCA TERMINATED NORMALLY**** TOTAL RUN TIME: 0 days 0 hours 9 minutes 23 seconds 989 msec