***************** * O R C A * ***************** #, ### #### ##### ###### ########, ,,################,,,,, ,,#################################,, ,,##########################################,, ,#########################################, ''#####, ,#############################################,, '####, ,##################################################,,,,####, ,###########'''' ''''############################### ,#####'' ,,,,##########,,,, '''####''' '#### ,##' ,,,,###########################,,, '## ' ,,###'''' '''############,,, ,,##'' '''############,,,, ,,,,,,###'' ,#'' '''#######################''' ' ''''####'''' ,#######, #######, ,#######, ## ,#' '#, ## ## ,#' '#, #''# ###### ,####, ## ## ## ,#' ## #' '# # #' '# ## ## ####### ## ,######, #####, # # '#, ,#' ## ## '#, ,#' ,# #, ## #, ,# '#######' ## ## '#######' #' '# #####' # '####' ####################################################### # -***- # # Department of theory and spectroscopy # # Directorship and core code : Frank Neese # # Max Planck Institute fuer Kohlenforschung # # Kaiser Wilhelm Platz 1 # # D-45470 Muelheim/Ruhr # # Germany # # # # All rights reserved # # -***- # ####################################################### Program Version 5.0.3 - RELEASE - With contributions from (in alphabetic order): 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 : Parallelization Giovanni Bistoni : ED, misc. LED, open-shell LED, HFLD Martin Brehm : Molecular dynamics Dmytro Bykov : SCF Hessian Vijay G. Chilkuri : MRCI spin determinant printing, contributions to CSF-ICE Dipayan Datta : RHF DLPNO-CCSD density Achintya Kumar Dutta : EOM-CC, STEOM-CC Dmitry Ganyushin : Spin-Orbit,Spin-Spin,Magnetic field MRCI Miquel Garcia : C-PCM and meta-GGA Hessian, CC/C-PCM, Gaussian charge scheme Yang Guo : DLPNO-NEVPT2, F12-NEVPT2, CIM, IAO-localization Andreas Hansen : Spin unrestricted coupled pair/coupled cluster methods Benjamin Helmich-Paris : MC-RPA, TRAH-SCF, COSX integrals Lee Huntington : MR-EOM, pCC Robert Izsak : Overlap fitted RIJCOSX, COSX-SCS-MP3, EOM Marcus Kettner : VPT2 Christian Kollmar : KDIIS, OOCD, Brueckner-CCSD(T), CCSD density, CASPT2, CASPT2-K Simone Kossmann : Meta GGA functionals, TD-DFT gradient, OOMP2, MP2 Hessian Martin Krupicka : Initial AUTO-CI Lucas Lang : DCDCAS Marvin Lechner : AUTO-CI (C++ implementation), FIC-MRCC Dagmar Lenk : GEPOL surface, SMD Dimitrios Liakos : Extrapolation schemes; Compound Job, initial MDCI parallelization Dimitrios Manganas : Further ROCIS development; embedding schemes Dimitrios Pantazis : SARC Basis sets Anastasios Papadopoulos: AUTO-CI, single reference methods and gradients Taras Petrenko : DFT Hessian,TD-DFT gradient, ASA, ECA, R-Raman, ABS, FL, XAS/XES, NRVS Peter Pinski : DLPNO-MP2, DLPNO-MP2 Gradient Christoph Reimann : Effective Core Potentials Marius Retegan : Local ZFS, SOC Christoph Riplinger : Optimizer, TS searches, QM/MM, DLPNO-CCSD(T), (RO)-DLPNO pert. Triples Tobias Risthaus : Range-separated hybrids, TD-DFT gradient, RPA, STAB Michael Roemelt : Original ROCIS implementation Masaaki Saitow : Open-shell DLPNO-CCSD energy and density Barbara Sandhoefer : DKH picture change effects Avijit Sen : IP-ROCIS Kantharuban Sivalingam : CASSCF convergence, NEVPT2, FIC-MRCI Bernardo de Souza : ESD, SOC TD-DFT Georgi Stoychev : AutoAux, RI-MP2 NMR, DLPNO-MP2 response Willem Van den Heuvel : Paramagnetic NMR Boris Wezisla : Elementary symmetry handling Frank Wennmohs : Technical directorship We gratefully acknowledge several colleagues who have allowed us to interface, adapt or use parts of their codes: Stefan Grimme, W. Hujo, H. Kruse, P. Pracht, : VdW corrections, initial TS optimization, C. Bannwarth, S. Ehlert DFT functionals, gCP, sTDA/sTD-DF 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) Jiri Pittner, Ondrej Demel : Mk-CCSD Frank Weinhold : gennbo (NPA and NBO analysis) Christopher J. Cramer and Donald G. Truhlar : smd solvation model Lars Goerigk : TD-DFT with DH, B97 family of functionals V. Asgeirsson, H. Jonsson : NEB implementation FAccTs GmbH : IRC, NEB, NEB-TS, DLPNO-Multilevel, CI-OPT MM, QMMM, 2- and 3-layer-ONIOM, Crystal-QMMM, LR-CPCM, SF, NACMEs, symmetry and pop. for TD-DFT, nearIR, NL-DFT gradient (VV10), updates on ESD, ML-optimized integration grids 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: 5.1.0 For citations please refer to: https://tddft.org/programs/libxc/ This ORCA versions uses: CBLAS interface : Fast vector & matrix operations LAPACKE interface : Fast linear algebra routines Shared memory : Shared parallel matrices ================================================================================ ----- Orbital basis set information ----- Your calculation utilizes the basis: 6-31G** H-He, Li-Ne : W. J. Hehre, R. Ditchfield and J.A. Pople, J. Chem. Phys. 56, 2257 (1972). Note: He and Ne are unpublished basis sets taken from the Gaussian program. Note: Li and B from J. D. Dill and J. A. Pople, J. Chem. Phys. 62, 2921 (1975). Na - Ar : M. M. Francl, W. J. Pietro, W. J. Hehre, J. S. Binkley, M. S. Gordon, D. J. DeFrees and J. A. Pople, J. Chem. Phys. 77, 3654 (1982). K - Zn : V. A. Rassolov, J. A. Pople, M. A. Ratner, and T. L. Windus, J. Chem. Phys. 109, 1223 (1998). ----- AuxJ basis set information ----- Your calculation utilizes the auxiliary basis: def2/J F. Weigend, Phys. Chem. Chem. Phys. 8, 1057 (2006). ================================================================================ WARNINGS Please study these warnings very carefully! ================================================================================ INFO : the flag for use of the SHARK integral package has been found! ================================================================================ INPUT FILE ================================================================================ NAME = E:/orca_work/CYSC2023/pentacene/pentacene_spe.inp | 1> ! RKS B3LYP 6-31G** def2/J Normalprint Printbasis PrintMOs PAL8 | 2> | 3> | 4> %plots | 5> dim1 100 | 6> dim2 100 | 7> dim3 100 | 8> Format Gaussian_Cube | 9> ElDens("electrondensity"); | 10> end | 11> | 12> !AIM | 13> | 14> * xyz 0 1 | 15> C -0.00000048367756 0.72165982723477 -1.22105316496338 | 16> C -0.00000804089512 -0.72166408979098 -1.22105064597196 | 17> C -0.00000734534582 -1.40285937176644 0.00000244845150 | 18> C 0.00000048367761 -0.72165982756040 1.22105316504741 | 19> C 0.00000804089518 0.72166408946535 1.22105064588793 | 20> C 0.00000734534605 1.40285937111157 -0.00000244845150 | 21> C -0.00000122350353 1.40243766489888 -2.45416441312902 | 22> C -0.00001590982422 -1.40244623180527 -2.45415951795118 | 23> H -0.00001302976699 -2.48850509334307 0.00000434326073 | 24> C 0.00000122350333 -1.40243766525364 2.45416441339709 | 25> C 0.00001590982386 1.40244623145051 2.45415951768311 | 26> H 0.00001302976706 2.48850509263194 -0.00000434326073 | 27> C -0.00001654929438 -0.71988275236239 -3.66119939855404 | 28> C -0.00000901077545 0.71986997261096 -3.66120191122659 | 29> H 0.00000446632653 2.48811397082576 -2.45266265227011 | 30> H -0.00002158915663 -2.48812253253740 -2.45265396747550 | 31> C -0.00002449574096 -1.40119304316260 -4.91572319511771 | 32> C -0.00000982258845 1.40117588446927 -4.91572808588491 | 33> C 0.00000901077492 -0.71986997249502 3.66120191139658 | 34> C 0.00001654929368 0.71988275247833 3.66119939838404 | 35> H -0.00000446632658 -2.48811397123447 2.45266265264664 | 36> H 0.00002158915637 2.48812253212870 2.45265396709897 | 37> C 0.00000982258793 -1.40117588422278 4.91572808617418 | 38> C 0.00002449574004 1.40119304340910 4.91572319482845 | 39> C 0.00002496927864 0.71005799025093 6.08808425874141 | 40> C 0.00001753368860 -0.71003673845721 6.08808673735948 | 41> H 0.00000412843192 -2.48629947438845 4.91215790237640 | 42> H 0.00003016495846 2.48631662106437 4.91214922311061 | 43> H 0.00003102861551 1.23456771926323 7.03719180327591 | 44> H 0.00001810039623 -1.23454315446359 7.03719611278723 | 45> C -0.00001753368762 0.71003673904606 -6.08808673727428 | 46> C -0.00002496927770 -0.71005798966208 -6.08808425882661 | 47> H -0.00003016495910 -2.48631662085950 -4.91214922352408 | 48> H -0.00000412843221 2.48629947459332 -4.91215790196294 | 49> H -0.00001810039510 1.23454315507955 -7.03719611268734 | 50> H -0.00003102861448 -1.23456771864729 -7.03719180337580 | 51> | 52> ** ****END OF INPUT**** ================================================================================ **************************** * Single Point Calculation * **************************** --------------------------------- CARTESIAN COORDINATES (ANGSTROEM) --------------------------------- C -0.000000 0.721660 -1.221053 C -0.000008 -0.721664 -1.221051 C -0.000007 -1.402859 0.000002 C 0.000000 -0.721660 1.221053 C 0.000008 0.721664 1.221051 C 0.000007 1.402859 -0.000002 C -0.000001 1.402438 -2.454164 C -0.000016 -1.402446 -2.454160 H -0.000013 -2.488505 0.000004 C 0.000001 -1.402438 2.454164 C 0.000016 1.402446 2.454160 H 0.000013 2.488505 -0.000004 C -0.000017 -0.719883 -3.661199 C -0.000009 0.719870 -3.661202 H 0.000004 2.488114 -2.452663 H -0.000022 -2.488123 -2.452654 C -0.000024 -1.401193 -4.915723 C -0.000010 1.401176 -4.915728 C 0.000009 -0.719870 3.661202 C 0.000017 0.719883 3.661199 H -0.000004 -2.488114 2.452663 H 0.000022 2.488123 2.452654 C 0.000010 -1.401176 4.915728 C 0.000024 1.401193 4.915723 C 0.000025 0.710058 6.088084 C 0.000018 -0.710037 6.088087 H 0.000004 -2.486299 4.912158 H 0.000030 2.486317 4.912149 H 0.000031 1.234568 7.037192 H 0.000018 -1.234543 7.037196 C -0.000018 0.710037 -6.088087 C -0.000025 -0.710058 -6.088084 H -0.000030 -2.486317 -4.912149 H -0.000004 2.486299 -4.912158 H -0.000018 1.234543 -7.037196 H -0.000031 -1.234568 -7.037192 ---------------------------- CARTESIAN COORDINATES (A.U.) ---------------------------- NO LB ZA FRAG MASS X Y Z 0 C 6.0000 0 12.011 -0.000001 1.363739 -2.307456 1 C 6.0000 0 12.011 -0.000015 -1.363747 -2.307451 2 C 6.0000 0 12.011 -0.000014 -2.651020 0.000005 3 C 6.0000 0 12.011 0.000001 -1.363739 2.307456 4 C 6.0000 0 12.011 0.000015 1.363747 2.307451 5 C 6.0000 0 12.011 0.000014 2.651020 -0.000005 6 C 6.0000 0 12.011 -0.000002 2.650223 -4.637699 7 C 6.0000 0 12.011 -0.000030 -2.650239 -4.637689 8 H 1.0000 0 1.008 -0.000025 -4.702593 0.000008 9 C 6.0000 0 12.011 0.000002 -2.650223 4.637699 10 C 6.0000 0 12.011 0.000030 2.650239 4.637689 11 H 1.0000 0 1.008 0.000025 4.702593 -0.000008 12 C 6.0000 0 12.011 -0.000031 -1.360381 -6.918664 13 C 6.0000 0 12.011 -0.000017 1.360357 -6.918669 14 H 1.0000 0 1.008 0.000008 4.701854 -4.634861 15 H 1.0000 0 1.008 -0.000041 -4.701870 -4.634844 16 C 6.0000 0 12.011 -0.000046 -2.647871 -9.289371 17 C 6.0000 0 12.011 -0.000019 2.647839 -9.289380 18 C 6.0000 0 12.011 0.000017 -1.360357 6.918669 19 C 6.0000 0 12.011 0.000031 1.360381 6.918664 20 H 1.0000 0 1.008 -0.000008 -4.701854 4.634861 21 H 1.0000 0 1.008 0.000041 4.701870 4.634844 22 C 6.0000 0 12.011 0.000019 -2.647839 9.289380 23 C 6.0000 0 12.011 0.000046 2.647871 9.289371 24 C 6.0000 0 12.011 0.000047 1.341815 11.504812 25 C 6.0000 0 12.011 0.000033 -1.341775 11.504817 26 H 1.0000 0 1.008 0.000008 -4.698425 9.282633 27 H 1.0000 0 1.008 0.000057 4.698457 9.282617 28 H 1.0000 0 1.008 0.000059 2.332995 13.298365 29 H 1.0000 0 1.008 0.000034 -2.332948 13.298373 30 C 6.0000 0 12.011 -0.000033 1.341775 -11.504817 31 C 6.0000 0 12.011 -0.000047 -1.341815 -11.504812 32 H 1.0000 0 1.008 -0.000057 -4.698457 -9.282617 33 H 1.0000 0 1.008 -0.000008 4.698425 -9.282633 34 H 1.0000 0 1.008 -0.000034 2.332948 -13.298373 35 H 1.0000 0 1.008 -0.000059 -2.332995 -13.298365 -------------------------------- INTERNAL COORDINATES (ANGSTROEM) -------------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 1.443323917048 0.00000000 0.00000000 C 2 1 0 1.398212312772 119.15616572 0.00000000 C 3 2 1 1.398212312772 121.68766854 0.00000000 C 4 3 2 1.443323917048 119.15616572 0.00000000 C 1 2 3 1.398212312538 119.15616572 0.00000000 C 1 2 3 1.408553092577 118.90237404 180.00000085 C 2 1 3 1.408553092752 118.90237404 179.99999879 H 3 2 1 1.085645721593 119.15616573 180.00000000 C 4 3 2 1.408553092752 121.94146023 179.99999915 C 5 4 3 1.408553092577 118.90237404 179.99999915 H 6 1 2 1.085645721537 119.15616572 180.00000085 C 8 2 1 1.386664406710 121.60999868 0.00000000 C 7 1 2 1.386664406563 121.60999870 0.00000000 H 7 1 2 1.085677344596 118.82301975 180.00000000 H 8 2 1 1.085677344650 118.82301976 180.00000000 C 13 8 2 1.427590161271 122.00684893 179.99999915 C 14 7 1 1.427590161229 122.00684895 180.00000000 C 10 4 3 1.386664406710 121.60999868 180.00000000 C 11 5 4 1.386664406563 121.60999870 0.00000000 H 10 4 3 1.085677344650 118.82301976 0.00000000 H 11 5 4 1.085677344596 118.82301975 180.00000000 C 19 10 4 1.427590161271 122.00684893 180.00000000 C 20 11 5 1.427590161229 122.00684895 180.00000000 C 24 20 11 1.360918118728 120.97400360 180.00000000 C 23 19 10 1.360918118726 120.97400359 179.99999915 H 23 19 10 1.085129463326 118.31691464 0.00000000 H 24 20 11 1.085129463285 118.31691464 0.00000000 H 25 24 20 1.084396415965 120.55306615 179.99999879 H 26 23 19 1.084396415965 120.55306613 180.00000000 C 18 14 7 1.360918118728 120.97400360 180.00000000 C 17 13 8 1.360918118726 120.97400359 180.00000000 H 17 13 8 1.085129463326 118.31691464 0.00000000 H 18 14 7 1.085129463285 118.31691464 0.00000000 H 31 18 14 1.084396415965 120.55306615 180.00000000 H 32 17 13 1.084396415965 120.55306613 179.99999915 --------------------------- INTERNAL COORDINATES (A.U.) --------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 2.727486925759 0.00000000 0.00000000 C 2 1 0 2.642238348216 119.15616572 0.00000000 C 3 2 1 2.642238348216 121.68766854 0.00000000 C 4 3 2 2.727486925759 119.15616572 0.00000000 C 1 2 3 2.642238347774 119.15616572 0.00000000 C 1 2 3 2.661779590058 118.90237404 180.00000085 C 2 1 3 2.661779590389 118.90237404 179.99999879 H 3 2 1 2.051573092274 119.15616573 180.00000000 C 4 3 2 2.661779590389 121.94146023 179.99999915 C 5 4 3 2.661779590058 118.90237404 179.99999915 H 6 1 2 2.051573092168 119.15616572 180.00000085 C 8 2 1 2.620415968338 121.60999868 0.00000000 C 7 1 2 2.620415968061 121.60999870 0.00000000 H 7 1 2 2.051632851089 118.82301975 180.00000000 H 8 2 1 2.051632851191 118.82301976 180.00000000 C 13 8 2 2.697754436283 122.00684893 179.99999915 C 14 7 1 2.697754436202 122.00684895 180.00000000 C 10 4 3 2.620415968338 121.60999868 180.00000000 C 11 5 4 2.620415968061 121.60999870 0.00000000 H 10 4 3 2.051632851191 118.82301976 0.00000000 H 11 5 4 2.051632851089 118.82301975 180.00000000 C 19 10 4 2.697754436283 122.00684893 180.00000000 C 20 11 5 2.697754436202 122.00684895 180.00000000 C 24 20 11 2.571762535088 120.97400360 180.00000000 C 23 19 10 2.571762535084 120.97400359 179.99999915 H 23 19 10 2.050597505536 118.31691464 0.00000000 H 24 20 11 2.050597505458 118.31691464 0.00000000 H 25 24 20 2.049212246779 120.55306615 179.99999879 H 26 23 19 2.049212246779 120.55306613 180.00000000 C 18 14 7 2.571762535088 120.97400360 180.00000000 C 17 13 8 2.571762535084 120.97400359 180.00000000 H 17 13 8 2.050597505536 118.31691464 0.00000000 H 18 14 7 2.050597505458 118.31691464 0.00000000 H 31 18 14 2.049212246779 120.55306615 180.00000000 H 32 17 13 2.049212246779 120.55306613 179.99999915 --------------------- BASIS SET INFORMATION --------------------- There are 2 groups of distinct atoms Group 1 Type C : 10s4p1d contracted to 3s2p1d pattern {631/31/1} Group 2 Type H : 4s1p contracted to 2s1p pattern {31/1} Atom 0C basis set group => 1 Atom 1C basis set group => 1 Atom 2C basis set group => 1 Atom 3C basis set group => 1 Atom 4C basis set group => 1 Atom 5C basis set group => 1 Atom 6C basis set group => 1 Atom 7C basis set group => 1 Atom 8H basis set group => 2 Atom 9C basis set group => 1 Atom 10C basis set group => 1 Atom 11H basis set group => 2 Atom 12C basis set group => 1 Atom 13C basis set group => 1 Atom 14H basis set group => 2 Atom 15H basis set group => 2 Atom 16C basis set group => 1 Atom 17C basis set group => 1 Atom 18C basis set group => 1 Atom 19C basis set group => 1 Atom 20H basis set group => 2 Atom 21H basis set group => 2 Atom 22C basis set group => 1 Atom 23C basis set group => 1 Atom 24C basis set group => 1 Atom 25C basis set group => 1 Atom 26H basis set group => 2 Atom 27H basis set group => 2 Atom 28H basis set group => 2 Atom 29H basis set group => 2 Atom 30C basis set group => 1 Atom 31C basis set group => 1 Atom 32H basis set group => 2 Atom 33H basis set group => 2 Atom 34H basis set group => 2 Atom 35H basis set group => 2 ------------------------- BASIS SET IN INPUT FORMAT ------------------------- # Basis set for element : H NewGTO H S 3 1 18.7311370000 0.0334945995 2 2.8253937000 0.2347269467 3 0.6401217000 0.8137573184 S 1 1 0.1612778000 1.0000000000 P 1 1 1.1000000000 1.0000000000 end; # Basis set for element : C NewGTO C S 6 1 3047.5249000000 0.0018347002 2 457.3695100000 0.0140373012 3 103.9486900000 0.0688426061 4 29.2101550000 0.2321844206 5 9.2866630000 0.4679413416 6 3.1639270000 0.3623120322 S 3 1 7.8682724000 -0.1193324086 2 1.8812885000 -0.1608542116 3 0.5442493000 1.1434564826 P 3 1 7.8682724000 0.0689990956 2 1.8812885000 0.3164239798 3 0.5442493000 0.7443082524 S 1 1 0.1687144000 1.0000000000 P 1 1 0.1687144000 1.0000000000 D 1 1 0.8000000000 1.0000000000 end; --------------------------------- AUXILIARY/J BASIS SET INFORMATION --------------------------------- There are 2 groups of distinct atoms Group 1 Type C : 12s5p4d2f1g contracted to 6s4p3d1f1g pattern {711111/2111/211/2/1} Group 2 Type H : 5s2p1d contracted to 3s1p1d pattern {311/2/1} Atom 0C basis set group => 1 Atom 1C basis set group => 1 Atom 2C basis set group => 1 Atom 3C basis set group => 1 Atom 4C basis set group => 1 Atom 5C basis set group => 1 Atom 6C basis set group => 1 Atom 7C basis set group => 1 Atom 8H basis set group => 2 Atom 9C basis set group => 1 Atom 10C basis set group => 1 Atom 11H basis set group => 2 Atom 12C basis set group => 1 Atom 13C basis set group => 1 Atom 14H basis set group => 2 Atom 15H basis set group => 2 Atom 16C basis set group => 1 Atom 17C basis set group => 1 Atom 18C basis set group => 1 Atom 19C basis set group => 1 Atom 20H basis set group => 2 Atom 21H basis set group => 2 Atom 22C basis set group => 1 Atom 23C basis set group => 1 Atom 24C basis set group => 1 Atom 25C basis set group => 1 Atom 26H basis set group => 2 Atom 27H basis set group => 2 Atom 28H basis set group => 2 Atom 29H basis set group => 2 Atom 30C basis set group => 1 Atom 31C basis set group => 1 Atom 32H basis set group => 2 Atom 33H basis set group => 2 Atom 34H basis set group => 2 Atom 35H basis set group => 2 ------------------------------------- AUXILIARY/J BASIS SET IN INPUT FORMAT ------------------------------------- # Auxiliary/J basis set for element : H NewAuxJGTO H S 3 1 15.6752927000 0.1007184237 2 3.6063578000 0.3404257499 3 1.2080016000 0.6491996172 S 1 1 0.4726794000 1.0000000000 S 1 1 0.2018100000 1.0000000000 P 2 1 2.0281365000 0.5596620919 2 0.5358730000 0.5596620919 D 1 1 2.2165124000 1.0000000000 end; # Auxiliary/J basis set for element : C NewAuxJGTO C S 7 1 1861.0916331000 0.0134602335 2 642.9939764000 0.0299160374 3 235.1105725000 0.1008649584 4 90.7028894000 0.2370970548 5 36.7794552000 0.3924037254 6 15.6046273000 0.3195862154 7 6.8907294000 0.0530104441 S 1 1 3.1478850000 -1.0000000000 S 1 1 1.4777287000 1.0000000000 S 1 1 0.7076466000 1.0000000000 S 1 1 0.3430122000 1.0000000000 S 1 1 0.1669453000 1.0000000000 P 2 1 13.5472892000 -0.6769313712 2 5.4669419000 -0.3779500978 P 1 1 2.1751721000 1.0000000000 P 1 1 0.8582194000 1.0000000000 P 1 1 0.3376720000 1.0000000000 D 2 1 5.9287253000 -0.3533329857 2 1.9809209000 -0.7456525731 D 1 1 0.8055417000 -1.0000000000 D 1 1 0.3531244000 -1.0000000000 F 2 1 1.6755626000 0.6311076882 2 0.5997536000 0.4968166032 G 1 1 1.0024600000 -1.0000000000 end; ************************************************************ * Program running with 8 parallel MPI-processes * * working on a common directory * ************************************************************ ------------------------------------------------------------------------------ ORCA GTO INTEGRAL CALCULATION -- 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 ------------------------------------------------------------------------------ Reading SHARK input file E:/orca_work/CYSC2023/pentacene/pentacene_spe.SHARKINP.tmp ... SHARK General Contraction Test: Segmented basis detected -> Pre-screening matrix *NOT* found on disk - recalculating with NShells=174 -> Leaving CheckPreScreeningMatrix ok ---------------------- SHARK INTEGRAL PACKAGE ---------------------- Number of atoms ... 36 Number of basis functions ... 378 Number of shells ... 174 Maximum angular momentum ... 2 Integral batch strategy ... SHARK/LIBINT Hybrid RI-J (if used) integral strategy ... SPLIT-RIJ (Revised 2003 algorithm where possible) Printlevel ... 2 Contraction scheme used ... SEGMENTED contraction Coulomb Range Separation ... NOT USED Exchange Range Separation ... NOT USED Finite Nucleus Model ... NOT USED Auxiliary Coulomb fitting basis ... AVAILABLE # of basis functions in Aux-J ... 1232 # of shells in Aux-J ... 400 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 Integral threshold ... 1.000000e-10 Primitive cut-off ... 1.000000e-11 Primitive pair pre-selection threshold ... 1.000000e-11 Calculating pre-screening integrals ... done ( 0.0 sec) Dimension = 174 Organizing shell pair data ... done ( 0.1 sec) Shell pair information Total number of shell pairs ... 15225 Shell pairs after pre-screening ... 9676 Total number of primitive shell pairs ... 80704 Primitive shell pairs kept ... 30087 la=0 lb=0: 2767 shell pairs la=1 lb=0: 3568 shell pairs la=1 lb=1: 1172 shell pairs la=2 lb=0: 1212 shell pairs la=2 lb=1: 816 shell pairs la=2 lb=2: 141 shell pairs Calculating one electron integrals ... done ( 0.0 sec) Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.2 sec) Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 1499.441828742157 Eh SHARK setup successfully completed in 0.5 seconds Maximum memory used throughout the entire GTOINT-calculation: 19.1 MB ************************************************************ * Program running with 8 parallel MPI-processes * * working on a common directory * ************************************************************ ------------------------------------------------------------------------------- ORCA SCF ------------------------------------------------------------------------------- ------------ 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 Density functional embedding theory .... OFF NL short-range parameter .... 4.800000 RI-approximation to the Coulomb term is turned on Number of AuxJ basis functions .... 1232 RIJ-COSX (HFX calculated with COS-X)).... on General Settings: Integral files IntName .... E:/orca_work/CYSC2023/pentacene/pentacene_spe Hartree-Fock type HFTyp .... RHF Total Charge Charge .... 0 Multiplicity Mult .... 1 Number of Electrons NEL .... 146 Basis Dimension Dim .... 378 Nuclear Repulsion ENuc .... 1499.4418287422 Eh Convergence Acceleration: 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 Trust-Rad. Augm. Hess. CNVTRAH .... auto Auto Start mean grad. ratio tolernc. .... 1.125000 Auto Start start iteration .... 20 Auto Start num. interpolation iter. .... 10 Max. Number of Micro iterations .... 16 Max. Number of Macro iterations .... Maxiter - #DIIS iter Number of Davidson start vectors .... 2 Converg. threshold I (grad. norm) .... 5.000e-05 Converg. threshold II (energy diff.) .... 1.000e-06 Grad. Scal. Fac. for Micro threshold .... 0.100 Minimum threshold for Micro iter. .... 0.010 NR start threshold (gradient norm) .... 0.001 Initial trust radius .... 0.400 Minimum AH scaling param. (alpha) .... 1.000 Maximum AH scaling param. (alpha) .... 1000.000 Orbital update algorithm .... Taylor White noise on init. David. guess .... on Maximum white noise .... 0.010 Quad. conv. algorithm .... NR SOSCF CNVSOSCF .... on Start iteration SOSCFMaxIt .... 150 Startup grad/error SOSCFStart .... 0.003300 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 Fernandez-Rico CNVRico .... off 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 .... 1.000e-10 Eh Primitive CutOff TCut .... 1.000e-11 Eh Convergence Tolerance: Convergence Check Mode ConvCheckMode .... Total+1el-Energy Convergence forced ConvForced .... 0 Energy Change TolE .... 1.000e-06 Eh 1-El. energy change .... 1.000e-03 Eh Orbital Gradient TolG .... 5.000e-05 Orbital Rotation angle TolX .... 5.000e-05 DIIS Error TolErr .... 1.000e-06 Diagonalization of the overlap matrix: Smallest eigenvalue ... 1.583e-04 Time for diagonalization ... 0.049 sec Threshold for overlap eigenvalues ... 1.000e-08 Number of eigenvalues below threshold ... 0 Time for construction of square roots ... 0.061 sec Total time needed ... 0.112 sec SHARK General Contraction Test: Segmented basis detected -> Pre-screening matrix found on disk - Trying to read with NShells=174 -> Passing Pre-screening matrix on to SHARK ...ok -> Leaving CheckPreScreeningMatrix ---------------------- SHARK INTEGRAL PACKAGE ---------------------- Number of atoms ... 36 Number of basis functions ... 378 Number of shells ... 174 Maximum angular momentum ... 2 Integral batch strategy ... SHARK/LIBINT Hybrid RI-J (if used) integral strategy ... SPLIT-RIJ (Revised 2003 algorithm where possible) Printlevel ... 2 Contraction scheme used ... SEGMENTED contraction Coulomb Range Separation ... NOT USED Exchange Range Separation ... NOT USED Finite Nucleus Model ... NOT USED Auxiliary Coulomb fitting basis ... AVAILABLE # of basis functions in Aux-J ... 1232 # of shells in Aux-J ... 400 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 Integral threshold ... 1.000000e-10 Primitive cut-off ... 1.000000e-11 Primitive pair pre-selection threshold ... 1.000000e-11 Time for model grid setup = 0.219 sec ------------------------------ 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 ... -> Generating integrals - -> L=0 0 : 0.027 sec done= 765412 skipped= 50360 prim-skipped= 0 -> L=1 0 : 0.038 sec done= 1008532 skipped= 48732 prim-skipped= 0 -> L=1 1 : 0.017 sec done= 341128 skipped= 10804 prim-skipped= 0 -> L=2 0 : 0.014 sec done= 344396 skipped= 15108 prim-skipped= 0 -> L=2 1 : 0.013 sec done= 226844 skipped= 7040 prim-skipped= 0 -> L=2 2 : 0.004 sec done= 42808 skipped= 400 prim-skipped= 0 done ( 0.1 sec) Reading the grid ... done Mapping shells ... done Starting the XC term evaluation ... done ( 0.1 sec) promolecular density results # of electrons = 145.975958242 EX = -117.362875051 EC = -4.927595692 EX+EC = -122.290470742 Transforming the Hamiltonian ... done ( 0.1 sec) Diagonalizing the Hamiltonian ... done ( 0.0 sec) Back transforming the eigenvectors ... done ( 0.0 sec) Now organizing SCF variables ... done ------------------ INITIAL GUESS DONE ( 0.6 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... Becke Basis function cutoff BFCut ... 1.0000e-10 Integration weight cutoff WCut ... 1.0000e-14 Angular grids for H and He will be reduced by one unit Partially contracted basis set ... off Rotationally invariant grid construction ... off Total number of grid points ... 175626 Total number of batches ... 2758 Average number of points per batch ... 63 Average number of grid points per atom ... 4879 Time for grid setup = 1.025 sec -------------------- 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... Becke Basis function cutoff BFCut ... 1.0000e-10 Integration weight cutoff WCut ... 1.0000e-14 Angular grids for H and He will be reduced by one unit Partially contracted basis set ... on Rotationally invariant grid construction ... off Total number of grid points ... 22356 Total number of batches ... 366 Average number of points per batch ... 61 Average number of grid points per atom ... 621 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... Becke Basis function cutoff BFCut ... 1.0000e-10 Integration weight cutoff WCut ... 1.0000e-14 Angular grids for H and He will be reduced by one unit Partially contracted basis set ... on Rotationally invariant grid construction ... off Total number of grid points ... 48960 Total number of batches ... 780 Average number of points per batch ... 62 Average number of grid points per atom ... 1360 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... Becke Basis function cutoff BFCut ... 1.0000e-10 Integration weight cutoff WCut ... 1.0000e-14 Angular grids for H and He will be reduced by one unit Partially contracted basis set ... on Rotationally invariant grid construction ... off Total number of grid points ... 107410 Total number of batches ... 1694 Average number of points per batch ... 63 Average number of grid points per atom ... 2984 UseSFitting ... on Time for X-Grid setup = 1.230 sec -------------- SCF ITERATIONS -------------- *** Starting incremental Fock matrix formation *** ==>> SHARK/AuxDens: NDens=1 Thresh = 1.000000e-10 TCut= 1.000000e-11 Lmax=2 LmaxAux=4 -> Making Hermite density - ok 0.019 sec -> Making Aux-basis density - (lmax=2) -> L=0 0: 0.030 sec done= 924168 ( 83.8%) skipped= 178280 -> L=1 0: 0.050 sec done= 1201128 ( 85.5%) skipped= 203032 -> L=1 1: 0.025 sec done= 409898 ( 88.6%) skipped= 52502 -> L=2 0: 0.022 sec done= 391528 ( 82.1%) skipped= 85272 -> L=2 1: 0.019 sec done= 274352 ( 89.8%) skipped= 31248 -> L=2 2: 0.005 sec done= 50000 ( 88.7%) skipped= 6400 -> Aux basis density formed in 0.2 sec -> Solving linear equations - ok ( 0.0 sec) Auxbasis Hermite Density: P|s> ... 0.000 P|p> ... 0.000 P|d> ... 0.000 P|f> ... 0.000 P|g> ... 0.000 Building the Coulomb matrix: J|ss> ... done ( 0.0 sec) ndone= 6578794 nskipped1= 375070 nskipped2= 528596 J|ps> ... done ( 0.2 sec) ndone= 6527720 nskipped1= 301736 nskipped2= 487608 J|pp> ... done ( 0.2 sec) ndone= 1630130 nskipped1= 31526 nskipped2= 90104 J|ds> ... done ( 0.2 sec) ndone= 1496982 nskipped1= 35724 nskipped2= 118252 J|dp> ... done ( 0.1 sec) ndone= 697018 nskipped1= 17838 nskipped2= 30168 J|dd> ... done ( 0.0 sec) ndone= 84612 nskipped1= 2432 nskipped2= 2688 Coulomb matrix built in 1.0 sec Total time for Split-RI-J ... 1.176 sec (0) Prelude ... 0.000 sec (1) Hermite density ... 0.000 sec (2) Aux basis density ... 0.000 sec (inner= 0.0) (3) Linear equation solution ... 0.000 sec (4) J-Matrix construction ... 0.954 sec (inner= 0.7) --------------------------------------------------------- ---------------------------- ! ITERATION 0 ! ---------------------------- Total Energy : -845.870995284693 Eh Energy Change : -845.870995284693 Eh MAX-DP : 0.040355786252 RMS-DP : 0.001510528139 Actual Damping : 0.7000 Actual Level Shift : 0.2500 Eh Int. Num. El. : 146.00008534 (UP= 73.00004267 DN= 73.00004267) Exchange : -95.89327673 Correlation : -5.86189985 ==>> SHARK/AuxDens: NDens=1 Thresh = 1.000000e-10 TCut= 1.000000e-11 Lmax=2 LmaxAux=4 -> Making Hermite density - ok 0.023 sec -> Making Aux-basis density - (lmax=2) -> L=0 0: 0.029 sec done= 861748 ( 78.2%) skipped= 240700 -> L=1 0: 0.047 sec done= 1140071 ( 81.2%) skipped= 264089 -> L=1 1: 0.024 sec done= 395452 ( 85.5%) skipped= 66948 -> L=2 0: 0.020 sec done= 373948 ( 78.4%) skipped= 102852 -> L=2 1: 0.017 sec done= 241520 ( 79.0%) skipped= 64080 -> L=2 2: 0.003 sec done= 41372 ( 73.4%) skipped= 15028 -> Aux basis density formed in 0.2 sec -> Solving linear equations - ok ( 0.0 sec) Auxbasis Hermite Density: P|s> ... 0.000 P|p> ... 0.000 P|d> ... 0.000 P|f> ... 0.000 P|g> ... 0.000 Building the Coulomb matrix: J|ss> ... done ( 0.0 sec) ndone= 6362682 nskipped1= 539232 nskipped2= 311858 J|ps> ... done ( 0.0 sec) ndone= 6330356 nskipped1= 479828 nskipped2= 256244 J|pp> ... done ( 0.0 sec) ndone= 1586880 nskipped1= 62818 nskipped2= 62688 J|ds> ... done ( 0.0 sec) ndone= 1435002 nskipped1= 75818 nskipped2= 93284 J|dp> ... done ( 0.0 sec) ndone= 675238 nskipped1= 31498 nskipped2= 19348 J|dd> ... done ( 0.0 sec) ndone= 78480 nskipped1= 6404 nskipped2= 368 Coulomb matrix built in 0.1 sec Total time for Split-RI-J ... 0.338 sec (0) Prelude ... 0.000 sec (1) Hermite density ... 0.000 sec (2) Aux basis density ... 0.000 sec (inner= 0.0) (3) Linear equation solution ... 0.000 sec (4) J-Matrix construction ... 0.115 sec (inner= 0.1) --------------------------------------------------------- ---------------------------- ! ITERATION 1 ! ---------------------------- Total Energy : -846.037743184291 Eh Energy Change : -0.166747899598 Eh MAX-DP : 0.030789743379 RMS-DP : 0.001106260688 Actual Damping : 0.7000 Actual Level Shift : 0.2500 Eh Int. Num. El. : 146.00010414 (UP= 73.00005207 DN= 73.00005207) Exchange : -95.40870544 Correlation : -5.84064333 ==>> SHARK/AuxDens: NDens=1 Thresh = 1.000000e-10 TCut= 1.000000e-11 Lmax=2 LmaxAux=4 -> Making Hermite density - ok 0.030 sec -> Making Aux-basis density - (lmax=2) -> L=0 0: 0.044 sec done= 854049 ( 77.5%) skipped= 248399 -> L=1 0: 0.070 sec done= 1127377 ( 80.3%) skipped= 276783 -> L=1 1: 0.034 sec done= 393164 ( 85.0%) skipped= 69236 -> L=2 0: 0.029 sec done= 366464 ( 76.9%) skipped= 110336 -> L=2 1: 0.025 sec done= 240724 ( 78.8%) skipped= 64876 -> L=2 2: 0.005 sec done= 40756 ( 72.3%) skipped= 15644 -> Aux basis density formed in 0.2 sec -> Solving linear equations - ok ( 0.0 sec) Auxbasis Hermite Density: P|s> ... 0.000 P|p> ... 0.000 P|d> ... 0.000 P|f> ... 0.000 P|g> ... 0.000 Building the Coulomb matrix: J|ss> ... done ( 0.0 sec) ndone= 6347824 nskipped1= 558396 nskipped2= 314408 J|ps> ... done ( 0.1 sec) ndone= 6308716 nskipped1= 503076 nskipped2= 248540 J|pp> ... done ( 0.0 sec) ndone= 1581908 nskipped1= 67570 nskipped2= 62004 J|ds> ... done ( 0.0 sec) ndone= 1423832 nskipped1= 84126 nskipped2= 86616 J|dp> ... done ( 0.0 sec) ndone= 672054 nskipped1= 34062 nskipped2= 18980 J|dd> ... done ( 0.0 sec) ndone= 79236 nskipped1= 6444 nskipped2= 528 Coulomb matrix built in 0.2 sec Total time for Split-RI-J ... 0.462 sec (0) Prelude ... 0.000 sec (1) Hermite density ... 0.000 sec (2) Aux basis density ... 0.000 sec (inner= 0.0) (3) Linear equation solution ... 0.000 sec (4) J-Matrix construction ... 0.164 sec (inner= 0.2) --------------------------------------------------------- ***Turning on DIIS*** ---------------------------- ! ITERATION 2 ! ---------------------------- Total Energy : -846.118661358968 Eh Energy Change : -0.080918174677 Eh MAX-DP : 0.065001346410 RMS-DP : 0.002187144395 Actual Damping : 0.0000 Actual Level Shift : 0.2500 Eh Int. Num. El. : 146.00011917 (UP= 73.00005958 DN= 73.00005958) Exchange : -95.05447088 Correlation : -5.82463724 DIIS-Error : 0.032771621303 ==>> SHARK/AuxDens: NDens=1 Thresh = 1.000000e-10 TCut= 1.000000e-11 Lmax=2 LmaxAux=4 -> Making Hermite density - ok 0.020 sec -> Making Aux-basis density - (lmax=2) -> L=0 0: 0.028 sec done= 867996 ( 78.7%) skipped= 234452 -> L=1 0: 0.048 sec done= 1149767 ( 81.9%) skipped= 254393 -> L=1 1: 0.025 sec done= 397652 ( 86.0%) skipped= 64748 -> L=2 0: 0.020 sec done= 373404 ( 78.3%) skipped= 103396 -> L=2 1: 0.017 sec done= 242176 ( 79.2%) skipped= 63424 -> L=2 2: 0.003 sec done= 41376 ( 73.4%) skipped= 15024 -> Aux basis density formed in 0.2 sec -> Solving linear equations - ok ( 0.0 sec) Auxbasis Hermite Density: P|s> ... 0.000 P|p> ... 0.000 P|d> ... 0.000 P|f> ... 0.000 P|g> ... 0.000 Building the Coulomb matrix: J|ss> ... done ( 0.0 sec) ndone= 6344064 nskipped1= 535070 nskipped2= 304026 J|ps> ... done ( 0.0 sec) ndone= 6328850 nskipped1= 472026 nskipped2= 248144 J|pp> ... done ( 0.0 sec) ndone= 1584224 nskipped1= 62226 nskipped2= 58138 J|ds> ... done ( 0.0 sec) ndone= 1432622 nskipped1= 74318 nskipped2= 85136 J|dp> ... done ( 0.0 sec) ndone= 672530 nskipped1= 31226 nskipped2= 19084 J|dd> ... done ( 0.0 sec) ndone= 79352 nskipped1= 5940 nskipped2= 472 Coulomb matrix built in 0.1 sec Total time for Split-RI-J ... 0.341 sec (0) Prelude ... 0.000 sec (1) Hermite density ... 0.000 sec (2) Aux basis density ... 0.000 sec (inner= 0.0) (3) Linear equation solution ... 0.000 sec (4) J-Matrix construction ... 0.127 sec (inner= 0.1) --------------------------------------------------------- ---------------------------- ! ITERATION 3 ! ---------------------------- Total Energy : -846.236689785483 Eh Energy Change : -0.118028426515 Eh MAX-DP : 0.023444985348 RMS-DP : 0.000663147653 Actual Damping : 0.0000 Actual Level Shift : 0.2500 Eh Int. Num. El. : 146.00014806 (UP= 73.00007403 DN= 73.00007403) Exchange : -94.43558831 Correlation : -5.79618686 DIIS-Error : 0.037784039361 DIIS coefficients: 0.50295 0.49705 ==>> SHARK/AuxDens: NDens=1 Thresh = 1.000000e-10 TCut= 1.000000e-11 Lmax=2 LmaxAux=4 -> Making Hermite density - ok 0.022 sec -> Making Aux-basis density - (lmax=2) -> L=0 0: 0.041 sec done= 839104 ( 76.1%) skipped= 263344 -> L=1 0: 0.069 sec done= 1109569 ( 79.0%) skipped= 294591 -> L=1 1: 0.036 sec done= 389468 ( 84.2%) skipped= 72932 -> L=2 0: 0.030 sec done= 362828 ( 76.1%) skipped= 113972 -> L=2 1: 0.024 sec done= 240004 ( 78.5%) skipped= 65596 -> L=2 2: 0.005 sec done= 40712 ( 72.2%) skipped= 15688 -> Aux basis density formed in 0.2 sec -> Solving linear equations - ok ( 0.0 sec) Auxbasis Hermite Density: P|s> ... 0.000 P|p> ... 0.000 P|d> ... 0.000 P|f> ... 0.000 P|g> ... 0.000 Building the Coulomb matrix: J|ss> ... done ( 0.0 sec) ndone= 6339632 nskipped1= 580754 nskipped2= 323364 J|ps> ... done ( 0.1 sec) ndone= 6296544 nskipped1= 525188 nskipped2= 256396 J|pp> ... done ( 0.0 sec) ndone= 1577866 nskipped1= 73374 nskipped2= 64216 J|ds> ... done ( 0.0 sec) ndone= 1421116 nskipped1= 91558 nskipped2= 92928 J|dp> ... done ( 0.0 sec) ndone= 671098 nskipped1= 36490 nskipped2= 19744 J|dd> ... done ( 0.0 sec) ndone= 78936 nskipped1= 6756 nskipped2= 528 Coulomb matrix built in 0.2 sec Total time for Split-RI-J ... 0.500 sec (0) Prelude ... 0.000 sec (1) Hermite density ... 0.000 sec (2) Aux basis density ... 0.000 sec (inner= 0.0) (3) Linear equation solution ... 0.000 sec (4) J-Matrix construction ... 0.212 sec (inner= 0.2) --------------------------------------------------------- ---------------------------- ! ITERATION 4 ! ---------------------------- Total Energy : -846.262182545096 Eh Energy Change : -0.025492759613 Eh MAX-DP : 0.009714494864 RMS-DP : 0.000193357802 Actual Damping : 0.0000 Actual Level Shift : 0.2500 Eh Int. Num. El. : 146.00013995 (UP= 73.00006998 DN= 73.00006998) Exchange : -94.64672366 Correlation : -5.80689977 DIIS-Error : 0.008270160774 DIIS coefficients: 0.15495 -0.01678 0.86183 ==>> SHARK/AuxDens: NDens=1 Thresh = 1.000000e-10 TCut= 1.000000e-11 Lmax=2 LmaxAux=4 -> Making Hermite density - ok 0.017 sec -> Making Aux-basis density - (lmax=2) -> L=0 0: 0.027 sec done= 804581 ( 73.0%) skipped= 297867 -> L=1 0: 0.048 sec done= 1054876 ( 75.1%) skipped= 349284 -> L=1 1: 0.024 sec done= 376344 ( 81.4%) skipped= 86056 -> L=2 0: 0.018 sec done= 343396 ( 72.0%) skipped= 133404 -> L=2 1: 0.017 sec done= 236220 ( 77.3%) skipped= 69380 -> L=2 2: 0.004 sec done= 40400 ( 71.6%) skipped= 16000 -> Aux basis density formed in 0.1 sec -> Solving linear equations - ok ( 0.0 sec) Auxbasis Hermite Density: P|s> ... 0.000 P|p> ... 0.000 P|d> ... 0.000 P|f> ... 0.000 P|g> ... 0.000 Building the Coulomb matrix: J|ss> ... done ( 0.0 sec) ndone= 6059262 nskipped1= 739722 nskipped2= 252292 J|ps> ... done ( 0.0 sec) ndone= 6114252 nskipped1= 639694 nskipped2= 195930 J|pp> ... done ( 0.0 sec) ndone= 1534064 nskipped1= 103612 nskipped2= 47574 J|ds> ... done ( 0.0 sec) ndone= 1351254 nskipped1= 142266 nskipped2= 55626 J|dp> ... done ( 0.0 sec) ndone= 642768 nskipped1= 52160 nskipped2= 16464 J|dd> ... done ( 0.0 sec) ndone= 75968 nskipped1= 8028 nskipped2= 236 Coulomb matrix built in 0.1 sec Total time for Split-RI-J ... 0.331 sec (0) Prelude ... 0.000 sec (1) Hermite density ... 0.000 sec (2) Aux basis density ... 0.000 sec (inner= 0.0) (3) Linear equation solution ... 0.000 sec (4) J-Matrix construction ... 0.135 sec (inner= 0.1) --------------------------------------------------------- *** Initiating the SOSCF procedure *** *** Shutting down DIIS *** *** Re-Reading the Fockian *** *** Removing any level shift *** ---------------------------- ! ITERATION 5 ! ---------------------------- Total Energy : -846.263387191312 Eh Energy Change : -0.001204646217 Eh MAX-DP : 0.003200881336 RMS-DP : 0.000065491105 Orbital gradient : 0.000832694624 Orbital Rotation : 0.000832694624 Actual Damping : 0.0000 Int. Num. El. : 146.00013747 (UP= 73.00006873 DN= 73.00006873) Exchange : -94.69491734 Correlation : -5.80911812 *** Restarting incremental Fock matrix formation *** ==>> SHARK/AuxDens: NDens=1 Thresh = 1.000000e-10 TCut= 1.000000e-11 Lmax=2 LmaxAux=4 -> Making Hermite density - ok 0.023 sec -> Making Aux-basis density - (lmax=2) -> L=0 0: 0.043 sec done= 923287 ( 83.7%) skipped= 179161 -> L=1 0: 0.072 sec done= 1197384 ( 85.3%) skipped= 206776 -> L=1 1: 0.035 sec done= 410254 ( 88.7%) skipped= 52146 -> L=2 0: 0.030 sec done= 388248 ( 81.4%) skipped= 88552 -> L=2 1: 0.027 sec done= 274060 ( 89.7%) skipped= 31540 -> L=2 2: 0.006 sec done= 50000 ( 88.7%) skipped= 6400 -> Aux basis density formed in 0.2 sec -> Solving linear equations - ok ( 0.0 sec) Auxbasis Hermite Density: P|s> ... 0.000 P|p> ... 0.000 P|d> ... 0.000 P|f> ... 0.000 P|g> ... 0.000 Building the Coulomb matrix: J|ss> ... done ( 0.0 sec) ndone= 6565272 nskipped1= 385784 nskipped2= 527236 J|ps> ... done ( 0.1 sec) ndone= 6512364 nskipped1= 316236 nskipped2= 483338 J|pp> ... done ( 0.0 sec) ndone= 1626776 nskipped1= 34512 nskipped2= 89620 J|ds> ... done ( 0.0 sec) ndone= 1492034 nskipped1= 39580 nskipped2= 117516 J|dp> ... done ( 0.0 sec) ndone= 695356 nskipped1= 19008 nskipped2= 30168 J|dd> ... done ( 0.0 sec) ndone= 84492 nskipped1= 2556 nskipped2= 2688 Coulomb matrix built in 0.2 sec Total time for Split-RI-J ... 0.492 sec (0) Prelude ... 0.000 sec (1) Hermite density ... 0.000 sec (2) Aux basis density ... 0.000 sec (inner= 0.0) (3) Linear equation solution ... 0.000 sec (4) J-Matrix construction ... 0.173 sec (inner= 0.2) --------------------------------------------------------- ---------------------------- ! ITERATION 6 ! ---------------------------- Total Energy : -846.263633499020 Eh Energy Change : -0.000246307707 Eh MAX-DP : 0.002000618210 RMS-DP : 0.000041201614 Orbital gradient : 0.000407788229 Orbital Rotation : 0.001902294119 Actual Damping : 0.0000 Int. Num. El. : 146.00013673 (UP= 73.00006836 DN= 73.00006836) Exchange : -94.70697085 Correlation : -5.80968052 ==>> SHARK/AuxDens: NDens=1 Thresh = 1.000000e-10 TCut= 1.000000e-11 Lmax=2 LmaxAux=4 -> Making Hermite density - ok 0.024 sec -> Making Aux-basis density - (lmax=2) -> L=0 0: 0.037 sec done= 754420 ( 68.4%) skipped= 348028 -> L=1 0: 0.062 sec done= 1007270 ( 71.7%) skipped= 396890 -> L=1 1: 0.033 sec done= 355498 ( 76.9%) skipped= 106902 -> L=2 0: 0.022 sec done= 301218 ( 63.2%) skipped= 175582 -> L=2 1: 0.025 sec done= 224492 ( 73.5%) skipped= 81108 -> L=2 2: 0.004 sec done= 40400 ( 71.6%) skipped= 16000 -> Aux basis density formed in 0.2 sec -> Solving linear equations - ok ( 0.0 sec) Auxbasis Hermite Density: P|s> ... 0.000 P|p> ... 0.000 P|d> ... 0.000 P|f> ... 0.000 P|g> ... 0.000 Building the Coulomb matrix: J|ss> ... done ( 0.0 sec) ndone= 5757922 nskipped1= 999742 nskipped2= 203436 J|ps> ... done ( 0.1 sec) ndone= 5895084 nskipped1= 817518 nskipped2= 175806 J|pp> ... done ( 0.0 sec) ndone= 1489354 nskipped1= 140250 nskipped2= 42474 J|ds> ... done ( 0.0 sec) ndone= 1306470 nskipped1= 190058 nskipped2= 50776 J|dp> ... done ( 0.0 sec) ndone= 619332 nskipped1= 70308 nskipped2= 15904 J|dd> ... done ( 0.0 sec) ndone= 69032 nskipped1= 12624 nskipped2= 76 Coulomb matrix built in 0.2 sec Total time for Split-RI-J ... 0.461 sec (0) Prelude ... 0.000 sec (1) Hermite density ... 0.000 sec (2) Aux basis density ... 0.000 sec (inner= 0.0) (3) Linear equation solution ... 0.000 sec (4) J-Matrix construction ... 0.169 sec (inner= 0.1) --------------------------------------------------------- ---------------------------- ! ITERATION 7 ! ---------------------------- Total Energy : -846.263629129095 Eh Energy Change : 0.000004369924 Eh MAX-DP : 0.000623297530 RMS-DP : 0.000016950829 Orbital gradient : 0.000685602859 Orbital Rotation : 0.001393630890 Actual Damping : 0.0000 Int. Num. El. : 146.00013649 (UP= 73.00006825 DN= 73.00006825) Exchange : -94.71138167 Correlation : -5.80989714 ==>> SHARK/AuxDens: NDens=1 Thresh = 1.000000e-10 TCut= 1.000000e-11 Lmax=2 LmaxAux=4 -> Making Hermite density - ok 0.027 sec -> Making Aux-basis density - (lmax=2) -> L=0 0: 0.037 sec done= 698384 ( 63.3%) skipped= 404064 -> L=1 0: 0.068 sec done= 975331 ( 69.5%) skipped= 428829 -> L=1 1: 0.034 sec done= 345862 ( 74.8%) skipped= 116538 -> L=2 0: 0.022 sec done= 287386 ( 60.3%) skipped= 189414 -> L=2 1: 0.023 sec done= 225076 ( 73.7%) skipped= 80524 -> L=2 2: 0.004 sec done= 40400 ( 71.6%) skipped= 16000 -> Aux basis density formed in 0.2 sec -> Solving linear equations - ok ( 0.0 sec) Auxbasis Hermite Density: P|s> ... 0.000 P|p> ... 0.000 P|d> ... 0.000 P|f> ... 0.000 P|g> ... 0.000 Building the Coulomb matrix: J|ss> ... done ( 0.0 sec) ndone= 5530184 nskipped1= 1124234 nskipped2= 158564 J|ps> ... done ( 0.1 sec) ndone= 5714140 nskipped1= 912830 nskipped2= 139786 J|pp> ... done ( 0.0 sec) ndone= 1461082 nskipped1= 154764 nskipped2= 36676 J|ds> ... done ( 0.0 sec) ndone= 1243800 nskipped1= 224756 nskipped2= 37204 J|dp> ... done ( 0.0 sec) ndone= 606308 nskipped1= 79164 nskipped2= 11792 J|dd> ... done ( 0.0 sec) ndone= 66860 nskipped1= 14112 nskipped2= 8 Coulomb matrix built in 0.2 sec Total time for Split-RI-J ... 0.508 sec (0) Prelude ... 0.000 sec (1) Hermite density ... 0.000 sec (2) Aux basis density ... 0.000 sec (inner= 0.0) (3) Linear equation solution ... 0.000 sec (4) J-Matrix construction ... 0.196 sec (inner= 0.1) --------------------------------------------------------- ---------------------------- ! ITERATION 8 ! ---------------------------- Total Energy : -846.263641459893 Eh Energy Change : -0.000012330798 Eh MAX-DP : 0.000484059807 RMS-DP : 0.000011155871 Orbital gradient : 0.000141341440 Orbital Rotation : 0.000494490644 Actual Damping : 0.0000 Int. Num. El. : 146.00013641 (UP= 73.00006821 DN= 73.00006821) Exchange : -94.71065202 Correlation : -5.80986333 ==>> SHARK/AuxDens: NDens=1 Thresh = 1.000000e-10 TCut= 1.000000e-11 Lmax=2 LmaxAux=4 -> Making Hermite density - ok 0.192 sec -> Making Aux-basis density - (lmax=2) -> L=0 0: 0.279 sec done= 672170 ( 61.0%) skipped= 430278 -> L=1 0: 0.639 sec done= 969537 ( 69.0%) skipped= 434623 -> L=1 1: 0.287 sec done= 331068 ( 71.6%) skipped= 131332 -> L=2 0: 0.022 sec done= 283444 ( 59.4%) skipped= 193356 -> L=2 1: 0.023 sec done= 209784 ( 68.6%) skipped= 95816 -> L=2 2: 0.005 sec done= 40124 ( 71.1%) skipped= 16276 -> Aux basis density formed in 1.5 sec -> Solving linear equations - ok ( 0.0 sec) Auxbasis Hermite Density: P|s> ... 0.000 P|p> ... 0.000 P|d> ... 0.000 P|f> ... 0.000 P|g> ... 0.000 Building the Coulomb matrix: J|ss> ... done ( 0.0 sec) ndone= 5501056 nskipped1= 1214578 nskipped2= 148110 J|ps> ... done ( 0.1 sec) ndone= 5691368 nskipped1= 980530 nskipped2= 139348 J|pp> ... done ( 0.0 sec) ndone= 1457960 nskipped1= 165580 nskipped2= 38782 J|ds> ... done ( 0.0 sec) ndone= 1229168 nskipped1= 248420 nskipped2= 38740 J|dp> ... done ( 0.0 sec) ndone= 601324 nskipped1= 85472 nskipped2= 11184 J|dd> ... done ( 0.0 sec) ndone= 65844 nskipped1= 14932 nskipped2= 4 Coulomb matrix built in 0.3 sec Total time for Split-RI-J ... 2.148 sec (0) Prelude ... 0.000 sec (1) Hermite density ... 0.000 sec (2) Aux basis density ... 0.000 sec (inner= 0.0) (3) Linear equation solution ... 0.000 sec (4) J-Matrix construction ... 0.258 sec (inner= 0.1) --------------------------------------------------------- ---------------------------- ! ITERATION 9 ! ---------------------------- Total Energy : -846.263641282187 Eh Energy Change : 0.000000177706 Eh MAX-DP : 0.000189618595 RMS-DP : 0.000005171125 Orbital gradient : 0.000118926127 Orbital Rotation : 0.000245828899 Actual Damping : 0.0000 Int. Num. El. : 146.00013652 (UP= 73.00006826 DN= 73.00006826) Exchange : -94.70839598 Correlation : -5.80974817 ==>> SHARK/AuxDens: NDens=1 Thresh = 1.000000e-10 TCut= 1.000000e-11 Lmax=2 LmaxAux=4 -> Making Hermite density - ok 0.019 sec -> Making Aux-basis density - (lmax=2) -> L=0 0: 0.023 sec done= 649266 ( 58.9%) skipped= 453182 -> L=1 0: 0.042 sec done= 928641 ( 66.1%) skipped= 475519 -> L=1 1: 0.021 sec done= 324228 ( 70.1%) skipped= 138172 -> L=2 0: 0.015 sec done= 274489 ( 57.6%) skipped= 202311 -> L=2 1: 0.015 sec done= 201452 ( 65.9%) skipped= 104148 -> L=2 2: 0.003 sec done= 38748 ( 68.7%) skipped= 17652 -> Aux basis density formed in 0.1 sec -> Solving linear equations - ok ( 0.0 sec) Auxbasis Hermite Density: P|s> ... 0.000 P|p> ... 0.000 P|d> ... 0.000 P|f> ... 0.000 P|g> ... 0.000 Building the Coulomb matrix: J|ss> ... done ( 0.0 sec) ndone= 5322428 nskipped1= 1343982 nskipped2= 124190 J|ps> ... done ( 0.0 sec) ndone= 5557072 nskipped1= 1079662 nskipped2= 123694 J|pp> ... done ( 0.0 sec) ndone= 1434858 nskipped1= 182376 nskipped2= 35766 J|ds> ... done ( 0.0 sec) ndone= 1166404 nskipped1= 290596 nskipped2= 32716 J|dp> ... done ( 0.0 sec) ndone= 590356 nskipped1= 93384 nskipped2= 9304 J|dd> ... done ( 0.0 sec) ndone= 65376 nskipped1= 15292 nskipped2= 0 Coulomb matrix built in 0.1 sec Total time for Split-RI-J ... 0.314 sec (0) Prelude ... 0.000 sec (1) Hermite density ... 0.000 sec (2) Aux basis density ... 0.000 sec (inner= 0.0) (3) Linear equation solution ... 0.000 sec (4) J-Matrix construction ... 0.132 sec (inner= 0.1) --------------------------------------------------------- ---------------------------- ! ITERATION 10 ! ---------------------------- Total Energy : -846.263642382171 Eh Energy Change : -0.000001099984 Eh MAX-DP : 0.000068606247 RMS-DP : 0.000001995518 Orbital gradient : 0.000022476984 Orbital Rotation : 0.000059467729 Actual Damping : 0.0000 Int. Num. El. : 146.00013648 (UP= 73.00006824 DN= 73.00006824) Exchange : -94.70942149 Correlation : -5.80980107 ==>> SHARK/AuxDens: NDens=1 Thresh = 1.000000e-10 TCut= 1.000000e-11 Lmax=2 LmaxAux=4 -> Making Hermite density - ok 0.035 sec -> Making Aux-basis density - (lmax=2) -> L=0 0: 0.031 sec done= 617070 ( 56.0%) skipped= 485378 -> L=1 0: 0.061 sec done= 861927 ( 61.4%) skipped= 542233 -> L=1 1: 0.036 sec done= 315054 ( 68.1%) skipped= 147346 -> L=2 0: 0.022 sec done= 266063 ( 55.8%) skipped= 210737 -> L=2 1: 0.020 sec done= 194309 ( 63.6%) skipped= 111291 -> L=2 2: 0.004 sec done= 37952 ( 67.3%) skipped= 18448 -> Aux basis density formed in 0.3 sec -> Solving linear equations - ok ( 0.0 sec) Auxbasis Hermite Density: P|s> ... 0.000 P|p> ... 0.000 P|d> ... 0.000 P|f> ... 0.000 P|g> ... 0.000 Building the Coulomb matrix: J|ss> ... done ( 0.0 sec) ndone= 4917620 nskipped1= 1587370 nskipped2= 71662 J|ps> ... done ( 0.1 sec) ndone= 5250306 nskipped1= 1265886 nskipped2= 77590 J|pp> ... done ( 0.0 sec) ndone= 1384436 nskipped1= 214456 nskipped2= 25444 J|ds> ... done ( 0.0 sec) ndone= 1046160 nskipped1= 368088 nskipped2= 10472 J|dp> ... done ( 0.0 sec) ndone= 573460 nskipped1= 106608 nskipped2= 2928 J|dd> ... done ( 0.0 sec) ndone= 64676 nskipped1= 15964 nskipped2= 0 Coulomb matrix built in 0.2 sec Total time for Split-RI-J ... 0.698 sec (0) Prelude ... 0.000 sec (1) Hermite density ... 0.000 sec (2) Aux basis density ... 0.000 sec (inner= 0.0) (3) Linear equation solution ... 0.000 sec (4) J-Matrix construction ... 0.242 sec (inner= 0.1) --------------------------------------------------------- ---------------------------- ! ITERATION 11 ! ---------------------------- Total Energy : -846.263642362943 Eh Energy Change : 0.000000019228 Eh MAX-DP : 0.000038514279 RMS-DP : 0.000001141373 Orbital gradient : 0.000025197203 Orbital Rotation : 0.000030167207 Actual Damping : 0.0000 Int. Num. El. : 146.00013647 (UP= 73.00006823 DN= 73.00006823) Exchange : -94.70977617 Correlation : -5.80981961 ==>> SHARK/AuxDens: NDens=1 Thresh = 1.000000e-10 TCut= 1.000000e-11 Lmax=2 LmaxAux=4 -> Making Hermite density - ok 0.024 sec -> Making Aux-basis density - (lmax=2) -> L=0 0: 0.035 sec done= 605987 ( 55.0%) skipped= 496461 -> L=1 0: 0.063 sec done= 830882 ( 59.2%) skipped= 573278 -> L=1 1: 0.034 sec done= 309858 ( 67.0%) skipped= 152542 -> L=2 0: 0.025 sec done= 255782 ( 53.6%) skipped= 221018 -> L=2 1: 0.026 sec done= 193032 ( 63.2%) skipped= 112568 -> L=2 2: 0.005 sec done= 36072 ( 64.0%) skipped= 20328 -> Aux basis density formed in 0.3 sec -> Solving linear equations - ok ( 0.0 sec) Auxbasis Hermite Density: P|s> ... 0.000 P|p> ... 0.000 P|d> ... 0.000 P|f> ... 0.000 P|g> ... 0.000 Building the Coulomb matrix: J|ss> ... done ( 0.0 sec) ndone= 4745506 nskipped1= 1709400 nskipped2= 59552 J|ps> ... done ( 0.1 sec) ndone= 5088954 nskipped1= 1374414 nskipped2= 66614 J|pp> ... done ( 0.0 sec) ndone= 1358976 nskipped1= 231222 nskipped2= 23188 J|ds> ... done ( 0.0 sec) ndone= 1016692 nskipped1= 390720 nskipped2= 7228 J|dp> ... done ( 0.0 sec) ndone= 567450 nskipped1= 111422 nskipped2= 2200 J|dd> ... done ( 0.0 sec) ndone= 64580 nskipped1= 16060 nskipped2= 0 Coulomb matrix built in 0.2 sec Total time for Split-RI-J ... 0.543 sec (0) Prelude ... 0.000 sec (1) Hermite density ... 0.000 sec (2) Aux basis density ... 0.000 sec (inner= 0.0) (3) Linear equation solution ... 0.000 sec (4) J-Matrix construction ... 0.205 sec (inner= 0.2) --------------------------------------------------------- **** Energy Check signals convergence **** ***Rediagonalizing the Fockian in SOSCF/NRSCF*** ***************************************************** * SUCCESS * * SCF CONVERGED AFTER 12 CYCLES * ***************************************************** Old exchange energy = -23.861817201 Eh New exchange energy = -23.861909784 Eh Exchange energy change after final integration = -0.000092583 Eh Total energy after final integration = -846.263734953 Eh Final COS-X integration done in = 11.426 sec ---------------- TOTAL SCF ENERGY ---------------- Total Energy : -846.26373495 Eh -23028.00695 eV Components: Nuclear Repulsion : 1499.44182874 Eh 40801.88649 eV Electronic Energy : -2345.70556369 Eh -63829.89344 eV One Electron Energy: -4120.73797321 Eh -112130.98088 eV Two Electron Energy: 1775.03240952 Eh 48301.08744 eV Max COSX asymmetry : 0.00000129 Eh 0.00004 eV Virial components: Potential Energy : -1687.90176504 Eh -45930.14207 eV Kinetic Energy : 841.63803009 Eh 22902.13512 eV Virial Ratio : 2.00549607 DFT components: N(Alpha) : 73.000068237467 electrons N(Beta) : 73.000068237467 electrons N(Total) : 146.000136474935 electrons E(X) : -94.709559544355 Eh E(C) : -5.809807986315 Eh E(XC) : -100.519367530670 Eh DFET-embed. en. : 0.000000000000 Eh --------------- SCF CONVERGENCE --------------- Last Energy change ... -6.4330e-09 Tolerance : 1.0000e-06 Last MAX-Density change ... 3.0254e-15 Tolerance : 1.0000e-05 Last RMS-Density change ... 3.8908e-17 Tolerance : 1.0000e-06 Last Orbital Gradient ... 1.6160e-06 Tolerance : 5.0000e-05 Last Orbital Rotation ... 5.7371e-06 Tolerance : 5.0000e-05 **** THE GBW FILE WAS UPDATED (E:/orca_work/CYSC2023/pentacene/pentacene_spe.gbw) **** **** DENSITY E:/orca_work/CYSC2023/pentacene/pentacene_spe.scfp WAS UPDATED **** **** ENERGY FILE WAS UPDATED (E:/orca_work/CYSC2023/pentacene/pentacene_spe.en.tmp) **** **** THE GBW FILE WAS UPDATED (E:/orca_work/CYSC2023/pentacene/pentacene_spe.gbw) **** **** DENSITY E:/orca_work/CYSC2023/pentacene/pentacene_spe.scfp WAS UPDATED **** ---------------- ORBITAL ENERGIES ---------------- NO OCC E(Eh) E(eV) 0 2.0000 -10.188123 -277.2329 1 2.0000 -10.188121 -277.2329 2 2.0000 -10.187851 -277.2255 3 2.0000 -10.187829 -277.2249 4 2.0000 -10.187404 -277.2133 5 2.0000 -10.187403 -277.2133 6 2.0000 -10.187111 -277.2054 7 2.0000 -10.187111 -277.2054 8 2.0000 -10.180920 -277.0369 9 2.0000 -10.180919 -277.0369 10 2.0000 -10.180752 -277.0323 11 2.0000 -10.180736 -277.0319 12 2.0000 -10.180680 -277.0304 13 2.0000 -10.180680 -277.0304 14 2.0000 -10.180573 -277.0275 15 2.0000 -10.180572 -277.0274 16 2.0000 -10.180557 -277.0270 17 2.0000 -10.180556 -277.0270 18 2.0000 -10.180155 -277.0161 19 2.0000 -10.180155 -277.0161 20 2.0000 -10.180065 -277.0137 21 2.0000 -10.180065 -277.0137 22 2.0000 -0.884290 -24.0628 23 2.0000 -0.869779 -23.6679 24 2.0000 -0.846430 -23.0325 25 2.0000 -0.814722 -22.1697 26 2.0000 -0.787262 -21.4225 27 2.0000 -0.775150 -21.0929 28 2.0000 -0.772209 -21.0129 29 2.0000 -0.748781 -20.3754 30 2.0000 -0.733329 -19.9549 31 2.0000 -0.717503 -19.5243 32 2.0000 -0.679343 -18.4859 33 2.0000 -0.663741 -18.0613 34 2.0000 -0.614694 -16.7267 35 2.0000 -0.613568 -16.6960 36 2.0000 -0.601550 -16.3690 37 2.0000 -0.590124 -16.0581 38 2.0000 -0.583198 -15.8696 39 2.0000 -0.565038 -15.3755 40 2.0000 -0.515228 -14.0201 41 2.0000 -0.514488 -13.9999 42 2.0000 -0.510331 -13.8868 43 2.0000 -0.485172 -13.2022 44 2.0000 -0.473173 -12.8757 45 2.0000 -0.459059 -12.4916 46 2.0000 -0.450160 -12.2495 47 2.0000 -0.444739 -12.1020 48 2.0000 -0.443700 -12.0737 49 2.0000 -0.426743 -11.6123 50 2.0000 -0.419316 -11.4102 51 2.0000 -0.413703 -11.2574 52 2.0000 -0.405905 -11.0452 53 2.0000 -0.404849 -11.0165 54 2.0000 -0.403592 -10.9823 55 2.0000 -0.393093 -10.6966 56 2.0000 -0.390509 -10.6263 57 2.0000 -0.385597 -10.4926 58 2.0000 -0.370762 -10.0890 59 2.0000 -0.356806 -9.7092 60 2.0000 -0.349709 -9.5161 61 2.0000 -0.344346 -9.3701 62 2.0000 -0.327330 -8.9071 63 2.0000 -0.325690 -8.8625 64 2.0000 -0.320056 -8.7092 65 2.0000 -0.318298 -8.6613 66 2.0000 -0.303647 -8.2627 67 2.0000 -0.284016 -7.7285 68 2.0000 -0.272537 -7.4161 69 2.0000 -0.253329 -6.8934 70 2.0000 -0.233037 -6.3413 71 2.0000 -0.212567 -5.7842 72 2.0000 -0.164614 -4.4794 73 0.0000 -0.084565 -2.3011 74 0.0000 -0.030767 -0.8372 75 0.0000 -0.009712 -0.2643 76 0.0000 0.013902 0.3783 77 0.0000 0.037530 1.0213 78 0.0000 0.041797 1.1373 79 0.0000 0.053132 1.4458 80 0.0000 0.100806 2.7431 81 0.0000 0.103847 2.8258 82 0.0000 0.104281 2.8376 83 0.0000 0.106008 2.8846 84 0.0000 0.123992 3.3740 85 0.0000 0.128001 3.4831 86 0.0000 0.138094 3.7577 87 0.0000 0.150635 4.0990 88 0.0000 0.158970 4.3258 89 0.0000 0.160842 4.3767 90 0.0000 0.173865 4.7311 91 0.0000 0.176554 4.8043 92 0.0000 0.181456 4.9377 93 0.0000 0.187544 5.1033 94 0.0000 0.191003 5.1975 95 0.0000 0.206120 5.6088 96 0.0000 0.221943 6.0394 97 0.0000 0.229180 6.2363 98 0.0000 0.230113 6.2617 99 0.0000 0.253864 6.9080 100 0.0000 0.260619 7.0918 101 0.0000 0.281401 7.6573 102 0.0000 0.284857 7.7514 103 0.0000 0.301014 8.1910 104 0.0000 0.303159 8.2494 105 0.0000 0.315175 8.5764 106 0.0000 0.315973 8.5981 107 0.0000 0.331259 9.0140 108 0.0000 0.337504 9.1840 109 0.0000 0.345598 9.4042 110 0.0000 0.360942 9.8217 111 0.0000 0.366395 9.9701 112 0.0000 0.400492 10.8979 113 0.0000 0.438387 11.9291 114 0.0000 0.456452 12.4207 115 0.0000 0.464592 12.6422 116 0.0000 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