***************** * 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 5.0.1 - 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 SCALAPACK package : Parallel linear algebra routines Shared memory : Shared parallel matrices BLAS/LAPACK : OpenBLAS 0.3.15 USE64BITINT DYNAMIC_ARCH NO_AFFINITY Zen SINGLE_THREADED Core in use : Zen Copyright (c) 2011-2014, The OpenBLAS Project XCFun DFT library Copyright 2009-2010 Ulf Ekstrom and contributors. See http://admol.org/xcfun for more information. This is free software; see the source code for copying conditions. There is ABSOLUTELY NO WARRANTY; not even for MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. For details see the documentation. Scientific users of this library should cite U. Ekstrom, L. Visscher, R. Bast, A. J. Thorvaldsen and K. Ruud; J.Chem.Theor.Comp. 2010, DOI: 10.1021/ct100117s XCFun Version 0.99 ================================================================================ ----- Orbital basis set information ----- Your calculation utilizes the basis: 6-311++G** H, Li - Ne : R. Krishnan, J. S. Binkley, R. Seeger and J. A. Pople, J. Chem. Phys. 72, 650 (1980). Na - Ar : A. D. McLean and G. S. Chandler J. Chem. Phys. 72, 5639, (1980). K - Ca : J.-P. Blaudeau, M. P. McGrath, L. A. Curtiss and L. Radom, J. Chem. Phys. 107, 5016 (1997). Ga - Kr : L. A. Curtiss, M. P. McGrath, J.-P. Blandeau, N. E. Davis, R. C. Binning and L. Radom, J. Chem. Phys. 103, 6104 (1995). Pol./Diff. H, Li - Cl : T. Clark, J. Chandrasekhar and P. v. R. Schleyer, J. Comp. Chem. 4, 294 (1983). H - Ne : M. J. Frisch, J. A. Pople and J. S. Binkley, J. Chem. Phys. 80, 3265 (1984). ----- 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 : Checking CIS options ... INFO : Since TDDFT/CIS Mode == RPA_AOINTS, the TAMMDANCOFF/TDA keyword is ignored. WARNING: CIS/ROCIS methods need fully converged wavefunctions ===> : Setting SCFConvForced true You can overwrite this default with %scf ConvForced false INFO : the flag for use of the SHARK integral package has been found! ================================================================================ INPUT FILE ================================================================================ NAME = /home/nevada/orca_radni/CYSC2023/Alizarin/alizarin_uv_cam-b3lyp.inp | 1> ! RKS CAM-B3LYP 6-311++G** PAL8 | 2> | 3> | 4> | 5> %TDDFT | 6> NROOTS 30 | 7> TDA FALSE | 8> END | 9> | 10> !AIM | 11> | 12> * xyz 0 1 | 13> C -4.936253 4.14305 0.005648 | 14> C -5.044086 2.746888 0.047356 | 15> C -3.896074 1.961222 0.090131 | 16> C -2.631499 2.564556 0.091422 | 17> C -2.521783 3.965776 0.049326 | 18> C -3.682426 4.748629 0.006584 | 19> H -3.570982 5.827275 -0.02532 | 20> H -5.832873 4.755716 -0.027665 | 21> H -6.023562 2.276901 0.046379 | 22> H -3.947489 0.877921 0.123096 | 23> C -1.192667 4.65912 0.048405 | 24> C 0.026734 3.802193 0.094533 | 25> C -0.089787 2.385519 0.137625 | 26> C -1.417389 1.707057 0.137958 | 27> C 1.314881 4.370432 0.096702 | 28> C 2.447374 3.521779 0.142074 | 29> C 2.316296 2.141263 0.183834 | 30> C 1.04248 1.574258 0.181375 | 31> O -1.141743 5.882751 0.010785 | 32> O -1.505683 0.482003 0.175515 | 33> O 1.515737 5.703908 0.056795 | 34> H 2.475042 5.851915 0.067178 | 35> O 3.646238 4.186532 0.14035 | 36> H 4.37896 3.558703 0.170854 | 37> H 3.203577 1.512509 0.218083 | 38> H 0.903987 0.499646 0.213166 | 39> | 40> ** ****END OF INPUT**** ================================================================================ **************************** * Single Point Calculation * **************************** --------------------------------- CARTESIAN COORDINATES (ANGSTROEM) --------------------------------- C -4.936253 4.143050 0.005648 C -5.044086 2.746888 0.047356 C -3.896074 1.961222 0.090131 C -2.631499 2.564556 0.091422 C -2.521783 3.965776 0.049326 C -3.682426 4.748629 0.006584 H -3.570982 5.827275 -0.025320 H -5.832873 4.755716 -0.027665 H -6.023562 2.276901 0.046379 H -3.947489 0.877921 0.123096 C -1.192667 4.659120 0.048405 C 0.026734 3.802193 0.094533 C -0.089787 2.385519 0.137625 C -1.417389 1.707057 0.137958 C 1.314881 4.370432 0.096702 C 2.447374 3.521779 0.142074 C 2.316296 2.141263 0.183834 C 1.042480 1.574258 0.181375 O -1.141743 5.882751 0.010785 O -1.505683 0.482003 0.175515 O 1.515737 5.703908 0.056795 H 2.475042 5.851915 0.067178 O 3.646238 4.186532 0.140350 H 4.378960 3.558703 0.170854 H 3.203577 1.512509 0.218083 H 0.903987 0.499646 0.213166 ---------------------------- CARTESIAN COORDINATES (A.U.) ---------------------------- NO LB ZA FRAG MASS X Y Z 0 C 6.0000 0 12.011 -9.328166 7.829230 0.010673 1 C 6.0000 0 12.011 -9.531941 5.190866 0.089490 2 C 6.0000 0 12.011 -7.362513 3.706172 0.170323 3 C 6.0000 0 12.011 -4.972812 4.846308 0.172763 4 C 6.0000 0 12.011 -4.765479 7.494231 0.093213 5 C 6.0000 0 12.011 -6.958777 8.973608 0.012442 6 H 1.0000 0 1.008 -6.748178 11.011954 -0.047848 7 H 1.0000 0 1.008 -11.022533 8.987001 -0.052279 8 H 1.0000 0 1.008 -11.382883 4.302719 0.087644 9 H 1.0000 0 1.008 -7.459673 1.659030 0.232618 10 C 6.0000 0 12.011 -2.253814 8.804461 0.091472 11 C 6.0000 0 12.011 0.050520 7.185103 0.178641 12 C 6.0000 0 12.011 -0.169673 4.507978 0.260074 13 C 6.0000 0 12.011 -2.678477 3.225870 0.260703 14 C 6.0000 0 12.011 2.484765 8.258920 0.182740 15 C 6.0000 0 12.011 4.624867 6.655198 0.268481 16 C 6.0000 0 12.011 4.377165 4.046401 0.347396 17 C 6.0000 0 12.011 1.970002 2.974916 0.342749 18 O 8.0000 0 15.999 -2.157582 11.116788 0.020381 19 O 8.0000 0 15.999 -2.845329 0.910854 0.331675 20 O 8.0000 0 15.999 2.864328 10.778824 0.107327 21 H 1.0000 0 1.008 4.677152 11.058517 0.126948 22 O 8.0000 0 15.999 6.890391 7.911399 0.265223 23 H 1.0000 0 1.008 8.275035 6.724974 0.322867 24 H 1.0000 0 1.008 6.053883 2.858228 0.412117 25 H 1.0000 0 1.008 1.708288 0.944194 0.402825 -------------------------------- INTERNAL COORDINATES (ANGSTROEM) -------------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 1.400941056361 0.00000000 0.00000000 C 2 1 0 1.391773083633 120.00038915 0.00000000 C 3 2 1 1.401129370494 120.09356100 0.00000000 C 4 3 2 1.406139097768 119.96649371 0.00000000 C 1 2 3 1.392411199059 120.18019912 0.00000000 H 6 1 2 1.084857052182 121.66197164 179.99226474 H 1 2 3 1.086460679420 119.95878008 180.00397978 H 2 1 3 1.086398623560 120.03334045 179.99715126 H 3 2 1 1.085021313178 121.69916370 179.99453822 C 5 4 3 1.499091755708 122.01147561 180.01914053 C 11 5 4 1.491103777245 117.33801626 0.00000000 C 12 11 5 1.422110855799 120.42619279 0.00000000 C 4 3 2 1.487122465165 119.24744120 179.97933307 C 12 11 5 1.407914400555 121.08553131 179.99040816 C 15 12 11 1.415913460577 119.33631240 179.95995696 C 16 15 12 1.387353511525 121.45372897 0.03198819 C 13 12 11 1.393587827125 120.95021595 180.02034813 O 11 5 4 1.225267865545 119.91795666 179.99146948 O 14 4 3 1.228805786771 121.14126198 0.00000000 O 15 12 11 1.349108573822 122.35047555 359.95432165 H 21 15 12 0.970711059875 107.30875529 180.00792123 O 16 15 12 1.370829826667 114.12983349 180.02922553 H 23 16 15 0.965391773603 110.38772361 180.08594811 H 17 16 15 1.088012940860 119.93002340 179.99090578 H 18 13 12 1.083965833998 118.30914175 180.00595024 --------------------------- INTERNAL COORDINATES (A.U.) --------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 2.647394926288 0.00000000 0.00000000 C 2 1 0 2.630069968629 120.00038915 0.00000000 C 3 2 1 2.647750788428 120.09356100 0.00000000 C 4 3 2 2.657217800981 119.96649371 0.00000000 C 1 2 3 2.631275832027 120.18019912 0.00000000 H 6 1 2 2.050082723076 121.66197164 179.99226474 H 1 2 3 2.053113139377 119.95878008 180.00397978 H 2 1 3 2.052995870798 120.03334045 179.99715126 H 3 2 1 2.050393131374 121.69916370 179.99453822 C 5 4 3 2.832872867908 122.01147561 180.01914053 C 11 5 4 2.817777776248 117.33801626 0.00000000 C 12 11 5 2.687400049536 120.42619279 0.00000000 C 4 3 2 2.810254186763 119.24744120 179.97933307 C 12 11 5 2.660572637053 121.08553131 179.99040816 C 15 12 11 2.675688669822 119.33631240 179.95995696 C 16 15 12 2.621718187716 121.45372897 0.03198819 C 13 12 11 2.633499336832 120.95021595 180.02034813 O 11 5 4 2.315420706574 119.91795666 179.99146948 O 14 4 3 2.322106408774 121.14126198 0.00000000 O 15 12 11 2.549445729449 122.35047555 359.95432165 H 21 15 12 1.834378058332 107.30875529 180.00792123 O 16 15 12 2.590492948612 114.12983349 180.02922553 H 23 16 15 1.824326064051 110.38772361 180.08594811 H 17 16 15 2.056046488387 119.93002340 179.99090578 H 18 13 12 2.048398564783 118.30914175 180.00595024 --------------------- BASIS SET INFORMATION --------------------- There are 3 groups of distinct atoms Group 1 Type C : 12s6p1d contracted to 5s4p1d pattern {63111/3111/1} Group 2 Type H : 6s1p contracted to 4s1p pattern {3111/1} Group 3 Type O : 12s6p1d contracted to 5s4p1d pattern {63111/3111/1} 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 6H basis set group => 2 Atom 7H basis set group => 2 Atom 8H basis set group => 2 Atom 9H basis set group => 2 Atom 10C basis set group => 1 Atom 11C basis set group => 1 Atom 12C basis set group => 1 Atom 13C basis set group => 1 Atom 14C basis set group => 1 Atom 15C basis set group => 1 Atom 16C basis set group => 1 Atom 17C basis set group => 1 Atom 18O basis set group => 3 Atom 19O basis set group => 3 Atom 20O basis set group => 3 Atom 21H basis set group => 2 Atom 22O basis set group => 3 Atom 23H basis set group => 2 Atom 24H basis set group => 2 Atom 25H basis set group => 2 --------------------------------- AUXILIARY/J BASIS SET INFORMATION --------------------------------- There are 3 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} Group 3 Type O : 12s5p4d2f1g contracted to 6s4p3d1f1g pattern {711111/2111/211/2/1} 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 6H basis set group => 2 Atom 7H basis set group => 2 Atom 8H basis set group => 2 Atom 9H basis set group => 2 Atom 10C basis set group => 1 Atom 11C basis set group => 1 Atom 12C basis set group => 1 Atom 13C basis set group => 1 Atom 14C basis set group => 1 Atom 15C basis set group => 1 Atom 16C basis set group => 1 Atom 17C basis set group => 1 Atom 18O basis set group => 3 Atom 19O basis set group => 3 Atom 20O basis set group => 3 Atom 21H basis set group => 2 Atom 22O basis set group => 3 Atom 23H basis set group => 2 Atom 24H basis set group => 2 Atom 25H basis set group => 2 ************************************************************ * 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 /home/nevada/orca_radni/CYSC2023/Alizarin/alizarin_uv_cam-b3lyp.SHARKINP.tmp ... ok ---------------------- SHARK INTEGRAL PACKAGE ---------------------- Number of atoms ... 26 Number of basis functions ... 452 Number of shells ... 220 Maximum angular momentum ... 2 Integral batch strategy ... SHARK/LIBINT Hybrid RI-J (if used) integral strategy ... SPLIT-RIJ (Revised 2003 algorithm where possible) Printlevel ... 1 Contraction scheme used ... SEGMENTED contraction Coulomb Range Separation ... NOT USED Exchange Range Separation ... Long Range Mu parameter ... 0.330000 Scaling (regular/separated) ... 0.190000 0.460000 Finite Nucleus Model ... NOT USED Auxiliary Coulomb fitting basis ... AVAILABLE # of basis functions in Aux-J ... 970 # of shells in Aux-J ... 310 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 ( 0.1 sec) Dimension = 220 Organizing shell pair data ... done ( 0.1 sec) Shell pair information Total number of shell pairs ... 24310 Shell pairs after pre-screening ... 19830 Total number of primitive shell pairs ... 79803 Primitive shell pairs kept ... 44383 la=0 lb=0: 5954 shell pairs la=1 lb=0: 8121 shell pairs la=1 lb=1: 2793 shell pairs la=2 lb=0: 1670 shell pairs la=2 lb=1: 1161 shell pairs la=2 lb=2: 131 shell pairs Calculating one electron integrals ... done ( 0.0 sec) Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.0 sec) Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 1222.580928159466 Eh SHARK setup successfully completed in 0.3 seconds Maximum memory used throughout the entire GTOINT-calculation: 29.8 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 .... WB88 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 .... 0.190000 Scaling of DF-GGA-X ScalDFX .... 0.350000 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 Long-range corrected/Screened/Range-Separated Hybrid DFT is turned on Amount of maximum screened exact exchange .... 0.460000 Range separation parameter mu (erf(mu*r12)/r12) .... 0.330000 RI-approximation to the Coulomb term is turned on Number of AuxJ basis functions .... 970 RIJ-COSX (HFX calculated with COS-X)).... on General Settings: Integral files IntName .... /home/nevada/orca_radni/CYSC2023/Alizarin/alizarin_uv_cam-b3lyp Hartree-Fock type HFTyp .... RHF Total Charge Charge .... 0 Multiplicity Mult .... 1 Number of Electrons NEL .... 124 Basis Dimension Dim .... 452 Nuclear Repulsion ENuc .... 1222.5809281595 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 .... 1 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 ... 6.598e-08 Time for diagonalization ... 0.026 sec Threshold for overlap eigenvalues ... 1.000e-08 Number of eigenvalues below threshold ... 0 Time for construction of square roots ... 0.022 sec Total time needed ... 0.050 sec Time for model grid setup = 0.195 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 ... done ( 0.2 sec) Reading the grid ... done Mapping shells ... done Starting the XC term evaluation ... done ( 0.2 sec) promolecular density results # of electrons = 123.990093653 EX = -106.584812604 EC = -4.197514458 EX+EC = -110.782327061 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 ( 0.6 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 ... 139416 Total number of batches ... 2191 Average number of points per batch ... 63 Average number of grid points per atom ... 5362 Time for grid setup = 0.822 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 ... 17527 Total number of batches ... 289 Average number of points per batch ... 60 Average number of grid points per atom ... 674 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 ... 43567 Total number of batches ... 697 Average number of points per batch ... 62 Average number of grid points per atom ... 1676 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 ... 95770 Total number of batches ... 1508 Average number of points per batch ... 63 Average number of grid points per atom ... 3683 UseSFitting ... on Time for X-Grid setup = 0.951 sec -------------- SCF ITERATIONS -------------- ITER Energy Delta-E Max-DP RMS-DP [F,P] Damp *** Starting incremental Fock matrix formation *** 0 -838.6725538899 0.00000000000020.60624066 0.08474717 0.2701748 0.7000 1 -838.8370488079 -0.16449491806210.22910119 0.08368434 0.1116748 0.7000 ***Turning on DIIS*** 2 -838.9071430476 -0.07009423966754.41568693 0.37203577 0.0363627 0.0000 3 -839.0289311972 -0.12178814956824.20557954 0.11449290 0.0634622 0.0000 4 -839.0462369472 -0.01730575001226.06719175 0.14751143 0.0171176 0.0000 5 -839.0476730537 -0.00143610650483.98585373 0.49566044 0.0059855 0.0000 *** Initiating the SOSCF procedure *** *** Shutting down DIIS *** *** Re-Reading the Fockian *** *** Removing any level shift *** ITER Energy Delta-E Grad Rot Max-DP RMS-DP 6 -839.04782211 -0.0001490572 0.001699 0.001699 145.356085 0.994076 *** Restarting incremental Fock matrix formation *** 7 -839.04781329 0.0000088251 0.001246 0.005481 113.801843 0.494142 8 -839.04781575 -0.0000024638 0.000561 0.008835 233.618220 1.731864 9 -839.04781025 0.0000054968 0.000796 0.004691 69.361355 0.629921 10 -839.04785105 -0.0000407967 0.000232 0.001567 37.267451 0.244814 11 -839.04785192 -0.0000008723 0.000382 0.000572 83.136406 0.358201 12 -839.04783571 0.0000162074 0.000716 0.001753 76.476190 0.474249 13 -839.04783456 0.0000011555 0.000894 0.001456 68.819284 0.379059 14 -839.04783936 -0.0000048060 0.000297 0.001572 39.904088 0.315787 15 -839.04783688 0.0000024873 0.000506 0.000564 65.121504 0.355600 16 -839.04781787 0.0000190118 0.000831 0.077728 104907.080003 696.673351 17 -838.98516147 0.0626563932 0.012285 0.077054 104500.214493 694.880684 18 -839.04768524 -0.0625237634 0.000785 0.001249 184.337364 0.861164 19 -839.04763772 0.0000475188 0.001085 0.198684 473954.976984 2552.749878 WARNING: the maximum gradient error descreased on average only by a factor 0.7 during the last 20 iterations *** Initiating the TRAH-SCF procedure *** ***Rediagonalizing the Fockian in SOSCF/NRSCF*** TRAH GRIDX ---------- General Integration Accuracy IntAcc ... 3.067 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 ... 9401 Total number of batches ... 162 Average number of points per batch ... 58 Average number of grid points per atom ... 362 TRAH GRID --------- General Integration Accuracy IntAcc ... 3.467 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 ... off Rotationally invariant grid construction ... off Total number of grid points ... 21013 Total number of batches ... 343 Average number of points per batch ... 61 Average number of grid points per atom ... 808 -------------------------------------------------------------------------------------------- Iter. energy ||Error||_2 Shift TRadius Mac/Mic Rej. -------------------------------------------------------------------------------------------- 0 -838.862929562305 1.242508e+00 0.400 (TRAH MAcro) No 0 dE -1.068388e-01 2.148689e+00 -2.0786e-01 0.167 (TRAH MIcro) 0 dE -1.872909e-01 6.620603e-01 -3.4084e-01 0.315 (TRAH MIcro) 0 dE -1.964502e-01 5.872934e-02 -3.5442e-01 0.329 (TRAH MIcro) 0 dE -1.966945e-01 2.759060e-02 -3.5468e-01 0.330 (TRAH MIcro) 0 dE -1.967954e-01 9.324623e-03 -3.5473e-01 0.331 (TRAH MIcro) 1 -839.046599957483 1.165223e-01 0.480 (TRAH MAcro) No 1 dE -6.153301e-04 2.622451e-01 -1.2305e-03 0.011 (TRAH MIcro) 1 dE -1.209166e-03 4.055820e-02 -2.4168e-03 0.025 (TRAH MIcro) 1 dE -1.288014e-03 2.187813e-02 -2.5741e-03 0.027 (TRAH MIcro) 1 dE -1.296550e-03 3.067353e-03 -2.5910e-03 0.028 (TRAH MIcro) 2 -839.047900181728 3.007255e-03 0.576 (TRAH MAcro) No 2 dE -1.774482e-07 5.391684e-03 -3.5493e-07 0.000 (TRAH MIcro) 2 dE -6.982930e-07 1.431711e-03 -1.3966e-06 0.001 (TRAH MIcro) 2 dE -8.802866e-07 5.751321e-04 -1.7606e-06 0.001 (TRAH MIcro) 2 dE -8.934332e-07 2.079347e-04 -1.7869e-06 0.001 (TRAH MIcro) 3 -839.047901039045 2.084786e-04 (NR MAcro) 3 dE -3.205381e-09 1.083089e-04 (NR MIcro) 3 dE -4.762566e-09 5.304438e-05 (NR MIcro) 3 dE -4.963432e-09 2.792543e-05 (NR MIcro) 3 dE -5.028389e-09 1.004402e-05 (NR MIcro) 3 dE -5.034403e-09 3.807550e-06 (NR MIcro) 4 -839.047901047344 3.848703e-06 (NR MAcro) ***************************************************** * SUCCESS * * SCF CONVERGED AFTER 43 CYCLES * ***************************************************** Old exchange energy = -30.320932807 Eh New exchange energy = -30.320912937 Eh Exchange energy change after final integration = 0.000019871 Eh Total energy after final integration = -839.047881177 Eh Final COS-X integration done in = 19.009 sec ---------------- TOTAL SCF ENERGY ---------------- Total Energy : -839.04788118 Eh -22831.65359 eV Components: Nuclear Repulsion : 1222.58092816 Eh 33268.11837 eV Electronic Energy : -2061.62880934 Eh -56099.77196 eV One Electron Energy: -3569.56929711 Eh -97132.91872 eV Two Electron Energy: 1507.94048778 Eh 41033.14676 eV Max COSX asymmetry : 0.00010789 Eh 0.00294 eV Virial components: Potential Energy : -1675.07327543 Eh -45581.06112 eV Kinetic Energy : 836.02539425 Eh 22749.40754 eV Virial Ratio : 2.00361531 DFT components: N(Alpha) : 61.999965754470 electrons N(Beta) : 61.999965754470 electrons N(Total) : 123.999931508941 electrons E(XC) : -82.722189646525 Eh DFET-embed. en. : 0.000000000000 Eh --------------- SCF CONVERGENCE --------------- Last Energy change ... -8.2982e-09 Tolerance : 1.0000e-06 Last Orbital Gradient ... 3.8487e-06 Tolerance : 5.0000e-05 Last Orbital Rotation ... 9.4692e-05 **** THE GBW FILE WAS UPDATED (/home/nevada/orca_radni/CYSC2023/Alizarin/alizarin_uv_cam-b3lyp.gbw) **** **** DENSITY /home/nevada/orca_radni/CYSC2023/Alizarin/alizarin_uv_cam-b3lyp.scfp WAS UPDATED **** **** ENERGY FILE WAS UPDATED (/home/nevada/orca_radni/CYSC2023/Alizarin/alizarin_uv_cam-b3lyp.en.tmp) **** **** THE GBW FILE WAS UPDATED (/home/nevada/orca_radni/CYSC2023/Alizarin/alizarin_uv_cam-b3lyp.gbw) **** **** DENSITY /home/nevada/orca_radni/CYSC2023/Alizarin/alizarin_uv_cam-b3lyp.scfp WAS UPDATED **** ---------------- ORBITAL ENERGIES ---------------- NO OCC E(Eh) E(eV) 0 2.0000 -19.269916 -524.3611 1 2.0000 -19.241742 -523.5944 2 2.0000 -19.193749 -522.2885 3 2.0000 -19.190125 -522.1899 4 2.0000 -10.352178 -281.6971 5 2.0000 -10.351751 -281.6855 6 2.0000 -10.345294 -281.5098 7 2.0000 -10.344008 -281.4748 8 2.0000 -10.285871 -279.8928 9 2.0000 -10.284231 -279.8482 10 2.0000 -10.280633 -279.7503 11 2.0000 -10.277878 -279.6753 12 2.0000 -10.277056 -279.6529 13 2.0000 -10.272723 -279.5350 14 2.0000 -10.270938 -279.4864 15 2.0000 -10.270301 -279.4691 16 2.0000 -10.267784 -279.4006 17 2.0000 -10.266343 -279.3614 18 2.0000 -1.196641 -32.5623 19 2.0000 -1.160242 -31.5718 20 2.0000 -1.133015 -30.8309 21 2.0000 -1.128735 -30.7144 22 2.0000 -0.974386 -26.5144 23 2.0000 -0.962453 -26.1897 24 2.0000 -0.893114 -24.3029 25 2.0000 -0.857090 -23.3226 26 2.0000 -0.853251 -23.2181 27 2.0000 -0.849062 -23.1042 28 2.0000 -0.773819 -21.0567 29 2.0000 -0.748106 -20.3570 30 2.0000 -0.736592 -20.0437 31 2.0000 -0.696281 -18.9468 32 2.0000 -0.675749 -18.3881 33 2.0000 -0.667372 -18.1601 34 2.0000 -0.643647 -17.5145 35 2.0000 -0.609286 -16.5795 36 2.0000 -0.594595 -16.1797 37 2.0000 -0.579190 -15.7606 38 2.0000 -0.560540 -15.2531 39 2.0000 -0.556405 -15.1405 40 2.0000 -0.543309 -14.7842 41 2.0000 -0.529116 -14.3980 42 2.0000 -0.520791 -14.1714 43 2.0000 -0.513148 -13.9635 44 2.0000 -0.511525 -13.9193 45 2.0000 -0.510785 -13.8992 46 2.0000 -0.502172 -13.6648 47 2.0000 -0.486522 -13.2389 48 2.0000 -0.478673 -13.0254 49 2.0000 -0.463074 -12.6009 50 2.0000 -0.460108 -12.5202 51 2.0000 -0.451706 -12.2915 52 2.0000 -0.442214 -12.0333 53 2.0000 -0.441570 -12.0157 54 2.0000 -0.426656 -11.6099 55 2.0000 -0.414098 -11.2682 56 2.0000 -0.341012 -9.2794 57 2.0000 -0.334945 -9.1143 58 2.0000 -0.325972 -8.8702 59 2.0000 -0.325254 -8.8506 60 2.0000 -0.324395 -8.8272 61 2.0000 -0.295417 -8.0387 62 0.0000 -0.068262 -1.8575 63 0.0000 -0.022922 -0.6237 64 0.0000 -0.004838 -0.1316 65 0.0000 0.010137 0.2759 66 0.0000 0.017217 0.4685 67 0.0000 0.023868 0.6495 68 0.0000 0.027292 0.7427 69 0.0000 0.034747 0.9455 70 0.0000 0.036591 0.9957 71 0.0000 0.051272 1.3952 72 0.0000 0.061466 1.6726 73 0.0000 0.065622 1.7857 74 0.0000 0.067657 1.8410 75 0.0000 0.076340 2.0773 76 0.0000 0.081284 2.2118 77 0.0000 0.085245 2.3196 78 0.0000 0.090596 2.4652 79 0.0000 0.093178 2.5355 80 0.0000 0.097208 2.6452 81 0.0000 0.101114 2.7515 82 0.0000 0.106197 2.8898 83 0.0000 0.114925 3.1273 84 0.0000 0.115277 3.1368 85 0.0000 0.119761 3.2589 86 0.0000 0.119873 3.2619 87 0.0000 0.129476 3.5232 88 0.0000 0.130860 3.5609 89 0.0000 0.134327 3.6552 90 0.0000 0.139742 3.8026 91 0.0000 0.143530 3.9056 92 0.0000 0.145085 3.9480 93 0.0000 0.146912 3.9977 94 0.0000 0.153548 4.1782 95 0.0000 0.155883 4.2418 96 0.0000 0.155917 4.2427 97 0.0000 0.162415 4.4195 98 0.0000 0.168067 4.5733 99 0.0000 0.169700 4.6178 100 0.0000 0.172784 4.7017 101 0.0000 0.177332 4.8255 102 0.0000 0.181125 4.9287 103 0.0000 0.189421 5.1544 104 0.0000 0.191682 5.2159 105 0.0000 0.197699 5.3797 106 0.0000 0.201211 5.4752 107 0.0000 0.205167 5.5829 108 0.0000 0.213703 5.8152 109 0.0000 0.217611 5.9215 110 0.0000 0.220273 5.9939 111 0.0000 0.220913 6.0113 112 0.0000 0.226590 6.1658 113 0.0000 0.237330 6.4581 114 0.0000 0.244319 6.6483 115 0.0000 0.245167 6.6713 116 0.0000 0.246827 6.7165 117 0.0000 0.248320 6.7571 118 0.0000 0.256711 6.9855 119 0.0000 0.259944 7.0734 120 0.0000 0.263828 7.1791 121 0.0000 0.269321 7.3286 122 0.0000 0.271201 7.3798 123 0.0000 0.272295 7.4095 124 0.0000 0.277540 7.5523 125 0.0000 0.279681 7.6105 126 0.0000 0.281029 7.6472 127 0.0000 0.285782 7.7765 128 0.0000 0.289999 7.8913 129 0.0000 0.291450 7.9308 130 0.0000 0.297620 8.0987 131 0.0000 0.302670 8.2361 132 0.0000 0.305793 8.3211 133 0.0000 0.315079 8.5737 134 0.0000 0.319356 8.6901 135 0.0000 0.326880 8.8948 136 0.0000 0.330631 8.9969 137 0.0000 0.332134 9.0378 138 0.0000 0.337948 9.1960 139 0.0000 0.340050 9.2532 140 0.0000 0.342467 9.3190 141 0.0000 0.349677 9.5152 142 0.0000 0.352252 9.5853 143 0.0000 0.354633 9.6501 144 0.0000 0.357729 9.7343 145 0.0000 0.360305 9.8044 146 0.0000 0.367762 10.0073 147 0.0000 0.375658 10.2222 148 0.0000 0.377977 10.2853 149 0.0000 0.382816 10.4169 150 0.0000 0.382984 10.4215 151 0.0000 0.386667 10.5218 152 0.0000 0.395473 10.7614 153 0.0000 0.403178 10.9710 154 0.0000 0.407019 11.0756 155 0.0000 0.410909 11.1814 156 0.0000 0.416051 11.3213 157 0.0000 0.420166 11.4333 158 0.0000 0.427673 11.6376 159 0.0000 0.434444 11.8218 160 0.0000 0.440480 11.9861 161 0.0000 0.453757 12.3474 162 0.0000 0.460755 12.5378 163 0.0000 0.464353 12.6357 164 0.0000 0.465214 12.6591 165 0.0000 0.487098 13.2546 166 0.0000 0.508587 13.8393 167 0.0000 0.514774 14.0077 168 0.0000 0.518142 14.0994 169 0.0000 0.519702 14.1418 170 0.0000 0.538233 14.6461 171 0.0000 0.550116 14.9694 172 0.0000 0.561922 15.2907 173 0.0000 0.569115 15.4864 174 0.0000 0.585140 15.9225 175 0.0000 0.589051 16.0289 176 0.0000 0.592337 16.1183 177 0.0000 0.596363 16.2279 178 0.0000 0.605261 16.4700 179 0.0000 0.614906 16.7324 180 0.0000 0.623183 16.9577 181 0.0000 0.628918 17.1137 182 0.0000 0.640479 17.4283 183 0.0000 0.642946 17.4954 184 0.0000 0.649169 17.6648 185 0.0000 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0.0000 0.971315 26.4308 222 0.0000 0.979140 26.6438 223 0.0000 0.984850 26.7991 224 0.0000 1.002294 27.2738 225 0.0000 1.011893 27.5350 226 0.0000 1.015659 27.6375 227 0.0000 1.026209 27.9246 228 0.0000 1.027385 27.9566 229 0.0000 1.042424 28.3658 230 0.0000 1.048174 28.5223 231 0.0000 1.054597 28.6970 232 0.0000 1.061622 28.8882 233 0.0000 1.066591 29.0234 234 0.0000 1.069807 29.1109 235 0.0000 1.088897 29.6304 236 0.0000 1.095877 29.8203 237 0.0000 1.096029 29.8245 238 0.0000 1.104119 30.0446 239 0.0000 1.124530 30.6000 240 0.0000 1.136293 30.9201 241 0.0000 1.147903 31.2360 242 0.0000 1.163411 31.6580 243 0.0000 1.170215 31.8432 244 0.0000 1.175700 31.9924 245 0.0000 1.187582 32.3157 246 0.0000 1.203268 32.7426 247 0.0000 1.208092 32.8739 248 0.0000 1.214231 33.0409 249 0.0000 1.218926 33.1687 250 0.0000 1.235260 33.6131 251 0.0000 1.243008 33.8240 252 0.0000 1.262909 34.3655 253 0.0000 1.272722 34.6325 254 0.0000 1.278988 34.8030 255 0.0000 1.290105 35.1056 256 0.0000 1.301355 35.4117 257 0.0000 1.309714 35.6391 258 0.0000 1.325484 36.0683 259 0.0000 1.349751 36.7286 260 0.0000 1.358716 36.9725 261 0.0000 1.387479 37.7552 262 0.0000 1.399897 38.0931 263 0.0000 1.409807 38.3628 264 0.0000 1.427890 38.8549 265 0.0000 1.436614 39.0922 266 0.0000 1.472908 40.0799 267 0.0000 1.485094 40.4115 268 0.0000 1.511892 41.1407 269 0.0000 1.523684 41.4615 270 0.0000 1.532312 41.6963 271 0.0000 1.550747 42.1980 272 0.0000 1.559441 42.4345 273 0.0000 1.572559 42.7915 274 0.0000 1.574332 42.8398 275 0.0000 1.576457 42.8976 276 0.0000 1.594700 43.3940 277 0.0000 1.607315 43.7373 278 0.0000 1.617558 44.0160 279 0.0000 1.624140 44.1951 280 0.0000 1.641743 44.6741 281 0.0000 1.649579 44.8873 282 0.0000 1.678656 45.6785 283 0.0000 1.681768 45.7632 284 0.0000 1.690405 45.9983 285 0.0000 1.706516 46.4367 286 0.0000 1.724484 46.9256 287 0.0000 1.730340 47.0849 288 0.0000 1.745866 47.5074 289 0.0000 1.760490 47.9054 290 0.0000 1.775733 48.3202 291 0.0000 1.791439 48.7475 292 0.0000 1.791827 48.7581 293 0.0000 1.812939 49.3326 294 0.0000 1.824634 49.6508 295 0.0000 1.827587 49.7312 296 0.0000 1.846690 50.2510 297 0.0000 1.884130 51.2698 298 0.0000 1.885703 51.3126 299 0.0000 1.903782 51.8045 300 0.0000 1.911914 52.0258 301 0.0000 1.930815 52.5401 302 0.0000 1.951624 53.1064 303 0.0000 1.957548 53.2676 304 0.0000 1.961992 53.3885 305 0.0000 1.963488 53.4292 306 0.0000 1.973139 53.6918 307 0.0000 1.997105 54.3440 308 0.0000 2.000661 54.4408 309 0.0000 2.012989 54.7762 310 0.0000 2.018129 54.9161 311 0.0000 2.030756 55.2597 312 0.0000 2.042889 55.5898 313 0.0000 2.047052 55.7031 314 0.0000 2.057936 55.9993 315 0.0000 2.072272 56.3894 316 0.0000 2.088937 56.8429 317 0.0000 2.113940 57.5232 318 0.0000 2.130095 57.9628 319 0.0000 2.134412 58.0803 320 0.0000 2.151323 58.5405 321 0.0000 2.155012 58.6409 322 0.0000 2.176046 59.2132 323 0.0000 2.207584 60.0714 324 0.0000 2.218792 60.3764 325 0.0000 2.246972 61.1432 326 0.0000 2.248986 61.1980 327 0.0000 2.271104 61.7999 328 0.0000 2.328552 63.3631 329 0.0000 2.340154 63.6788 330 0.0000 2.357855 64.1605 331 0.0000 2.386357 64.9361 332 0.0000 2.387935 64.9790 333 0.0000 2.430733 66.1436 334 0.0000 2.432404 66.1891 335 0.0000 2.442157 66.4545 336 0.0000 2.501003 68.0557 337 0.0000 2.512797 68.3767 338 0.0000 2.550724 69.4087 339 0.0000 2.562919 69.7406 340 0.0000 2.597593 70.6841 341 0.0000 2.653308 72.2002 342 0.0000 2.673809 72.7580 343 0.0000 2.676369 72.8277 344 0.0000 2.683614 73.0248 345 0.0000 2.695057 73.3362 346 0.0000 2.701306 73.5063 347 0.0000 2.727532 74.2199 348 0.0000 2.772077 75.4321 349 0.0000 2.780112 75.6507 350 0.0000 2.785619 75.8006 351 0.0000 2.797217 76.1161 352 0.0000 2.807032 76.3832 353 0.0000 2.810617 76.4808 354 0.0000 2.816581 76.6431 355 0.0000 2.828130 76.9573 356 0.0000 2.832721 77.0823 357 0.0000 2.838183 77.2309 358 0.0000 2.839213 77.2589 359 0.0000 2.864907 77.9581 360 0.0000 2.872114 78.1542 361 0.0000 2.887741 78.5794 362 0.0000 2.894188 78.7549 363 0.0000 2.905015 79.0495 364 0.0000 2.912749 79.2599 365 0.0000 2.922994 79.5387 366 0.0000 2.942665 80.0740 367 0.0000 2.959646 80.5361 368 0.0000 2.993308 81.4521 369 0.0000 3.008672 81.8701 370 0.0000 3.012358 81.9704 371 0.0000 3.032627 82.5220 372 0.0000 3.062080 83.3234 373 0.0000 3.071848 83.5892 374 0.0000 3.116632 84.8079 375 0.0000 3.135758 85.3283 376 0.0000 3.141643 85.4885 377 0.0000 3.152992 85.7973 378 0.0000 3.158946 85.9593 379 0.0000 3.162904 86.0670 380 0.0000 3.204869 87.2089 381 0.0000 3.229228 87.8718 382 0.0000 3.248006 88.3827 383 0.0000 3.275008 89.1175 384 0.0000 3.275119 89.1205 385 0.0000 3.295273 89.6689 386 0.0000 3.305521 89.9478 387 0.0000 3.347201 91.0820 388 0.0000 3.409929 92.7889 389 0.0000 3.415036 92.9278 390 0.0000 3.418772 93.0295 391 0.0000 3.434472 93.4567 392 0.0000 3.479963 94.6946 393 0.0000 3.497928 95.1835 394 0.0000 3.518903 95.7542 395 0.0000 3.542967 96.4090 396 0.0000 3.577366 97.3451 397 0.0000 3.600893 97.9853 398 0.0000 3.621430 98.5441 399 0.0000 3.639761 99.0429 400 0.0000 3.654000 99.4304 401 0.0000 3.664798 99.7242 402 0.0000 3.674481 99.9877 403 0.0000 3.740201 101.7760 404 0.0000 3.788537 103.0913 405 0.0000 3.870537 105.3227 406 0.0000 3.893166 105.9384 407 0.0000 3.943024 107.2951 408 0.0000 3.981566 108.3439 409 0.0000 4.002547 108.9148 410 0.0000 4.099464 111.5521 411 0.0000 4.128001 112.3286 412 0.0000 4.151965 112.9807 413 0.0000 4.214229 114.6750 414 0.0000 4.248223 115.6000 415 0.0000 4.285917 116.6257 416 0.0000 4.317366 117.4815 417 0.0000 4.351354 118.4064 418 0.0000 4.523127 123.0805 419 0.0000 4.817750 131.0977 420 0.0000 4.898895 133.3057 421 0.0000 4.918090 133.8280 422 0.0000 5.013236 136.4171 423 0.0000 5.098759 138.7443 424 0.0000 5.126553 139.5006 425 0.0000 5.142457 139.9334 426 0.0000 5.326655 144.9457 427 0.0000 5.351133 145.6117 428 0.0000 5.518804 150.1743 429 0.0000 5.589295 152.0924 430 0.0000 5.762243 156.7986 431 0.0000 5.822584 158.4406 432 0.0000 5.867026 159.6499 433 0.0000 5.908478 160.7779 434 0.0000 23.563060 641.1835 435 0.0000 23.692022 644.6927 436 0.0000 23.923040 650.9790 437 0.0000 23.940799 651.4623 438 0.0000 23.967072 652.1772 439 0.0000 23.987946 652.7452 440 0.0000 24.004391 653.1927 441 0.0000 24.014183 653.4591 442 0.0000 24.059161 654.6830 443 0.0000 24.093304 655.6121 444 0.0000 24.121150 656.3699 445 0.0000 24.140380 656.8931 446 0.0000 24.206072 658.6807 447 0.0000 24.230242 659.3384 448 0.0000 49.931820 1358.7139 449 0.0000 50.023780 1361.2163 450 0.0000 50.088321 1362.9725 451 0.0000 50.138680 1364.3429 ******************************** * MULLIKEN POPULATION ANALYSIS * ******************************** ----------------------- MULLIKEN ATOMIC CHARGES ----------------------- 0 C : -0.283016 1 C : -0.379565 2 C : 0.346248 3 C : 1.348009 4 C : 0.405999 5 C : -0.017281 6 H : 0.189341 7 H : 0.190035 8 H : 0.186864 9 H : 0.193794 10 C : -1.391673 11 C : 1.307080 12 C : -0.214895 13 C : -2.052954 14 C : 0.402449 15 C : -0.391940 16 C : 0.401192 17 C : -0.361279 18 O : -0.174625 19 O : -0.204565 20 O : -0.195397 21 H : 0.326179 22 O : -0.286207 23 H : 0.288382 24 H : 0.174736 25 H : 0.193089 Sum of atomic charges: 0.0000000 -------------------------------- MULLIKEN REDUCED ORBITAL CHARGES -------------------------------- 0 C s : 3.313249 s : 3.313249 pz : 0.956277 p : 2.911496 px : 1.003764 py : 0.951455 dz2 : 0.003868 d : 0.058272 dxz : 0.005870 dyz : 0.008159 dx2y2 : 0.018190 dxy : 0.022185 1 C s : 3.372977 s : 3.372977 pz : 0.960098 p : 2.948419 px : 1.050911 py : 0.937410 dz2 : 0.003886 d : 0.058170 dxz : 0.005010 dyz : 0.008927 dx2y2 : 0.019788 dxy : 0.020558 2 C s : 2.667567 s : 2.667567 pz : 0.947027 p : 2.928705 px : 0.721473 py : 1.260205 dz2 : 0.003959 d : 0.057481 dxz : 0.010330 dyz : 0.003993 dx2y2 : 0.022340 dxy : 0.016858 3 C s : 1.829518 s : 1.829518 pz : 0.950917 p : 2.755420 px : 0.483144 py : 1.321359 dz2 : 0.004506 d : 0.067053 dxz : 0.007392 dyz : 0.009936 dx2y2 : 0.020852 dxy : 0.024366 4 C s : 2.057178 s : 2.057178 pz : 0.937643 p : 3.470326 px : 0.919356 py : 1.613328 dz2 : 0.004502 d : 0.066497 dxz : 0.006738 dyz : 0.010719 dx2y2 : 0.022092 dxy : 0.022445 5 C s : 2.955118 s : 2.955118 pz : 0.947111 p : 3.004906 px : 0.734922 py : 1.322873 dz2 : 0.003961 d : 0.057257 dxz : 0.010175 dyz : 0.003980 dx2y2 : 0.021378 dxy : 0.017763 6 H s : 0.785138 s : 0.785138 pz : 0.005059 p : 0.025521 px : 0.004659 py : 0.015803 7 H s : 0.785578 s : 0.785578 pz : 0.005406 p : 0.024387 px : 0.011457 py : 0.007523 8 H s : 0.788719 s : 0.788719 pz : 0.005431 p : 0.024418 px : 0.012910 py : 0.006076 9 H s : 0.780809 s : 0.780809 pz : 0.005100 p : 0.025397 px : 0.004297 py : 0.016000 10 C s : 3.984459 s : 3.984459 pz : 0.873097 p : 3.260288 px : 1.661635 py : 0.725556 dz2 : 0.005990 d : 0.146927 dxz : 0.009062 dyz : 0.029789 dx2y2 : 0.030002 dxy : 0.072083 11 C s : 2.289273 s : 2.289273 pz : 0.952062 p : 2.340953 px : 0.059218 py : 1.329673 dz2 : 0.004735 d : 0.062695 dxz : 0.007844 dyz : 0.009608 dx2y2 : 0.018342 dxy : 0.022165 12 C s : 2.534176 s : 2.534176 pz : 0.977014 p : 3.614008 px : 0.724774 py : 1.912219 dz2 : 0.004606 d : 0.066711 dxz : 0.006497 dyz : 0.011849 dx2y2 : 0.022191 dxy : 0.021569 13 C s : 4.721399 s : 4.721399 pz : 0.846138 p : 3.184949 px : 1.452913 py : 0.885898 dz2 : 0.006000 d : 0.146605 dxz : 0.009716 dyz : 0.030138 dx2y2 : 0.031038 dxy : 0.069712 14 C s : 2.036210 s : 2.036210 pz : 1.024177 p : 3.440883 px : 1.376875 py : 1.039831 dz2 : 0.007120 d : 0.120457 dxz : 0.011089 dyz : 0.029667 dx2y2 : 0.033694 dxy : 0.038887 15 C s : 3.597576 s : 3.597576 pz : 1.014000 p : 2.680082 px : 0.753261 py : 0.912822 dz2 : 0.007093 d : 0.114282 dxz : 0.022171 dyz : 0.015417 dx2y2 : 0.030093 dxy : 0.039508 16 C s : 2.709129 s : 2.709129 pz : 1.028469 p : 2.833225 px : 1.101640 py : 0.703116 dz2 : 0.004179 d : 0.056454 dxz : 0.006083 dyz : 0.009472 dx2y2 : 0.018649 dxy : 0.018070 17 C s : 3.237986 s : 3.237986 pz : 0.959769 p : 3.064983 px : 0.753231 py : 1.351983 dz2 : 0.004091 d : 0.058311 dxz : 0.011700 dyz : 0.004009 dx2y2 : 0.020906 dxy : 0.017604 18 O s : 3.924777 s : 3.924777 pz : 1.288014 p : 4.233645 px : 1.740545 py : 1.205086 dz2 : 0.001887 d : 0.016203 dxz : 0.000038 dyz : 0.004863 dx2y2 : 0.005940 dxy : 0.003476 19 O s : 3.920748 s : 3.920748 pz : 1.322379 p : 4.268043 px : 1.736526 py : 1.209138 dz2 : 0.001840 d : 0.015774 dxz : 0.000054 dyz : 0.004672 dx2y2 : 0.005796 dxy : 0.003413 20 O s : 3.851947 s : 3.851947 pz : 1.775163 p : 4.328887 px : 1.272526 py : 1.281198 dz2 : 0.002227 d : 0.014563 dxz : 0.000458 dyz : 0.002411 dx2y2 : 0.007854 dxy : 0.001614 21 H s : 0.605821 s : 0.605821 pz : 0.020405 p : 0.068000 px : 0.031680 py : 0.015916 22 O s : 3.782482 s : 3.782482 pz : 1.839076 p : 4.490891 px : 1.182347 py : 1.469467 dz2 : 0.002028 d : 0.012835 dxz : 0.001178 dyz : 0.001245 dx2y2 : 0.001521 dxy : 0.006864 23 H s : 0.646398 s : 0.646398 pz : 0.020270 p : 0.065219 px : 0.024268 py : 0.020681 24 H s : 0.799936 s : 0.799936 pz : 0.006058 p : 0.025328 px : 0.010981 py : 0.008290 25 H s : 0.780958 s : 0.780958 pz : 0.005338 p : 0.025953 px : 0.004822 py : 0.015792 ******************************* * LOEWDIN POPULATION ANALYSIS * ******************************* ---------------------- LOEWDIN ATOMIC CHARGES ---------------------- 0 C : -0.023099 1 C : -0.026222 2 C : 0.004765 3 C : -0.068269 4 C : -0.060223 5 C : 0.003552 6 H : 0.079882 7 H : 0.060923 8 H : 0.060676 9 H : 0.079098 10 C : 0.049843 11 C : -0.059050 12 C : -0.068100 13 C : 0.046425 14 C : 0.031206 15 C : -0.007792 16 C : -0.038998 17 C : 0.001716 18 O : -0.142996 19 O : -0.181248 20 O : -0.030501 21 H : 0.118228 22 O : -0.096584 23 H : 0.117592 24 H : 0.067168 25 H : 0.082006 ------------------------------- LOEWDIN REDUCED ORBITAL CHARGES ------------------------------- 0 C s : 2.780055 s : 2.780055 pz : 0.931743 p : 3.112166 px : 1.081090 py : 1.099333 dz2 : 0.008303 d : 0.130878 dxz : 0.010422 dyz : 0.015675 dx2y2 : 0.045268 dxy : 0.051210 1 C s : 2.779785 s : 2.779785 pz : 0.935814 p : 3.115635 px : 1.074000 py : 1.105821 dz2 : 0.008348 d : 0.130802 dxz : 0.008519 dyz : 0.017428 dx2y2 : 0.047894 dxy : 0.048615 2 C s : 2.770037 s : 2.770037 pz : 0.917321 p : 3.095428 px : 1.098372 py : 1.079734 dz2 : 0.008364 d : 0.129770 dxz : 0.020643 dyz : 0.006262 dx2y2 : 0.051382 dxy : 0.043118 3 C s : 2.758724 s : 2.758724 pz : 0.965858 p : 3.150407 px : 1.090434 py : 1.094116 dz2 : 0.012048 d : 0.159138 dxz : 0.014024 dyz : 0.019383 dx2y2 : 0.053313 dxy : 0.060370 4 C s : 2.761426 s : 2.761426 pz : 0.957244 p : 3.141202 px : 1.082828 py : 1.101130 dz2 : 0.012057 d : 0.157595 dxz : 0.012656 dyz : 0.020947 dx2y2 : 0.055408 dxy : 0.056526 5 C s : 2.769842 s : 2.769842 pz : 0.917662 p : 3.097147 px : 1.100964 py : 1.078521 dz2 : 0.008365 d : 0.129459 dxz : 0.020237 dyz : 0.006305 dx2y2 : 0.049841 dxy : 0.044711 6 H s : 0.847514 s : 0.847514 pz : 0.012936 p : 0.072604 px : 0.013331 py : 0.046337 7 H s : 0.869943 s : 0.869943 pz : 0.013570 p : 0.069134 px : 0.033390 py : 0.022173 8 H s : 0.870140 s : 0.870140 pz : 0.013633 p : 0.069183 px : 0.037584 py : 0.017966 9 H s : 0.848823 s : 0.848823 pz : 0.013011 p : 0.072079 px : 0.012273 py : 0.046795 10 C s : 2.760164 s : 2.760164 pz : 0.760746 p : 2.873643 px : 1.055495 py : 1.057402 dz2 : 0.019555 d : 0.316350 dxz : 0.016809 dyz : 0.050852 dx2y2 : 0.081309 dxy : 0.147824 11 C s : 2.753040 s : 2.753040 pz : 1.011085 p : 3.156060 px : 1.065567 py : 1.079408 dz2 : 0.012090 d : 0.149950 dxz : 0.014814 dyz : 0.018775 dx2y2 : 0.049579 dxy : 0.054692 12 C s : 2.756956 s : 2.756956 pz : 0.982600 p : 3.152964 px : 1.082907 py : 1.087456 dz2 : 0.011976 d : 0.158180 dxz : 0.012222 dyz : 0.023534 dx2y2 : 0.055651 dxy : 0.054796 13 C s : 2.762987 s : 2.762987 pz : 0.746874 p : 2.874957 px : 1.070539 py : 1.057544 dz2 : 0.019593 d : 0.315631 dxz : 0.017882 dyz : 0.051791 dx2y2 : 0.082811 dxy : 0.143553 14 C s : 2.733337 s : 2.733337 pz : 0.936926 p : 2.979819 px : 1.100443 py : 0.942450 dz2 : 0.017922 d : 0.255638 dxz : 0.020800 dyz : 0.054687 dx2y2 : 0.080619 dxy : 0.081610 15 C s : 2.741752 s : 2.741752 pz : 0.976220 p : 3.016862 px : 0.937820 py : 1.102822 dz2 : 0.018116 d : 0.249177 dxz : 0.041558 dyz : 0.029491 dx2y2 : 0.066696 dxy : 0.093316 16 C s : 2.765263 s : 2.765263 pz : 0.996075 p : 3.142537 px : 1.083568 py : 1.062894 dz2 : 0.009028 d : 0.131197 dxz : 0.011072 dyz : 0.018465 dx2y2 : 0.047651 dxy : 0.044981 17 C s : 2.763940 s : 2.763940 pz : 0.934002 p : 3.102183 px : 1.091729 py : 1.076452 dz2 : 0.008470 d : 0.132161 dxz : 0.023664 dyz : 0.006427 dx2y2 : 0.049214 dxy : 0.044385 18 O s : 3.497103 s : 3.497103 pz : 1.322973 p : 4.621720 px : 1.810313 py : 1.488434 dz2 : 0.003514 d : 0.024173 dxz : 0.000037 dyz : 0.005117 dx2y2 : 0.010632 dxy : 0.004874 19 O s : 3.499502 s : 3.499502 pz : 1.354363 p : 4.658111 px : 1.813092 py : 1.490656 dz2 : 0.003399 d : 0.023634 dxz : 0.000059 dyz : 0.004870 dx2y2 : 0.010412 dxy : 0.004895 20 O s : 3.366568 s : 3.366568 pz : 1.763847 p : 4.642692 px : 1.446585 py : 1.432260 dz2 : 0.003286 d : 0.021241 dxz : 0.000204 dyz : 0.003122 dx2y2 : 0.012098 dxy : 0.002531 21 H s : 0.693338 s : 0.693338 pz : 0.047240 p : 0.188434 px : 0.108293 py : 0.032902 22 O s : 3.367669 s : 3.367669 pz : 1.812904 p : 4.710012 px : 1.284772 py : 1.612336 dz2 : 0.002813 d : 0.018904 dxz : 0.001982 dyz : 0.001060 dx2y2 : 0.002795 dxy : 0.010252 23 H s : 0.697096 s : 0.697096 pz : 0.048628 p : 0.185313 px : 0.067570 py : 0.069114 24 H s : 0.863356 s : 0.863356 pz : 0.015223 p : 0.069476 px : 0.031626 py : 0.022627 25 H s : 0.844832 s : 0.844832 pz : 0.013668 p : 0.073162 px : 0.013469 py : 0.046025 ***************************** * 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 C 6.2830 6.0000 -0.2830 3.7199 3.7199 0.0000 1 C 6.3796 6.0000 -0.3796 3.8895 3.8895 -0.0000 2 C 5.6538 6.0000 0.3462 2.0889 2.0889 0.0000 3 C 4.6520 6.0000 1.3480 3.7262 3.7262 0.0000 4 C 5.5940 6.0000 0.4060 5.6877 5.6877 -0.0000 5 C 6.0173 6.0000 -0.0173 2.7619 2.7619 -0.0000 6 H 0.8107 1.0000 0.1893 0.9804 0.9804 0.0000 7 H 0.8100 1.0000 0.1900 0.9402 0.9402 0.0000 8 H 0.8131 1.0000 0.1869 0.9449 0.9449 -0.0000 9 H 0.8062 1.0000 0.1938 0.9701 0.9701 0.0000 10 C 7.3917 6.0000 -1.3917 1.5037 1.5037 0.0000 11 C 4.6929 6.0000 1.3071 6.3732 6.3732 0.0000 12 C 6.2149 6.0000 -0.2149 5.4404 5.4404 -0.0000 13 C 8.0530 6.0000 -2.0530 2.1293 2.1293 -0.0000 14 C 5.5976 6.0000 0.4024 -2.3777 -2.3777 0.0000 15 C 6.3919 6.0000 -0.3919 3.2882 3.2882 0.0000 16 C 5.5988 6.0000 0.4012 2.8036 2.8036 0.0000 17 C 6.3613 6.0000 -0.3613 3.6513 3.6513 -0.0000 18 O 8.1746 8.0000 -0.1746 1.8374 1.8374 0.0000 19 O 8.2046 8.0000 -0.2046 1.7312 1.7312 -0.0000 20 O 8.1954 8.0000 -0.1954 1.9101 1.9101 0.0000 21 H 0.6738 1.0000 0.3262 0.8922 0.8922 -0.0000 22 O 8.2862 8.0000 -0.2862 1.8251 1.8251 0.0000 23 H 0.7116 1.0000 0.2884 0.9387 0.9387 -0.0000 24 H 0.8253 1.0000 0.1747 0.9321 0.9321 -0.0000 25 H 0.8069 1.0000 0.1931 0.9840 0.9840 -0.0000 Mayer bond orders larger than 0.100000 B( 0-C , 1-C ) : 1.2817 B( 0-C , 3-C ) : 0.4958 B( 0-C , 4-C ) : -0.6644 B( 0-C , 5-C ) : 1.6624 B( 0-C , 7-H ) : 0.9258 B( 0-C , 8-H ) : 0.1073 B( 0-C , 10-C ) : -0.3463 B( 0-C , 11-C ) : -0.1090 B( 0-C , 13-C ) : 0.1065 B( 1-C , 2-C ) : 1.6555 B( 1-C , 3-C ) : -0.6161 B( 1-C , 4-C ) : 0.6363 B( 1-C , 5-C ) : 0.1424 B( 1-C , 7-H ) : 0.1019 B( 1-C , 8-H ) : 0.9057 B( 1-C , 13-C ) : -0.4057 B( 1-C , 14-C ) : -0.1143 B( 2-C , 3-C ) : 0.3482 B( 2-C , 4-C ) : -0.1932 B( 2-C , 5-C ) : 0.2471 B( 2-C , 9-H ) : 0.7373 B( 2-C , 10-C ) : 0.4446 B( 2-C , 11-C ) : -1.3079 B( 2-C , 13-C ) : -0.6900 B( 2-C , 14-C ) : 1.8633 B( 2-C , 15-C ) : -0.6704 B( 2-C , 16-C ) : 0.1889 B( 2-C , 19-O ) : -0.6277 B( 3-C , 4-C ) : 3.5217 B( 3-C , 5-C ) : 0.3618 B( 3-C , 9-H ) : -0.1886 B( 3-C , 11-C ) : -0.3381 B( 3-C , 12-C ) : 0.1507 B( 3-C , 13-C ) : -0.7253 B( 3-C , 14-C ) : -0.1591 B( 3-C , 19-O ) : 0.8974 B( 4-C , 5-C ) : -0.1151 B( 4-C , 6-H ) : -0.2315 B( 4-C , 10-C ) : 0.6596 B( 4-C , 11-C ) : 1.5596 B( 4-C , 13-C ) : 0.7551 B( 4-C , 14-C ) : -1.8964 B( 4-C , 15-C ) : 1.0317 B( 4-C , 16-C ) : -0.2437 B( 4-C , 18-O ) : 0.8123 B( 4-C , 20-O ) : 0.1236 B( 5-C , 6-H ) : 0.7584 B( 5-C , 12-C ) : -0.1682 B( 5-C , 13-C ) : 0.4909 B( 5-C , 18-O ) : -0.6537 B( 6-H , 10-C ) : 0.3643 B( 9-H , 13-C ) : 0.2511 B( 10-C , 11-C ) : -0.3625 B( 10-C , 13-C ) : 0.2897 B( 10-C , 14-C ) : 0.5519 B( 10-C , 15-C ) : -2.0701 B( 10-C , 16-C ) : 0.4776 B( 10-C , 17-C ) : -0.2481 B( 10-C , 18-O ) : 1.8802 B( 10-C , 20-O ) : -0.3914 B( 10-C , 22-O ) : 0.1439 B( 11-C , 12-C ) : 4.6156 B( 11-C , 13-C ) : 0.9205 B( 11-C , 14-C ) : -1.4900 B( 11-C , 15-C ) : -0.5839 B( 11-C , 16-C ) : 0.3732 B( 11-C , 17-C ) : 0.7169 B( 11-C , 18-O ) : 0.3094 B( 11-C , 20-O ) : 1.4555 B( 11-C , 21-H ) : 0.1653 B( 11-C , 22-O ) : 0.2586 B( 11-C , 24-H ) : 0.1157 B( 12-C , 13-C ) : 0.2488 B( 12-C , 14-C ) : -0.2731 B( 12-C , 15-C ) : 1.0567 B( 12-C , 16-C ) : -0.9243 B( 12-C , 17-C ) : 0.4461 B( 12-C , 18-O ) : -0.1503 B( 12-C , 19-O ) : 0.8260 B( 12-C , 20-O ) : 0.1639 B( 12-C , 25-H ) : -0.2716 B( 13-C , 14-C ) : -0.6581 B( 13-C , 15-C ) : 0.4698 B( 13-C , 16-C ) : -0.4606 B( 13-C , 19-O ) : 1.1806 B( 13-C , 25-H ) : 0.3186 B( 14-C , 15-C ) : 1.1444 B( 14-C , 17-C ) : 0.2151 B( 14-C , 18-O ) : -0.2289 B( 14-C , 20-O ) : -0.6457 B( 14-C , 21-H ) : 0.1524 B( 14-C , 22-O ) : -0.7105 B( 14-C , 24-H ) : -0.1759 B( 15-C , 16-C ) : 0.8339 B( 15-C , 17-C ) : 0.4268 B( 15-C , 18-O ) : -0.3798 B( 15-C , 20-O ) : 0.4522 B( 15-C , 21-H ) : -0.1318 B( 15-C , 22-O ) : 1.4535 B( 15-C , 23-H ) : 0.1201 B( 16-C , 17-C ) : 1.8184 B( 16-C , 19-O ) : 0.1057 B( 16-C , 20-O ) : -0.1553 B( 16-C , 24-H ) : 0.8503 B( 16-C , 25-H ) : 0.1426 B( 17-C , 19-O ) : -0.7433 B( 17-C , 20-O ) : 0.1047 B( 17-C , 24-H ) : 0.1322 B( 17-C , 25-H ) : 0.7836 B( 20-O , 21-H ) : 0.7655 B( 22-O , 23-H ) : 0.8629 ------- TIMINGS ------- Total SCF time: 0 days 0 hours 5 min 3 sec Total time .... 303.883 sec Sum of individual times .... 303.135 sec ( 99.8%) Fock matrix formation .... 299.111 sec ( 98.4%) Split-RI-J .... 20.374 sec ( 6.8% of F) Chain of spheres X .... 260.621 sec ( 87.1% of F) XC integration .... 17.832 sec ( 6.0% of F) Basis function eval. .... 2.486 sec ( 13.9% of XC) Density eval. .... 5.032 sec ( 28.2% of XC) XC-Functional eval. .... 0.570 sec ( 3.2% of XC) XC-Potential eval. .... 4.713 sec ( 26.4% of XC) Diagonalization .... 0.251 sec ( 0.1%) Density matrix formation .... 0.097 sec ( 0.0%) Population analysis .... 0.043 sec ( 0.0%) Initial guess .... 0.392 sec ( 0.1%) Orbital Transformation .... 0.506 sec ( 0.2%) Orbital Orthonormalization .... 0.000 sec ( 0.0%) DIIS solution .... 0.149 sec ( 0.0%) SOSCF solution .... 0.614 sec ( 0.2%) TRAH solution .... 0.005 sec ( 0.0%) Grid generation .... 1.968 sec ( 0.6%) Maximum memory used throughout the entire SCF-calculation: 96.9 MB ************************************************************ * Program running with 8 parallel MPI-processes * * working on a common directory * ************************************************************ ------------------------------------------------------------------------------ ORCA TD-DFT CALCULATION ------------------------------------------------------------------------------ Input orbitals are from ... /home/nevada/orca_radni/CYSC2023/Alizarin/alizarin_uv_cam-b3lyp.gbw CI-vector output ... /home/nevada/orca_radni/CYSC2023/Alizarin/alizarin_uv_cam-b3lyp.cis Tamm-Dancoff approximation ... deactivated RPA-Integral strategy ... AO-integrals Integral handling ... AO integral Direct Max. core memory used ... 512 MB Reference state ... RHF Generation of triplets ... off Follow IRoot ... off Number of operators ... 1 Orbital ranges used for CIS calculation: Operator 0: Orbitals 18... 61 to 62...451 XAS localization array: Operator 0: Orbitals -1... -1 ------------------- XC-INTEGRATION GRID ------------------- General Integration Accuracy IntAcc ... 3.467 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 ... off Rotationally invariant grid construction ... off Total number of grid points ... 21013 Total number of batches ... 343 Average number of points per batch ... 61 Average number of grid points per atom ... 808 --------------------- COSX-INTEGRATION GRID --------------------- General Integration Accuracy IntAcc ... 3.067 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 ... 9401 Total number of batches ... 162 Average number of points per batch ... 58 Average number of grid points per atom ... 362 --------------- TD-DFT XC SETUP --------------- DFT calculation ... on Name of the grid file ... /home/nevada/orca_radni/CYSC2023/Alizarin/alizarin_uv_cam-b3lyp.grid_cis.tmp Exchange functional (TD-DFT) ... WB88 Correlation functional (TD-DFT) ... LYP LDA part of GGA corr. LDAOpt (TD-DFT) ... VWN-5 Hybrid DFT ... on Exchange mixing (TD-DFT) ... 0.190 GGA exch. scaling (TD-DFT) ... 0.350 GGA corr. scaling (TD-DFT) ... 0.810 Range-Separated Exchange ... on Range Range separation parameter mu .... 0.330 Max. amount of RS exchange (TD-DFT) ... 0.460 Building densities ... done Calculating rho(r) on the grid ... done Building xc-kernel on the grid ... done *** TD-DFT CALCULATION INITIALIZED *** ------------------- RPA-DIAGONALIZATION ------------------- Dimension of the (A+B)(A-B) eigenvalue problem ... 17160 Number of roots to be determined ... 30 Maximum size of the expansion space ... 900 Convergence tolerance for the residual ... 1.000e-06 Convergence tolerance for the energies ... 1.000e-06 Orthogonality tolerance ... 1.000e-14 Constructing the preconditioner ... o.k. Building the initial guess ... o.k. Number of trial vectors determined ... 900 ****Iteration 0**** Memory handling for direct AO based RPA: Memory per vector needed ... 10 MB Memory needed ... 913 MB Memory available ... 512 MB Number of vectors per batch ... 50 Number of batches ... 2 Time for densities: 0.298 Time for XC-Integration: 5.937 Time for K (COSX): 8.758 Time for RI-J (Direct): 14.974 Time for Sigma-Completion: 0.320 Time for densities: 0.243 Time for XC-Integration: 5.415 Time for K (COSX): 6.831 Time for RI-J (Direct): 12.162 Time for Sigma-Completion: 0.283 Size of expansion space: 90 Lowest Energy : 0.130561360524 Maximum Energy change : 0.271134330380 (vector 29) Maximum residual norm : 0.050270962777 ****Iteration 1**** Time for densities: 0.153 Time for XC-Integration: 4.541 Time for K (COSX): 6.710 Time for RI-J (Direct): 11.066 Time for Sigma-Completion: 0.240 Size of expansion space: 120 Lowest Energy : 0.122436687257 Maximum Energy change : 0.017211909486 (vector 5) Maximum residual norm : 0.005221700557 ****Iteration 2**** Time for densities: 0.219 Time for XC-Integration: 4.918 Time for K (COSX): 6.491 Time for RI-J (Direct): 9.215 Time for Sigma-Completion: 0.192 Size of expansion space: 150 Lowest Energy : 0.119442672871 Maximum Energy change : 0.003834919869 (vector 28) Maximum residual norm : 0.001266974054 ****Iteration 3**** Time for densities: 0.185 Time for XC-Integration: 4.005 Time for K (COSX): 6.245 Time for RI-J (Direct): 11.258 Time for Sigma-Completion: 0.240 Size of expansion space: 180 Lowest Energy : 0.119275015438 Maximum Energy change : 0.003223866408 (vector 29) Maximum residual norm : 0.000863143200 ****Iteration 4**** Time for densities: 0.150 Time for XC-Integration: 4.490 Time for K (COSX): 7.358 Time for RI-J (Direct): 9.968 Time for Sigma-Completion: 0.240 Size of expansion space: 210 Lowest Energy : 0.119254824593 Maximum Energy change : 0.000915874917 (vector 29) Maximum residual norm : 0.000235217768 ****Iteration 5**** Time for densities: 0.137 Time for XC-Integration: 4.214 Time for K (COSX): 6.109 Time for RI-J (Direct): 9.843 Time for Sigma-Completion: 0.226 Size of expansion space: 240 Lowest Energy : 0.119251274139 Maximum Energy change : 0.000207778476 (vector 28) Maximum residual norm : 0.000045101287 ****Iteration 6**** Time for densities: 0.189 Time for XC-Integration: 4.019 Time for K (COSX): 6.352 Time for RI-J (Direct): 9.710 Time for Sigma-Completion: 0.223 Size of expansion space: 270 Lowest Energy : 0.119251084071 Maximum Energy change : 0.000047451156 (vector 28) Maximum residual norm : 0.000012901883 ****Iteration 7**** Time for densities: 0.199 Time for XC-Integration: 4.059 Time for K (COSX): 6.092 Time for RI-J (Direct): 8.985 Time for Sigma-Completion: 0.197 Size of expansion space: 300 Lowest Energy : 0.119250997509 Maximum Energy change : 0.000009851549 (vector 28) Maximum residual norm : 0.000002338619 ****Iteration 8**** Time for densities: 0.146 Time for XC-Integration: 4.296 Time for K (COSX): 6.923 Time for RI-J (Direct): 9.873 Time for Sigma-Completion: 0.232 Size of expansion space: 330 Lowest Energy : 0.119250995163 Maximum Energy change : 0.000002462628 (vector 28) Maximum residual norm : 0.000000580997 *** CONVERGENCE OF RESIDUAL NORM REACHED *** Storing the converged CI vectors ... /home/nevada/orca_radni/CYSC2023/Alizarin/alizarin_uv_cam-b3lyp.cis1 *** DAVIDSON DONE *** Total time for solving the RPA problem: 234.329sec -------------------------------- TD-DFT EXCITED STATES (SINGLETS) -------------------------------- the weight of the individual excitations are printed if larger than 0.01 STATE 1: E= 0.119251 au 3.245 eV 26172.6 cm**-1 = 0.000000 56a -> 63a : 0.049794 59a -> 62a : 0.838753 59a -> 63a : 0.049880 59a -> 76a : 0.011953 STATE 2: E= 0.130665 au 3.556 eV 28677.7 cm**-1 = 0.000000 56a -> 62a : 0.787882 56a -> 63a : 0.048056 56a -> 81a : 0.016995 59a -> 63a : 0.094663 59a -> 81a : 0.013764 STATE 3: E= 0.137572 au 3.744 eV 30193.6 cm**-1 = 0.000000 61a -> 62a : 0.923130 61a -> 65a : 0.019206 STATE 4: E= 0.152194 au 4.141 eV 33402.8 cm**-1 = 0.000000 58a -> 62a : 0.041679 60a -> 62a : 0.867434 61a -> 63a : 0.035351 STATE 5: E= 0.160655 au 4.372 eV 35259.7 cm**-1 = 0.000000 57a -> 63a : 0.023808 58a -> 62a : 0.814617 58a -> 65a : 0.030422 60a -> 62a : 0.042744 60a -> 63a : 0.031694 60a -> 68a : 0.013457 STATE 6: E= 0.178798 au 4.865 eV 39241.6 cm**-1 = 0.000000 57a -> 62a : 0.483088 58a -> 63a : 0.028106 60a -> 62a : 0.022726 61a -> 62a : 0.019852 61a -> 63a : 0.351703 61a -> 65a : 0.015028 61a -> 68a : 0.036969 STATE 7: E= 0.190803 au 5.192 eV 41876.5 cm**-1 = 0.000000 57a -> 62a : 0.423282 58a -> 63a : 0.013938 60a -> 62a : 0.019306 61a -> 63a : 0.476237 61a -> 65a : 0.014539 61a -> 68a : 0.010452 STATE 8: E= 0.199811 au 5.437 eV 43853.4 cm**-1 = 0.000000 57a -> 64a : 0.011125 59a -> 63a : 0.050756 60a -> 64a : 0.016371 61a -> 64a : 0.796420 61a -> 67a : 0.024466 61a -> 69a : 0.015197 61a -> 73a : 0.014721 61a -> 77a : 0.013709 STATE 9: E= 0.200016 au 5.443 eV 43898.4 cm**-1 = 0.000000 56a -> 62a : 0.096933 59a -> 62a : 0.059164 59a -> 63a : 0.731547 61a -> 64a : 0.055856 STATE 10: E= 0.201542 au 5.484 eV 44233.5 cm**-1 = 0.000000 57a -> 68a : 0.050434 58a -> 62a : 0.046452 58a -> 63a : 0.013644 58a -> 65a : 0.019763 60a -> 63a : 0.629469 61a -> 62a : 0.017961 61a -> 63a : 0.029700 61a -> 65a : 0.135433 STATE 11: E= 0.207062 au 5.634 eV 45444.8 cm**-1 = 0.000000 57a -> 63a : 0.398956 58a -> 62a : 0.055888 58a -> 63a : 0.054594 58a -> 65a : 0.035181 58a -> 68a : 0.017214 60a -> 63a : 0.027966 60a -> 65a : 0.014059 60a -> 68a : 0.062350 61a -> 62a : 0.015611 61a -> 63a : 0.018264 61a -> 65a : 0.241910 STATE 12: E= 0.212174 au 5.774 eV 46566.9 cm**-1 = 0.000000 52a -> 62a : 0.027848 56a -> 62a : 0.063823 56a -> 63a : 0.784577 56a -> 81a : 0.014443 59a -> 62a : 0.062879 STATE 13: E= 0.212975 au 5.795 eV 46742.7 cm**-1 = 0.000000 57a -> 62a : 0.050235 57a -> 63a : 0.029486 58a -> 63a : 0.763142 58a -> 65a : 0.025482 58a -> 68a : 0.020199 60a -> 62a : 0.011926 60a -> 63a : 0.029134 60a -> 65a : 0.017173 60a -> 68a : 0.012967 STATE 14: E= 0.226174 au 6.155 eV 49639.5 cm**-1 = 0.000000 57a -> 63a : 0.305310 58a -> 65a : 0.019612 60a -> 63a : 0.139203 60a -> 65a : 0.011803 61a -> 65a : 0.469470 STATE 15: E= 0.228941 au 6.230 eV 50246.7 cm**-1 = 0.000000 51a -> 62a : 0.016723 59a -> 65a : 0.928769 STATE 16: E= 0.232109 au 6.316 eV 50942.1 cm**-1 = 0.000000 57a -> 64a : 0.109910 60a -> 64a : 0.185911 61a -> 67a : 0.314439 61a -> 69a : 0.250723 61a -> 71a : 0.014087 61a -> 73a : 0.024515 STATE 17: E= 0.235224 au 6.401 eV 51625.6 cm**-1 = 0.000000 55a -> 62a : 0.085880 57a -> 65a : 0.041594 60a -> 65a : 0.183321 61a -> 63a : 0.045444 61a -> 68a : 0.557063 61a -> 81a : 0.029737 STATE 18: E= 0.236766 au 6.443 eV 51964.2 cm**-1 = 0.000000 55a -> 64a : 0.017905 57a -> 64a : 0.098133 60a -> 64a : 0.179900 61a -> 64a : 0.049279 61a -> 66a : 0.047761 61a -> 67a : 0.490353 61a -> 69a : 0.031966 61a -> 85a : 0.013261 STATE 19: E= 0.239567 au 6.519 eV 52578.9 cm**-1 = 0.000000 46a -> 62a : 0.014080 50a -> 62a : 0.015664 54a -> 62a : 0.759708 54a -> 65a : 0.037977 56a -> 65a : 0.102326 STATE 20: E= 0.243127 au 6.616 eV 53360.2 cm**-1 = 0.000000 57a -> 64a : 0.099099 60a -> 64a : 0.187204 61a -> 64a : 0.038519 61a -> 66a : 0.082379 61a -> 67a : 0.026331 61a -> 69a : 0.391705 61a -> 70a : 0.012813 61a -> 73a : 0.089467 61a -> 80a : 0.012234 STATE 21: E= 0.244754 au 6.660 eV 53717.3 cm**-1 = 0.000000 57a -> 63a : 0.164987 58a -> 62a : 0.012494 58a -> 65a : 0.527882 58a -> 68a : 0.029235 60a -> 63a : 0.047393 60a -> 65a : 0.079130 60a -> 68a : 0.048314 STATE 22: E= 0.245916 au 6.692 eV 53972.3 cm**-1 = 0.000000 52a -> 62a : 0.010580 54a -> 62a : 0.032029 56a -> 65a : 0.346910 56a -> 68a : 0.044162 59a -> 68a : 0.508794 STATE 23: E= 0.248101 au 6.751 eV 54452.0 cm**-1 = 0.000000 53a -> 62a : 0.011738 55a -> 62a : 0.090805 57a -> 65a : 0.090866 58a -> 63a : 0.053995 58a -> 65a : 0.091874 58a -> 68a : 0.044072 60a -> 65a : 0.366902 60a -> 68a : 0.029387 61a -> 68a : 0.151701 STATE 24: E= 0.252166 au 6.862 eV 55344.0 cm**-1 = 0.000000 53a -> 62a : 0.018358 55a -> 62a : 0.281658 57a -> 65a : 0.433626 58a -> 63a : 0.017393 58a -> 68a : 0.019118 61a -> 68a : 0.144347 STATE 25: E= 0.252809 au 6.879 eV 55485.1 cm**-1 = 0.000000 54a -> 62a : 0.076113 56a -> 65a : 0.458651 59a -> 68a : 0.405439 STATE 26: E= 0.256021 au 6.967 eV 56190.2 cm**-1 = 0.000000 58a -> 66a : 0.865827 58a -> 71a : 0.029080 58a -> 77a : 0.010537 58a -> 87a : 0.017446 60a -> 66a : 0.012279 STATE 27: E= 0.256052 au 6.968 eV 56196.8 cm**-1 = 0.000000 53a -> 62a : 0.012949 55a -> 62a : 0.426516 55a -> 65a : 0.019949 57a -> 65a : 0.264243 60a -> 65a : 0.161704 61a -> 68a : 0.013709 STATE 28: E= 0.258042 au 7.022 eV 56633.7 cm**-1 = 0.000000 56a -> 67a : 0.023759 57a -> 65a : 0.012031 59a -> 64a : 0.522226 59a -> 66a : 0.067922 59a -> 67a : 0.024776 59a -> 69a : 0.196543 59a -> 70a : 0.022411 59a -> 72a : 0.020099 59a -> 73a : 0.022331 STATE 29: E= 0.258735 au 7.041 eV 56785.7 cm**-1 = 0.000000 52a -> 62a : 0.716238 52a -> 65a : 0.013324 54a -> 63a : 0.013946 56a -> 63a : 0.046059 56a -> 65a : 0.031286 56a -> 68a : 0.012321 56a -> 81a : 0.011299 60a -> 66a : 0.021591 STATE 30: E= 0.259215 au 7.054 eV 56891.2 cm**-1 = 0.000000 52a -> 62a : 0.027820 57a -> 66a : 0.259057 58a -> 66a : 0.011486 60a -> 66a : 0.575879 60a -> 87a : 0.010498 ------------------------- TD-DFT-EXCITATION SPECTRA ------------------------- Center of mass = ( -1.4760, 6.4305, 0.1786) Calculating the Dipole integrals ... done Transforming integrals ... done Calculating the Linear Momentum integrals ... done Transforming integrals ... done Calculating angular momentum integrals ... done Transforming integrals ... done ----------------------------------------------------------------------------- ABSORPTION SPECTRUM VIA TRANSITION ELECTRIC DIPOLE MOMENTS ----------------------------------------------------------------------------- State Energy Wavelength fosc T2 TX TY TZ (cm-1) (nm) (au**2) (au) (au) (au) ----------------------------------------------------------------------------- 1 26172.6 382.1 0.000000392 0.00000 -0.00041 -0.00004 0.00218 2 28677.7 348.7 0.000000137 0.00000 -0.00110 -0.00016 0.00059 3 30193.6 331.2 0.170317307 1.85703 1.34438 0.22242 0.01414 4 33402.8 299.4 0.000528358 0.00521 -0.06390 -0.03354 -0.00001 5 35259.7 283.6 0.058647382 0.54758 -0.73910 0.03382 -0.01282 6 39241.6 254.8 0.072818493 0.61090 -0.28776 -0.72647 0.01834 7 41876.5 238.8 0.252403875 1.98427 -0.53720 1.30124 -0.04978 8 43853.4 228.0 0.000580397 0.00436 -0.00196 -0.00250 -0.06593 9 43898.4 227.8 0.000007959 0.00006 -0.00298 0.00108 0.00705 10 44233.5 226.1 0.439304571 3.26957 1.80738 0.04728 0.02690 11 45444.8 220.0 0.099656799 0.72194 -0.84168 0.11498 -0.01705 12 46566.9 214.7 0.000017450 0.00012 0.00014 0.00519 0.00982 13 46742.7 213.9 0.062346531 0.43911 -0.09621 -0.65537 0.01871 14 49639.5 201.5 0.418946548 2.77848 1.65859 0.16462 0.02110 15 50246.7 199.0 0.000378207 0.00248 -0.00420 0.00124 0.04959 16 50942.1 196.3 0.000767534 0.00496 -0.00067 -0.00127 -0.07041 17 51625.6 193.7 0.014067276 0.08971 0.10643 -0.27977 0.01038 18 51964.2 192.4 0.002000363 0.01267 -0.00187 0.00512 0.11244 19 52578.9 190.2 0.000065976 0.00041 0.00023 0.00041 0.02032 20 53360.2 187.4 0.000298525 0.00184 -0.00024 0.00203 0.04287 21 53717.3 186.2 0.262871839 1.61104 -1.22207 0.34157 -0.03013 22 53972.3 185.3 0.000002161 0.00001 0.00208 0.00041 0.00294 23 54452.0 183.6 0.137964595 0.83412 0.18721 0.89356 -0.02502 24 55344.0 180.7 0.034406525 0.20467 -0.32244 0.31695 -0.01552 25 55485.1 180.2 0.000068556 0.00041 -0.00105 0.00009 -0.02014 26 56190.2 178.0 0.000135651 0.00079 0.00077 -0.00097 -0.02816 27 56196.8 177.9 0.076792854 0.44987 -0.08013 -0.66561 0.02010 28 56633.7 176.6 0.006843370 0.03978 -0.00108 -0.19935 0.00614 29 56785.7 176.1 0.001188583 0.00689 0.00102 -0.00321 -0.08294 30 56891.2 175.8 0.012389372 0.07169 -0.00427 0.00804 0.26760 ----------------------------------------------------------------------------- ABSORPTION SPECTRUM VIA TRANSITION VELOCITY DIPOLE MOMENTS ----------------------------------------------------------------------------- State Energy Wavelength fosc P2 PX PY PZ (cm-1) (nm) (au**2) (au) (au) (au) ----------------------------------------------------------------------------- 1 26172.6 382.1 0.000013694 0.00000 0.00003 0.00006 0.00156 2 28677.7 348.7 0.000010428 0.00000 0.00013 0.00007 0.00142 3 30193.6 331.2 0.175318922 0.03618 -0.18780 -0.03012 -0.00200 4 33402.8 299.4 0.000622449 0.00014 0.01051 0.00563 -0.00000 5 35259.7 283.6 0.060817125 0.01466 0.12092 -0.00540 0.00209 6 39241.6 254.8 0.061200531 0.01641 0.04907 0.11831 -0.00296 7 41876.5 238.8 0.243503031 0.06969 0.09723 -0.24526 0.00933 8 43853.4 228.0 0.000925573 0.00028 0.00033 0.00062 0.01664 9 43898.4 227.8 0.000003862 0.00000 0.00055 -0.00014 0.00091 10 44233.5 226.1 0.426502340 0.12894 -0.35893 -0.00871 -0.00534 11 45444.8 220.0 0.097101254 0.03016 0.17210 -0.02300 0.00347 12 46566.9 214.7 0.000011167 0.00000 -0.00004 -0.00109 -0.00154 13 46742.7 213.9 0.063547048 0.02030 0.01969 0.14106 -0.00403 14 49639.5 201.5 0.390798006 0.13258 -0.36204 -0.03855 -0.00453 15 50246.7 199.0 0.001185949 0.00041 0.00107 -0.00056 -0.02014 16 50942.1 196.3 0.000956195 0.00033 0.00013 0.00038 0.01824 17 51625.6 193.7 0.012731602 0.00449 -0.02699 0.06131 -0.00233 18 51964.2 192.4 0.001525902 0.00054 0.00040 -0.00109 -0.02325 19 52578.9 190.2 0.000158698 0.00006 -0.00001 -0.00018 -0.00755 20 53360.2 187.4 0.000454992 0.00017 0.00010 -0.00058 -0.01287 21 53717.3 186.2 0.245803205 0.09024 0.28838 -0.08384 0.00722 22 53972.3 185.3 0.000016562 0.00001 -0.00054 0.00000 0.00241 23 54452.0 183.6 0.140108866 0.05214 -0.04323 -0.22413 0.00634 24 55344.0 180.7 0.034855491 0.01318 0.08423 -0.07794 0.00390 25 55485.1 180.2 0.000125669 0.00005 0.00024 0.00005 0.00690 26 56190.2 178.0 0.000142695 0.00005 -0.00019 0.00025 0.00740 27 56196.8 177.9 0.077862096 0.02991 0.01759 0.17195 -0.00526 28 56633.7 176.6 0.006769682 0.00262 0.00113 0.05115 -0.00157 29 56785.7 176.1 0.000970550 0.00038 -0.00023 0.00076 0.01939 30 56891.2 175.8 0.012947264 0.00503 0.00113 -0.00212 -0.07091 ------------------------------------------------------------------- CD SPECTRUM ------------------------------------------------------------------- State Energy Wavelength R MX MY MZ (cm-1) (nm) (1e40*cgs) (au) (au) (au) ------------------------------------------------------------------- 1 26172.6 382.1 -0.02152 -0.00155 0.43128 -0.01374 2 28677.7 348.7 0.02527 -0.02087 -0.17401 0.00512 3 30193.6 331.2 -0.03967 -0.00358 0.00712 0.22265 4 33402.8 299.4 -0.01695 -0.01119 0.02219 0.70633 5 35259.7 283.6 -0.01896 0.00080 -0.00144 -0.04705 6 39241.6 254.8 -0.05829 -0.00455 0.00908 0.28140 7 41876.5 238.8 0.01932 -0.00426 0.00821 0.25985 8 43853.4 228.0 0.12496 -0.10176 0.18581 -0.00805 9 43898.4 227.8 0.04409 -0.01033 0.07522 -0.00259 10 44233.5 226.1 -0.27945 -0.00315 0.00622 0.17877 11 45444.8 220.0 0.06223 0.00222 -0.00432 -0.14621 12 46566.9 214.7 0.50455 0.01206 0.22769 -0.01147 13 46742.7 213.9 -0.51298 -0.01030 0.02187 0.65489 14 49639.5 201.5 0.08039 -0.00583 0.01193 0.37360 15 50246.7 199.0 -0.06238 0.02618 0.02994 -0.00120 16 50942.1 196.3 0.06344 -0.04914 0.08086 -0.00290 17 51625.6 193.7 -0.07363 0.00245 -0.00526 -0.18199 18 51964.2 192.4 0.06003 -0.22892 0.04548 -0.00474 19 52578.9 190.2 0.01374 0.04787 -0.00502 0.00099 20 53360.2 187.4 -0.02731 -0.00677 -0.10826 0.00374 21 53717.3 186.2 -0.25393 0.00337 -0.00552 -0.18128 22 53972.3 185.3 0.11005 0.11267 -0.02447 0.00291 23 54452.0 183.6 0.19892 0.00291 -0.00509 -0.17692 24 55344.0 180.7 -0.05318 -0.01141 0.02101 0.67330 25 55485.1 180.2 -0.12932 0.18504 0.03442 0.00414 26 56190.2 178.0 0.03929 0.27805 -0.05971 0.00672 27 56196.8 177.9 -0.08881 0.00559 -0.01157 -0.37012 28 56633.7 176.6 0.01924 -0.00476 0.00910 0.30147 29 56785.7 176.1 -0.04184 -0.02140 0.06255 -0.00162 30 56891.2 175.8 0.01554 0.03576 0.48460 -0.01386 Total run time: 234.996 sec *** ORCA-CIS/TD-DFT FINISHED WITHOUT ERROR *** Maximum memory used throughout the entire CIS-calculation: 655.9 MB ----------------------- CIS/TD-DFT TOTAL ENERGY ----------------------- E(SCF) = -839.047881177 Eh DE(CIS) = 0.119250995 Eh (Root 1) ----------------------------- --------- E(tot) = -838.928630182 Eh ------------------------- -------------------- FINAL SINGLE POINT ENERGY -838.928630181588 ------------------------- -------------------- *************************************** * ORCA property calculations * *************************************** --------------------- Active property flags --------------------- (+) Dipole Moment ------------------------------------------------------------------------------ ORCA ELECTRIC PROPERTIES CALCULATION ------------------------------------------------------------------------------ Dipole Moment Calculation ... on Quadrupole Moment Calculation ... off Polarizability Calculation ... off GBWName ... /home/nevada/orca_radni/CYSC2023/Alizarin/alizarin_uv_cam-b3lyp.gbw Electron density ... /home/nevada/orca_radni/CYSC2023/Alizarin/alizarin_uv_cam-b3lyp.scfp The origin for moment calculation is the CENTER OF MASS = (-1.475990, 6.430491 0.178553) ------------- DIPOLE MOMENT ------------- X Y Z Electronic contribution: 3.01610 1.39985 0.00354 Nuclear contribution : -1.94762 -1.89577 0.02812 ----------------------------------------- Total Dipole Moment : 1.06847 -0.49592 0.03166 ----------------------------------------- Magnitude (a.u.) : 1.17838 Magnitude (Debye) : 2.99520 -------------------- Rotational spectrum -------------------- Rotational constants in cm-1: 0.030038 0.010389 0.007719 Rotational constants in MHz : 900.525755 311.452102 231.415659 Dipole components along the rotational axes: x,y,z [a.u.] : -1.010896 -0.605528 -0.000959 x,y,z [Debye]: -2.569494 -1.539129 -0.002437 --------- ORCA_2AIM --------- basename on input = /home/nevada/orca_radni/CYSC2023/Alizarin/alizarin_uv_cam-b3lyp Check for input file ... done Reading the gbw file ... done Writing the WFN file ... done Writing the WFX file ... done Timings for individual modules: Sum of individual times ... 540.445 sec (= 9.007 min) GTO integral calculation ... 0.703 sec (= 0.012 min) 0.1 % SCF iterations ... 304.266 sec (= 5.071 min) 56.3 % CIS module ... 235.477 sec (= 3.925 min) 43.6 % ****ORCA TERMINATED NORMALLY**** TOTAL RUN TIME: 0 days 0 hours 9 minutes 0 seconds 999 msec