************************************************************************ *************** Dalton - An Electronic Structure Program *************** ************************************************************************ This is output from DALTON release Dalton2017.alpha (2017) ( Web site: http://daltonprogram.org ) ---------------------------------------------------------------------------- NOTE: Dalton is an experimental code for the evaluation of molecular properties using (MC)SCF, DFT, CI, and CC wave functions. The authors accept no responsibility for the performance of the code or for the correctness of the results. The code (in whole or part) is provided under a licence and is not to be reproduced for further distribution without the written permission of the authors or their representatives. See the home page "http://daltonprogram.org" for further information. If results obtained with this code are published, the appropriate citations would be both of: K. Aidas, C. Angeli, K. L. Bak, V. Bakken, R. Bast, L. Boman, O. Christiansen, R. Cimiraglia, S. Coriani, P. Dahle, E. K. Dalskov, U. Ekstroem, T. Enevoldsen, J. J. Eriksen, P. Ettenhuber, B. Fernandez, L. Ferrighi, H. Fliegl, L. Frediani, K. Hald, A. Halkier, C. Haettig, H. Heiberg, T. Helgaker, A. C. Hennum, H. Hettema, E. Hjertenaes, S. Hoest, I.-M. Hoeyvik, M. F. Iozzi, B. Jansik, H. J. Aa. Jensen, D. Jonsson, P. Joergensen, J. Kauczor, S. Kirpekar, T. Kjaergaard, W. Klopper, S. Knecht, R. Kobayashi, H. Koch, J. Kongsted, A. Krapp, K. Kristensen, A. Ligabue, O. B. Lutnaes, J. I. Melo, K. V. Mikkelsen, R. H. Myhre, C. Neiss, C. B. Nielsen, P. Norman, J. Olsen, J. M. H. Olsen, A. Osted, M. J. Packer, F. Pawlowski, T. B. Pedersen, P. F. Provasi, S. Reine, Z. Rinkevicius, T. A. Ruden, K. Ruud, V. Rybkin, P. Salek, C. C. M. Samson, A. Sanchez de Meras, T. Saue, S. P. A. Sauer, B. Schimmelpfennig, K. Sneskov, A. H. Steindal, K. O. Sylvester-Hvid, P. R. Taylor, A. M. Teale, E. I. Tellgren, D. P. Tew, A. J. Thorvaldsen, L. Thoegersen, O. Vahtras, M. A. Watson, D. J. D. Wilson, M. Ziolkowski and H. Agren, "The Dalton quantum chemistry program system", WIREs Comput. Mol. Sci. 2014, 4:269–284 (doi: 10.1002/wcms.1172) and Dalton, a Molecular Electronic Structure Program, Release Dalton2017.alpha (2017), see http://daltonprogram.org ---------------------------------------------------------------------------- Authors in alphabetical order (major contribution(s) in parenthesis): Kestutis Aidas, Vilnius University, Lithuania (QM/MM) Celestino Angeli, University of Ferrara, Italy (NEVPT2) Keld L. Bak, UNI-C, Denmark (AOSOPPA, non-adiabatic coupling, magnetic properties) Vebjoern Bakken, University of Oslo, Norway (DALTON; geometry optimizer, symmetry detection) Radovan Bast, UiT The Arctic U. of Norway, Norway (DALTON installation and execution frameworks) Pablo Baudin, University of Valencia, Spain (Cholesky excitation energies) Linus Boman, NTNU, Norway (Cholesky decomposition and subsystems) Ove Christiansen, Aarhus University, Denmark (CC module) Renzo Cimiraglia, University of Ferrara, Italy (NEVPT2) Sonia Coriani, University of Trieste, Italy (CC module, MCD in RESPONS) Janusz Cukras, University of Trieste, Italy (MChD in RESPONS) Paal Dahle, University of Oslo, Norway (Parallelization) Erik K. Dalskov, UNI-C, Denmark (SOPPA) Thomas Enevoldsen, Univ. of Southern Denmark, Denmark (SOPPA) Janus J. Eriksen, Aarhus University, Denmark (Polarizable embedding model, TDA) Rasmus Faber, University of Copenhagen, Denmark (Vib.avg. NMR with SOPPA, parallel AO-SOPPA) Berta Fernandez, U. of Santiago de Compostela, Spain (doublet spin, ESR in RESPONS) Lara Ferrighi, Aarhus University, Denmark (PCM Cubic response) Heike Fliegl, University of Oslo, Norway (CCSD(R12)) Luca Frediani, UiT The Arctic U. of Norway, Norway (PCM) Bin Gao, UiT The Arctic U. of Norway, Norway (Gen1Int library) Christof Haettig, Ruhr-University Bochum, Germany (CC module) Kasper Hald, Aarhus University, Denmark (CC module) Asger Halkier, Aarhus University, Denmark (CC module) Frederik Beyer Hansen, University of Copenhagen, Denmark (Parallel AO-SOPPA) Erik D. Hedegaard, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM) Hanne Heiberg, University of Oslo, Norway (geometry analysis, selected one-electron integrals) Trygve Helgaker, University of Oslo, Norway (DALTON; ABACUS, ERI, DFT modules, London, and much more) Alf Christian Hennum, University of Oslo, Norway (Parity violation) Hinne Hettema, University of Auckland, New Zealand (quadratic response in RESPONS; SIRIUS supersymmetry) Eirik Hjertenaes, NTNU, Norway (Cholesky decomposition) Pi A. B. Haase, University of Copenhagen, Denmark (Triplet AO-SOPPA) Maria Francesca Iozzi, University of Oslo, Norway (RPA) Brano Jansik Technical Univ. of Ostrava Czech Rep. (DFT cubic response) Hans Joergen Aa. Jensen, Univ. of Southern Denmark, Denmark (DALTON; SIRIUS, RESPONS, ABACUS modules, London, and much more) Dan Jonsson, UiT The Arctic U. of Norway, Norway (cubic response in RESPONS module) Poul Joergensen, Aarhus University, Denmark (RESPONS, ABACUS, and CC modules) Maciej Kaminski, University of Warsaw, Poland (CPPh in RESPONS) Joanna Kauczor, Linkoeping University, Sweden (Complex polarization propagator (CPP) module) Sheela Kirpekar, Univ. of Southern Denmark, Denmark (Mass-velocity & Darwin integrals) Wim Klopper, KIT Karlsruhe, Germany (R12 code in CC, SIRIUS, and ABACUS modules) Stefan Knecht, ETH Zurich, Switzerland (Parallel CI and MCSCF) Rika Kobayashi, Australian National Univ., Australia (DIIS in CC, London in MCSCF) Henrik Koch, NTNU, Norway (CC module, Cholesky decomposition) Jacob Kongsted, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM) Andrea Ligabue, University of Modena, Italy (CTOCD, AOSOPPA) Nanna H. List Univ. of Southern Denmark, Denmark (Polarizable embedding model) Ola B. Lutnaes, University of Oslo, Norway (DFT Hessian) Juan I. Melo, University of Buenos Aires, Argentina (LRESC, Relativistic Effects on NMR Shieldings) Kurt V. Mikkelsen, University of Copenhagen, Denmark (MC-SCRF and QM/MM) Rolf H. Myhre, NTNU, Norway (Cholesky, subsystems and ECC2) Christian Neiss, Univ. Erlangen-Nuernberg, Germany (CCSD(R12)) Christian B. Nielsen, University of Copenhagen, Denmark (QM/MM) Patrick Norman, Linkoeping University, Sweden (Cubic response and complex frequency response in RESPONS) Jeppe Olsen, Aarhus University, Denmark (SIRIUS CI/density modules) Jogvan Magnus H. Olsen, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM) Anders Osted, Copenhagen University, Denmark (QM/MM) Martin J. Packer, University of Sheffield, UK (SOPPA) Filip Pawlowski, Kazimierz Wielki University, Poland (CC3) Morten N. Pedersen, Univ. of Southern Denmark, Denmark (Polarizable embedding model) Thomas B. Pedersen, University of Oslo, Norway (Cholesky decomposition) Patricio F. Provasi, University of Northeastern, Argentina (Analysis of coupling constants in localized orbitals) Zilvinas Rinkevicius, KTH Stockholm, Sweden (open-shell DFT, ESR) Elias Rudberg, KTH Stockholm, Sweden (DFT grid and basis info) Torgeir A. Ruden, University of Oslo, Norway (Numerical derivatives in ABACUS) Kenneth Ruud, UiT The Arctic U. of Norway, Norway (DALTON; ABACUS magnetic properties and much more) Pawel Salek, KTH Stockholm, Sweden (DALTON; DFT code) Claire C. M. Samson University of Karlsruhe Germany (Boys localization, r12 integrals in ERI) Alfredo Sanchez de Meras, University of Valencia, Spain (CC module, Cholesky decomposition) Trond Saue, Paul Sabatier University, France (direct Fock matrix construction) Stephan P. A. Sauer, University of Copenhagen, Denmark (SOPPA(CCSD), SOPPA prop., AOSOPPA, vibrational g-factors) Bernd Schimmelpfennig, Forschungszentrum Karlsruhe, Germany (AMFI module) Kristian Sneskov, Aarhus University, Denmark (Polarizable embedding model, QM/MM) Arnfinn H. Steindal, UiT The Arctic U. of Norway, Norway (parallel QM/MM, Polarizable embedding model) Casper Steinmann, Univ. of Southern Denmark, Denmark (QFIT, Polarizable embedding model) K. O. Sylvester-Hvid, University of Copenhagen, Denmark (MC-SCRF) Peter R. Taylor, VLSCI/Univ. of Melbourne, Australia (Symmetry handling ABACUS, integral transformation) Andrew M. Teale, University of Nottingham, England (DFT-AC, DFT-D) David P. Tew, University of Bristol, England (CCSD(R12)) Olav Vahtras, KTH Stockholm, Sweden (triplet response, spin-orbit, ESR, TDDFT, open-shell DFT) David J. Wilson, La Trobe University, Australia (DFT Hessian and DFT magnetizabilities) Hans Agren, KTH Stockholm, Sweden (SIRIUS module, RESPONS, MC-SCRF solvation model) -------------------------------------------------------------------------------- Date and time (Linux) : Wed Oct 9 14:43:48 2019 Host name : nazare079.cluster * Work memory size : 6400000000 = 47.684 gigabytes. * Directories for basis set searches: 1) /home/CEISAM/jacquemin-d/TITOU/CO/TZ 2) /home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis Compilation information ----------------------- Who compiled | blondel-a Host | jaws.cluster System | Linux-3.10.0-862.9.1.el7.x86_64 CMake generator | Unix Makefiles Processor | x86_64 64-bit integers | ON MPI | OFF Fortran compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/ifort Fortran compiler version | ifort (IFORT) 18.0.3 20180410 C compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/icc C compiler version | icc (ICC) 18.0.3 20180410 C++ compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/icpc C++ compiler version | icpc (ICC) 18.0.3 20180410 Static linking | ON Last Git revision | 9303ffee678b31bc7478a34c517e03bc6fdd0083 Git branch | master Configuration time | 2018-07-26 15:11:23.544354 Content of the .dal input file ---------------------------------- **DALTON INPUT .RUN WAVE FUNCTIONS **INTEGRALS .DIPLEN .DEROVL .DERHAM **WAVE FUNCTIONS .CC *CC INP .CC2 .CCSD .CC3 *CCEXCI .NCCEXCI 3 3 3 3 3 3 3 3 **END OF DALTON INPUT Content of the .mol file ---------------------------- BASIS cc-pVTZ CO/Scan Dalton Run w/o symmetry AtomTypes=2 Charge=0 Cartesian Charge=6.0 Atoms=1 C 0.0000000 0.0000000000 0.000 Charge=8.0 Atoms=1 O 0.00000000 0.0000000000 3.000 ******************************************************************* *********** Output from DALTON general input processing *********** ******************************************************************* -------------------------------------------------------------------------------- Overall default print level: 0 Print level for DALTON.STAT: 1 HERMIT 1- and 2-electron integral sections will be executed "Old" integral transformation used (limited to max 255 basis functions) Wave function sections will be executed (SIRIUS module) -------------------------------------------------------------------------------- **************************************************************************** *************** Output of molecule and basis set information *************** **************************************************************************** The two title cards from your ".mol" input: ------------------------------------------------------------------------ 1: CO/Scan 2: Dalton Run w/o symmetry ------------------------------------------------------------------------ Atomic type no. 1 -------------------- Nuclear charge: 6.00000 Number of symmetry independent centers: 1 Number of basis sets to read; 2 Basis set file used for this atomic type with Z = 6 : "/home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis/cc-pVTZ" Atomic type no. 2 -------------------- Nuclear charge: 8.00000 Number of symmetry independent centers: 1 Number of basis sets to read; 2 Basis set file used for this atomic type with Z = 8 : "/home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis/cc-pVTZ" SYMADD: Requested addition of symmetry -------------------------------------- Symmetry test threshold: 5.00E-06 @ The molecule is centered at center of mass and rotated @ so principal axes of inertia are along coordinate axes. Symmetry class found: C(oo,v) Symmetry Independent Centres ---------------------------- 8 : 0.00000000 0.00000000 1.28594782 Isotope 1 6 : 0.00000000 0.00000000 -1.71405218 Isotope 1 The following elements were found: X Y SYMGRP: Point group information ------------------------------- @ Full point group is: C(oo,v) @ Represented as: C2v @ * The irrep name for each symmetry: 1: A1 2: B1 3: B2 4: A2 * The point group was generated by: Reflection in the yz-plane Reflection in the xz-plane * Group multiplication table | E C2z Oxz Oyz -----+-------------------- E | E C2z Oxz Oyz C2z | C2z E Oyz Oxz Oxz | Oxz Oyz E C2z Oyz | Oyz Oxz C2z E * Character table | E C2z Oxz Oyz -----+-------------------- A1 | 1 1 1 1 B1 | 1 -1 1 -1 B2 | 1 -1 -1 1 A2 | 1 1 -1 -1 * Direct product table | A1 B1 B2 A2 -----+-------------------- A1 | A1 B1 B2 A2 B1 | B1 A1 A2 B2 B2 | B2 A2 A1 B1 A2 | A2 B2 B1 A1 Isotopic Masses --------------- C 12.000000 O 15.994915 Total mass: 27.994915 amu Natural abundance: 98.663 % Center-of-mass coordinates (a.u.): 0.000000 0.000000 -0.000000 Atoms and basis sets -------------------- Number of atom types : 2 Total number of atoms: 2 Basis set used is "cc-pVTZ" from the basis set library. label atoms charge prim cont basis ---------------------------------------------------------------------- C 1 6.0000 47 35 [10s5p2d1f|4s3p2d1f] O 1 8.0000 47 35 [10s5p2d1f|4s3p2d1f] ---------------------------------------------------------------------- total: 2 14.0000 94 70 ---------------------------------------------------------------------- Cartesian basis used. (Note that d, f, ... atomic GTOs are not all normalized.) Threshold for neglecting AO integrals: 1.00D-12 Cartesian Coordinates (a.u.) ---------------------------- Total number of coordinates: 6 C : 1 x 0.0000000000 2 y 0.0000000000 3 z -1.7140521770 O : 4 x 0.0000000000 5 y 0.0000000000 6 z 1.2859478230 Symmetry Coordinates -------------------- Number of coordinates in each symmetry: 2 2 2 0 Symmetry A1 ( 1) 1 C z 3 2 O z 6 Symmetry B1 ( 2) 3 C x 1 4 O x 4 Symmetry B2 ( 3) 5 C y 2 6 O y 5 Interatomic separations (in Angstrom): -------------------------------------- C O ------ ------ C : 0.000000 O : 1.587532 0.000000 Max interatomic separation is 1.5875 Angstrom ( 3.0000 Bohr) between atoms 2 and 1, "O " and "C ". Min YX interatomic separation is 1.5875 Angstrom ( 3.0000 Bohr) Bond distances (Angstrom): -------------------------- atom 1 atom 2 distance ------ ------ -------- bond distance: O C 1.587532 Principal moments of inertia (u*A**2) and principal axes -------------------------------------------------------- IA 0.000000 0.000000 0.000000 1.000000 IB 17.279406 0.000000 1.000000 0.000000 IC 17.279406 1.000000 0.000000 0.000000 Rotational constants -------------------- @ The molecule is linear. B = 29247.48 MHz ( 0.975591 cm-1) @ Nuclear repulsion energy : 16.000000000000 Hartree Symmetry Orbitals ----------------- Number of orbitals in each symmetry: 32 16 16 6 Symmetry A1 ( 1) 1 C s 1 2 C s 2 3 C s 3 4 C s 4 5 C pz 7 6 C pz 10 7 C pz 13 8 C dxx 14 9 C dyy 17 10 C dzz 19 11 C dxx 20 12 C dyy 23 13 C dzz 25 14 C fxxz 28 15 C fyyz 33 16 C fzzz 35 17 O s 36 18 O s 37 19 O s 38 20 O s 39 21 O pz 42 22 O pz 45 23 O pz 48 24 O dxx 49 25 O dyy 52 26 O dzz 54 27 O dxx 55 28 O dyy 58 29 O dzz 60 30 O fxxz 63 31 O fyyz 68 32 O fzzz 70 Symmetry B1 ( 2) 33 C px 5 34 C px 8 35 C px 11 36 C dxz 16 37 C dxz 22 38 C fxxx 26 39 C fxyy 29 40 C fxzz 31 41 O px 40 42 O px 43 43 O px 46 44 O dxz 51 45 O dxz 57 46 O fxxx 61 47 O fxyy 64 48 O fxzz 66 Symmetry B2 ( 3) 49 C py 6 50 C py 9 51 C py 12 52 C dyz 18 53 C dyz 24 54 C fxxy 27 55 C fyyy 32 56 C fyzz 34 57 O py 41 58 O py 44 59 O py 47 60 O dyz 53 61 O dyz 59 62 O fxxy 62 63 O fyyy 67 64 O fyzz 69 Symmetry A2 ( 4) 65 C dxy 15 66 C dxy 21 67 C fxyz 30 68 O dxy 50 69 O dxy 56 70 O fxyz 65 Symmetries of electric field: B1 (2) B2 (3) A1 (1) Symmetries of magnetic field: B2 (3) B1 (2) A2 (4) .---------------------------------------. | Starting in Integral Section (HERMIT) | `---------------------------------------' *************************************************************************************** ****************** Output from **INTEGRALS input processing (HERMIT) ****************** *************************************************************************************** ************************************************************************* ****************** Output from HERMIT input processing ****************** ************************************************************************* Default print level: 1 * Nuclear model: Point charge Calculation of one- and two-electron Hamiltonian integrals. The following one-electron property integrals are calculated as requested: - overlap integrals - dipole length integrals - Geometrical derivatives of overlap integrals - Geometrical derivatives of one-electron Hamiltonian integrals Center of mass (bohr): 0.000000000000 0.000000000000 -0.000000000000 Operator center (bohr): 0.000000000000 0.000000000000 0.000000000000 Gauge origin (bohr): 0.000000000000 0.000000000000 -0.000000000000 Dipole origin (bohr): 0.000000000000 0.000000000000 -0.000000000000 ************************************************************************ ************************** Output from HERINT ************************** ************************************************************************ Nuclear contribution to dipole moments -------------------------------------- au Debye C m (/(10**-30) z 0.00326952 0.00831030 0.02772016 Threshold for neglecting two-electron integrals: 1.00D-12 HERMIT - Number of two-electron integrals written: 757487 ( 24.5% ) HERMIT - Megabytes written: 8.677 Time used in TWOINT is 0.64 seconds Total CPU time used in HERMIT: 0.68 seconds Total wall time used in HERMIT: 0.18 seconds .----------------------------------. | End of Integral Section (HERMIT) | `----------------------------------' .--------------------------------------------. | Starting in Wave Function Section (SIRIUS) | `--------------------------------------------' NCCEXCI for singlet: 3 3 3 3 NCCEXCI for triplet: 3 3 3 3 *** Output from Huckel module : Using EWMO model: T Using EHT model: F Number of Huckel orbitals each symmetry: 6 2 2 0 EWMO - Energy Weighted Maximum Overlap - is a Huckel type method, which normally is better than Extended Huckel Theory. Reference: Linderberg and Ohrn, Propagators in Quantum Chemistry (Wiley, 1973) Huckel EWMO eigenvalues for symmetry : 1 -20.681852 -11.339772 -1.395551 -0.804454 -0.522498 -0.260772 Huckel EWMO eigenvalues for symmetry : 2 -0.653420 -0.369680 Huckel EWMO eigenvalues for symmetry : 3 -0.653420 -0.369680 ********************************************************************** *SIRIUS* a direct, restricted step, second order MCSCF program * ********************************************************************** Date and time (Linux) : Wed Oct 9 14:43:48 2019 Host name : nazare079.cluster Title lines from ".mol" input file: CO/Scan Dalton Run w/o symmetry Print level on unit LUPRI = 2 is 0 Print level on unit LUW4 = 2 is 5 @ (Integral direct) CC calculation. @ This is a combination run starting with @ a restricted, closed shell Hartree-Fock calculation Initial molecular orbitals are obtained according to ".MOSTART EWMO " input option Wave function specification ============================ For the specification of the Coupled Cluster: see later. @ Wave function type --- CC --- @ Number of closed shell electrons 14 @ Number of electrons in active shells 0 @ Total charge of the molecule 0 @ Spin multiplicity and 2 M_S 1 0 @ Total number of symmetries 4 (point group: C2v) @ Reference state symmetry 1 (irrep name : A1 ) Orbital specifications ====================== @ Abelian symmetry species All | 1 2 3 4 @ | A1 B1 B2 A2 --- | --- --- --- --- @ Total number of orbitals 70 | 32 16 16 6 @ Number of basis functions 70 | 32 16 16 6 ** Automatic occupation of RHF orbitals ** -- Initial occupation of symmetries is determined from extended Huckel guess. -- Initial occupation of symmetries is : @ Occupied SCF orbitals 7 | 5 1 1 0 Maximum number of Fock iterations 0 Maximum number of DIIS iterations 60 Maximum number of QC-SCF iterations 60 Threshold for SCF convergence 1.00D-06 Changes of defaults for CC: --------------------------- -Iterative triple excitations included -Excitation energies calculated *********************************************** ***** DIIS acceleration of SCF iterations ***** *********************************************** C1-DIIS algorithm; max error vectors = 8 Automatic occupation of symmetries with 14 electrons. Iter Total energy Error norm Delta(E) SCF occupation ----------------------------------------------------------------------------- Calculating AOSUPINT (Precalculated AO two-electron integrals are transformed to P-supermatrix elements. Threshold for discarding integrals : 1.00D-12 ) CPU time used in FORMSUP is 0.21 seconds WALL time used in FORMSUP is 0.04 seconds @ 1 -112.296536400 2.06D+00 -1.12D+02 5 1 1 0 Virial theorem: -V/T = 1.996138 @ MULPOP C 0.94; O -0.94; 1 Level shift: doubly occupied orbital energies shifted by -2.00D-01 ----------------------------------------------------------------------------- @ 2 -112.321096839 2.07D+00 -2.46D-02 5 1 1 0 Virial theorem: -V/T = 2.023249 @ MULPOP C -0.28; O 0.28; 2 Level shift: doubly occupied orbital energies shifted by -2.00D-01 ----------------------------------------------------------------------------- @ 3 -112.525488841 2.03D-01 -2.04D-01 5 1 1 0 Virial theorem: -V/T = 2.009558 @ MULPOP C 0.30; O -0.30; 3 Level shift: doubly occupied orbital energies shifted by -5.00D-02 ----------------------------------------------------------------------------- @ 4 -112.530216611 9.54D-02 -4.73D-03 5 1 1 0 Virial theorem: -V/T = 2.008913 @ MULPOP C 0.40; O -0.40; 4 Level shift: doubly occupied orbital energies shifted by -2.50D-02 ----------------------------------------------------------------------------- @ 5 -112.531859869 5.38D-02 -1.64D-03 5 1 1 0 Virial theorem: -V/T = 2.008898 @ MULPOP C 0.40; O -0.40; 5 Level shift: doubly occupied orbital energies shifted by -2.50D-02 ----------------------------------------------------------------------------- @ 6 -112.533072585 2.43D-02 -1.21D-03 5 1 1 0 Virial theorem: -V/T = 2.008822 @ MULPOP C 0.40; O -0.40; 6 Level shift: doubly occupied orbital energies shifted by -1.25D-02 ----------------------------------------------------------------------------- @ 7 -112.533361146 3.39D-03 -2.89D-04 5 1 1 0 Virial theorem: -V/T = 2.008713 @ MULPOP C 0.40; O -0.40; ----------------------------------------------------------------------------- @ 8 -112.533364511 7.41D-04 -3.36D-06 5 1 1 0 Virial theorem: -V/T = 2.008699 @ MULPOP C 0.40; O -0.40; ----------------------------------------------------------------------------- @ 9 -112.533364600 1.70D-04 -8.87D-08 5 1 1 0 Virial theorem: -V/T = 2.008694 @ MULPOP C 0.40; O -0.40; ----------------------------------------------------------------------------- @ 10 -112.533364602 1.34D-05 -1.96D-09 5 1 1 0 Virial theorem: -V/T = 2.008693 @ MULPOP C 0.40; O -0.40; ----------------------------------------------------------------------------- @ 11 -112.533364602 4.57D-06 -1.94D-11 5 1 1 0 Virial theorem: -V/T = 2.008693 @ MULPOP C 0.40; O -0.40; ----------------------------------------------------------------------------- @ 12 -112.533364602 1.15D-06 -2.44D-12 5 1 1 0 Virial theorem: -V/T = 2.008693 @ MULPOP C 0.40; O -0.40; ----------------------------------------------------------------------------- @ 13 -112.533364602 3.13D-07 4.55D-13 5 1 1 0 @ *** DIIS converged in 13 iterations ! @ Converged SCF energy, gradient: -112.533364601588 3.13D-07 - total time used in SIRFCK : 0.00 seconds *** SCF orbital energy analysis *** Only the 20 lowest virtual orbital energies printed in each symmetry. Number of electrons : 14 Orbital occupations : 5 1 1 0 Sym Hartree-Fock orbital energies 1 A1 -20.64304970 -11.51596304 -1.27856831 -0.80120178 -0.52950446 0.20841123 0.27135627 0.42457600 0.68218102 0.79770225 0.98684420 1.15131608 1.27448346 1.76089837 2.02647845 2.53204682 2.69327506 2.91234057 3.15386149 3.16434018 3.47558304 4.08454937 5.07557690 5.60251746 5.61257737 2 B1 -0.49636807 0.00468918 0.40741791 0.79450370 0.92140991 1.75575342 2.03598600 2.85699021 3.03029810 3.34007577 3.57655287 3.80869362 5.57506980 5.85013204 7.00416084 7.23818200 3 B2 -0.49636807 0.00468918 0.40741791 0.79450370 0.92140991 1.75575342 2.03598600 2.85699021 3.03029810 3.34007577 3.57655287 3.80869362 5.57506980 5.85013204 7.00416084 7.23818200 4 A2 0.79770225 1.76089837 2.91234057 3.16434018 5.61257737 6.72753491 E(LUMO) : 0.00468918 au (symmetry 3) - E(HOMO) : -0.49636807 au (symmetry 2) ------------------------------------------ gap : 0.50105724 au --- Writing SIRIFC interface file CPU and wall time for SCF : 0.411 0.086 .-----------------------------------. | --- Final results from SIRIUS --- | `-----------------------------------' @ Spin multiplicity: 1 @ Spatial symmetry: 1 ( irrep A1 in C2v ) @ Total charge of molecule: 0 @ Final HF energy: -112.533364601588 @ Nuclear repulsion: 16.000000000000 @ Electronic energy: -128.533364601588 @ Final gradient norm: 0.000000313267 Date and time (Linux) : Wed Oct 9 14:43:48 2019 Host name : nazare079.cluster INFO: Sorry, plot of MOs with Molden is only implemented for spherical GTOs File label for MO orbitals: 9Oct19 FOCKDIIS (Only coefficients > 0.0100 are printed.) Molecular orbitals for symmetry species 1 (A1 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 C :s 0.0004 0.9971 -0.0056 0.0001 0.0036 -0.0014 -0.0061 2 C :s 0.0016 -0.0133 0.2655 0.9227 0.2912 0.3384 -0.3874 3 C :s -0.0006 0.0035 -0.0016 0.0275 -0.0017 0.0793 -0.9056 4 C :s 0.0007 -0.0006 -0.0472 -0.1306 0.1300 0.4152 4.3387 5 C :pz -0.0006 0.0065 0.1563 -0.0523 -0.7041 0.5527 0.1501 6 C :pz 0.0014 -0.0065 -0.0172 0.0100 0.0155 -0.1940 0.2245 7 C :pz 0.0010 -0.0023 -0.0360 -0.0146 0.0998 1.1282 0.0953 8 C :dxx -0.0001 0.0010 -0.0027 0.0021 0.0035 0.0188 -0.1074 9 C :dyy -0.0001 0.0010 -0.0027 0.0021 0.0035 0.0188 -0.1074 10 C :dzz -0.0001 0.0012 0.0071 0.0052 -0.0115 -0.0118 -0.1108 11 C :dxx -0.0003 0.0020 -0.0057 0.0089 -0.0017 0.0476 -0.6821 12 C :dyy -0.0003 0.0020 -0.0057 0.0089 -0.0017 0.0476 -0.6821 13 C :dzz 0.0004 0.0013 0.0095 0.0154 -0.0221 0.0973 -0.6841 14 C :fxxz -0.0001 0.0003 -0.0001 -0.0010 -0.0006 0.0181 -0.0121 15 C :fyyz -0.0001 0.0003 -0.0001 -0.0010 -0.0006 0.0181 -0.0121 16 C :fzzz 0.0001 0.0001 0.0028 0.0008 -0.0013 0.0185 -0.0145 17 O :s 0.9958 -0.0000 -0.0073 -0.0011 0.0024 0.0252 0.0180 18 O :s -0.0155 0.0002 0.8838 -0.3525 0.1408 -0.2089 -0.0607 19 O :s 0.0052 -0.0002 0.0029 -0.0023 -0.0037 0.0783 0.0371 20 O :s -0.0014 0.0021 -0.0219 -0.0671 0.0935 -1.3193 -0.6630 21 O :pz -0.0037 0.0004 -0.0602 -0.3202 0.6141 0.5444 0.0309 22 O :pz 0.0032 -0.0023 -0.0139 0.0077 -0.0148 -0.1104 -0.1226 23 O :pz 0.0019 -0.0010 0.0100 0.0210 0.0174 0.6191 0.1850 27 O :dxx 0.0025 -0.0002 -0.0002 -0.0013 -0.0011 0.0776 0.0406 28 O :dyy 0.0025 -0.0002 -0.0002 -0.0013 -0.0011 0.0776 0.0406 29 O :dzz 0.0021 0.0004 0.0070 0.0091 -0.0193 0.0517 0.0221 32 O :fzzz -0.0000 0.0001 -0.0002 -0.0014 0.0031 0.0095 0.0103 Orbital 8 9 10 11 12 13 14 1 C :s -0.0522 0.0758 0.0000 0.0759 0.3887 0.4768 -0.0000 2 C :s -0.3986 0.2828 0.0000 0.4322 2.1264 2.4153 -0.0000 3 C :s -0.1403 0.1355 -0.0000 -0.1804 -1.0547 -0.8711 0.0000 4 C :s 1.3796 -0.5563 0.0000 -1.9768 3.4431 0.3068 -0.0000 5 C :pz -0.6004 -0.1824 0.0000 0.2668 0.3321 -1.0536 -0.0000 6 C :pz -0.9412 0.6874 -0.0000 -1.1147 -0.2722 1.0327 -0.0000 7 C :pz 1.8980 -0.0686 0.0000 -1.4036 1.1618 -0.8112 -0.0000 8 C :dxx -0.0097 0.0097 0.0135 -0.0223 -0.1380 -0.1257 0.0097 9 C :dyy -0.0097 0.0097 -0.0135 -0.0223 -0.1380 -0.1257 -0.0097 10 C :dzz -0.0273 0.0066 -0.0000 -0.0221 -0.1539 -0.0986 0.0000 11 C :dxx -0.1640 0.0180 -0.5019 -0.1189 -1.2160 -0.5302 0.0879 12 C :dyy -0.1640 0.0180 0.5019 -0.1189 -1.2160 -0.5302 -0.0879 13 C :dzz 0.0792 0.4524 -0.0000 -0.2872 -0.2757 -1.5387 -0.0000 14 C :fxxz 0.0552 -0.0455 -0.0029 0.0555 0.0256 -0.0822 -0.0586 15 C :fyyz 0.0552 -0.0455 0.0029 0.0555 0.0256 -0.0822 0.0586 16 C :fzzz 0.0765 -0.0155 0.0000 0.0474 0.0297 -0.1007 0.0000 17 O :s 0.0432 0.0595 0.0000 -0.1566 0.0915 -0.0554 0.0000 18 O :s 0.2042 -0.0856 0.0000 -0.8455 0.3863 -0.1376 0.0000 19 O :s 0.1249 -0.5031 0.0000 -0.9133 0.4016 -0.1394 -0.0000 20 O :s -1.6787 1.6325 -0.0000 6.4773 -3.6534 2.3788 0.0000 21 O :pz -0.4527 -0.2543 -0.0000 0.0592 0.1463 -0.0810 -0.0000 22 O :pz 0.0086 -0.6516 0.0000 1.0010 0.2517 -0.8154 0.0000 23 O :pz 0.4075 1.3440 -0.0000 -2.3776 0.5428 -0.5648 -0.0000 24 O :dxx 0.0094 -0.0619 -0.0002 -0.0702 0.0284 -0.0038 0.0078 25 O :dyy 0.0094 -0.0619 0.0002 -0.0702 0.0284 -0.0038 -0.0078 26 O :dzz 0.0110 -0.0439 0.0000 -0.0887 0.0410 -0.0245 -0.0000 27 O :dxx 0.1298 -0.3420 -0.0331 -0.7270 0.3151 -0.1464 -0.4963 28 O :dyy 0.1298 -0.3420 0.0331 -0.7270 0.3151 -0.1464 0.4963 29 O :dzz 0.0415 -0.4308 0.0000 -0.7343 0.3182 -0.0171 -0.0000 30 O :fxxz -0.0064 0.0440 0.0014 -0.0622 -0.0201 0.0566 0.0040 31 O :fyyz -0.0064 0.0440 -0.0014 -0.0622 -0.0201 0.0566 -0.0040 32 O :fzzz 0.0020 0.0488 -0.0000 -0.0630 -0.0137 0.0457 -0.0000 Orbital 15 1 C :s -0.1131 2 C :s -0.6785 3 C :s 0.0985 4 C :s -0.0656 5 C :pz -3.4675 6 C :pz 4.8468 7 C :pz 0.5505 8 C :dxx -0.0160 9 C :dyy -0.0160 10 C :dzz 0.0811 11 C :dxx 0.1097 12 C :dyy 0.1097 13 C :dzz 0.1594 14 C :fxxz -0.2579 15 C :fyyz -0.2579 16 C :fzzz -0.3836 17 O :s -0.1091 18 O :s -0.5529 19 O :s -0.0251 20 O :s 0.5976 21 O :pz 0.1277 22 O :pz 0.2304 23 O :pz -0.1904 27 O :dxx -0.1986 28 O :dyy -0.1986 29 O :dzz 0.3756 30 O :fxxz -0.0120 31 O :fyyz -0.0120 32 O :fzzz -0.0124 Molecular orbitals for symmetry species 2 (B1 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 C :px -0.3209 -0.8316 0.2420 -0.1314 0.0951 -4.0560 2.1745 2 C :px 0.0125 0.1181 1.6282 0.1867 0.0488 6.0634 -3.5405 3 C :px -0.0131 -0.2734 -1.4891 0.3505 -0.4651 0.3652 -0.4011 4 C :dxz -0.0111 0.0030 0.0059 -0.0006 0.0157 0.0176 0.0629 5 C :dxz -0.0393 0.0176 0.0317 -0.2567 -1.0659 -0.2639 -0.5190 6 C :fxxx -0.0003 -0.0100 -0.1092 -0.0185 -0.0001 -0.4228 0.2026 7 C :fxyy -0.0003 -0.0100 -0.1092 -0.0185 -0.0001 -0.4228 0.2026 8 C :fxzz -0.0068 -0.0057 -0.1109 -0.0005 -0.0098 -0.3887 0.3890 9 O :px -0.8401 0.4516 0.0340 0.2893 0.0815 -0.1900 -0.0596 10 O :px 0.0185 -0.0731 0.0037 1.3793 -0.5599 0.0596 -0.0421 11 O :px -0.0529 0.1456 0.1149 -1.3901 0.9480 0.3295 0.3571 12 O :dxz 0.0039 0.0027 0.0007 -0.0011 0.0174 0.0029 0.0018 13 O :dxz 0.0216 0.0083 -0.0233 -0.0040 0.0750 -0.4002 -0.9314 14 O :fxxx -0.0011 0.0056 -0.0009 -0.0973 0.0366 -0.0080 0.0027 15 O :fxyy -0.0011 0.0056 -0.0009 -0.0973 0.0366 -0.0080 0.0027 16 O :fxzz -0.0041 0.0049 -0.0001 -0.0954 0.0421 -0.0083 0.0071 Orbital 8 9 10 11 1 C :px -0.0000 0.1736 -0.0626 0.0995 2 C :px 0.0000 -0.2285 0.1065 1.6442 3 C :px -0.0000 -0.1704 0.2617 -0.1922 4 C :dxz -0.0000 -0.6532 -1.0071 0.1078 5 C :dxz 0.0000 0.1671 0.7914 -0.2686 6 C :fxxx -0.2041 0.1041 -0.0756 -0.2018 7 C :fxyy 0.6123 0.1041 -0.0756 -0.2018 8 C :fxzz -0.0000 -0.3805 0.2746 -0.6968 9 O :px 0.0000 1.8521 -1.6030 -3.0138 10 O :px -0.0000 -2.9278 2.4725 4.9005 11 O :px 0.0000 -0.0692 -0.2124 0.4072 12 O :dxz 0.0000 -0.0119 -0.0016 -0.0001 13 O :dxz 0.0000 -0.4037 0.3432 -0.3238 14 O :fxxx -0.0023 0.2260 -0.1683 -0.3269 15 O :fxyy 0.0070 0.2260 -0.1683 -0.3269 16 O :fxzz -0.0000 0.1507 -0.1763 -0.4154 Molecular orbitals for symmetry species 3 (B2 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 C :py -0.3209 -0.8316 0.2420 -0.1314 0.0951 -4.0560 2.1745 2 C :py 0.0125 0.1181 1.6282 0.1867 0.0488 6.0634 -3.5405 3 C :py -0.0131 -0.2734 -1.4891 0.3505 -0.4651 0.3652 -0.4011 4 C :dyz -0.0111 0.0030 0.0059 -0.0006 0.0157 0.0176 0.0629 5 C :dyz -0.0393 0.0176 0.0317 -0.2567 -1.0659 -0.2639 -0.5190 6 C :fxxy -0.0003 -0.0100 -0.1092 -0.0185 -0.0001 -0.4228 0.2026 7 C :fyyy -0.0003 -0.0100 -0.1092 -0.0185 -0.0001 -0.4228 0.2026 8 C :fyzz -0.0068 -0.0057 -0.1109 -0.0005 -0.0098 -0.3887 0.3890 9 O :py -0.8401 0.4516 0.0340 0.2893 0.0815 -0.1900 -0.0596 10 O :py 0.0185 -0.0731 0.0037 1.3793 -0.5599 0.0596 -0.0421 11 O :py -0.0529 0.1456 0.1149 -1.3901 0.9480 0.3295 0.3571 12 O :dyz 0.0039 0.0027 0.0007 -0.0011 0.0174 0.0029 0.0018 13 O :dyz 0.0216 0.0083 -0.0233 -0.0040 0.0750 -0.4002 -0.9314 14 O :fxxy -0.0011 0.0056 -0.0009 -0.0973 0.0366 -0.0080 0.0027 15 O :fyyy -0.0011 0.0056 -0.0009 -0.0973 0.0366 -0.0080 0.0027 16 O :fyzz -0.0041 0.0049 -0.0001 -0.0954 0.0421 -0.0083 0.0071 Orbital 8 9 10 11 1 C :py 0.0000 0.1736 -0.0626 0.0995 2 C :py -0.0000 -0.2285 0.1065 1.6442 3 C :py -0.0000 -0.1704 0.2617 -0.1922 4 C :dyz -0.0000 -0.6532 -1.0071 0.1078 5 C :dyz 0.0000 0.1671 0.7914 -0.2686 6 C :fxxy 0.6123 0.1041 -0.0756 -0.2018 7 C :fyyy -0.2041 0.1041 -0.0756 -0.2018 8 C :fyzz 0.0000 -0.3805 0.2746 -0.6968 9 O :py 0.0000 1.8521 -1.6030 -3.0138 10 O :py 0.0000 -2.9278 2.4725 4.9005 11 O :py -0.0000 -0.0692 -0.2124 0.4072 12 O :dyz 0.0000 -0.0119 -0.0016 -0.0001 13 O :dyz -0.0000 -0.4037 0.3432 -0.3238 14 O :fxxy 0.0070 0.2260 -0.1683 -0.3269 15 O :fyyy -0.0023 0.2260 -0.1683 -0.3269 16 O :fyzz 0.0000 0.1507 -0.1763 -0.4154 Molecular orbitals for symmetry species 4 (A2 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 1 C :dxy 0.0270 -0.0194 0.1273 1.1744 -0.0268 0.0266 2 C :dxy -1.0038 -0.1758 -0.0417 -0.6128 0.0677 -0.0656 3 C :fxyz -0.0057 0.1172 0.9851 -0.1074 0.1351 -0.0676 4 O :dxy -0.0003 -0.0157 -0.0145 0.0064 -0.0526 -1.1654 5 O :dxy -0.0662 0.9927 -0.2058 0.0866 0.0061 0.5989 6 O :fxyz 0.0028 -0.0081 -0.0619 0.0110 1.0010 -0.0506 Total CPU time used in SIRIUS : 0.46 seconds Total wall time used in SIRIUS : 0.09 seconds Date and time (Linux) : Wed Oct 9 14:43:48 2019 Host name : nazare079.cluster NOTE: 1 informational messages have been issued. Check output, result, and error files for "INFO". .---------------------------------------. | End of Wave Function Section (SIRIUS) | `---------------------------------------' .------------------------------------------. | Starting in Coupled Cluster Section (CC) | `------------------------------------------' ******************************************************************************* ******************************************************************************* * * * * * START OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 165 Number of t2 amplitudes : 27297 Total number of amplitudes in ccsd : 27462 Iter. 1: Coupled cluster MP2 energy : -112.9914341790165651 Iter. 1: Coupled cluster CC2 energy : -112.9835485093495464 Iter. 2: Coupled cluster CC2 energy : -113.0208822047291335 Iter. 3: Coupled cluster CC2 energy : -113.0695594498776160 Iter. 4: Coupled cluster CC2 energy : -113.0691653417062241 Iter. 5: Coupled cluster CC2 energy : -113.0662570637023094 Iter. 6: Coupled cluster CC2 energy : -113.0680262286971356 Iter. 7: Coupled cluster CC2 energy : -113.0677727646978354 Iter. 8: Coupled cluster CC2 energy : -113.0677434118664166 Iter. 9: Coupled cluster CC2 energy : -113.0677533501082337 Iter. 10: Coupled cluster CC2 energy : -113.0677382777881093 Iter. 11: Coupled cluster CC2 energy : -113.0677394579635262 Iter. 12: Coupled cluster CC2 energy : -113.0677367779927636 Iter. 13: Coupled cluster CC2 energy : -113.0677352158930091 Iter. 14: Coupled cluster CC2 energy : -113.0677345546746011 Iter. 15: Coupled cluster CC2 energy : -113.0677342819861906 Iter. 16: Coupled cluster CC2 energy : -113.0677342522821505 Iter. 17: Coupled cluster CC2 energy : -113.0677342591313277 CC2 energy converged to within 0.10D-07 is -113.067734259131 Final 2-norm of the CC vector function: 8.83182920D-08 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -112.5333646016 Total MP2 energy: -112.9914341790 Total CC2 energy: -113.0677342591 +--------------------------------------------+ ! Calculating singlet intermediates for CCLR ! +--------------------------------------------+ E-intermediates calculated Fock-intermediate calculated ******************************************************************* * * *---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------* * * *---------- CALCULATION OF EXCITATION ENERGIES >---------* * * ******************************************************************* +--------------------------+ ! CC2 Excitation Energies ! +--------------------------+ -------------------------- Symmetry class Nr.: 1 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 27462 Converging for 3 roots. Start vector guessed from diagonal ... selected element no.151 Start vector guessed from diagonal ... selected element no.136 Start vector guessed from diagonal ... selected element no.109 SYMMETRY CLASS NR. 1 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2028456697 5.5197114544 2 0.2256148014 6.1392910451 3 0.4561837726 12.4133919062 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -112.864888589399385 @@ 1 2 -112.842119457705465 @@ 1 3 -112.611550486543280 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.5197 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.0306 % Double Excitation Contribution : 8.9694 % ||T1||/||T2|| : 3.1858 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 136 | | 0.663913 | | 3 3 | 1 1 | 151 | | -0.663913 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 1 1 1 1 | 136 136 | 9316 | -0.145968 | | 2 2 2 2 | 2 1 1 1 | 137 136 | 9452 | 0.069200 | | 3 3 3 3 | 1 1 1 1 | 151 151 | 11476 | 0.145968 | | 3 3 3 3 | 2 1 1 1 | 152 151 | 11627 | -0.069200 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9663 Printed all single excitations greater than 0.190820 Printed all double excitations greater than 0.059898 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.1393 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 84.6554 % Double Excitation Contribution : 15.3446 % ||T1||/||T2|| : 2.3488 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 109 | | 0.222937 | | 2 2 | 1 1 | 136 | | 0.608559 | | 3 3 | 1 1 | 151 | | 0.608559 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 1 1 1 1 | 136 136 | 9316 | -0.145607 | | 3 2 3 2 | 1 1 1 1 | 151 136 | 11461 | -0.243621 | | 3 3 3 3 | 1 1 1 1 | 151 151 | 11476 | -0.145607 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9445 Printed all single excitations greater than 0.184017 Printed all double excitations greater than 0.078344 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.4134 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.6701 % Double Excitation Contribution : 9.3299 % ||T1||/||T2|| : 3.1174 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 4 | 82 | | 0.207566 | | 1 1 | 1 5 | 109 | | 0.879622 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 5 4 | 109 82 | 5968 | -0.078211 | | 1 1 1 1 | 3 1 5 4 | 111 82 | 6187 | 0.069093 | | 2 1 2 1 | 1 1 1 4 | 136 82 | 9262 | 0.125718 | | 3 1 3 1 | 1 1 1 4 | 151 82 | 11407 | 0.125718 | | 3 2 3 2 | 1 1 1 1 | 151 136 | 11461 | 0.093244 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9317 Printed all single excitations greater than 0.190442 Printed all double excitations greater than 0.061090 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 54759 Converging for 3 roots. Start vector guessed from diagonal ... selected element no.151 Start vector guessed from diagonal ... selected element no.136 Start vector guessed from diagonal ... selected element no.109 SYMMETRY CLASS NR. 1 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1430116830 3.8915458540 2 0.1695254529 4.6130222322 3 0.3456452605 9.4054859844 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -112.924722576082530 @@ 1 2 -112.898208806232290 @@ 1 3 -112.722088998608456 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.8915 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.6127 % Double Excitation Contribution (+/-): 1.6360 % / 0.7513 % ||T1||/||T2|| : 6.3944 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 136 | | 0.684613 | | 3 3 | 1 1 | 151 | | 0.684613 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 151 136 | (+) 11461 | -0.101668 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9735 Printed all single excitations greater than 0.197598 Printed all double excitations greater than 0.030902 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 4.6130 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.1283 % Double Excitation Contribution (+/-): 0.4718 % / 2.3999 % ||T1||/||T2|| : 5.8157 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 136 | | 0.685305 | | 3 3 | 1 1 | 151 | | -0.685305 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 151 136 | (-) 11461 | -0.118212 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9764 Printed all single excitations greater than 0.197107 Printed all double excitations greater than 0.033892 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.4055 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.1048 % Double Excitation Contribution (+/-): 0.6313 % / 1.2639 % ||T1||/||T2|| : 7.1949 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 109 | | 0.903245 | | 1 1 | 3 5 | 111 | | -0.344614 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 1 1 4 | 136 82 | (+) 9262 | 0.041240 | | 2 1 2 1 | 1 1 1 4 | 136 82 | (-) 9262 | 0.051866 | | 3 1 3 1 | 1 1 1 4 | 151 82 | (+) 11407 | 0.041240 | | 3 1 3 1 | 1 1 1 4 | 151 82 | (-) 11407 | 0.051866 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9713 Printed all single excitations greater than 0.198096 Printed all double excitations greater than 0.027533 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 24408 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 61 Start vector guessed from diagonal ... selected element no. 76 Start vector guessed from diagonal ... selected element no. 77 SYMMETRY CLASS NR. 2 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2129034241 5.7933968721 2 0.3967870296 10.7971243124 3 0.4347232214 11.8294206038 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -112.854830835058095 @@ 2 2 -112.670947229514013 @@ 2 3 -112.633011037683460 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.7934 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.7452 % Double Excitation Contribution : 8.2548 % ||T1||/||T2|| : 3.3338 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 5 | 61 | | 0.941702 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 17 1 3 | 1 71 | 7561 | 0.133653 | | 2 1 1 1 | 1 17 2 3 | 16 71 | 7576 | 0.112838 | | 2 1 1 1 | 7 13 1 4 | 7 94 | 10051 | -0.067854 | | 1 1 2 1 | 7 16 1 3 | 82 70 | 7534 | -0.077148 | | 1 1 2 1 | 25 12 1 4 | 100 93 | 10036 | -0.076421 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9663 Printed all single excitations greater than 0.191567 Printed all double excitations greater than 0.057462 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.7971 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.0189 % Double Excitation Contribution : 7.9811 % ||T1||/||T2|| : 3.3955 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 76 | | 0.899903 | | 1 2 | 3 1 | 78 | | -0.259901 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 4 8 5 5 | 64 116 | 12484 | 0.062890 | | 1 1 2 1 | 16 8 1 5 | 91 116 | 12511 | -0.152743 | | 4 1 3 1 | 4 8 1 5 | 106 116 | 12526 | -0.122682 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9590 Printed all single excitations greater than 0.191853 Printed all double excitations greater than 0.056502 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 11.8294 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 84.4318 % Double Excitation Contribution : 15.5682 % ||T1||/||T2|| : 2.3288 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 76 | | 0.401056 | | 2 1 | 1 4 | 46 | | 0.784772 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 10 21 1 2 | 10 48 | 5086 | 0.087684 | | 2 1 1 1 | 13 12 5 4 | 73 93 | 10009 | -0.093372 | | 2 1 1 1 | 7 13 1 4 | 7 94 | 10051 | 0.182876 | | 1 1 2 1 | 25 12 1 4 | 100 93 | 10036 | 0.217614 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9348 Printed all single excitations greater than 0.183774 Printed all double excitations greater than 0.078913 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 48708 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 61 Start vector guessed from diagonal ... selected element no. 76 Start vector guessed from diagonal ... selected element no. 77 3 4.92609339D-01 5.82984793D-03 *** CCRED WARNING **** COMPLEX VALUE. REDUCED EIGENVALUES real part: Column 1 1 0.16948391 2 0.36389544 3 0.49260934 ==== End of matrix output ==== REDUCED EIGENVALUES imaginary part: Column 1 3 0.00582985 ==== End of matrix output ==== **WARNING CCRED: COMPLEX EIGENVALUES. SYMMETRY CLASS NR. 2 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1698296842 4.6213007879 2 0.3358545670 9.1390676612 3 0.3697541771 10.0615229760 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -112.897904574899655 @@ 2 2 -112.731879692135976 @@ 2 3 -112.697980082042548 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.6213 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0449 % Double Excitation Contribution (+/-): 0.5673 % / 1.3879 % ||T1||/||T2|| : 7.0815 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 4 | 46 | | 0.201097 | | 2 1 | 1 5 | 61 | | 0.950443 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 17 1 3 | 1 71 | (-) 7561 | -0.041730 | | 2 1 1 1 | 1 17 2 3 | 16 71 | (+) 7576 | 0.042509 | | 2 1 1 1 | 1 17 2 3 | 16 71 | (-) 7576 | -0.055327 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9749 Printed all single excitations greater than 0.198035 Printed all double excitations greater than 0.027965 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.1391 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.5768 % Double Excitation Contribution (+/-): 0.8540 % / 2.5692 % ||T1||/||T2|| : 5.3116 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 76 | | 0.452115 | | 2 1 | 1 4 | 46 | | 0.827528 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 13 12 5 4 | 73 93 | (-) 10009 | 0.039538 | | 2 1 1 1 | 7 13 1 4 | 7 94 | (+) 10051 | 0.064153 | | 2 1 1 1 | 7 13 1 4 | 7 94 | (-) 10051 | -0.082070 | | 1 1 2 1 | 25 12 1 4 | 100 93 | (-) 10036 | -0.068169 | | 1 1 2 1 | 16 8 1 5 | 91 116 | (-) 12511 | 0.040551 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9528 Printed all single excitations greater than 0.196547 Printed all double excitations greater than 0.037004 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.0615 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.6930 % Double Excitation Contribution (+/-): 0.5716 % / 1.7354 % ||T1||/||T2|| : 6.5074 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 76 | | 0.898080 | | 1 2 | 3 1 | 78 | | -0.300523 | | 2 1 | 1 4 | 46 | | -0.234352 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 16 8 1 5 | 91 116 | (-) 12511 | 0.064066 | | 4 1 3 1 | 4 8 1 5 | 106 116 | (+) 12526 | -0.049898 | | 4 1 3 1 | 4 8 1 5 | 106 116 | (-) 12526 | 0.056986 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9806 Printed all single excitations greater than 0.197680 Printed all double excitations greater than 0.030378 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 24408 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 61 Start vector guessed from diagonal ... selected element no. 82 Start vector guessed from diagonal ... selected element no. 83 SYMMETRY CLASS NR. 3 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2129034241 5.7933968721 2 0.3967870296 10.7971243124 3 0.4347232214 11.8294206038 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -112.854830835058095 @@ 3 2 -112.670947229514013 @@ 3 3 -112.633011037683474 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.7934 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.7452 % Double Excitation Contribution : 8.2548 % ||T1||/||T2|| : 3.3338 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 5 | 61 | | 0.941702 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 17 1 3 | 1 71 | 7561 | 0.112838 | | 3 1 1 1 | 1 17 2 3 | 16 71 | 7576 | 0.133653 | | 3 1 1 1 | 7 13 1 4 | 7 94 | 10051 | -0.076421 | | 1 1 3 1 | 1 16 1 3 | 82 70 | 7534 | -0.077148 | | 1 1 3 1 | 19 12 1 4 | 100 93 | 10036 | -0.067854 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9663 Printed all single excitations greater than 0.191567 Printed all double excitations greater than 0.057462 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.7971 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.0189 % Double Excitation Contribution : 7.9811 % ||T1||/||T2|| : 3.3955 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 82 | | 0.899903 | | 1 3 | 3 1 | 84 | | -0.259901 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 18 1 5 | 1 126 | 13501 | -0.122682 | | 3 1 1 1 | 1 18 2 5 | 16 126 | 13516 | -0.152743 | | 1 1 3 1 | 1 17 1 5 | 82 125 | 13474 | 0.062890 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9590 Printed all single excitations greater than 0.191853 Printed all double excitations greater than 0.056502 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 11.8294 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 84.4318 % Double Excitation Contribution : 15.5682 % ||T1||/||T2|| : 2.3288 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 82 | | 0.401056 | | 3 1 | 1 4 | 46 | | 0.784772 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 10 21 2 2 | 25 48 | 5101 | 0.087684 | | 3 1 1 1 | 13 12 5 4 | 73 93 | 10009 | -0.093372 | | 3 1 1 1 | 7 13 1 4 | 7 94 | 10051 | 0.217614 | | 1 1 3 1 | 19 12 1 4 | 100 93 | 10036 | 0.182876 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9348 Printed all single excitations greater than 0.183774 Printed all double excitations greater than 0.078913 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 48708 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 61 Start vector guessed from diagonal ... selected element no. 82 Start vector guessed from diagonal ... selected element no. 83 3 4.92609339D-01 5.82984793D-03 *** CCRED WARNING **** COMPLEX VALUE. REDUCED EIGENVALUES real part: Column 1 1 0.16948391 2 0.36389544 3 0.49260934 ==== End of matrix output ==== REDUCED EIGENVALUES imaginary part: Column 1 3 0.00582985 ==== End of matrix output ==== **WARNING CCRED: COMPLEX EIGENVALUES. SYMMETRY CLASS NR. 3 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1698301875 4.6213144825 2 0.3358548948 9.1390765820 3 0.3697539900 10.0615178837 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -112.897904071633377 @@ 3 2 -112.731879364301534 @@ 3 3 -112.697980269179823 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.6213 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0449 % Double Excitation Contribution (+/-): 0.5673 % / 1.3879 % ||T1||/||T2|| : 7.0815 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 4 | 46 | | 0.201097 | | 3 1 | 1 5 | 61 | | 0.950443 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 17 1 3 | 1 71 | (-) 7561 | -0.055327 | | 3 1 1 1 | 1 17 2 3 | 16 71 | (-) 7576 | -0.041730 | | 2 2 3 1 | 1 10 1 4 | 46 55 | (+) 21106 | -0.042510 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9749 Printed all single excitations greater than 0.198035 Printed all double excitations greater than 0.027965 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.1391 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.5768 % Double Excitation Contribution (+/-): 0.8540 % / 2.5692 % ||T1||/||T2|| : 5.3116 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 82 | | 0.452106 | | 3 1 | 1 4 | 46 | | 0.827534 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 13 12 5 4 | 73 93 | (-) 10009 | 0.039539 | | 3 1 1 1 | 7 13 1 4 | 7 94 | (-) 10051 | -0.068169 | | 3 1 1 1 | 1 18 2 5 | 16 126 | (-) 13516 | 0.040549 | | 1 1 3 1 | 19 12 1 4 | 100 93 | (-) 10036 | -0.082071 | | 4 2 1 1 | 1 11 1 4 | 1 56 | (+) 21121 | -0.064154 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9528 Printed all single excitations greater than 0.196547 Printed all double excitations greater than 0.037004 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.0615 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.6930 % Double Excitation Contribution (+/-): 0.5716 % / 1.7355 % ||T1||/||T2|| : 6.5074 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 82 | | 0.898079 | | 1 3 | 3 1 | 84 | | -0.300521 | | 3 1 | 1 4 | 46 | | -0.234357 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 18 1 5 | 1 126 | (-) 13501 | 0.056986 | | 3 1 1 1 | 1 18 2 5 | 16 126 | (-) 13516 | 0.064066 | | 4 1 1 2 | 4 8 3 1 | 16 83 | (+) 22756 | 0.049899 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9806 Printed all single excitations greater than 0.197680 Printed all double excitations greater than 0.030378 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 21624 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 31 Start vector guessed from diagonal ... selected element no. 46 Start vector guessed from diagonal ... selected element no. 32 SYMMETRY CLASS NR. 4 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1913142307 5.2059250364 2 0.2028493846 5.5198125420 3 0.5892289408 16.0337350951 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -112.876420028430275 @@ 4 2 -112.864884874498699 @@ 4 3 -112.478505318353456 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.2059 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.0968 % Double Excitation Contribution : 10.9032 % ||T1||/||T2|| : 2.8586 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 46 | | -0.656820 | | 3 2 | 1 1 | 31 | | 0.656874 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 5 1 4 | 1 86 | 16765 | -0.129464 | | 4 1 1 1 | 1 19 1 5 | 1 127 | 19225 | 0.129447 | | 4 1 1 1 | 4 19 3 5 | 16 127 | 19240 | 0.129453 | | 2 1 3 1 | 1 4 1 4 | 46 85 | 16750 | -0.129457 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9643 Printed all single excitations greater than 0.188782 Printed all double excitations greater than 0.066040 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.5198 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 87.0449 % Double Excitation Contribution : 12.9551 % ||T1||/||T2|| : 2.5921 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 46 | | 0.649214 | | 3 2 | 1 1 | 31 | | 0.649218 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 5 1 4 | 1 86 | 16765 | -0.137913 | | 4 1 1 1 | 1 19 1 5 | 1 127 | 19225 | -0.137914 | | 4 1 1 1 | 4 19 3 5 | 16 127 | 19240 | -0.147535 | | 2 1 3 1 | 1 4 1 4 | 46 85 | 16750 | -0.147533 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9615 Printed all single excitations greater than 0.186596 Printed all double excitations greater than 0.071986 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.0337 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 84.7497 % Double Excitation Contribution : 15.2503 % ||T1||/||T2|| : 2.3574 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 2 1 | 47 | | 0.631824 | | 3 2 | 2 1 | 32 | | 0.631777 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 22 1 5 | 1 130 | 19405 | -0.164225 | | 3 1 2 1 | 1 7 1 4 | 31 88 | 16915 | -0.164215 | | 2 1 3 1 | 1 7 1 4 | 46 88 | 16930 | -0.158933 | | 2 1 3 1 | 1 21 1 5 | 46 129 | 19390 | -0.158943 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9502 Printed all single excitations greater than 0.184119 Printed all double excitations greater than 0.078103 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 43188 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 31 Start vector guessed from diagonal ... selected element no. 46 Start vector guessed from diagonal ... selected element no. 32 SYMMETRY CLASS NR. 4 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1695250179 4.6130103951 2 0.1892222332 5.1489988876 3 0.5911412188 16.0857708263 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -112.898209241238533 @@ 4 2 -112.878512025969044 @@ 4 3 -112.476593040359447 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.6130 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.1285 % Double Excitation Contribution (+/-): 0.4718 % / 2.3998 % ||T1||/||T2|| : 5.8159 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 46 | | 0.685324 | | 3 2 | 1 1 | 31 | | 0.685288 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 5 1 4 | 1 86 | (-) 16765 | 0.056580 | | 4 1 1 1 | 1 19 1 5 | 1 127 | (-) 19225 | 0.056583 | | 4 1 1 1 | 4 19 3 5 | 16 127 | (-) 19240 | 0.061624 | | 2 1 3 1 | 1 4 1 4 | 46 85 | (-) 16750 | 0.061620 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9764 Printed all single excitations greater than 0.197108 Printed all double excitations greater than 0.033891 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.1490 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.4424 % Double Excitation Contribution (+/-): 0.5142 % / 3.0434 % ||T1||/||T2|| : 5.2066 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 46 | | -0.683466 | | 3 2 | 1 1 | 31 | | 0.683471 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 5 1 4 | 1 86 | (-) 16765 | 0.062046 | | 4 1 1 1 | 1 19 1 5 | 1 127 | (-) 19225 | -0.062044 | | 4 1 1 1 | 4 19 3 5 | 16 127 | (-) 19240 | -0.072144 | | 2 1 3 1 | 1 4 1 4 | 46 85 | (-) 16750 | 0.072142 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9759 Printed all single excitations greater than 0.196410 Printed all double excitations greater than 0.037723 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.0858 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.7463 % Double Excitation Contribution (+/-): 1.3622 % / 3.8915 % ||T1||/||T2|| : 4.2467 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 2 1 | 47 | | 0.670779 | | 3 2 | 2 1 | 32 | | 0.670559 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 5 1 4 | 2 86 | (+) 16766 | 0.061311 | | 4 1 1 1 | 1 22 1 5 | 1 130 | (-) 19405 | 0.083940 | | 3 1 2 1 | 1 7 1 4 | 31 88 | (-) 16915 | 0.083919 | | 2 1 3 1 | 1 7 1 4 | 46 88 | (-) 16930 | 0.081158 | | 2 1 3 1 | 1 21 1 5 | 46 129 | (+) 19390 | -0.061328 | | 2 1 3 1 | 1 21 1 5 | 46 129 | (-) 19390 | 0.081179 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9666 Printed all single excitations greater than 0.194675 Printed all double excitations greater than 0.045842 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 165 Number of t2 amplitudes : 27297 Total number of amplitudes in ccsd : 27462 Iter. 1: Coupled cluster RSTAR energy : -113.0677342591313277 Iter. 1: Coupled cluster CCSD energy : -112.8926471783481702 Iter. 2: Coupled cluster CCSD energy : -112.9591431712653673 Iter. 3: Coupled cluster CCSD energy : -112.9782101154217031 Iter. 4: Coupled cluster CCSD energy : -112.9765287982838657 Iter. 5: Coupled cluster CCSD energy : -112.9746274897060943 Iter. 6: Coupled cluster CCSD energy : -112.9738718856853694 Iter. 7: Coupled cluster CCSD energy : -112.9734399548833039 Iter. 8: Coupled cluster CCSD energy : -112.9733952379088038 Iter. 9: Coupled cluster CCSD energy : -112.9733827612433288 Iter. 10: Coupled cluster CCSD energy : -112.9733864002512860 Iter. 11: Coupled cluster CCSD energy : -112.9733784600280728 Iter. 12: Coupled cluster CCSD energy : -112.9733793317706301 Iter. 13: Coupled cluster CCSD energy : -112.9733783390290824 Iter. 14: Coupled cluster CCSD energy : -112.9733781564181925 Iter. 15: Coupled cluster CCSD energy : -112.9733780408981687 Iter. 16: Coupled cluster CCSD energy : -112.9733781154338459 Iter. 17: Coupled cluster CCSD energy : -112.9733780955219231 Iter. 18: Coupled cluster CCSD energy : -112.9733781021164702 CCSD energy converged to within 0.10D-07 is -112.973378102116 Final 2-norm of the CC vector function: 6.77553151D-08 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -112.5333646016 Total RSTAR energy: -113.0677342591 Total CCSD energy: -112.9733781021 +--------------------------------------------+ ! Calculating singlet intermediates for CCLR ! +--------------------------------------------+ E-intermediates calculated Fock-intermediate calculated Gamma-intermediate calculated BF-intermediate calculated C-intermediate calculated D-intermediate calculated +--------------------------------------------+ ! Calculating triplet intermediates for CCLR ! +--------------------------------------------+ Triplet D and CD intermediate calculated ******************************************************************* * * *---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------* * * *---------- CALCULATION OF EXCITATION ENERGIES >---------* * * ******************************************************************* +---------------------------+ ! CCSD Excitation Energies ! +---------------------------+ -------------------------- Symmetry class Nr.: 1 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 27462 Converging for 3 roots. Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 1 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1370177928 3.7284438039 2 0.2446158623 6.6563362138 3 0.4885709490 13.2946918068 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -112.836360309299323 @@ 1 2 -112.728762239781673 @@ 1 3 -112.484807153125189 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.7284 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.2994 % Double Excitation Contribution : 8.7006 % ||T1||/||T2|| : 3.2394 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 136 | | 0.666116 | | 3 3 | 1 1 | 151 | | -0.666116 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 1 1 1 1 | 136 136 | 9316 | -0.147345 | | 3 3 3 3 | 1 1 1 1 | 151 151 | 11476 | 0.147345 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9648 Printed all single excitations greater than 0.191101 Printed all double excitations greater than 0.058993 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.6563 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.9854 % Double Excitation Contribution : 9.0146 % ||T1||/||T2|| : 3.1770 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 109 | | 0.391262 | | 1 1 | 3 5 | 111 | | -0.218711 | | 2 2 | 1 1 | 136 | | 0.583466 | | 3 3 | 1 1 | 151 | | 0.583466 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 1 1 1 1 | 136 136 | 9316 | -0.125326 | | 3 2 3 2 | 1 1 1 1 | 151 136 | 11461 | -0.129385 | | 3 3 3 3 | 1 1 1 1 | 151 151 | 11476 | -0.125326 | | 2 3 3 2 | 1 1 1 1 | 46 31 | 26533 | -0.077591 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9675 Printed all single excitations greater than 0.190773 Printed all double excitations greater than 0.060049 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.2947 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 85.7241 % Double Excitation Contribution : 14.2759 % ||T1||/||T2|| : 2.4505 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 4 | 82 | | 0.294177 | | 1 1 | 1 5 | 109 | | 0.744863 | | 1 1 | 2 5 | 110 | | -0.204464 | | 2 2 | 1 1 | 136 | | -0.244166 | | 3 3 | 1 1 | 151 | | -0.244166 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 1 1 4 | 136 82 | 9262 | 0.103210 | | 3 1 3 1 | 1 1 1 4 | 151 82 | 11407 | 0.103210 | | 2 2 2 2 | 1 1 1 1 | 136 136 | 9316 | 0.083656 | | 3 3 3 3 | 1 1 1 1 | 151 151 | 11476 | 0.083656 | | 2 2 1 1 | 1 1 5 4 | 61 46 | 15571 | -0.081609 | | 2 2 1 1 | 1 1 5 5 | 61 61 | 15586 | -0.081521 | | 1 2 2 1 | 1 1 1 4 | 76 46 | 16591 | 0.079856 | | 3 3 1 1 | 1 1 5 4 | 61 46 | 21457 | -0.081609 | | 3 3 1 1 | 1 1 5 5 | 61 61 | 21472 | -0.081521 | | 1 3 3 1 | 1 1 1 4 | 82 46 | 22948 | 0.079856 | | 2 3 3 2 | 1 1 1 1 | 46 31 | 26533 | 0.085217 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9404 Printed all single excitations greater than 0.185175 Printed all double excitations greater than 0.075567 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 54759 Converging for 3 roots. Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 1 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.0875454126 2.3822318589 2 0.1137882378 3.0963354569 3 0.3125622215 8.5052507001 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -112.885832689486577 @@ 1 2 -112.859589864333742 @@ 1 3 -112.660815880567711 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.3822 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2569 % Double Excitation Contribution (+/-): 0.9023 % / 0.8407 % ||T1||/||T2|| : 7.5080 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 136 | | 0.687038 | | 3 3 | 1 1 | 151 | | 0.687038 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 1 1 5 | 136 109 | (+) 9289 | 0.027444 | | 2 1 2 1 | 1 1 1 5 | 136 109 | (-) 9289 | -0.028347 | | 3 1 3 1 | 1 1 1 5 | 151 109 | (+) 11434 | 0.027444 | | 3 1 3 1 | 1 1 1 5 | 151 109 | (-) 11434 | -0.028347 | | 3 2 3 2 | 1 1 1 1 | 151 136 | (+) 11461 | -0.068439 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9756 Printed all single excitations greater than 0.198249 Printed all double excitations greater than 0.026405 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 3.0963 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7692 % Double Excitation Contribution (+/-): 0.2783 % / 1.9525 % ||T1||/||T2|| : 6.6202 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 136 | | 0.688635 | | 3 3 | 1 1 | 151 | | -0.688635 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 151 136 | (-) 11461 | -0.098133 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9788 Printed all single excitations greater than 0.197757 Printed all double excitations greater than 0.029872 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.5053 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5358 % Double Excitation Contribution (+/-): 0.2817 % / 1.1825 % ||T1||/||T2|| : 8.2035 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 109 | | 0.894956 | | 1 1 | 3 5 | 111 | | -0.396360 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 1 1 4 | 136 82 | (-) 9262 | 0.037925 | | 3 1 3 1 | 1 1 1 4 | 151 82 | (-) 11407 | 0.037925 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9803 Printed all single excitations greater than 0.198530 Printed all double excitations greater than 0.024201 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 24408 Converging for 3 roots. Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 2 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1754958011 4.7754836703 2 0.3347941150 9.1102112933 3 0.4003062912 10.8928882907 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -112.797882301041014 @@ 2 2 -112.638583987161056 @@ 2 3 -112.573071810947809 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.7755 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.9885 % Double Excitation Contribution : 7.0115 % ||T1||/||T2|| : 3.6417 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 5 | 61 | | 0.946534 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 17 1 3 | 1 71 | 7561 | 0.079214 | | 2 1 1 1 | 1 17 2 3 | 16 71 | 7576 | 0.059077 | | 2 1 1 1 | 7 13 1 4 | 7 94 | 10051 | -0.067054 | | 1 1 2 1 | 7 16 1 3 | 82 70 | 7534 | -0.077864 | | 1 1 2 1 | 25 12 1 4 | 100 93 | 10036 | -0.116325 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9643 Printed all single excitations greater than 0.192861 Printed all double excitations greater than 0.052959 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.1102 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.5467 % Double Excitation Contribution : 9.4533 % ||T1||/||T2|| : 3.0949 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 76 | | 0.877318 | | 1 2 | 3 1 | 78 | | -0.325690 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 17 1 3 | 1 71 | 7561 | -0.073337 | | 2 1 1 1 | 4 8 5 5 | 64 116 | 12484 | 0.068677 | | 1 1 2 1 | 25 12 1 4 | 100 93 | 10036 | -0.067237 | | 1 1 2 1 | 16 8 1 5 | 91 116 | 12511 | -0.163785 | | 4 1 3 1 | 4 8 1 5 | 106 116 | 12526 | -0.092621 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9622 Printed all single excitations greater than 0.190312 Printed all double excitations greater than 0.061493 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.8929 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 57.2066 % Double Excitation Contribution : 42.7934 % ||T1||/||T2|| : 1.1562 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 76 | | 0.190515 | | 2 1 | 1 4 | 46 | | 0.705065 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 17 1 3 | 1 71 | 7561 | 0.232731 | | 2 1 1 1 | 7 13 1 4 | 7 94 | 10051 | 0.173937 | | 1 1 2 1 | 25 12 1 4 | 100 93 | 10036 | 0.397552 | | 4 1 1 3 | 1 2 1 1 | 1 83 | 22741 | 0.271449 | | 2 1 3 3 | 1 1 1 1 | 46 82 | 22726 | 0.183127 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9397 Printed all single excitations greater than 0.151270 Printed all double excitations greater than 0.130833 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 48708 Converging for 3 roots. Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 2 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1299976679 3.5374164886 2 0.2926520368 7.9634670129 3 0.3200095676 8.7079032943 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -112.843380434182038 @@ 2 2 -112.680726065327420 @@ 2 3 -112.653368534534707 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.5374 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4547 % Double Excitation Contribution (+/-): 0.2506 % / 1.2946 % ||T1||/||T2|| : 7.9821 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 5 | 61 | | 0.958864 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 17 2 3 | 16 71 | (-) 7576 | -0.037717 | | 1 1 2 1 | 25 12 1 4 | 100 93 | (-) 10036 | 0.048303 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9608 Printed all single excitations greater than 0.198449 Printed all double excitations greater than 0.024862 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.9635 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.6474 % Double Excitation Contribution (+/-): 0.2441 % / 2.1085 % ||T1||/||T2|| : 6.4426 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 76 | | 0.836408 | | 1 2 | 3 1 | 78 | | -0.337371 | | 2 1 | 1 4 | 46 | | 0.368860 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 7 13 1 4 | 7 94 | (-) 10051 | -0.037540 | | 1 1 2 1 | 16 8 1 5 | 91 116 | (-) 12511 | 0.073914 | | 4 1 3 1 | 4 8 1 5 | 106 116 | (-) 12526 | 0.047470 | | 4 1 1 3 | 1 2 1 1 | 1 83 | (-) 22741 | -0.032135 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9796 Printed all single excitations greater than 0.197633 Printed all double excitations greater than 0.030676 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.7079 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.5790 % Double Excitation Contribution (+/-): 0.4335 % / 4.9874 % ||T1||/||T2|| : 4.1769 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 76 | | 0.444412 | | 2 1 | 1 4 | 46 | | -0.811776 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 17 1 3 | 1 71 | (-) 7561 | -0.063919 | | 2 1 1 1 | 13 12 5 4 | 73 93 | (-) 10009 | -0.059511 | | 2 1 1 1 | 7 13 1 4 | 7 94 | (+) 10051 | -0.047477 | | 2 1 1 1 | 7 13 1 4 | 7 94 | (-) 10051 | 0.093500 | | 4 1 1 3 | 1 2 1 1 | 1 83 | (-) 22741 | 0.101175 | | 2 1 3 3 | 1 1 1 1 | 46 82 | (-) 22726 | 0.086944 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9449 Printed all single excitations greater than 0.194504 Printed all double excitations greater than 0.046566 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 24408 Converging for 3 roots. Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 3 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1754958011 4.7754836703 2 0.3347941150 9.1102112933 3 0.4003062912 10.8928882907 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -112.797882301041028 @@ 3 2 -112.638583987161070 @@ 3 3 -112.573071810947809 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.7755 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.9885 % Double Excitation Contribution : 7.0115 % ||T1||/||T2|| : 3.6417 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 5 | 61 | | 0.946534 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 17 1 3 | 1 71 | 7561 | 0.059077 | | 3 1 1 1 | 1 17 2 3 | 16 71 | 7576 | 0.079214 | | 3 1 1 1 | 7 13 1 4 | 7 94 | 10051 | -0.116325 | | 1 1 3 1 | 1 16 1 3 | 82 70 | 7534 | -0.077864 | | 1 1 3 1 | 19 12 1 4 | 100 93 | 10036 | -0.067054 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9643 Printed all single excitations greater than 0.192861 Printed all double excitations greater than 0.052959 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.1102 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.5467 % Double Excitation Contribution : 9.4533 % ||T1||/||T2|| : 3.0949 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 82 | | 0.877318 | | 1 3 | 3 1 | 84 | | -0.325690 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 17 2 3 | 16 71 | 7576 | -0.073337 | | 3 1 1 1 | 7 13 1 4 | 7 94 | 10051 | -0.067237 | | 3 1 1 1 | 1 18 1 5 | 1 126 | 13501 | -0.092621 | | 3 1 1 1 | 1 18 2 5 | 16 126 | 13516 | -0.163785 | | 1 1 3 1 | 1 17 1 5 | 82 125 | 13474 | 0.068677 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9622 Printed all single excitations greater than 0.190312 Printed all double excitations greater than 0.061493 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.8929 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 57.2066 % Double Excitation Contribution : 42.7934 % ||T1||/||T2|| : 1.1562 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 82 | | 0.190515 | | 3 1 | 1 4 | 46 | | 0.705065 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 17 2 3 | 16 71 | 7576 | 0.232731 | | 3 1 1 1 | 7 13 1 4 | 7 94 | 10051 | 0.397552 | | 1 1 3 1 | 19 12 1 4 | 100 93 | 10036 | 0.173937 | | 4 2 1 1 | 1 11 1 4 | 1 56 | 21121 | 0.271449 | | 2 2 3 1 | 1 10 1 4 | 46 55 | 21106 | 0.183127 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9397 Printed all single excitations greater than 0.151270 Printed all double excitations greater than 0.130833 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 48708 Converging for 3 roots. Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 3 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1299976680 3.5374164900 2 0.2926520369 7.9634670155 3 0.3200095675 8.7079032917 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -112.843380434130083 @@ 3 2 -112.680726065232989 @@ 3 3 -112.653368534631525 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.5374 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4547 % Double Excitation Contribution (+/-): 0.2506 % / 1.2946 % ||T1||/||T2|| : 7.9821 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 5 | 61 | | 0.958864 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 17 1 3 | 1 71 | (-) 7561 | -0.037717 | | 3 1 1 1 | 7 13 1 4 | 7 94 | (-) 10051 | 0.048303 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9608 Printed all single excitations greater than 0.198449 Printed all double excitations greater than 0.024862 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.9635 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.6474 % Double Excitation Contribution (+/-): 0.2441 % / 2.1085 % ||T1||/||T2|| : 6.4426 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 82 | | 0.836408 | | 1 3 | 3 1 | 84 | | -0.337371 | | 3 1 | 1 4 | 46 | | 0.368860 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 18 1 5 | 1 126 | (-) 13501 | 0.047470 | | 3 1 1 1 | 1 18 2 5 | 16 126 | (-) 13516 | 0.073914 | | 1 1 3 1 | 19 12 1 4 | 100 93 | (-) 10036 | -0.037540 | | 4 2 1 1 | 1 11 1 4 | 1 56 | (-) 21121 | -0.032135 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9796 Printed all single excitations greater than 0.197633 Printed all double excitations greater than 0.030676 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.7079 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.5790 % Double Excitation Contribution (+/-): 0.4335 % / 4.9874 % ||T1||/||T2|| : 4.1769 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 82 | | 0.444412 | | 3 1 | 1 4 | 46 | | -0.811776 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 17 2 3 | 16 71 | (-) 7576 | -0.063919 | | 3 1 1 1 | 13 12 5 4 | 73 93 | (-) 10009 | -0.059511 | | 1 1 3 1 | 19 12 1 4 | 100 93 | (-) 10036 | 0.093500 | | 4 2 1 1 | 1 11 1 4 | 1 56 | (+) 21121 | 0.047477 | | 4 2 1 1 | 1 11 1 4 | 1 56 | (-) 21121 | 0.101175 | | 2 2 3 1 | 1 10 1 4 | 46 55 | (-) 21106 | 0.086944 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9449 Printed all single excitations greater than 0.194504 Printed all double excitations greater than 0.046566 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 21624 Converging for 3 roots. Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 4 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1340928780 3.6488528218 2 0.1370182162 3.7284553260 3 0.5044398693 13.7265070956 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -112.839285224162040 @@ 4 2 -112.836359885871374 @@ 4 3 -112.468938232769275 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.6489 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.3605 % Double Excitation Contribution : 9.6395 % ||T1||/||T2|| : 3.0617 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 46 | | -0.662691 | | 3 2 | 1 1 | 31 | | 0.662691 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 5 1 4 | 1 86 | 16765 | -0.121609 | | 4 1 1 1 | 1 19 1 5 | 1 127 | 19225 | 0.121609 | | 4 1 1 1 | 4 19 3 5 | 16 127 | 19240 | 0.121609 | | 2 1 3 1 | 1 4 1 4 | 46 85 | 16750 | -0.121609 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9682 Printed all single excitations greater than 0.190116 Printed all double excitations greater than 0.062095 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 3.7285 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 87.3169 % Double Excitation Contribution : 12.6831 % ||T1||/||T2|| : 2.6238 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 46 | | 0.651426 | | 3 2 | 1 1 | 31 | | 0.651426 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 5 1 4 | 1 86 | 16765 | -0.137337 | | 4 1 1 1 | 1 19 1 5 | 1 127 | 19225 | -0.137337 | | 4 1 1 1 | 4 19 3 5 | 16 127 | 19240 | -0.150846 | | 2 1 3 1 | 1 4 1 4 | 46 85 | 16750 | -0.150846 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9654 Printed all single excitations greater than 0.186887 Printed all double excitations greater than 0.071227 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.7265 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.2011 % Double Excitation Contribution : 98.7989 % ||T1||/||T2|| : 0.1103 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 5 | 25 | | -0.104836 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 4 | 61 46 | 4921 | -0.213255 | | 3 2 1 1 | 1 1 4 5 | 46 61 | 6526 | -0.213255 | | 3 2 1 1 | 1 1 5 5 | 61 61 | 6541 | -0.894127 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9494 Printed all single excitations greater than 0.021919 Printed all double excitations greater than 0.198795 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 43188 Converging for 3 roots. Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 4 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1137892307 3.0963624744 2 0.1281230219 3.4864047753 3 0.4598712465 12.5137331769 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -112.859588871458271 @@ 4 2 -112.845255080205987 @@ 4 3 -112.513506855569176 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.0964 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7692 % Double Excitation Contribution (+/-): 0.2783 % / 1.9525 % ||T1||/||T2|| : 6.6202 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 46 | | 0.688637 | | 3 2 | 1 1 | 31 | | 0.688631 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 5 1 4 | 1 86 | (-) 16765 | 0.043164 | | 4 1 1 1 | 1 19 1 5 | 1 127 | (-) 19225 | 0.043161 | | 4 1 1 1 | 4 19 3 5 | 16 127 | (-) 19240 | 0.054968 | | 2 1 3 1 | 1 4 1 4 | 46 85 | (-) 16750 | 0.054968 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9789 Printed all single excitations greater than 0.197757 Printed all double excitations greater than 0.029872 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 3.4864 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9934 % Double Excitation Contribution (+/-): 0.2573 % / 2.7493 % ||T1||/||T2|| : 5.6798 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 46 | | -0.686734 | | 3 2 | 1 1 | 31 | | 0.686652 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 5 1 4 | 1 86 | (-) 16765 | 0.051514 | | 4 1 1 1 | 1 19 1 5 | 1 127 | (-) 19225 | -0.051517 | | 4 1 1 1 | 4 19 3 5 | 16 127 | (-) 19240 | -0.070732 | | 2 1 3 1 | 1 4 1 4 | 46 85 | (-) 16750 | 0.070724 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9790 Printed all single excitations greater than 0.196970 Printed all double excitations greater than 0.034679 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.5137 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.1732 % Double Excitation Contribution (+/-): 7.2204 % / 92.6065 % ||T1||/||T2|| : 0.0416 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 46 | | 0.028702 | | 3 2 | 1 1 | 31 | | -0.028707 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 4 | 61 46 | (-) 4921 | -0.221247 | | 3 2 1 1 | 1 1 4 5 | 46 61 | (+) 6526 | -0.248499 | | 3 2 1 1 | 1 1 4 5 | 46 61 | (-) 6526 | -0.221279 | | 3 2 1 1 | 1 1 5 5 | 61 61 | (-) 6541 | -0.853367 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9432 Printed all single excitations greater than 0.008323 Printed all double excitations greater than 0.199827 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 165 Number of t2 amplitudes : 27297 Total number of amplitudes in ccsd : 27462 Iter. 1: Coupled cluster RSTAR energy : -112.9733781021164702 Iter. 1: Coupled cluster CC3 energy : -113.0390693142490335 Iter. 2: Coupled cluster CC3 energy : -113.0300338617556548 Iter. 3: Coupled cluster CC3 energy : -113.0366250455290213 Iter. 4: Coupled cluster CC3 energy : -113.0400382457412007 Iter. 5: Coupled cluster CC3 energy : -113.0398225163311565 Iter. 6: Coupled cluster CC3 energy : -113.0400022745548938 Iter. 7: Coupled cluster CC3 energy : -113.0400449503364655 Iter. 8: Coupled cluster CC3 energy : -113.0400548332720660 Iter. 9: Coupled cluster CC3 energy : -113.0400535147733763 Iter. 10: Coupled cluster CC3 energy : -113.0400538932731678 Iter. 11: Coupled cluster CC3 energy : -113.0400541258663196 Iter. 12: Coupled cluster CC3 energy : -113.0400550978316971 Iter. 13: Coupled cluster CC3 energy : -113.0400552570959718 Iter. 14: Coupled cluster CC3 energy : -113.0400554298474844 Iter. 15: Coupled cluster CC3 energy : -113.0400554383725904 CC3 energy converged to within 0.10D-07 is -113.040055438373 Final 2-norm of the CC vector function: 1.53258225D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -112.5333646016 Total RSTAR energy: -112.9733781021 Total CC3 energy: -113.0400554384 +--------------------------------------------+ ! Calculating singlet intermediates for CCLR ! +--------------------------------------------+ E-intermediates calculated Fock-intermediate calculated Gamma-intermediate calculated BF-intermediate calculated C-intermediate calculated D-intermediate calculated +--------------------------------------------+ ! Calculating triplet intermediates for CCLR ! +--------------------------------------------+ Triplet D and CD intermediate calculated ******************************************************************* * * *---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------* * * *---------- CALCULATION OF EXCITATION ENERGIES >---------* * * ******************************************************************* +--------------------------+ ! CC3 Excitation Energies ! +--------------------------+ -------------------------- Symmetry class Nr.: 1 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 27462 Converging for 3 roots. Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector 3 4.53917068D-01 9.26223343D-03 *** CCRED WARNING **** COMPLEX VALUE. REDUCED EIGENVALUES real part: Column 1 1 0.15841792 2 0.25295081 3 0.45391707 ==== End of matrix output ==== REDUCED EIGENVALUES imaginary part: Column 1 3 0.00926223 ==== End of matrix output ==== **WARNING CCRED: COMPLEX EIGENVALUES. 2 2.86130901D-01 2.33550580D-02 *** CCRED WARNING **** COMPLEX VALUE. 3 2.86130901D-01-2.33550580D-02 *** CCRED WARNING **** COMPLEX VALUE. REDUCED EIGENVALUES real part: Column 1 1 0.15792103 2 0.28613090 3 0.28613090 ==== End of matrix output ==== REDUCED EIGENVALUES imaginary part: Column 1 2 0.02335506 3 -0.02335506 ==== End of matrix output ==== **WARNING CCRED: COMPLEX EIGENVALUES. 2 2.82519532D-01 2.81517275D-02 *** CCRED WARNING **** COMPLEX VALUE. 3 2.82519532D-01-2.81517275D-02 *** CCRED WARNING **** COMPLEX VALUE. REDUCED EIGENVALUES real part: Column 1 1 0.15793852 2 0.28251953 3 0.28251953 ==== End of matrix output ==== REDUCED EIGENVALUES imaginary part: Column 1 2 0.02815173 3 -0.02815173 ==== End of matrix output ==== **WARNING CCRED: COMPLEX EIGENVALUES. 2 2.81697739D-01 2.84544729D-02 *** CCRED WARNING **** COMPLEX VALUE. 3 2.81697739D-01-2.84544729D-02 *** CCRED WARNING **** COMPLEX VALUE. REDUCED EIGENVALUES real part: Column 1 1 0.15794173 2 0.28169774 3 0.28169774 ==== End of matrix output ==== REDUCED EIGENVALUES imaginary part: Column 1 2 0.02845447 3 -0.02845447 ==== End of matrix output ==== **WARNING CCRED: COMPLEX EIGENVALUES. 2 2.81627724D-01 2.82317646D-02 *** CCRED WARNING **** COMPLEX VALUE. 3 2.81627724D-01-2.82317646D-02 *** CCRED WARNING **** COMPLEX VALUE. REDUCED EIGENVALUES real part: Column 1 1 0.15793871 2 0.28162772 3 0.28162772 ==== End of matrix output ==== REDUCED EIGENVALUES imaginary part: Column 1 2 0.02823176 3 -0.02823176 ==== End of matrix output ==== **WARNING CCRED: COMPLEX EIGENVALUES. 2 2.81675191D-01 2.80503084D-02 *** CCRED WARNING **** COMPLEX VALUE. 3 2.81675191D-01-2.80503084D-02 *** CCRED WARNING **** COMPLEX VALUE. REDUCED EIGENVALUES real part: Column 1 1 0.15793459 2 0.28167519 3 0.28167519 ==== End of matrix output ==== REDUCED EIGENVALUES imaginary part: Column 1 2 0.02805031 3 -0.02805031 ==== End of matrix output ==== **WARNING CCRED: COMPLEX EIGENVALUES. 2 2.81705329D-01 2.79758748D-02 *** CCRED WARNING **** COMPLEX VALUE. 3 2.81705329D-01-2.79758748D-02 *** CCRED WARNING **** COMPLEX VALUE. REDUCED EIGENVALUES real part: Column 1 1 0.15793459 2 0.28170533 3 0.28170533 ==== End of matrix output ==== REDUCED EIGENVALUES imaginary part: Column 1 2 0.02797587 3 -0.02797587 ==== End of matrix output ==== **WARNING CCRED: COMPLEX EIGENVALUES. 2 2.81712052D-01 2.79903339D-02 *** CCRED WARNING **** COMPLEX VALUE. 3 2.81712052D-01-2.79903339D-02 *** CCRED WARNING **** COMPLEX VALUE. REDUCED EIGENVALUES real part: Column 1 1 0.15793459 2 0.28171205 3 0.28171205 ==== End of matrix output ==== REDUCED EIGENVALUES imaginary part: Column 1 2 0.02799033 3 -0.02799033 ==== End of matrix output ==== **WARNING CCRED: COMPLEX EIGENVALUES. 2 2.81715150D-01 2.79943140D-02 *** CCRED WARNING **** COMPLEX VALUE. 3 2.81715150D-01-2.79943140D-02 *** CCRED WARNING **** COMPLEX VALUE. REDUCED EIGENVALUES real part: Column 1 1 0.15793459 2 0.28171515 3 0.28171515 ==== End of matrix output ==== REDUCED EIGENVALUES imaginary part: Column 1 2 0.02799431 3 -0.02799431 ==== End of matrix output ==== **WARNING CCRED: COMPLEX EIGENVALUES. 2 2.81705392D-01 2.80089452D-02 *** CCRED WARNING **** COMPLEX VALUE. 3 2.81705392D-01-2.80089452D-02 *** CCRED WARNING **** COMPLEX VALUE. REDUCED EIGENVALUES real part: Column 1 1 0.15793459 2 0.28170539 3 0.28170539 ==== End of matrix output ==== REDUCED EIGENVALUES imaginary part: Column 1 2 0.02800895 3 -0.02800895 ==== End of matrix output ==== **WARNING CCRED: COMPLEX EIGENVALUES. 2 2.81715371D-01 2.80228075D-02 *** CCRED WARNING **** COMPLEX VALUE. 3 2.81715371D-01-2.80228075D-02 *** CCRED WARNING **** COMPLEX VALUE. REDUCED EIGENVALUES real part: Column 1 1 0.15793459 2 0.28171537 3 0.28171537 ==== End of matrix output ==== REDUCED EIGENVALUES imaginary part: Column 1 2 0.02802281 3 -0.02802281 ==== End of matrix output ==== **WARNING CCRED: COMPLEX EIGENVALUES. 2 2.81716267D-01 2.80230867D-02 *** CCRED WARNING **** COMPLEX VALUE. 3 2.81716267D-01-2.80230867D-02 *** CCRED WARNING **** COMPLEX VALUE. REDUCED EIGENVALUES real part: Column 1 1 0.15793459 2 0.28171627 3 0.28171627 ==== End of matrix output ==== REDUCED EIGENVALUES imaginary part: Column 1 2 0.02802309 3 -0.02802309 ==== End of matrix output ==== **WARNING CCRED: COMPLEX EIGENVALUES. 2 2.81696582D-01 2.80212253D-02 *** CCRED WARNING **** COMPLEX VALUE. 3 2.81696582D-01-2.80212253D-02 *** CCRED WARNING **** COMPLEX VALUE. REDUCED EIGENVALUES real part: Column 1 1 0.15793459 2 0.28169658 3 0.28169658 ==== End of matrix output ==== REDUCED EIGENVALUES imaginary part: Column 1 2 0.02802123 3 -0.02802123 ==== End of matrix output ==== **WARNING CCRED: COMPLEX EIGENVALUES. 2 2.81696099D-01 2.80164425D-02 *** CCRED WARNING **** COMPLEX VALUE. 3 2.81696099D-01-2.80164425D-02 *** CCRED WARNING **** COMPLEX VALUE. REDUCED EIGENVALUES real part: Column 1 1 0.15793459 2 0.28169610 3 0.28169610 ==== End of matrix output ==== REDUCED EIGENVALUES imaginary part: Column 1 2 0.02801644 3 -0.02801644 ==== End of matrix output ==== **WARNING CCRED: COMPLEX EIGENVALUES. 2 2.81690939D-01 2.80122334D-02 *** CCRED WARNING **** COMPLEX VALUE. 3 2.81690939D-01-2.80122334D-02 *** CCRED WARNING **** COMPLEX VALUE. REDUCED EIGENVALUES real part: Column 1 1 0.15793459 2 0.28169094 3 0.28169094 ==== End of matrix output ==== REDUCED EIGENVALUES imaginary part: Column 1 2 0.02801223 3 -0.02801223 ==== End of matrix output ==== **WARNING CCRED: COMPLEX EIGENVALUES. 2 2.81694682D-01 2.80082418D-02 *** CCRED WARNING **** COMPLEX VALUE. 3 2.81694682D-01-2.80082418D-02 *** CCRED WARNING **** COMPLEX VALUE. REDUCED EIGENVALUES real part: Column 1 1 0.15793459 2 0.28169468 3 0.28169468 ==== End of matrix output ==== REDUCED EIGENVALUES imaginary part: Column 1 2 0.02800824 3 -0.02800824 ==== End of matrix output ==== **WARNING CCRED: COMPLEX EIGENVALUES. 2 2.81694066D-01 2.80023656D-02 *** CCRED WARNING **** COMPLEX VALUE. 3 2.81694066D-01-2.80023656D-02 *** CCRED WARNING **** COMPLEX VALUE. REDUCED EIGENVALUES real part: Column 1 1 0.15793459 2 0.28169407 3 0.28169407 ==== End of matrix output ==== REDUCED EIGENVALUES imaginary part: Column 1 2 0.02800237 3 -0.02800237 ==== End of matrix output ==== **WARNING CCRED: COMPLEX EIGENVALUES. 2 2.81695559D-01 2.79963706D-02 *** CCRED WARNING **** COMPLEX VALUE. 3 2.81695559D-01-2.79963706D-02 *** CCRED WARNING **** COMPLEX VALUE. REDUCED EIGENVALUES real part: Column 1 1 0.15793459 2 0.28169556 3 0.28169556 ==== End of matrix output ==== REDUCED EIGENVALUES imaginary part: Column 1 2 0.02799637 3 -0.02799637 ==== End of matrix output ==== **WARNING CCRED: COMPLEX EIGENVALUES. 2 2.81699371D-01 2.79910430D-02 *** CCRED WARNING **** COMPLEX VALUE. 3 2.81699371D-01-2.79910430D-02 *** CCRED WARNING **** COMPLEX VALUE. REDUCED EIGENVALUES real part: Column 1 1 0.15793459 2 0.28169937 3 0.28169937 ==== End of matrix output ==== REDUCED EIGENVALUES imaginary part: Column 1 2 0.02799104 3 -0.02799104 ==== End of matrix output ==== **WARNING CCRED: COMPLEX EIGENVALUES. 2 2.81702793D-01 2.79845599D-02 *** CCRED WARNING **** COMPLEX VALUE. 3 2.81702793D-01-2.79845599D-02 *** CCRED WARNING **** COMPLEX VALUE. REDUCED EIGENVALUES real part: Column 1 1 0.15793459 2 0.28170279 3 0.28170279 ==== End of matrix output ==== REDUCED EIGENVALUES imaginary part: Column 1 2 0.02798456 3 -0.02798456 ==== End of matrix output ==== **WARNING CCRED: COMPLEX EIGENVALUES. 2 2.81704487D-01 2.79841124D-02 *** CCRED WARNING **** COMPLEX VALUE. 3 2.81704487D-01-2.79841124D-02 *** CCRED WARNING **** COMPLEX VALUE. REDUCED EIGENVALUES real part: Column 1 1 0.15793459 2 0.28170449 3 0.28170449 ==== End of matrix output ==== REDUCED EIGENVALUES imaginary part: Column 1 2 0.02798411 3 -0.02798411 ==== End of matrix output ==== **WARNING CCRED: COMPLEX EIGENVALUES. 2 2.81700872D-01 2.79832101D-02 *** CCRED WARNING **** COMPLEX VALUE. 3 2.81700872D-01-2.79832101D-02 *** CCRED WARNING **** COMPLEX VALUE. REDUCED EIGENVALUES real part: Column 1 1 0.15793459 2 0.28170087 3 0.28170087 ==== End of matrix output ==== REDUCED EIGENVALUES imaginary part: Column 1 2 0.02798321 3 -0.02798321 ==== End of matrix output ==== **WARNING CCRED: COMPLEX EIGENVALUES. 2 2.81695190D-01 2.79830393D-02 *** CCRED WARNING **** COMPLEX VALUE. 3 2.81695190D-01-2.79830393D-02 *** CCRED WARNING **** COMPLEX VALUE. REDUCED EIGENVALUES real part: Column 1 1 0.15793459 2 0.28169519 3 0.28169519 ==== End of matrix output ==== REDUCED EIGENVALUES imaginary part: Column 1 2 0.02798304 3 -0.02798304 ==== End of matrix output ==== **WARNING CCRED: COMPLEX EIGENVALUES. 2 2.81690835D-01 2.79905545D-02 *** CCRED WARNING **** COMPLEX VALUE. 3 2.81690835D-01-2.79905545D-02 *** CCRED WARNING **** COMPLEX VALUE. REDUCED EIGENVALUES real part: Column 1 1 0.15793459 2 0.28169084 3 0.28169084 ==== End of matrix output ==== REDUCED EIGENVALUES imaginary part: Column 1 2 0.02799055 3 -0.02799055 ==== End of matrix output ==== **WARNING CCRED: COMPLEX EIGENVALUES. 2 2.81688620D-01 2.79991473D-02 *** CCRED WARNING **** COMPLEX VALUE. 3 2.81688620D-01-2.79991473D-02 *** CCRED WARNING **** COMPLEX VALUE. REDUCED EIGENVALUES real part: Column 1 1 0.15793459 2 0.28168862 3 0.28168862 ==== End of matrix output ==== REDUCED EIGENVALUES imaginary part: Column 1 2 0.02799915 3 -0.02799915 ==== End of matrix output ==== **WARNING CCRED: COMPLEX EIGENVALUES. 2 2.81688960D-01 2.79961681D-02 *** CCRED WARNING **** COMPLEX VALUE. 3 2.81688960D-01-2.79961681D-02 *** CCRED WARNING **** COMPLEX VALUE. REDUCED EIGENVALUES real part: Column 1 1 0.15793459 2 0.28168896 3 0.28168896 ==== End of matrix output ==== REDUCED EIGENVALUES imaginary part: Column 1 2 0.02799617 3 -0.02799617 ==== End of matrix output ==== **WARNING CCRED: COMPLEX EIGENVALUES. 2 2.81692545D-01 2.79953552D-02 *** CCRED WARNING **** COMPLEX VALUE. 3 2.81692545D-01-2.79953552D-02 *** CCRED WARNING **** COMPLEX VALUE. REDUCED EIGENVALUES real part: Column 1 1 0.15793459 2 0.28169255 3 0.28169255 ==== End of matrix output ==== REDUCED EIGENVALUES imaginary part: Column 1 2 0.02799536 3 -0.02799536 ==== End of matrix output ==== **WARNING CCRED: COMPLEX EIGENVALUES. 2 2.81695082D-01 2.79951192D-02 *** CCRED WARNING **** COMPLEX VALUE. 3 2.81695082D-01-2.79951192D-02 *** CCRED WARNING **** COMPLEX VALUE. REDUCED EIGENVALUES real part: Column 1 1 0.15793459 2 0.28169508 3 0.28169508 ==== End of matrix output ==== REDUCED EIGENVALUES imaginary part: Column 1 2 0.02799512 3 -0.02799512 ==== End of matrix output ==== **WARNING CCRED: COMPLEX EIGENVALUES. 2 2.81694822D-01 2.79957286D-02 *** CCRED WARNING **** COMPLEX VALUE. 3 2.81694822D-01-2.79957286D-02 *** CCRED WARNING **** COMPLEX VALUE. REDUCED EIGENVALUES real part: Column 1 1 0.15793459 2 0.28169482 3 0.28169482 ==== End of matrix output ==== REDUCED EIGENVALUES imaginary part: Column 1 2 0.02799573 3 -0.02799573 ==== End of matrix output ==== **WARNING CCRED: COMPLEX EIGENVALUES. 2 2.81691411D-01 2.79973900D-02 *** CCRED WARNING **** COMPLEX VALUE. 3 2.81691411D-01-2.79973900D-02 *** CCRED WARNING **** COMPLEX VALUE. REDUCED EIGENVALUES real part: Column 1 1 0.15793459 2 0.28169141 3 0.28169141 ==== End of matrix output ==== REDUCED EIGENVALUES imaginary part: Column 1 2 0.02799739 3 -0.02799739 ==== End of matrix output ==== **WARNING CCRED: COMPLEX EIGENVALUES. 2 2.81682714D-01 2.79957375D-02 *** CCRED WARNING **** COMPLEX VALUE. 3 2.81682714D-01-2.79957375D-02 *** CCRED WARNING **** COMPLEX VALUE. REDUCED EIGENVALUES real part: Column 1 1 0.15793459 2 0.28168271 3 0.28168271 ==== End of matrix output ==== REDUCED EIGENVALUES imaginary part: Column 1 2 0.02799574 3 -0.02799574 ==== End of matrix output ==== **WARNING CCRED: COMPLEX EIGENVALUES. 2 2.81681303D-01 2.79951562D-02 *** CCRED WARNING **** COMPLEX VALUE. 3 2.81681303D-01-2.79951562D-02 *** CCRED WARNING **** COMPLEX VALUE. REDUCED EIGENVALUES real part: Column 1 1 0.15793459 2 0.28168130 3 0.28168130 ==== End of matrix output ==== REDUCED EIGENVALUES imaginary part: Column 1 2 0.02799516 3 -0.02799516 ==== End of matrix output ==== **WARNING CCRED: COMPLEX EIGENVALUES. 2 2.81680310D-01 2.79954776D-02 *** CCRED WARNING **** COMPLEX VALUE. 3 2.81680310D-01-2.79954776D-02 *** CCRED WARNING **** COMPLEX VALUE. REDUCED EIGENVALUES real part: Column 1 1 0.15793459 2 0.28168031 3 0.28168031 ==== End of matrix output ==== REDUCED EIGENVALUES imaginary part: Column 1 2 0.02799548 3 -0.02799548 ==== End of matrix output ==== **WARNING CCRED: COMPLEX EIGENVALUES. 2 2.81680592D-01 2.79948070D-02 *** CCRED WARNING **** COMPLEX VALUE. 3 2.81680592D-01-2.79948070D-02 *** CCRED WARNING **** COMPLEX VALUE. REDUCED EIGENVALUES real part: Column 1 1 0.15793459 2 0.28168059 3 0.28168059 ==== End of matrix output ==== REDUCED EIGENVALUES imaginary part: Column 1 2 0.02799481 3 -0.02799481 ==== End of matrix output ==== **WARNING CCRED: COMPLEX EIGENVALUES. 2 2.81680143D-01 2.79934676D-02 *** CCRED WARNING **** COMPLEX VALUE. 3 2.81680143D-01-2.79934676D-02 *** CCRED WARNING **** COMPLEX VALUE. REDUCED EIGENVALUES real part: Column 1 1 0.15793459 2 0.28168014 3 0.28168014 ==== End of matrix output ==== REDUCED EIGENVALUES imaginary part: Column 1 2 0.02799347 3 -0.02799347 ==== End of matrix output ==== **WARNING CCRED: COMPLEX EIGENVALUES. 2 2.81679715D-01 2.79937953D-02 *** CCRED WARNING **** COMPLEX VALUE. 3 2.81679715D-01-2.79937953D-02 *** CCRED WARNING **** COMPLEX VALUE. REDUCED EIGENVALUES real part: Column 1 1 0.15793459 2 0.28167972 3 0.28167972 ==== End of matrix output ==== REDUCED EIGENVALUES imaginary part: Column 1 2 0.02799380 3 -0.02799380 ==== End of matrix output ==== **WARNING CCRED: COMPLEX EIGENVALUES. *** CCEQ_SOL-MAXIMUM NUMBER OF MICROITERATIONS 40 REACHED. --- SEVERE ERROR, PROGRAM WILL BE ABORTED --- Date and time (Linux) : Wed Oct 9 14:54:01 2019 Host name : nazare079.cluster Reason: *** CCEQ_SOL-MAX. MICROITERATIONS REACHED Total CPU time used in DALTON: 1 hour 41 minutes 38 seconds Total wall time used in DALTON: 10 minutes 14 seconds QTRACE dump of internal trace stack ======================== level module ======================== 6 CCEQ_SOL 5 CC_EXCI 4 CC_DRV 3 CC 2 DALTON 1 DALTON main ========================