************************************************************************ *************** 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 14:54:04 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 3.200 ******************************************************************* *********** 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 1.37167768 Isotope 1 6 : 0.00000000 0.00000000 -1.82832232 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 -1.8283223221 O : 4 x 0.0000000000 5 y 0.0000000000 6 z 1.3716776779 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 : 1.693367 0.000000 Max interatomic separation is 1.6934 Angstrom ( 3.2000 Bohr) between atoms 2 and 1, "O " and "C ". Min YX interatomic separation is 1.6934 Angstrom ( 3.2000 Bohr) Bond distances (Angstrom): -------------------------- atom 1 atom 2 distance ------ ------ -------- bond distance: O C 1.693367 Principal moments of inertia (u*A**2) and principal axes -------------------------------------------------------- IA 0.000000 0.000000 0.000000 1.000000 IB 19.660124 0.000000 1.000000 0.000000 IC 19.660124 1.000000 0.000000 0.000000 Rotational constants -------------------- @ The molecule is linear. B = 25705.79 MHz ( 0.857453 cm-1) @ Nuclear repulsion energy : 15.000000000000 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 0.00348749 0.00886432 0.02956818 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 0.63 seconds Total CPU time used in HERMIT: 0.66 seconds Total wall time used in HERMIT: 0.16 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 -20.681556 -11.339278 -1.364752 -0.801429 -0.534389 -0.283495 Huckel EWMO eigenvalues for symmetry : 2 -0.645071 -0.378029 Huckel EWMO eigenvalues for symmetry : 3 -0.645071 -0.378029 ********************************************************************** *SIRIUS* a direct, restricted step, second order MCSCF program * ********************************************************************** Date and time (Linux) : Wed Oct 9 14:54:05 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 0.22 seconds WALL time used in FORMSUP is 0.04 seconds @ 1 -112.189301763 2.23D+00 -1.12D+02 5 1 1 0 Virial theorem: -V/T = 1.992507 @ MULPOP C 1.07; O -1.07; 1 Level shift: doubly occupied orbital energies shifted by -2.00D-01 ----------------------------------------------------------------------------- @ 2 -112.026268120 2.98D+00 1.63D-01 5 1 1 0 Virial theorem: -V/T = 2.026019 @ MULPOP C -0.60; O 0.60; 2 Level shift: doubly occupied orbital energies shifted by -2.00D-01 ----------------------------------------------------------------------------- @ 3 -112.449593333 4.56D-01 -4.23D-01 5 1 1 0 Virial theorem: -V/T = 2.012132 @ MULPOP C 0.22; O -0.22; 3 Level shift: doubly occupied orbital energies shifted by -5.00D-02 ----------------------------------------------------------------------------- @ 4 -112.465667081 1.05D-01 -1.61D-02 5 1 1 0 Virial theorem: -V/T = 2.008760 @ MULPOP C 0.42; O -0.42; 4 Level shift: doubly occupied orbital energies shifted by -1.25D-02 ----------------------------------------------------------------------------- @ 5 -112.468482516 8.09D-02 -2.82D-03 5 1 1 0 Virial theorem: -V/T = 2.008675 @ MULPOP C 0.43; O -0.43; 5 Level shift: doubly occupied orbital energies shifted by -1.25D-02 ----------------------------------------------------------------------------- @ 6 -112.472244577 3.43D-02 -3.76D-03 5 1 1 0 Virial theorem: -V/T = 2.008553 @ MULPOP C 0.42; O -0.42; ----------------------------------------------------------------------------- @ 7 -112.473056033 8.39D-03 -8.11D-04 5 1 1 0 Virial theorem: -V/T = 2.008120 @ MULPOP C 0.42; O -0.42; ----------------------------------------------------------------------------- @ 8 -112.473091151 2.85D-03 -3.51D-05 5 1 1 0 Virial theorem: -V/T = 2.008068 @ MULPOP C 0.42; O -0.42; ----------------------------------------------------------------------------- @ 9 -112.473091880 6.00D-04 -7.29D-07 5 1 1 0 Virial theorem: -V/T = 2.008055 @ MULPOP C 0.42; O -0.42; ----------------------------------------------------------------------------- @ 10 -112.473091929 3.97D-04 -4.91D-08 5 1 1 0 Virial theorem: -V/T = 2.008051 @ MULPOP C 0.42; O -0.42; ----------------------------------------------------------------------------- @ 11 -112.473091946 4.71D-05 -1.71D-08 5 1 1 0 Virial theorem: -V/T = 2.008051 @ MULPOP C 0.42; O -0.42; ----------------------------------------------------------------------------- @ 12 -112.473091947 3.30D-06 -2.04D-10 5 1 1 0 Virial theorem: -V/T = 2.008051 @ MULPOP C 0.42; O -0.42; ----------------------------------------------------------------------------- @ 13 -112.473091947 6.78D-07 -1.08D-12 5 1 1 0 @ *** DIIS converged in 13 iterations ! @ Converged SCF energy, gradient: -112.473091946649 6.78D-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 -20.62950383 -11.53027006 -1.24323333 -0.80800386 -0.50400289 0.17216241 0.26777803 0.40182252 0.68903375 0.79278690 0.98322186 1.14435183 1.26270232 1.77217180 1.92601099 2.51129924 2.68434166 2.88985821 3.07511163 3.14879952 3.46281827 3.99575978 4.91858425 5.50135879 5.60250700 2 B1 -0.47967525 -0.01249719 0.40521615 0.78436218 0.91233474 1.74161937 1.99618573 2.84399760 3.00095307 3.31899343 3.51057037 3.79069728 5.59637830 5.76043924 6.96071897 7.21016654 3 B2 -0.47967525 -0.01249719 0.40521615 0.78436218 0.91233474 1.74161937 1.99618573 2.84399760 3.00095307 3.31899343 3.51057037 3.79069728 5.59637830 5.76043924 6.96071897 7.21016654 4 A2 0.79278690 1.77217180 2.88985821 3.14879952 5.60250700 6.73507243 E(LUMO) : -0.01249719 au (symmetry 3) - E(HOMO) : -0.47967525 au (symmetry 3) ------------------------------------------ gap : 0.46717806 au --- Writing SIRIFC interface file CPU and wall time for SCF : 0.418 0.087 .-----------------------------------. | --- Final results from SIRIUS --- | `-----------------------------------' @ Spin multiplicity: 1 @ Spatial symmetry: 1 ( irrep A1 in C2v ) @ Total charge of molecule: 0 @ Final HF energy: -112.473091946649 @ Nuclear repulsion: 15.000000000000 @ Electronic energy: -127.473091946649 @ Final gradient norm: 0.000000677980 Date and time (Linux) : Wed Oct 9 14:54:05 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 0.0003 0.9972 -0.0030 -0.0011 0.0013 0.0029 -0.0113 2 C :s 0.0012 -0.0130 0.2395 -0.9663 0.2009 -0.3469 -0.3935 3 C :s -0.0004 0.0034 -0.0022 -0.0289 -0.0015 -0.0962 -0.8979 4 C :s 0.0007 -0.0006 -0.0366 0.1315 0.1085 -0.0930 4.2733 5 C :pz -0.0004 0.0056 0.1308 0.0714 -0.7300 -0.6329 0.1880 6 C :pz 0.0009 -0.0053 -0.0114 -0.0121 -0.0008 0.1691 0.2168 7 C :pz 0.0008 -0.0019 -0.0262 0.0075 0.0772 -0.7759 0.0195 8 C :dxx -0.0001 0.0009 -0.0023 -0.0024 0.0030 -0.0191 -0.1062 9 C :dyy -0.0001 0.0009 -0.0023 -0.0024 0.0030 -0.0191 -0.1062 10 C :dzz -0.0001 0.0012 0.0054 -0.0046 -0.0099 0.0052 -0.1079 11 C :dxx -0.0002 0.0020 -0.0053 -0.0092 -0.0022 -0.0663 -0.6733 12 C :dyy -0.0002 0.0020 -0.0053 -0.0092 -0.0022 -0.0663 -0.6733 13 C :dzz 0.0002 0.0016 0.0084 -0.0154 -0.0244 -0.0759 -0.6956 14 C :fxxz -0.0001 0.0002 -0.0002 0.0011 -0.0000 -0.0152 -0.0119 15 C :fyyz -0.0001 0.0002 -0.0002 0.0011 -0.0000 -0.0152 -0.0119 16 C :fzzz 0.0000 0.0000 0.0024 -0.0007 -0.0006 -0.0123 -0.0163 17 O :s 0.9958 -0.0001 -0.0076 0.0009 0.0036 -0.0187 0.0143 18 O :s -0.0156 -0.0001 0.8986 0.3131 0.1651 0.1927 -0.0766 19 O :s 0.0051 -0.0001 0.0033 0.0016 -0.0074 -0.0472 0.0213 20 O :s -0.0008 0.0016 -0.0069 0.0542 0.1146 0.8492 -0.5167 21 O :pz -0.0033 0.0004 -0.0343 0.2397 0.5797 -0.6493 0.0870 22 O :pz 0.0023 -0.0018 -0.0165 -0.0018 -0.0082 0.1240 -0.1370 23 O :pz 0.0016 -0.0008 0.0042 -0.0138 0.0214 -0.4978 0.1783 27 O :dxx 0.0025 -0.0002 -0.0002 0.0008 -0.0039 -0.0482 0.0247 28 O :dyy 0.0025 -0.0002 -0.0002 0.0008 -0.0039 -0.0482 0.0247 29 O :dzz 0.0021 0.0004 0.0050 -0.0083 -0.0211 -0.0357 0.0233 Orbital 8 9 10 11 12 13 14 1 C :s -0.0619 0.0528 0.0000 -0.1183 0.3327 0.5291 -0.0000 2 C :s -0.3730 0.2032 0.0000 -0.6069 1.8499 2.6850 -0.0000 3 C :s -0.1683 0.1199 -0.0000 0.1832 -1.0208 -0.9050 0.0000 4 C :s 1.5245 -0.5946 -0.0000 1.5498 3.6208 0.3888 0.0000 5 C :pz -0.4544 -0.1557 -0.0000 -0.2926 0.2623 -0.9235 -0.0000 6 C :pz -1.0770 0.5387 -0.0000 1.0821 -0.2058 1.0772 0.0000 7 C :pz 1.9667 -0.1485 -0.0000 1.1332 1.3028 -0.7556 0.0000 8 C :dxx -0.0108 0.0099 0.0134 0.0268 -0.1320 -0.1294 0.0122 9 C :dyy -0.0108 0.0099 -0.0134 0.0268 -0.1320 -0.1294 -0.0122 10 C :dzz -0.0317 0.0010 -0.0000 0.0330 -0.1421 -0.1127 0.0000 11 C :dxx -0.1751 0.0057 -0.5034 0.1621 -1.1971 -0.5847 0.0686 12 C :dyy -0.1751 0.0057 0.5034 0.1621 -1.1971 -0.5847 -0.0686 13 C :dzz 0.0011 0.3893 -0.0000 0.2467 -0.2136 -1.4575 0.0000 14 C :fxxz 0.0642 -0.0391 -0.0018 -0.0644 0.0204 -0.0841 -0.0506 15 C :fyyz 0.0642 -0.0391 0.0018 -0.0644 0.0204 -0.0841 0.0506 16 C :fzzz 0.0799 -0.0165 0.0000 -0.0473 0.0221 -0.0856 -0.0000 17 O :s 0.0468 0.0525 0.0000 0.1257 0.1134 -0.0615 -0.0000 18 O :s 0.1453 -0.1412 0.0000 0.7071 0.4894 -0.1589 -0.0000 19 O :s 0.1086 -0.5552 -0.0000 0.7897 0.4889 -0.1696 -0.0000 20 O :s -1.5986 2.1151 0.0000 -5.2943 -4.1453 2.1546 -0.0000 21 O :pz -0.3265 -0.2142 0.0000 -0.0860 0.1385 -0.1217 0.0000 22 O :pz -0.0694 -0.7034 0.0000 -1.1806 0.0712 -0.5907 -0.0000 23 O :pz 0.4758 1.1224 -0.0000 2.2359 0.8455 -0.5313 0.0000 24 O :dxx 0.0063 -0.0655 0.0003 0.0615 0.0340 -0.0055 0.0081 25 O :dyy 0.0063 -0.0655 -0.0003 0.0615 0.0340 -0.0055 -0.0081 26 O :dzz 0.0097 -0.0514 -0.0000 0.0775 0.0492 -0.0255 -0.0000 27 O :dxx 0.1181 -0.3875 -0.0290 0.6235 0.3894 -0.1641 -0.4985 28 O :dyy 0.1181 -0.3875 0.0290 0.6235 0.3894 -0.1641 0.4985 29 O :dzz 0.0496 -0.4530 -0.0000 0.6413 0.4012 -0.0783 -0.0000 30 O :fxxz -0.0005 0.0471 0.0016 0.0745 -0.0109 0.0447 0.0035 31 O :fyyz -0.0005 0.0471 -0.0016 0.0745 -0.0109 0.0447 -0.0035 32 O :fzzz 0.0045 0.0511 -0.0000 0.0760 -0.0056 0.0354 0.0000 Orbital 15 1 C :s 0.0549 2 C :s 0.4363 3 C :s -0.0564 4 C :s 0.1873 5 C :pz 3.5345 6 C :pz -4.9010 7 C :pz -0.4567 8 C :dxx 0.0190 9 C :dyy 0.0190 10 C :dzz -0.0746 11 C :dxx -0.1012 12 C :dyy -0.1012 13 C :dzz -0.0750 14 C :fxxz 0.2782 15 C :fyyz 0.2782 16 C :fzzz 0.3579 17 O :s 0.1306 18 O :s 0.6505 20 O :s -0.7439 21 O :pz -0.2104 22 O :pz -0.1090 23 O :pz 0.2420 24 O :dxx -0.0107 25 O :dyy -0.0107 27 O :dxx 0.1619 28 O :dyy 0.1619 29 O :dzz -0.3310 Molecular orbitals for symmetry species 2 (B1 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 C :px -0.2777 -0.8447 0.2497 -0.0829 0.1091 -3.9727 2.3215 2 C :px 0.0119 0.1162 1.6243 0.1495 0.0234 5.9668 -3.6657 3 C :px -0.0232 -0.2548 -1.4878 0.2477 -0.4492 0.3524 -0.4017 4 C :dxz -0.0080 0.0015 0.0038 0.0007 0.0143 0.0082 0.0244 5 C :dxz -0.0360 0.0169 0.0362 -0.4106 -0.9822 -0.2566 -0.4264 6 C :fxxx -0.0004 -0.0099 -0.1087 -0.0156 0.0026 -0.4184 0.2114 7 C :fxyy -0.0004 -0.0099 -0.1087 -0.0156 0.0026 -0.4184 0.2114 8 C :fxzz -0.0059 -0.0056 -0.1106 0.0001 -0.0078 -0.3667 0.3973 9 O :px -0.8666 0.4072 0.0484 0.2949 0.0307 -0.1910 -0.0691 10 O :px 0.0262 -0.0648 -0.0004 1.2596 -0.8147 0.0830 -0.0167 11 O :px -0.0606 0.1200 0.1150 -1.2205 1.0874 0.3071 0.2704 12 O :dxz 0.0031 0.0022 0.0016 0.0014 0.0127 0.0039 0.0054 13 O :dxz 0.0185 0.0078 -0.0212 0.0081 0.0936 -0.4288 -0.8948 14 O :fxxx -0.0015 0.0049 -0.0004 -0.0899 0.0551 -0.0095 0.0000 15 O :fxyy -0.0015 0.0049 -0.0004 -0.0899 0.0551 -0.0095 0.0000 16 O :fxzz -0.0046 0.0044 -0.0003 -0.0872 0.0576 -0.0087 0.0047 Orbital 8 9 10 11 1 C :px 0.0000 0.1432 -0.0360 0.1273 2 C :px -0.0000 -0.1733 -0.0215 1.0896 3 C :px 0.0000 -0.1533 0.2272 -0.0941 4 C :dxz 0.0000 -0.5845 -1.0496 0.1084 5 C :dxz -0.0000 0.1433 0.7753 -0.1698 6 C :fxxx 0.2041 0.1187 -0.0570 -0.1250 7 C :fxyy -0.6123 0.1187 -0.0570 -0.1250 8 C :fxzz 0.0000 -0.4500 0.2717 -0.5362 9 O :px -0.0000 1.5480 -1.2707 -3.4102 10 O :px 0.0000 -2.4998 1.9923 5.4755 11 O :px -0.0000 -0.0311 -0.2046 0.3874 12 O :dxz 0.0000 -0.0211 0.0077 -0.0079 13 O :dxz -0.0000 -0.3753 0.3312 -0.2053 14 O :fxxx 0.0015 0.1965 -0.1391 -0.3719 15 O :fxyy -0.0044 0.1965 -0.1391 -0.3719 16 O :fxzz -0.0000 0.1251 -0.1221 -0.4365 Molecular orbitals for symmetry species 3 (B2 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 C :py -0.2777 -0.8447 0.2497 -0.0829 0.1091 -3.9727 2.3215 2 C :py 0.0119 0.1162 1.6243 0.1495 0.0234 5.9668 -3.6657 3 C :py -0.0232 -0.2548 -1.4878 0.2477 -0.4492 0.3524 -0.4017 4 C :dyz -0.0080 0.0015 0.0038 0.0007 0.0143 0.0082 0.0244 5 C :dyz -0.0360 0.0169 0.0362 -0.4106 -0.9822 -0.2566 -0.4264 6 C :fxxy -0.0004 -0.0099 -0.1087 -0.0156 0.0026 -0.4184 0.2114 7 C :fyyy -0.0004 -0.0099 -0.1087 -0.0156 0.0026 -0.4184 0.2114 8 C :fyzz -0.0059 -0.0056 -0.1106 0.0001 -0.0078 -0.3667 0.3973 9 O :py -0.8666 0.4072 0.0484 0.2949 0.0307 -0.1910 -0.0691 10 O :py 0.0262 -0.0648 -0.0004 1.2596 -0.8147 0.0830 -0.0167 11 O :py -0.0606 0.1200 0.1150 -1.2205 1.0874 0.3071 0.2704 12 O :dyz 0.0031 0.0022 0.0016 0.0014 0.0127 0.0039 0.0054 13 O :dyz 0.0185 0.0078 -0.0212 0.0081 0.0936 -0.4288 -0.8948 14 O :fxxy -0.0015 0.0049 -0.0004 -0.0899 0.0551 -0.0095 0.0000 15 O :fyyy -0.0015 0.0049 -0.0004 -0.0899 0.0551 -0.0095 0.0000 16 O :fyzz -0.0046 0.0044 -0.0003 -0.0872 0.0576 -0.0087 0.0047 Orbital 8 9 10 11 1 C :py -0.0000 0.1432 -0.0360 0.1273 2 C :py 0.0000 -0.1733 -0.0215 1.0896 3 C :py 0.0000 -0.1533 0.2272 -0.0941 4 C :dyz 0.0000 -0.5845 -1.0496 0.1084 5 C :dyz -0.0000 0.1433 0.7753 -0.1698 6 C :fxxy -0.6123 0.1187 -0.0570 -0.1250 7 C :fyyy 0.2041 0.1187 -0.0570 -0.1250 8 C :fyzz 0.0000 -0.4500 0.2717 -0.5362 9 O :py 0.0000 1.5480 -1.2707 -3.4102 10 O :py 0.0000 -2.4998 1.9923 5.4755 11 O :py -0.0000 -0.0311 -0.2046 0.3874 12 O :dyz 0.0000 -0.0211 0.0077 -0.0079 13 O :dyz -0.0000 -0.3753 0.3312 -0.2053 14 O :fxxy -0.0044 0.1965 -0.1391 -0.3719 15 O :fyyy 0.0015 0.1965 -0.1391 -0.3719 16 O :fyzz -0.0000 0.1251 -0.1221 -0.4365 Molecular orbitals for symmetry species 4 (A2 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 1 C :dxy 0.0268 -0.0245 0.0913 1.1772 -0.0321 0.0256 2 C :dxy -1.0068 -0.1372 -0.0317 -0.6108 0.0587 -0.0537 3 C :fxyz -0.0035 0.1012 0.9906 -0.0753 0.0931 -0.0517 4 O :dxy 0.0006 -0.0161 -0.0145 0.0066 -0.0355 -1.1649 5 O :dxy -0.0580 0.9971 -0.1605 0.0732 0.0086 0.5919 6 O :fxyz 0.0032 -0.0070 -0.0471 0.0130 1.0002 -0.0332 Total CPU time used in SIRIUS : 0.47 seconds Total wall time used in SIRIUS : 0.10 seconds Date and time (Linux) : Wed Oct 9 14:54:05 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 : -112.9280456016429071 Iter. 1: Coupled cluster CC2 energy : -112.9201095936930415 Iter. 2: Coupled cluster CC2 energy : -112.9653660912862847 Iter. 3: Coupled cluster CC2 energy : -113.0374963774419967 Iter. 4: Coupled cluster CC2 energy : -113.0647644791915241 Iter. 5: Coupled cluster CC2 energy : -113.0365802093114809 Iter. 6: Coupled cluster CC2 energy : -113.0547641037212685 Iter. 7: Coupled cluster CC2 energy : -113.0545950386521952 Iter. 8: Coupled cluster CC2 energy : -113.0569727354082374 Iter. 9: Coupled cluster CC2 energy : -113.0566655905453644 Iter. 10: Coupled cluster CC2 energy : -113.0566174787498568 Iter. 11: Coupled cluster CC2 energy : -113.0564888122739262 Iter. 12: Coupled cluster CC2 energy : -113.0563913974606720 Iter. 13: Coupled cluster CC2 energy : -113.0563951293610216 Iter. 14: Coupled cluster CC2 energy : -113.0563856625437182 Iter. 15: Coupled cluster CC2 energy : -113.0563842285218215 Iter. 16: Coupled cluster CC2 energy : -113.0563838995822579 Iter. 17: Coupled cluster CC2 energy : -113.0563837354963113 Iter. 18: Coupled cluster CC2 energy : -113.0563838552356941 Iter. 19: Coupled cluster CC2 energy : -113.0563837825460922 Iter. 20: Coupled cluster CC2 energy : -113.0563837877923845 CC2 energy converged to within 0.10D-07 is -113.056383787792 Final 2-norm of the CC vector function: 1.94065118D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -112.4730919466 Total MP2 energy: -112.9280456016 Total CC2 energy: -113.0563837878 +--------------------------------------------+ ! 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 0.1963210465 5.3421674237 2 0.2008369194 5.4650505765 3 0.4267113866 11.6114074865 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -112.860062741331589 @@ 1 2 -112.855546868424582 @@ 1 3 -112.629672401231460 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.3422 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 80.0830 % Double Excitation Contribution : 19.9170 % ||T1||/||T2|| : 2.0052 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 | | -0.184106 | | 2 2 | 1 1 | 136 | | 0.603050 | | 3 3 | 1 1 | 151 | | 0.603050 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 1 1 1 1 | 136 136 | 9316 | -0.166420 | | 3 2 3 2 | 1 1 1 1 | 151 136 | 11461 | -0.279631 | | 3 3 3 3 | 1 1 1 1 | 151 151 | 11476 | -0.166420 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9459 Printed all single excitations greater than 0.178978 Printed all double excitations greater than 0.089257 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.4651 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 88.2437 % Double Excitation Contribution : 11.7563 % ||T1||/||T2|| : 2.7397 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 | | 0.653527 | | 3 3 | 1 1 | 151 | | -0.653527 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 1 1 5 | 136 109 | 9289 | -0.069173 | | 3 1 3 1 | 1 1 1 5 | 151 109 | 11434 | 0.069173 | | 2 2 2 2 | 1 1 1 1 | 136 136 | 9316 | -0.171810 | | 2 2 2 2 | 2 1 1 1 | 137 136 | 9452 | 0.085061 | | 3 3 3 3 | 1 1 1 1 | 151 151 | 11476 | 0.171810 | | 3 3 3 3 | 2 1 1 1 | 152 151 | 11627 | -0.085061 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9681 Printed all single excitations greater than 0.187876 Printed all double excitations greater than 0.068575 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 11.6114 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 87.8232 % Double Excitation Contribution : 12.1768 % ||T1||/||T2|| : 2.6856 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 | | -0.298083 | | 1 1 | 1 5 | 109 | | 0.840945 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 5 4 | 109 82 | 5968 | -0.104891 | | 2 1 2 1 | 1 1 1 4 | 136 82 | 9262 | -0.149730 | | 3 1 3 1 | 1 1 1 4 | 151 82 | 11407 | -0.149730 | | 3 2 3 2 | 1 1 1 1 | 151 136 | 11461 | -0.111630 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9297 Printed all single excitations greater than 0.187428 Printed all double excitations greater than 0.069791 -------------------------- 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 0.1391162698 3.7855462665 2 0.1662799685 4.5247081100 3 0.3101371907 8.4392622547 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -112.917267518026009 @@ 1 2 -112.890103819265278 @@ 1 3 -112.746246597064513 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.7855 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9647 % Double Excitation Contribution (+/-): 2.2241 % / 0.8112 % ||T1||/||T2|| : 5.6520 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 | | 0.682211 | | 3 3 | 1 1 | 151 | | 0.682211 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 151 136 | (+) 11461 | -0.120450 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9723 Printed all single excitations greater than 0.196941 Printed all double excitations greater than 0.034844 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 4.5247 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.2771 % Double Excitation Contribution (+/-): 0.5347 % / 3.1883 % ||T1||/||T2|| : 5.0853 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 | | 0.682606 | | 3 3 | 1 1 | 151 | | -0.682606 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 151 136 | (-) 11461 | -0.140323 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9755 Printed all single excitations greater than 0.196242 Printed all double excitations greater than 0.038590 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.4393 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.5678 % Double Excitation Contribution (+/-): 0.8388 % / 1.5934 % ||T1||/||T2|| : 6.3337 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 | | -0.198306 | | 1 1 | 1 5 | 109 | | 0.914906 | | 1 1 | 3 5 | 111 | | 0.249239 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 1 1 4 | 136 82 | (+) 9262 | -0.048491 | | 2 1 2 1 | 1 1 1 4 | 136 82 | (-) 9262 | -0.061121 | | 3 1 3 1 | 1 1 1 4 | 151 82 | (+) 11407 | -0.048491 | | 3 1 3 1 | 1 1 1 4 | 151 82 | (-) 11407 | -0.061121 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9750 Printed all single excitations greater than 0.197553 Printed all double excitations greater than 0.031191 ******************************************************************************* -------------------------- 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 0.2164820858 5.8907772103 2 0.3639701280 9.9041309946 3 0.4295892307 11.6897176091 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -112.839901702028968 @@ 2 2 -112.692413659769784 @@ 2 3 -112.626794557089710 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.8908 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.5974 % Double Excitation Contribution : 10.4026 % ||T1||/||T2|| : 2.9348 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 | | 0.928712 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 17 1 3 | 1 71 | 7561 | -0.145523 | | 2 1 1 1 | 1 17 2 3 | 16 71 | 7576 | -0.122903 | | 2 1 1 1 | 7 13 1 4 | 7 94 | 10051 | -0.087725 | | 1 1 2 1 | 7 16 1 3 | 82 70 | 7534 | -0.084899 | | 1 1 2 1 | 25 12 1 4 | 100 93 | 10036 | -0.099335 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9610 Printed all single excitations greater than 0.189312 Printed all double excitations greater than 0.064506 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.9041 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.8415 % Double Excitation Contribution : 9.1585 % ||T1||/||T2|| : 3.1494 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 | | 0.925982 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 4 8 5 5 | 64 116 | 12484 | -0.071384 | | 1 1 2 1 | 16 8 1 5 | 91 116 | 12511 | -0.170454 | | 4 1 3 1 | 4 8 1 5 | 106 116 | 12526 | -0.138319 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9543 Printed all single excitations greater than 0.190622 Printed all double excitations greater than 0.060526 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 11.6897 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 76.3449 % Double Excitation Contribution : 23.6551 % ||T1||/||T2|| : 1.7965 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 | | -0.249706 | | 2 1 | 1 4 | 46 | | -0.790211 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 10 21 1 2 | 10 48 | 5086 | 0.099183 | | 2 1 1 1 | 1 17 1 3 | 1 71 | 7561 | -0.132247 | | 2 1 1 1 | 13 12 5 4 | 73 93 | 10009 | 0.118097 | | 2 1 1 1 | 7 13 1 4 | 7 94 | 10051 | 0.222877 | | 1 1 2 1 | 25 12 1 4 | 100 93 | 10036 | 0.264116 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9206 Printed all single excitations greater than 0.174751 Printed all double excitations greater than 0.097273 ******************************************************************************* -------------------------- 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 SYMMETRY CLASS NR. 2 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1769173788 4.8141667673 2 0.3223181265 8.7707223783 3 0.3465072837 9.4289428277 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -112.879466409017240 @@ 2 2 -112.734065661282486 @@ 2 3 -112.709876504115101 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.8142 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.3550 % Double Excitation Contribution (+/-): 0.7563 % / 1.8887 % ||T1||/||T2|| : 6.0669 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 | | -0.235479 | | 2 1 | 1 5 | 61 | | 0.938986 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 17 1 3 | 1 71 | (-) 7561 | 0.047814 | | 2 1 1 1 | 1 17 2 3 | 16 71 | (+) 7576 | -0.048817 | | 2 1 1 1 | 1 17 2 3 | 16 71 | (-) 7576 | 0.063777 | | 1 1 2 1 | 25 12 1 4 | 100 93 | (-) 10036 | 0.036086 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9732 Printed all single excitations greater than 0.197337 Printed all double excitations greater than 0.032527 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.7707 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.0196 % Double Excitation Contribution (+/-): 0.7051 % / 2.2753 % ||T1||/||T2|| : 5.7055 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 | | 0.864770 | | 1 2 | 3 1 | 78 | | 0.200933 | | 2 1 | 1 4 | 46 | | 0.398470 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 7 13 1 4 | 7 94 | (-) 10051 | 0.041793 | | 1 1 2 1 | 25 12 1 4 | 100 93 | (-) 10036 | 0.040875 | | 1 1 2 1 | 16 8 1 5 | 91 116 | (-) 12511 | 0.076504 | | 4 1 3 1 | 4 8 1 5 | 106 116 | (+) 12526 | -0.053383 | | 4 1 3 1 | 4 8 1 5 | 106 116 | (-) 12526 | 0.059982 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9812 Printed all single excitations greater than 0.196997 Printed all double excitations greater than 0.034528 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.4289 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.1064 % Double Excitation Contribution (+/-): 0.9553 % / 2.9383 % ||T1||/||T2|| : 4.9682 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 | | 0.743680 | | 2 1 | 1 4 | 46 | | -0.569177 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 13 12 5 4 | 73 93 | (-) 10009 | -0.046216 | | 2 1 1 1 | 7 13 1 4 | 7 94 | (+) 10051 | 0.059781 | | 2 1 1 1 | 7 13 1 4 | 7 94 | (-) 10051 | -0.074971 | | 1 1 2 1 | 25 12 1 4 | 100 93 | (-) 10036 | -0.054681 | | 1 1 2 1 | 16 8 1 5 | 91 116 | (-) 12511 | 0.053183 | | 4 1 3 1 | 4 8 1 5 | 106 116 | (+) 12526 | -0.044783 | | 4 1 3 1 | 4 8 1 5 | 106 116 | (-) 12526 | 0.051707 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9481 Printed all single excitations greater than 0.196068 Printed all double excitations greater than 0.039464 ******************************************************************************* -------------------------- 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 0.2164820858 5.8907772103 2 0.3639701280 9.9041309946 3 0.4295892307 11.6897176091 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -112.839901702028968 @@ 3 2 -112.692413659769784 @@ 3 3 -112.626794557089710 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.8908 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.5974 % Double Excitation Contribution : 10.4026 % ||T1||/||T2|| : 2.9348 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 | | 0.928712 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 17 1 3 | 1 71 | 7561 | -0.122903 | | 3 1 1 1 | 1 17 2 3 | 16 71 | 7576 | -0.145523 | | 3 1 1 1 | 7 13 1 4 | 7 94 | 10051 | -0.099335 | | 1 1 3 1 | 1 16 1 3 | 82 70 | 7534 | -0.084899 | | 1 1 3 1 | 19 12 1 4 | 100 93 | 10036 | -0.087725 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9610 Printed all single excitations greater than 0.189312 Printed all double excitations greater than 0.064506 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.9041 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.8415 % Double Excitation Contribution : 9.1585 % ||T1||/||T2|| : 3.1494 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 | | 0.925982 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 18 1 5 | 1 126 | 13501 | -0.138319 | | 3 1 1 1 | 1 18 2 5 | 16 126 | 13516 | -0.170454 | | 1 1 3 1 | 1 17 1 5 | 82 125 | 13474 | -0.071384 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9543 Printed all single excitations greater than 0.190622 Printed all double excitations greater than 0.060526 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 11.6897 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 76.3449 % Double Excitation Contribution : 23.6551 % ||T1||/||T2|| : 1.7965 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 | | -0.249706 | | 3 1 | 1 4 | 46 | | -0.790211 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 10 21 2 2 | 25 48 | 5101 | 0.099183 | | 3 1 1 1 | 1 17 2 3 | 16 71 | 7576 | -0.132247 | | 3 1 1 1 | 13 12 5 4 | 73 93 | 10009 | 0.118097 | | 3 1 1 1 | 7 13 1 4 | 7 94 | 10051 | 0.264116 | | 1 1 3 1 | 19 12 1 4 | 100 93 | 10036 | 0.222877 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9206 Printed all single excitations greater than 0.174751 Printed all double excitations greater than 0.097273 ******************************************************************************* -------------------------- 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 SYMMETRY CLASS NR. 3 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1769173788 4.8141667673 2 0.3223181265 8.7707223783 3 0.3465072837 9.4289428277 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -112.879466409017240 @@ 3 2 -112.734065661282486 @@ 3 3 -112.709876504115101 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.8142 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.3550 % Double Excitation Contribution (+/-): 0.7563 % / 1.8887 % ||T1||/||T2|| : 6.0669 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 | | -0.235479 | | 3 1 | 1 5 | 61 | | 0.938986 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 17 1 3 | 1 71 | (-) 7561 | 0.063777 | | 3 1 1 1 | 1 17 2 3 | 16 71 | (-) 7576 | 0.047814 | | 3 1 1 1 | 7 13 1 4 | 7 94 | (-) 10051 | 0.036086 | | 2 2 3 1 | 1 10 1 4 | 46 55 | (+) 21106 | 0.048817 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9732 Printed all single excitations greater than 0.197337 Printed all double excitations greater than 0.032527 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.7707 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.0196 % Double Excitation Contribution (+/-): 0.7051 % / 2.2753 % ||T1||/||T2|| : 5.7055 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 | | 0.864770 | | 1 3 | 3 1 | 84 | | 0.200933 | | 3 1 | 1 4 | 46 | | 0.398470 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 7 13 1 4 | 7 94 | (-) 10051 | 0.040875 | | 3 1 1 1 | 1 18 1 5 | 1 126 | (-) 13501 | 0.059982 | | 3 1 1 1 | 1 18 2 5 | 16 126 | (-) 13516 | 0.076504 | | 1 1 3 1 | 19 12 1 4 | 100 93 | (-) 10036 | 0.041793 | | 4 1 1 2 | 4 8 3 1 | 16 83 | (+) 22756 | 0.053383 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9812 Printed all single excitations greater than 0.196997 Printed all double excitations greater than 0.034528 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.4289 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.1064 % Double Excitation Contribution (+/-): 0.9553 % / 2.9383 % ||T1||/||T2|| : 4.9682 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 | | 0.743680 | | 3 1 | 1 4 | 46 | | -0.569177 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 13 12 5 4 | 73 93 | (-) 10009 | -0.046216 | | 3 1 1 1 | 7 13 1 4 | 7 94 | (-) 10051 | -0.054681 | | 3 1 1 1 | 1 18 1 5 | 1 126 | (-) 13501 | 0.051707 | | 3 1 1 1 | 1 18 2 5 | 16 126 | (-) 13516 | 0.053183 | | 1 1 3 1 | 19 12 1 4 | 100 93 | (-) 10036 | -0.074971 | | 4 2 1 1 | 1 11 1 4 | 1 56 | (+) 21121 | -0.059781 | | 4 1 1 2 | 4 8 3 1 | 16 83 | (+) 22756 | 0.044783 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9481 Printed all single excitations greater than 0.196068 Printed all double excitations greater than 0.039464 ******************************************************************************* -------------------------- 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. 46 Start vector guessed from diagonal ... selected element no. 31 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 0.1881394302 5.1195343190 2 0.2008381981 5.4650853728 3 0.5738570502 15.6154446735 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -112.868244357636016 @@ 4 2 -112.855545589682322 @@ 4 3 -112.482526737630565 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.1195 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 85.7709 % Double Excitation Contribution : 14.2291 % ||T1||/||T2|| : 2.4552 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 | | -0.644404 | | 3 2 | 1 1 | 31 | | 0.644512 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 5 1 4 | 1 86 | 16765 | -0.151617 | | 4 1 1 1 | 1 19 1 5 | 1 127 | 19225 | 0.151581 | | 4 1 1 1 | 4 19 3 5 | 16 127 | 19240 | 0.151592 | | 2 1 3 1 | 1 4 1 4 | 46 85 | 16750 | -0.151607 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9605 Printed all single excitations greater than 0.185225 Printed all double excitations greater than 0.075443 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.4651 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 82.9085 % Double Excitation Contribution : 17.0915 % ||T1||/||T2|| : 2.2025 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 | | 0.633461 | | 3 2 | 1 1 | 31 | | 0.633465 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 5 1 4 | 1 86 | 16765 | -0.160694 | | 4 1 1 1 | 1 19 1 5 | 1 127 | 19225 | -0.160696 | | 4 1 1 1 | 4 19 3 5 | 16 127 | 19240 | -0.172375 | | 2 1 3 1 | 1 4 1 4 | 46 85 | 16750 | -0.172372 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9558 Printed all single excitations greater than 0.182108 Printed all double excitations greater than 0.082684 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.6154 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 80.2068 % Double Excitation Contribution : 19.7932 % ||T1||/||T2|| : 2.0130 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 | | 0.608508 | | 3 2 | 2 1 | 32 | | 0.608614 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 22 1 5 | 1 130 | 19405 | -0.191199 | | 3 1 2 1 | 1 7 1 4 | 31 88 | 16915 | -0.191234 | | 2 1 3 1 | 1 7 1 4 | 46 88 | 16930 | -0.186135 | | 2 1 3 1 | 1 21 1 5 | 46 129 | 19390 | -0.186103 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9397 Printed all single excitations greater than 0.179116 Printed all double excitations greater than 0.088979 ******************************************************************************* -------------------------- 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. 46 Start vector guessed from diagonal ... selected element no. 31 Start vector guessed from diagonal ... selected element no. 32 3 5.77541370D-01 1.90992782D-03 *** CCRED WARNING **** COMPLEX VALUE. REDUCED EIGENVALUES real part: Column 1 1 0.16624111 2 0.18621261 3 0.57754137 ==== End of matrix output ==== REDUCED EIGENVALUES imaginary part: Column 1 3 0.00190993 ==== End of matrix output ==== **WARNING CCRED: COMPLEX EIGENVALUES. SYMMETRY CLASS NR. 4 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1662836652 4.5248087025 2 0.1862526603 5.0681926984 3 0.5761563106 15.6780107324 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -112.890100122558181 @@ 4 2 -112.870131127533355 @@ 4 3 -112.480227477205432 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.5248 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.2775 % Double Excitation Contribution (+/-): 0.5346 % / 3.1878 % ||T1||/||T2|| : 5.0857 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 | | 0.682616 | | 3 2 | 1 1 | 31 | | 0.682595 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 5 1 4 | 1 86 | (-) 16765 | 0.067037 | | 4 1 1 1 | 1 19 1 5 | 1 127 | (-) 19225 | 0.067043 | | 4 1 1 1 | 4 19 3 5 | 16 127 | (-) 19240 | 0.073269 | | 2 1 3 1 | 1 4 1 4 | 46 85 | (-) 16750 | 0.073267 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9755 Printed all single excitations greater than 0.196242 Printed all double excitations greater than 0.038587 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.0682 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.2966 % Double Excitation Contribution (+/-): 0.5811 % / 4.1222 % ||T1||/||T2|| : 4.5013 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 | | -0.679378 | | 3 2 | 1 1 | 31 | | 0.679382 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 5 1 4 | 1 86 | (-) 16765 | 0.073358 | | 4 1 1 1 | 1 19 1 5 | 1 127 | (-) 19225 | -0.073354 | | 4 1 1 1 | 4 19 3 5 | 16 127 | (-) 19240 | -0.085822 | | 2 1 3 1 | 1 4 1 4 | 46 85 | (-) 16750 | 0.085818 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9740 Printed all single excitations greater than 0.195240 Printed all double excitations greater than 0.043374 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.6780 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.8803 % Double Excitation Contribution (+/-): 1.8175 % / 5.3022 % ||T1||/||T2|| : 3.6119 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 | | 0.658593 | | 3 2 | 2 1 | 32 | | 0.659459 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 5 1 4 | 2 86 | (+) 16766 | 0.074074 | | 4 1 1 1 | 1 22 1 5 | 1 130 | (-) 19405 | 0.099898 | | 3 1 2 1 | 1 7 1 4 | 31 88 | (-) 16915 | 0.100036 | | 2 1 3 1 | 1 7 1 4 | 46 88 | (-) 16930 | 0.097367 | | 2 1 3 1 | 1 21 1 5 | 46 129 | (+) 19390 | -0.073966 | | 2 1 3 1 | 1 21 1 5 | 46 129 | (-) 19390 | 0.097228 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9584 Printed all single excitations greater than 0.192749 Printed all double excitations greater than 0.053365 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 : -113.0563837877923845 Iter. 1: Coupled cluster CCSD energy : -112.7840286076537524 Iter. 2: Coupled cluster CCSD energy : -112.9067238910392064 Iter. 3: Coupled cluster CCSD energy : -112.9355524984558059 Iter. 4: Coupled cluster CCSD energy : -112.9308275555169558 Iter. 5: Coupled cluster CCSD energy : -112.9254154572644069 Iter. 6: Coupled cluster CCSD energy : -112.9235558100589003 Iter. 7: Coupled cluster CCSD energy : -112.9226928622140349 Iter. 8: Coupled cluster CCSD energy : -112.9225673688626586 Iter. 9: Coupled cluster CCSD energy : -112.9225248618961359 Iter. 10: Coupled cluster CCSD energy : -112.9225479063504167 Iter. 11: Coupled cluster CCSD energy : -112.9225294822659578 Iter. 12: Coupled cluster CCSD energy : -112.9225284693787046 Iter. 13: Coupled cluster CCSD energy : -112.9225279216330904 Iter. 14: Coupled cluster CCSD energy : -112.9225278861667761 Iter. 15: Coupled cluster CCSD energy : -112.9225282452825923 Iter. 16: Coupled cluster CCSD energy : -112.9225286353583186 Iter. 17: Coupled cluster CCSD energy : -112.9225285871019224 Iter. 18: Coupled cluster CCSD energy : -112.9225286445771985 Iter. 19: Coupled cluster CCSD energy : -112.9225286407663589 CCSD energy converged to within 0.10D-07 is -112.922528640766 Final 2-norm of the CC vector function: 1.94579547D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -112.4730919466 Total RSTAR energy: -113.0563837878 Total CCSD energy: -112.9225286408 +--------------------------------------------+ ! 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 0.1051288070 2.8607003583 2 0.1996050486 5.4315296678 3 0.4660802378 12.6826884232 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -112.817399833785061 @@ 1 2 -112.722923592163525 @@ 1 3 -112.456448402974871 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.8607 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.3941 % Double Excitation Contribution : 9.6059 % ||T1||/||T2|| : 3.0676 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 | | 0.663522 | | 3 3 | 1 1 | 151 | | -0.663522 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 1 1 5 | 136 109 | 9289 | -0.069462 | | 3 1 3 1 | 1 1 1 5 | 151 109 | 11434 | 0.069462 | | 2 2 2 2 | 1 1 1 1 | 136 136 | 9316 | -0.154318 | | 3 3 3 3 | 1 1 1 1 | 151 151 | 11476 | 0.154318 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9684 Printed all single excitations greater than 0.190152 Printed all double excitations greater than 0.061987 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.4315 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.3549 % Double Excitation Contribution : 9.6451 % ||T1||/||T2|| : 3.0607 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 | | -0.411926 | | 2 2 | 1 1 | 136 | | 0.585146 | | 3 3 | 1 1 | 151 | | 0.585146 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 1 1 1 1 | 136 136 | 9316 | -0.130537 | | 3 2 3 2 | 1 1 1 1 | 151 136 | 11461 | -0.140512 | | 3 3 3 3 | 1 1 1 1 | 151 151 | 11476 | -0.130537 | | 2 3 3 2 | 1 1 1 1 | 46 31 | 26533 | -0.076002 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9561 Printed all single excitations greater than 0.190110 Printed all double excitations greater than 0.062113 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.6827 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 82.0400 % Double Excitation Contribution : 17.9600 % ||T1||/||T2|| : 2.1373 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 | | -0.387940 | | 1 1 | 1 5 | 109 | | 0.658484 | | 1 1 | 2 5 | 110 | | 0.200110 | | 2 2 | 1 1 | 136 | | 0.271499 | | 3 3 | 1 1 | 151 | | 0.271499 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 5 4 | 109 82 | 5968 | -0.091093 | | 2 1 2 1 | 1 1 1 4 | 136 82 | 9262 | -0.125567 | | 3 1 3 1 | 1 1 1 4 | 151 82 | 11407 | -0.125567 | | 2 2 2 2 | 1 1 1 1 | 136 136 | 9316 | -0.089659 | | 3 3 3 3 | 1 1 1 1 | 151 151 | 11476 | -0.089659 | | 2 2 1 1 | 1 1 5 4 | 61 46 | 15571 | -0.091874 | | 2 2 1 1 | 1 1 5 5 | 61 61 | 15586 | 0.093005 | | 1 2 2 1 | 1 1 1 4 | 76 46 | 16591 | -0.104218 | | 3 3 1 1 | 1 1 5 4 | 61 46 | 21457 | -0.091874 | | 3 3 1 1 | 1 1 5 5 | 61 61 | 21472 | 0.093005 | | 1 3 3 1 | 1 1 1 4 | 82 46 | 22948 | -0.104218 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9399 Printed all single excitations greater than 0.181152 Printed all double excitations greater than 0.084758 -------------------------- 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 0.0596601205 1.6234344609 2 0.0840466114 2.2870246340 3 0.2511456967 6.8340220444 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -112.862868520268961 @@ 1 2 -112.838482029378298 @@ 1 3 -112.671382944110590 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 1.6234 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9448 % Double Excitation Contribution (+/-): 1.0638 % / 0.9914 % ||T1||/||T2|| : 6.9034 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 | | 0.686078 | | 3 3 | 1 1 | 151 | | 0.686078 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 1 1 5 | 136 109 | (+) 9289 | -0.035972 | | 2 1 2 1 | 1 1 1 5 | 136 109 | (-) 9289 | 0.038718 | | 3 1 3 1 | 1 1 1 5 | 151 109 | (+) 11434 | -0.035972 | | 3 1 3 1 | 1 1 1 5 | 151 109 | (-) 11434 | 0.038718 | | 3 2 3 2 | 1 1 1 1 | 151 136 | (+) 11461 | -0.072751 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9759 Printed all single excitations greater than 0.197934 Printed all double excitations greater than 0.028672 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 2.2870 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4086 % Double Excitation Contribution (+/-): 0.3368 % / 2.2546 % ||T1||/||T2|| : 6.1310 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 | | 0.688425 | | 3 3 | 1 1 | 151 | | -0.688425 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 1 1 5 | 136 109 | (-) 9289 | 0.041754 | | 3 1 3 1 | 1 1 1 5 | 151 109 | (-) 11434 | -0.041754 | | 3 2 3 2 | 1 1 1 1 | 151 136 | (-) 11461 | -0.104075 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9809 Printed all single excitations greater than 0.197392 Printed all double excitations greater than 0.032196 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 6.8340 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5708 % Double Excitation Contribution (+/-): 0.2840 % / 1.1452 % ||T1||/||T2|| : 8.3047 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 | | 0.927104 | | 1 1 | 3 5 | 111 | | 0.301699 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 1 1 4 | 136 82 | (+) 9262 | -0.024791 | | 2 1 2 1 | 1 1 1 4 | 136 82 | (-) 9262 | -0.035648 | | 2 1 2 1 | 1 1 1 5 | 136 109 | (-) 9289 | -0.024060 | | 3 1 3 1 | 1 1 1 4 | 151 82 | (+) 11407 | -0.024791 | | 3 1 3 1 | 1 1 1 4 | 151 82 | (-) 11407 | -0.035648 | | 3 1 3 1 | 1 1 1 5 | 151 109 | (-) 11434 | -0.024060 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9775 Printed all single excitations greater than 0.198566 Printed all double excitations greater than 0.023910 ******************************************************************************* -------------------------- 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 0.1484049604 4.0383043957 2 0.2678576205 7.2887766247 3 0.3901657049 10.6169489008 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -112.774123680381379 @@ 2 2 -112.654671020277391 @@ 2 3 -112.532362935895108 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.0383 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.6959 % Double Excitation Contribution : 8.3041 % ||T1||/||T2|| : 3.3230 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 | | 0.940336 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 13 12 5 4 | 73 93 | 10009 | -0.064799 | | 2 1 1 1 | 7 13 1 4 | 7 94 | 10051 | -0.086415 | | 1 1 2 1 | 7 16 1 3 | 82 70 | 7534 | -0.081873 | | 1 1 2 1 | 25 12 1 4 | 100 93 | 10036 | -0.150109 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9618 Printed all single excitations greater than 0.191516 Printed all double excitations greater than 0.057634 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.2888 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.3917 % Double Excitation Contribution : 9.6083 % ||T1||/||T2|| : 3.0672 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 | | 0.908574 | | 1 2 | 3 1 | 78 | | 0.248085 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 4 8 5 5 | 64 116 | 12484 | -0.086120 | | 1 1 2 1 | 16 8 1 5 | 91 116 | 12511 | -0.185993 | | 4 1 3 1 | 4 8 1 5 | 106 116 | 12526 | -0.104428 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9695 Printed all single excitations greater than 0.190149 Printed all double excitations greater than 0.061994 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.6169 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 49.2953 % Double Excitation Contribution : 50.7047 % ||T1||/||T2|| : 0.9860 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 | | -0.673106 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 17 1 3 | 1 71 | 7561 | -0.299955 | | 2 1 1 1 | 7 13 1 4 | 7 94 | 10051 | 0.163261 | | 1 1 2 1 | 25 12 1 4 | 100 93 | 10036 | 0.399075 | | 4 1 1 3 | 1 2 1 1 | 1 83 | 22741 | 0.288297 | | 2 1 3 3 | 1 1 1 1 | 46 82 | 22726 | -0.226856 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9293 Printed all single excitations greater than 0.140421 Printed all double excitations greater than 0.142415 ******************************************************************************* -------------------------- 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 0.1088923375 2.9631112320 2 0.2288306304 6.2267982040 3 0.2987829283 8.1302970576 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -112.813636303309991 @@ 2 2 -112.693698010321839 @@ 2 3 -112.623745712456810 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.9631 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2398 % Double Excitation Contribution (+/-): 0.2708 % / 1.4895 % ||T1||/||T2|| : 7.4706 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 | | 0.957279 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 17 2 3 | 16 71 | (-) 7576 | 0.032051 | | 2 1 1 1 | 7 13 1 4 | 7 94 | (-) 10051 | 0.038519 | | 1 1 2 1 | 25 12 1 4 | 100 93 | (-) 10036 | 0.057919 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9603 Printed all single excitations greater than 0.198232 Printed all double excitations greater than 0.026535 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.2268 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.6799 % Double Excitation Contribution (+/-): 0.2388 % / 2.0812 % ||T1||/||T2|| : 6.4886 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 | | 0.930561 | | 1 2 | 3 1 | 78 | | 0.264458 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 16 8 1 5 | 91 116 | (-) 12511 | 0.088217 | | 4 1 3 1 | 4 8 1 5 | 106 116 | (+) 12526 | -0.031514 | | 4 1 3 1 | 4 8 1 5 | 106 116 | (-) 12526 | 0.058332 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9737 Printed all single excitations greater than 0.197666 Printed all double excitations greater than 0.030464 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.1303 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.7730 % Double Excitation Contribution (+/-): 0.4853 % / 6.7417 % ||T1||/||T2|| : 3.5829 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 | | -0.911196 | | 2 1 | 2 4 | 47 | | 0.199208 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 17 1 3 | 1 71 | (-) 7561 | -0.069050 | | 2 1 1 1 | 1 17 2 3 | 16 71 | (-) 7576 | 0.056911 | | 2 1 1 1 | 13 12 5 4 | 73 93 | (-) 10009 | -0.087399 | | 2 1 1 1 | 7 13 1 4 | 7 94 | (-) 10051 | -0.100846 | | 4 1 1 3 | 1 2 1 1 | 1 83 | (-) 22741 | -0.117027 | | 2 1 3 3 | 1 1 1 1 | 46 82 | (-) 22726 | 0.118722 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9610 Printed all single excitations greater than 0.192637 Printed all double excitations greater than 0.053766 ******************************************************************************* -------------------------- 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 0.1484049604 4.0383043957 2 0.2678576205 7.2887766247 3 0.3901657049 10.6169489008 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -112.774123680381379 @@ 3 2 -112.654671020277377 @@ 3 3 -112.532362935895108 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.0383 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.6959 % Double Excitation Contribution : 8.3041 % ||T1||/||T2|| : 3.3230 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 | | 0.940336 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 13 12 5 4 | 73 93 | 10009 | -0.064799 | | 3 1 1 1 | 7 13 1 4 | 7 94 | 10051 | -0.150109 | | 1 1 3 1 | 1 16 1 3 | 82 70 | 7534 | -0.081873 | | 1 1 3 1 | 19 12 1 4 | 100 93 | 10036 | -0.086415 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9618 Printed all single excitations greater than 0.191516 Printed all double excitations greater than 0.057634 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.2888 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.3917 % Double Excitation Contribution : 9.6083 % ||T1||/||T2|| : 3.0672 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 | | 0.908574 | | 1 3 | 3 1 | 84 | | 0.248085 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 18 1 5 | 1 126 | 13501 | -0.104428 | | 3 1 1 1 | 1 18 2 5 | 16 126 | 13516 | -0.185993 | | 1 1 3 1 | 1 17 1 5 | 82 125 | 13474 | -0.086120 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9695 Printed all single excitations greater than 0.190149 Printed all double excitations greater than 0.061994 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.6169 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 49.2953 % Double Excitation Contribution : 50.7047 % ||T1||/||T2|| : 0.9860 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 | | -0.673106 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 17 2 3 | 16 71 | 7576 | -0.299955 | | 3 1 1 1 | 7 13 1 4 | 7 94 | 10051 | 0.399075 | | 1 1 3 1 | 19 12 1 4 | 100 93 | 10036 | 0.163261 | | 4 2 1 1 | 1 11 1 4 | 1 56 | 21121 | 0.288297 | | 2 2 3 1 | 1 10 1 4 | 46 55 | 21106 | -0.226856 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9293 Printed all single excitations greater than 0.140421 Printed all double excitations greater than 0.142415 ******************************************************************************* -------------------------- 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 0.1088923375 2.9631112320 2 0.2288306304 6.2267982040 3 0.2987829283 8.1302970576 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -112.813636303309991 @@ 3 2 -112.693698010321825 @@ 3 3 -112.623745712456810 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.9631 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2398 % Double Excitation Contribution (+/-): 0.2708 % / 1.4895 % ||T1||/||T2|| : 7.4706 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 | | 0.957279 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 17 1 3 | 1 71 | (-) 7561 | 0.032051 | | 3 1 1 1 | 7 13 1 4 | 7 94 | (-) 10051 | 0.057919 | | 1 1 3 1 | 19 12 1 4 | 100 93 | (-) 10036 | 0.038519 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9603 Printed all single excitations greater than 0.198232 Printed all double excitations greater than 0.026535 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.2268 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.6799 % Double Excitation Contribution (+/-): 0.2388 % / 2.0812 % ||T1||/||T2|| : 6.4886 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 | | 0.930561 | | 1 3 | 3 1 | 84 | | 0.264458 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 18 1 5 | 1 126 | (-) 13501 | 0.058332 | | 3 1 1 1 | 1 18 2 5 | 16 126 | (-) 13516 | 0.088217 | | 4 1 1 2 | 4 8 3 1 | 16 83 | (+) 22756 | 0.031514 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9737 Printed all single excitations greater than 0.197666 Printed all double excitations greater than 0.030464 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.1303 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.7730 % Double Excitation Contribution (+/-): 0.4853 % / 6.7417 % ||T1||/||T2|| : 3.5829 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 | | -0.911196 | | 3 1 | 2 4 | 47 | | 0.199208 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 17 1 3 | 1 71 | (-) 7561 | 0.056911 | | 3 1 1 1 | 1 17 2 3 | 16 71 | (-) 7576 | -0.069050 | | 3 1 1 1 | 13 12 5 4 | 73 93 | (-) 10009 | -0.087399 | | 1 1 3 1 | 19 12 1 4 | 100 93 | (-) 10036 | -0.100846 | | 4 2 1 1 | 1 11 1 4 | 1 56 | (-) 21121 | -0.117027 | | 2 2 3 1 | 1 10 1 4 | 46 55 | (-) 21106 | 0.118722 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9610 Printed all single excitations greater than 0.192637 Printed all double excitations greater than 0.053766 ******************************************************************************* -------------------------- 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 0.1022778015 2.7831205523 2 0.1051277819 2.8606724643 3 0.4652029920 12.6588173503 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -112.820250839282423 @@ 4 2 -112.817400858871366 @@ 4 3 -112.457325648788057 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.7831 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.1403 % Double Excitation Contribution : 10.8597 % ||T1||/||T2|| : 2.8650 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 | | -0.658963 | | 3 2 | 1 1 | 31 | | 0.658965 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 4 4 4 | 19 85 | 16723 | -0.072142 | | 4 1 1 1 | 1 5 1 4 | 1 86 | 16765 | -0.128038 | | 4 1 1 1 | 1 19 1 5 | 1 127 | 19225 | 0.128037 | | 4 1 1 1 | 4 19 3 5 | 16 127 | 19240 | 0.128037 | | 3 1 2 1 | 4 18 1 5 | 34 126 | 19198 | 0.072142 | | 2 1 3 1 | 1 4 1 4 | 46 85 | 16750 | -0.128038 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9718 Printed all single excitations greater than 0.188828 Printed all double excitations greater than 0.065908 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 2.8607 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 86.0711 % Double Excitation Contribution : 13.9289 % ||T1||/||T2|| : 2.4858 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 | | 0.647461 | | 3 2 | 1 1 | 31 | | 0.647461 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 5 1 4 | 1 86 | 16765 | -0.143662 | | 4 1 1 1 | 1 19 1 5 | 1 127 | 19225 | -0.143662 | | 4 1 1 1 | 4 19 3 5 | 16 127 | 19240 | -0.157499 | | 2 1 3 1 | 1 4 1 4 | 46 85 | 16750 | -0.157499 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9640 Printed all single excitations greater than 0.185549 Printed all double excitations greater than 0.074643 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.6588 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.9240 % Double Excitation Contribution : 99.0760 % ||T1||/||T2|| : 0.0966 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 | | -0.091524 | | 4 1 | 4 5 | 28 | | 0.019530 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 4 | 61 46 | 4921 | 0.247067 | | 3 2 1 1 | 1 1 4 5 | 46 61 | 6526 | 0.247067 | | 3 2 1 1 | 1 1 5 5 | 61 61 | 6541 | -0.877697 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9493 Printed all single excitations greater than 0.019225 Printed all double excitations greater than 0.199074 ******************************************************************************* -------------------------- 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 0.0840418095 2.2868939673 2 0.0970446580 2.6407194743 3 0.4209526239 11.4547035841 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -112.838486831291391 @@ 4 2 -112.825483982769953 @@ 4 3 -112.501576016830128 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.2869 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4083 % Double Excitation Contribution (+/-): 0.3368 % / 2.2549 % ||T1||/||T2|| : 6.1307 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 | | 0.688421 | | 3 2 | 1 1 | 31 | | 0.688424 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 4 4 4 | 19 85 | (-) 16723 | 0.041762 | | 4 1 1 1 | 1 5 1 4 | 1 86 | (-) 16765 | 0.046051 | | 4 1 1 1 | 1 19 1 5 | 1 127 | (-) 19225 | 0.046052 | | 4 1 1 1 | 4 19 3 5 | 16 127 | (-) 19240 | 0.058025 | | 3 1 2 1 | 4 18 1 5 | 34 126 | (-) 19198 | 0.041760 | | 2 1 3 1 | 1 4 1 4 | 46 85 | (-) 16750 | 0.058024 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9810 Printed all single excitations greater than 0.197391 Printed all double excitations greater than 0.032197 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 2.6407 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.6196 % Double Excitation Contribution (+/-): 0.3023 % / 3.0780 % ||T1||/||T2|| : 5.3463 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 | | -0.686168 | | 3 2 | 1 1 | 31 | | 0.686157 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 4 4 4 | 19 85 | (-) 16723 | 0.040055 | | 4 1 1 1 | 1 5 1 4 | 1 86 | (-) 16765 | 0.054636 | | 4 1 1 1 | 1 19 1 5 | 1 127 | (-) 19225 | -0.054635 | | 4 1 1 1 | 4 19 3 5 | 16 127 | (-) 19240 | -0.074208 | | 3 1 2 1 | 4 18 1 5 | 34 126 | (-) 19198 | -0.040056 | | 2 1 3 1 | 1 4 1 4 | 46 85 | (-) 16750 | 0.074207 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9807 Printed all single excitations greater than 0.196591 Printed all double excitations greater than 0.036772 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 11.4547 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0184 % Double Excitation Contribution (+/-): 6.5990 % / 93.3826 % ||T1||/||T2|| : 0.0136 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 | | -0.003094 | | 2 3 | 2 1 | 47 | | 0.007580 | | 2 3 | 3 1 | 48 | | 0.004027 | | 3 2 | 1 1 | 31 | | 0.003085 | | 3 2 | 2 1 | 32 | | -0.007576 | | 3 2 | 3 1 | 33 | | -0.004039 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 4 | 61 46 | (-) 4921 | -0.261077 | | 3 2 1 1 | 1 1 4 5 | 46 61 | (+) 6526 | -0.237733 | | 3 2 1 1 | 1 1 4 5 | 46 61 | (-) 6526 | -0.261102 | | 3 2 1 1 | 1 1 5 5 | 61 61 | (-) 6541 | 0.838929 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9470 Printed all single excitations greater than 0.002712 Printed all double excitations greater than 0.199982 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 : -112.9225286407663589 Iter. 1: Coupled cluster CC3 energy : -113.0025479993925330 Iter. 2: Coupled cluster CC3 energy : -112.9936970597589436 Iter. 3: Coupled cluster CC3 energy : -113.0096951087240313 Iter. 4: Coupled cluster CC3 energy : -113.0184748048330903 Iter. 5: Coupled cluster CC3 energy : -113.0176602158318957 Iter. 6: Coupled cluster CC3 energy : -113.0179770772075614 Iter. 7: Coupled cluster CC3 energy : -113.0180677306026382 Iter. 8: Coupled cluster CC3 energy : -113.0181000168889653 Iter. 9: Coupled cluster CC3 energy : -113.0180914804353449 Iter. 10: Coupled cluster CC3 energy : -113.0180943858531606 Iter. 11: Coupled cluster CC3 energy : -113.0180947553582769 Iter. 12: Coupled cluster CC3 energy : -113.0180986687200289 Iter. 13: Coupled cluster CC3 energy : -113.0181003853004995 Iter. 14: Coupled cluster CC3 energy : -113.0181011431278932 Iter. 15: Coupled cluster CC3 energy : -113.0181012237405866 Iter. 16: Coupled cluster CC3 energy : -113.0181012081093854 Iter. 17: Coupled cluster CC3 energy : -113.0181012142672046 CC3 energy converged to within 0.10D-07 is -113.018101214267 Final 2-norm of the CC vector function: 5.60648893D-08 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -112.4730919466 Total RSTAR energy: -112.9225286408 Total CC3 energy: -113.0181012143 +--------------------------------------------+ ! 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 2 1.77541326D-01 2.69198413D-02 *** CCRED WARNING **** COMPLEX VALUE. 3 1.77541326D-01-2.69198413D-02 *** CCRED WARNING **** COMPLEX VALUE. REDUCED EIGENVALUES real part: Column 1 1 0.14053718 2 0.17754133 3 0.17754133 ==== End of matrix output ==== REDUCED EIGENVALUES imaginary part: Column 1 2 0.02691984 3 -0.02691984 ==== End of matrix output ==== **WARNING CCRED: COMPLEX EIGENVALUES. 2 1.64533635D-01 3.07944587D-02 *** CCRED WARNING **** COMPLEX VALUE. 3 1.64533635D-01-3.07944587D-02 *** CCRED WARNING **** COMPLEX VALUE. REDUCED EIGENVALUES real part: Column 1 1 0.14011198 2 0.16453363 3 0.16453363 ==== End of matrix output ==== REDUCED EIGENVALUES imaginary part: Column 1 2 0.03079446 3 -0.03079446 ==== End of matrix output ==== **WARNING CCRED: COMPLEX EIGENVALUES. 2 1.59059390D-01 3.33098505D-02 *** CCRED WARNING **** COMPLEX VALUE. 3 1.59059390D-01-3.33098505D-02 *** CCRED WARNING **** COMPLEX VALUE. REDUCED EIGENVALUES real part: Column 1 1 0.14049429 2 0.15905939 3 0.15905939 ==== End of matrix output ==== REDUCED EIGENVALUES imaginary part: Column 1 2 0.03330985 3 -0.03330985 ==== End of matrix output ==== **WARNING CCRED: COMPLEX EIGENVALUES. 2 1.58611165D-01 3.19484170D-02 *** CCRED WARNING **** COMPLEX VALUE. 3 1.58611165D-01-3.19484170D-02 *** CCRED WARNING **** COMPLEX VALUE. REDUCED EIGENVALUES real part: Column 1 1 0.14052618 2 0.15861117 3 0.15861117 ==== End of matrix output ==== REDUCED EIGENVALUES imaginary part: Column 1 2 0.03194842 3 -0.03194842 ==== End of matrix output ==== **WARNING CCRED: COMPLEX EIGENVALUES. 2 1.58799086D-01 3.12214348D-02 *** CCRED WARNING **** COMPLEX VALUE. 3 1.58799086D-01-3.12214348D-02 *** CCRED WARNING **** COMPLEX VALUE. REDUCED EIGENVALUES real part: Column 1 1 0.14054704 2 0.15879909 3 0.15879909 ==== End of matrix output ==== REDUCED EIGENVALUES imaginary part: Column 1 2 0.03122143 3 -0.03122143 ==== End of matrix output ==== **WARNING CCRED: COMPLEX EIGENVALUES. 2 1.58783303D-01 3.09276268D-02 *** CCRED WARNING **** COMPLEX VALUE. 3 1.58783303D-01-3.09276268D-02 *** CCRED WARNING **** COMPLEX VALUE. REDUCED EIGENVALUES real part: Column 1 1 0.14053689 2 0.15878330 3 0.15878330 ==== End of matrix output ==== REDUCED EIGENVALUES imaginary part: Column 1 2 0.03092763 3 -0.03092763 ==== End of matrix output ==== **WARNING CCRED: COMPLEX EIGENVALUES. 2 1.58826494D-01 3.08245151D-02 *** CCRED WARNING **** COMPLEX VALUE. 3 1.58826494D-01-3.08245151D-02 *** CCRED WARNING **** COMPLEX VALUE. REDUCED EIGENVALUES real part: Column 1 1 0.14052797 2 0.15882649 3 0.15882649 ==== End of matrix output ==== REDUCED EIGENVALUES imaginary part: Column 1 2 0.03082452 3 -0.03082452 ==== End of matrix output ==== **WARNING CCRED: COMPLEX EIGENVALUES. 2 1.58832476D-01 3.08196853D-02 *** CCRED WARNING **** COMPLEX VALUE. 3 1.58832476D-01-3.08196853D-02 *** CCRED WARNING **** COMPLEX VALUE. REDUCED EIGENVALUES real part: Column 1 1 0.14052797 2 0.15883248 3 0.15883248 ==== End of matrix output ==== REDUCED EIGENVALUES imaginary part: Column 1 2 0.03081969 3 -0.03081969 ==== End of matrix output ==== **WARNING CCRED: COMPLEX EIGENVALUES. 2 1.58851678D-01 3.08079747D-02 *** CCRED WARNING **** COMPLEX VALUE. 3 1.58851678D-01-3.08079747D-02 *** CCRED WARNING **** COMPLEX VALUE. REDUCED EIGENVALUES real part: Column 1 1 0.14052797 2 0.15885168 3 0.15885168 ==== End of matrix output ==== REDUCED EIGENVALUES imaginary part: Column 1 2 0.03080797 3 -0.03080797 ==== End of matrix output ==== **WARNING CCRED: COMPLEX EIGENVALUES. 2 1.58868015D-01 3.08065892D-02 *** CCRED WARNING **** COMPLEX VALUE. 3 1.58868015D-01-3.08065892D-02 *** CCRED WARNING **** COMPLEX VALUE. REDUCED EIGENVALUES real part: Column 1 1 0.14052797 2 0.15886802 3 0.15886802 ==== End of matrix output ==== REDUCED EIGENVALUES imaginary part: Column 1 2 0.03080659 3 -0.03080659 ==== End of matrix output ==== **WARNING CCRED: COMPLEX EIGENVALUES. 2 1.58857128D-01 3.08173535D-02 *** CCRED WARNING **** COMPLEX VALUE. 3 1.58857128D-01-3.08173535D-02 *** CCRED WARNING **** COMPLEX VALUE. REDUCED EIGENVALUES real part: Column 1 1 0.14052797 2 0.15885713 3 0.15885713 ==== End of matrix output ==== REDUCED EIGENVALUES imaginary part: Column 1 2 0.03081735 3 -0.03081735 ==== End of matrix output ==== **WARNING CCRED: COMPLEX EIGENVALUES. 2 1.58905289D-01 3.08378051D-02 *** CCRED WARNING **** COMPLEX VALUE. 3 1.58905289D-01-3.08378051D-02 *** CCRED WARNING **** COMPLEX VALUE. REDUCED EIGENVALUES real part: Column 1 1 0.14052797 2 0.15890529 3 0.15890529 ==== End of matrix output ==== REDUCED EIGENVALUES imaginary part: Column 1 2 0.03083781 3 -0.03083781 ==== End of matrix output ==== **WARNING CCRED: COMPLEX EIGENVALUES. 2 1.58935222D-01 3.08490181D-02 *** CCRED WARNING **** COMPLEX VALUE. 3 1.58935222D-01-3.08490181D-02 *** CCRED WARNING **** COMPLEX VALUE. REDUCED EIGENVALUES real part: Column 1 1 0.14052797 2 0.15893522 3 0.15893522 ==== End of matrix output ==== REDUCED EIGENVALUES imaginary part: Column 1 2 0.03084902 3 -0.03084902 ==== End of matrix output ==== **WARNING CCRED: COMPLEX EIGENVALUES. 2 1.58927239D-01 3.08466780D-02 *** CCRED WARNING **** COMPLEX VALUE. 3 1.58927239D-01-3.08466780D-02 *** CCRED WARNING **** COMPLEX VALUE. REDUCED EIGENVALUES real part: Column 1 1 0.14052797 2 0.15892724 3 0.15892724 ==== End of matrix output ==== REDUCED EIGENVALUES imaginary part: Column 1 2 0.03084668 3 -0.03084668 ==== End of matrix output ==== **WARNING CCRED: COMPLEX EIGENVALUES. 2 1.58949206D-01 3.08466015D-02 *** CCRED WARNING **** COMPLEX VALUE. 3 1.58949206D-01-3.08466015D-02 *** CCRED WARNING **** COMPLEX VALUE. REDUCED EIGENVALUES real part: Column 1 1 0.14052797 2 0.15894921 3 0.15894921 ==== End of matrix output ==== REDUCED EIGENVALUES imaginary part: Column 1 2 0.03084660 3 -0.03084660 ==== End of matrix output ==== **WARNING CCRED: COMPLEX EIGENVALUES. 2 1.58948566D-01 3.08444004D-02 *** CCRED WARNING **** COMPLEX VALUE. 3 1.58948566D-01-3.08444004D-02 *** CCRED WARNING **** COMPLEX VALUE. REDUCED EIGENVALUES real part: Column 1 1 0.14052797 2 0.15894857 3 0.15894857 ==== End of matrix output ==== REDUCED EIGENVALUES imaginary part: Column 1 2 0.03084440 3 -0.03084440 ==== End of matrix output ==== **WARNING CCRED: COMPLEX EIGENVALUES. 2 1.58912312D-01 3.08319800D-02 *** CCRED WARNING **** COMPLEX VALUE. 3 1.58912312D-01-3.08319800D-02 *** CCRED WARNING **** COMPLEX VALUE. REDUCED EIGENVALUES real part: Column 1 1 0.14052797 2 0.15891231 3 0.15891231 ==== End of matrix output ==== REDUCED EIGENVALUES imaginary part: Column 1 2 0.03083198 3 -0.03083198 ==== End of matrix output ==== **WARNING CCRED: COMPLEX EIGENVALUES. 2 1.58850572D-01 3.07772105D-02 *** CCRED WARNING **** COMPLEX VALUE. 3 1.58850572D-01-3.07772105D-02 *** CCRED WARNING **** COMPLEX VALUE. REDUCED EIGENVALUES real part: Column 1 1 0.14052797 2 0.15885057 3 0.15885057 ==== End of matrix output ==== REDUCED EIGENVALUES imaginary part: Column 1 2 0.03077721 3 -0.03077721 ==== End of matrix output ==== **WARNING CCRED: COMPLEX EIGENVALUES. 2 1.58862730D-01 3.07881616D-02 *** CCRED WARNING **** COMPLEX VALUE. 3 1.58862730D-01-3.07881616D-02 *** CCRED WARNING **** COMPLEX VALUE. REDUCED EIGENVALUES real part: Column 1 1 0.14052797 2 0.15886273 3 0.15886273 ==== End of matrix output ==== REDUCED EIGENVALUES imaginary part: Column 1 2 0.03078816 3 -0.03078816 ==== End of matrix output ==== **WARNING CCRED: COMPLEX EIGENVALUES. 2 1.58862234D-01 3.07663291D-02 *** CCRED WARNING **** COMPLEX VALUE. 3 1.58862234D-01-3.07663291D-02 *** CCRED WARNING **** COMPLEX VALUE. REDUCED EIGENVALUES real part: Column 1 1 0.14052797 2 0.15886223 3 0.15886223 ==== End of matrix output ==== REDUCED EIGENVALUES imaginary part: Column 1 2 0.03076633 3 -0.03076633 ==== End of matrix output ==== **WARNING CCRED: COMPLEX EIGENVALUES. 2 1.58862337D-01 3.07607528D-02 *** CCRED WARNING **** COMPLEX VALUE. 3 1.58862337D-01-3.07607528D-02 *** CCRED WARNING **** COMPLEX VALUE. REDUCED EIGENVALUES real part: Column 1 1 0.14052797 2 0.15886234 3 0.15886234 ==== End of matrix output ==== REDUCED EIGENVALUES imaginary part: Column 1 2 0.03076075 3 -0.03076075 ==== End of matrix output ==== **WARNING CCRED: COMPLEX EIGENVALUES. 2 1.58870864D-01 3.07585449D-02 *** CCRED WARNING **** COMPLEX VALUE. 3 1.58870864D-01-3.07585449D-02 *** CCRED WARNING **** COMPLEX VALUE. REDUCED EIGENVALUES real part: Column 1 1 0.14052797 2 0.15887086 3 0.15887086 ==== End of matrix output ==== REDUCED EIGENVALUES imaginary part: Column 1 2 0.03075854 3 -0.03075854 ==== End of matrix output ==== **WARNING CCRED: COMPLEX EIGENVALUES. 2 1.58868703D-01 3.07550412D-02 *** CCRED WARNING **** COMPLEX VALUE. 3 1.58868703D-01-3.07550412D-02 *** CCRED WARNING **** COMPLEX VALUE. REDUCED EIGENVALUES real part: Column 1 1 0.14052797 2 0.15886870 3 0.15886870 ==== End of matrix output ==== REDUCED EIGENVALUES imaginary part: Column 1 2 0.03075504 3 -0.03075504 ==== End of matrix output ==== **WARNING CCRED: COMPLEX EIGENVALUES. 2 1.58863051D-01 3.07442382D-02 *** CCRED WARNING **** COMPLEX VALUE. 3 1.58863051D-01-3.07442382D-02 *** CCRED WARNING **** COMPLEX VALUE. REDUCED EIGENVALUES real part: Column 1 1 0.14052797 2 0.15886305 3 0.15886305 ==== End of matrix output ==== REDUCED EIGENVALUES imaginary part: Column 1 2 0.03074424 3 -0.03074424 ==== End of matrix output ==== **WARNING CCRED: COMPLEX EIGENVALUES. 2 1.58880312D-01 3.07522674D-02 *** CCRED WARNING **** COMPLEX VALUE. 3 1.58880312D-01-3.07522674D-02 *** CCRED WARNING **** COMPLEX VALUE. REDUCED EIGENVALUES real part: Column 1 1 0.14052797 2 0.15888031 3 0.15888031 ==== End of matrix output ==== REDUCED EIGENVALUES imaginary part: Column 1 2 0.03075227 3 -0.03075227 ==== End of matrix output ==== **WARNING CCRED: COMPLEX EIGENVALUES. 2 1.58879780D-01 3.07510601D-02 *** CCRED WARNING **** COMPLEX VALUE. 3 1.58879780D-01-3.07510601D-02 *** CCRED WARNING **** COMPLEX VALUE. REDUCED EIGENVALUES real part: Column 1 1 0.14052797 2 0.15887978 3 0.15887978 ==== End of matrix output ==== REDUCED EIGENVALUES imaginary part: Column 1 2 0.03075106 3 -0.03075106 ==== End of matrix output ==== **WARNING CCRED: COMPLEX EIGENVALUES. 2 1.58879444D-01 3.07505579D-02 *** CCRED WARNING **** COMPLEX VALUE. 3 1.58879444D-01-3.07505579D-02 *** CCRED WARNING **** COMPLEX VALUE. REDUCED EIGENVALUES real part: Column 1 1 0.14052797 2 0.15887944 3 0.15887944 ==== End of matrix output ==== REDUCED EIGENVALUES imaginary part: Column 1 2 0.03075056 3 -0.03075056 ==== End of matrix output ==== **WARNING CCRED: COMPLEX EIGENVALUES. 2 1.58883186D-01 3.07550004D-02 *** CCRED WARNING **** COMPLEX VALUE. 3 1.58883186D-01-3.07550004D-02 *** CCRED WARNING **** COMPLEX VALUE. REDUCED EIGENVALUES real part: Column 1 1 0.14052797 2 0.15888319 3 0.15888319 ==== End of matrix output ==== REDUCED EIGENVALUES imaginary part: Column 1 2 0.03075500 3 -0.03075500 ==== End of matrix output ==== **WARNING CCRED: COMPLEX EIGENVALUES. 2 1.58969111D-01 3.07909046D-02 *** CCRED WARNING **** COMPLEX VALUE. 3 1.58969111D-01-3.07909046D-02 *** CCRED WARNING **** COMPLEX VALUE. REDUCED EIGENVALUES real part: Column 1 1 0.14052797 2 0.15896911 3 0.15896911 ==== End of matrix output ==== REDUCED EIGENVALUES imaginary part: Column 1 2 0.03079090 3 -0.03079090 ==== End of matrix output ==== **WARNING CCRED: COMPLEX EIGENVALUES. 2 1.58956715D-01 3.07900727D-02 *** CCRED WARNING **** COMPLEX VALUE. 3 1.58956715D-01-3.07900727D-02 *** CCRED WARNING **** COMPLEX VALUE. REDUCED EIGENVALUES real part: Column 1 1 0.14052797 2 0.15895671 3 0.15895671 ==== End of matrix output ==== REDUCED EIGENVALUES imaginary part: Column 1 2 0.03079007 3 -0.03079007 ==== End of matrix output ==== **WARNING CCRED: COMPLEX EIGENVALUES. 2 1.58954456D-01 3.07936800D-02 *** CCRED WARNING **** COMPLEX VALUE. 3 1.58954456D-01-3.07936800D-02 *** CCRED WARNING **** COMPLEX VALUE. REDUCED EIGENVALUES real part: Column 1 1 0.14052797 2 0.15895446 3 0.15895446 ==== End of matrix output ==== REDUCED EIGENVALUES imaginary part: Column 1 2 0.03079368 3 -0.03079368 ==== End of matrix output ==== **WARNING CCRED: COMPLEX EIGENVALUES. 2 1.58950874D-01 3.07961819D-02 *** CCRED WARNING **** COMPLEX VALUE. 3 1.58950874D-01-3.07961819D-02 *** CCRED WARNING **** COMPLEX VALUE. REDUCED EIGENVALUES real part: Column 1 1 0.14052797 2 0.15895087 3 0.15895087 ==== End of matrix output ==== REDUCED EIGENVALUES imaginary part: Column 1 2 0.03079618 3 -0.03079618 ==== End of matrix output ==== **WARNING CCRED: COMPLEX EIGENVALUES. 2 1.58949258D-01 3.07958224D-02 *** CCRED WARNING **** COMPLEX VALUE. 3 1.58949258D-01-3.07958224D-02 *** CCRED WARNING **** COMPLEX VALUE. REDUCED EIGENVALUES real part: Column 1 1 0.14052797 2 0.15894926 3 0.15894926 ==== End of matrix output ==== REDUCED EIGENVALUES imaginary part: Column 1 2 0.03079582 3 -0.03079582 ==== End of matrix output ==== **WARNING CCRED: COMPLEX EIGENVALUES. 2 1.58948427D-01 3.07980820D-02 *** CCRED WARNING **** COMPLEX VALUE. 3 1.58948427D-01-3.07980820D-02 *** CCRED WARNING **** COMPLEX VALUE. REDUCED EIGENVALUES real part: Column 1 1 0.14052797 2 0.15894843 3 0.15894843 ==== End of matrix output ==== REDUCED EIGENVALUES imaginary part: Column 1 2 0.03079808 3 -0.03079808 ==== End of matrix output ==== **WARNING CCRED: COMPLEX EIGENVALUES. 2 1.58944061D-01 3.07966151D-02 *** CCRED WARNING **** COMPLEX VALUE. 3 1.58944061D-01-3.07966151D-02 *** CCRED WARNING **** COMPLEX VALUE. REDUCED EIGENVALUES real part: Column 1 1 0.14052797 2 0.15894406 3 0.15894406 ==== End of matrix output ==== REDUCED EIGENVALUES imaginary part: Column 1 2 0.03079662 3 -0.03079662 ==== End of matrix output ==== **WARNING CCRED: COMPLEX EIGENVALUES. 2 1.58937995D-01 3.07977455D-02 *** CCRED WARNING **** COMPLEX VALUE. 3 1.58937995D-01-3.07977455D-02 *** CCRED WARNING **** COMPLEX VALUE. REDUCED EIGENVALUES real part: Column 1 1 0.14052797 2 0.15893799 3 0.15893799 ==== End of matrix output ==== REDUCED EIGENVALUES imaginary part: Column 1 2 0.03079775 3 -0.03079775 ==== End of matrix output ==== **WARNING CCRED: COMPLEX EIGENVALUES. 2 1.58938794D-01 3.07922182D-02 *** CCRED WARNING **** COMPLEX VALUE. 3 1.58938794D-01-3.07922182D-02 *** CCRED WARNING **** COMPLEX VALUE. REDUCED EIGENVALUES real part: Column 1 1 0.14052797 2 0.15893879 3 0.15893879 ==== End of matrix output ==== REDUCED EIGENVALUES imaginary part: Column 1 2 0.03079222 3 -0.03079222 ==== 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 15:04:17 2019 Host name : nazare079.cluster Reason: *** CCEQ_SOL-MAX. MICROITERATIONS REACHED Total CPU time used in DALTON: 1 hour 41 minutes 33 seconds Total wall time used in DALTON: 10 minutes 12 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 ========================