************************************************************************ *************** 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 14:38:03 2019 Host name : nazare079.cluster * Work memory size : 6400000000 = 47.684 gigabytes. * Directories for basis set searches: 1) /home/CEISAM/jacquemin-d/TITOU/CO/DZ 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-pVDZ 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 3.300 ******************************************************************* *********** 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-pVDZ" 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-pVDZ" 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 1.41454261 Isotope 1 6 : 0.00000000 0.00000000 -1.88545739 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-pVDZ" from the basis set library. label atoms charge prim cont basis ---------------------------------------------------------------------- C 1 6.0000 27 15 [9s4p1d|3s2p1d] O 1 8.0000 27 15 [9s4p1d|3s2p1d] ---------------------------------------------------------------------- total: 2 14.0000 54 30 ---------------------------------------------------------------------- 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 -1.8854573947 O : 4 x 0.0000000000 5 y 0.0000000000 6 z 1.4145426053 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 : 1.746285 0.000000 Max interatomic separation is 1.7463 Angstrom ( 3.3000 Bohr) between atoms 2 and 1, "O " and "C ". Min YX interatomic separation is 1.7463 Angstrom ( 3.3000 Bohr) Bond distances (Angstrom): -------------------------- atom 1 atom 2 distance ------ ------ -------- bond distance: O C 1.746285 Principal moments of inertia (u*A**2) and principal axes -------------------------------------------------------- IA 0.000000 0.000000 0.000000 1.000000 IB 20.908081 0.000000 1.000000 0.000000 IC 20.908081 1.000000 0.000000 0.000000 Rotational constants -------------------- @ The molecule is linear. B = 24171.47 MHz ( 0.806273 cm-1) @ Nuclear repulsion energy : 14.545454545455 Hartree Symmetry Orbitals ----------------- Number of orbitals in each symmetry: 16 6 6 2 Symmetry A1 ( 1) 1 C s 1 2 C s 2 3 C s 3 4 C pz 6 5 C pz 9 6 C dxx 10 7 C dyy 13 8 C dzz 15 9 O s 16 10 O s 17 11 O s 18 12 O pz 21 13 O pz 24 14 O dxx 25 15 O dyy 28 16 O dzz 30 Symmetry B1 ( 2) 17 C px 4 18 C px 7 19 C dxz 12 20 O px 19 21 O px 22 22 O dxz 27 Symmetry B2 ( 3) 23 C py 5 24 C py 8 25 C dyz 14 26 O py 20 27 O py 23 28 O dyz 29 Symmetry A2 ( 4) 29 C dxy 11 30 O dxy 26 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 0.00359647 0.00914133 0.03049218 Threshold for neglecting two-electron integrals: 1.00D-12 HERMIT - Number of two-electron integrals written: 28697 ( 26.5% ) HERMIT - Megabytes written: 0.330 Total CPU time used in HERMIT: 0.09 seconds Total wall time used in HERMIT: 0.10 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 -20.681446 -11.339105 -1.351310 -0.799255 -0.539995 -0.293788 Huckel EWMO eigenvalues for symmetry : 2 -0.641560 -0.381540 Huckel EWMO eigenvalues for symmetry : 3 -0.641560 -0.381540 ********************************************************************** *SIRIUS* a direct, restricted step, second order MCSCF program * ********************************************************************** Date and time (Linux) : Wed Oct 9 14:38:03 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 30 | 16 6 6 2 @ Number of basis functions 30 | 16 6 6 2 ** 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 ) @ 1 -112.121314124 2.11D+00 -1.12D+02 5 1 1 0 Virial theorem: -V/T = 1.992942 @ MULPOP C 1.06; O -1.06; 1 Level shift: doubly occupied orbital energies shifted by -2.00D-01 ----------------------------------------------------------------------------- @ 2 -111.778175646 3.49D+00 3.43D-01 5 1 1 0 Virial theorem: -V/T = 2.025793 @ MULPOP C -0.85; O 0.85; 2 Level shift: doubly occupied orbital energies shifted by -2.00D-01 ----------------------------------------------------------------------------- @ 3 -112.363329555 8.07D-01 -5.85D-01 5 1 1 0 Virial theorem: -V/T = 2.014863 @ MULPOP C 0.09; O -0.09; 3 Level shift: doubly occupied orbital energies shifted by -5.00D-02 ----------------------------------------------------------------------------- @ 4 -112.405234776 1.00D-01 -4.19D-02 5 1 1 0 Virial theorem: -V/T = 2.009578 @ MULPOP C 0.42; O -0.42; 4 Level shift: doubly occupied orbital energies shifted by -1.25D-02 ----------------------------------------------------------------------------- @ 5 -112.409073487 1.01D-01 -3.84D-03 5 1 1 0 Info: SCF gradient has been lower than now, therefore 1 old iterations are removed from DIIS. Virial theorem: -V/T = 2.009178 @ MULPOP C 0.45; O -0.45; 5 Level shift: doubly occupied orbital energies shifted by -1.25D-02 ----------------------------------------------------------------------------- @ 6 -112.411752472 7.61D-02 -2.68D-03 5 1 1 0 Virial theorem: -V/T = 2.009153 @ MULPOP C 0.45; O -0.45; 6 Level shift: doubly occupied orbital energies shifted by -1.25D-02 ----------------------------------------------------------------------------- @ 7 -112.417054560 4.68D-02 -5.30D-03 5 1 1 0 Virial theorem: -V/T = 2.008284 @ MULPOP C 0.41; O -0.41; 7 Level shift: doubly occupied orbital energies shifted by -1.25D-02 ----------------------------------------------------------------------------- @ 8 -112.417182783 8.02D-03 -1.28D-04 5 1 1 0 Virial theorem: -V/T = 2.008192 @ MULPOP C 0.43; O -0.43; ----------------------------------------------------------------------------- @ 9 -112.417223502 5.06D-03 -4.07D-05 5 1 1 0 Virial theorem: -V/T = 2.008027 @ MULPOP C 0.43; O -0.43; ----------------------------------------------------------------------------- @ 10 -112.417226559 2.47D-04 -3.06D-06 5 1 1 0 Virial theorem: -V/T = 2.008037 @ MULPOP C 0.43; O -0.43; ----------------------------------------------------------------------------- @ 11 -112.417226555 3.12D-04 3.87D-09 5 1 1 0 Virial theorem: -V/T = 2.008036 @ MULPOP C 0.43; O -0.43; ----------------------------------------------------------------------------- @ 12 -112.417226566 5.15D-05 -1.12D-08 5 1 1 0 Virial theorem: -V/T = 2.008035 @ MULPOP C 0.43; O -0.43; ----------------------------------------------------------------------------- @ 13 -112.417226566 4.24D-06 -3.59D-10 5 1 1 0 Virial theorem: -V/T = 2.008035 @ MULPOP C 0.43; O -0.43; ----------------------------------------------------------------------------- @ 14 -112.417226566 1.12D-06 -2.27D-12 5 1 1 0 Virial theorem: -V/T = 2.008035 @ MULPOP C 0.43; O -0.43; ----------------------------------------------------------------------------- @ 15 -112.417226566 2.81D-07 -8.53D-14 5 1 1 0 @ *** DIIS converged in 15 iterations ! @ Converged SCF energy, gradient: -112.417226566199 2.81D-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 -20.62266350 -11.52786385 -1.22528317 -0.80463777 -0.48334429 0.17726047 0.58275084 0.63162623 1.24070117 1.30624603 1.53187032 1.86730523 2.45365260 2.98235553 3.39367303 5.80668270 2 B1 -0.46795865 -0.01032613 0.64478538 1.18127187 1.43116356 3.04296558 3 B2 -0.46795865 -0.01032613 0.64478538 1.18127187 1.43116356 3.04296558 4 A2 1.30624603 2.98235553 E(LUMO) : -0.01032613 au (symmetry 2) - E(HOMO) : -0.46795865 au (symmetry 2) ------------------------------------------ gap : 0.45763252 au --- Writing SIRIFC interface file CPU and wall time for SCF : 0.043 0.011 .-----------------------------------. | --- Final results from SIRIUS --- | `-----------------------------------' @ Spin multiplicity: 1 @ Spatial symmetry: 1 ( irrep A1 in C2v ) @ Total charge of molecule: 0 @ Final HF energy: -112.417226566199 @ Nuclear repulsion: 14.545454545455 @ Electronic energy: -126.962681111653 @ Final gradient norm: 0.000000280682 Date and time (Linux) : Wed Oct 9 14:38:03 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 -0.0001 0.9997 -0.0005 -0.0246 0.0010 -0.0152 -0.4441 2 C :s -0.0002 -0.0005 0.2289 -1.0520 0.1668 -0.3851 -1.9015 3 C :s 0.0010 0.0026 -0.0455 0.1416 0.0764 -0.1297 2.5556 4 C :pz 0.0003 0.0016 0.1199 0.0564 -0.7694 -0.6383 0.9959 5 C :pz 0.0006 -0.0012 -0.0281 0.0113 0.0723 -0.3663 -1.2012 6 C :dxx -0.0001 -0.0009 -0.0034 -0.0001 0.0021 -0.0138 -0.1249 7 C :dyy -0.0001 -0.0009 -0.0034 -0.0001 0.0021 -0.0138 -0.1249 8 C :dzz 0.0001 -0.0004 0.0108 -0.0075 -0.0268 0.0203 -0.1523 9 O :s 1.0003 -0.0000 -0.0048 0.0030 0.0009 -0.0152 -0.0342 10 O :s 0.0020 0.0002 0.9192 0.3054 0.1739 0.1922 -0.1521 11 O :s -0.0007 0.0001 0.0048 0.0379 0.0874 0.3449 0.2679 12 O :pz -0.0014 -0.0004 -0.0374 0.2054 0.5424 -0.6808 0.1439 13 O :pz 0.0016 0.0003 -0.0037 -0.0053 0.0269 -0.3148 -0.0930 14 O :dxx -0.0005 0.0000 -0.0027 0.0010 0.0013 -0.0053 -0.0127 15 O :dyy -0.0005 0.0000 -0.0027 0.0010 0.0013 -0.0053 -0.0127 16 O :dzz -0.0008 -0.0001 0.0016 -0.0087 -0.0145 -0.0084 -0.0082 Orbital 8 9 10 11 12 13 14 1 C :s -0.4675 0.0390 0.0000 0.0612 0.2672 0.1535 0.0000 2 C :s -1.9175 0.1588 0.0000 0.2018 1.1097 2.4758 0.0000 3 C :s 2.8532 -0.0327 -0.0000 -0.2086 -1.8667 0.4222 -0.0000 4 C :pz -1.0118 0.2109 0.0000 0.3657 -0.1036 0.0359 0.0000 5 C :pz 1.6853 -0.0671 -0.0000 -0.2660 -0.9939 0.2400 -0.0000 6 C :dxx -0.1077 -0.1011 -0.4997 0.2523 0.1787 -0.7945 0.0172 7 C :dyy -0.1077 -0.1011 0.4997 0.2523 0.1787 -0.7945 -0.0172 8 C :dzz -0.1426 0.2613 -0.0000 -0.3421 -0.5088 -0.6302 0.0000 9 O :s 0.0254 -0.2829 0.0000 0.1879 -0.6173 0.1418 0.0000 10 O :s -0.0701 -1.3193 0.0000 0.8972 -2.3465 0.6239 0.0000 11 O :s -0.6783 1.5597 -0.0000 -0.9791 4.0088 -0.9840 -0.0000 12 O :pz -0.2225 -0.9790 -0.0000 -1.0092 0.3515 -0.1562 -0.0000 13 O :pz 0.5138 1.3885 -0.0000 1.0589 -1.3088 0.2827 0.0000 14 O :dxx 0.0185 -0.0882 -0.0107 0.0433 -0.0815 0.0536 -0.4999 15 O :dyy 0.0185 -0.0882 0.0107 0.0433 -0.0815 0.0536 0.4999 16 O :dzz -0.0246 -0.0500 0.0000 0.0317 -0.2709 -0.0830 0.0000 Orbital 15 1 C :s -0.1256 2 C :s -0.9173 3 C :s 0.5589 4 C :pz 0.2799 5 C :pz 0.2863 6 C :dxx 0.0867 7 C :dyy 0.0867 8 C :dzz 0.5138 9 O :s 0.2287 10 O :s 0.8881 11 O :s -1.4075 12 O :pz -0.1590 13 O :pz 0.6709 14 O :dxx 0.3020 15 O :dyy 0.3020 16 O :dzz -0.5727 Molecular orbitals for symmetry species 2 (B1 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 1 C :px -0.2458 -0.7994 -1.5569 0.0224 -0.1053 -0.0168 2 C :px -0.0407 -0.2072 1.7840 -0.1730 0.2771 0.1110 3 C :dxz -0.0298 0.0088 -0.0298 0.5361 0.8509 0.2114 4 O :px -0.8676 0.3560 -0.0920 -1.1522 0.8121 0.0750 5 O :px -0.0593 0.0805 -0.0566 1.3161 -1.1846 -0.1367 6 O :dxz 0.0138 0.0065 0.0040 -0.0363 -0.1030 1.0011 Molecular orbitals for symmetry species 3 (B2 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 1 C :py -0.2458 -0.7994 -1.5569 0.0224 -0.1053 -0.0168 2 C :py -0.0407 -0.2072 1.7840 -0.1730 0.2771 0.1110 3 C :dyz -0.0298 0.0088 -0.0298 0.5361 0.8509 0.2114 4 O :py -0.8676 0.3560 -0.0920 -1.1522 0.8121 0.0750 5 O :py -0.0593 0.0805 -0.0566 1.3161 -1.1846 -0.1367 6 O :dyz 0.0138 0.0065 0.0040 -0.0363 -0.1030 1.0011 Molecular orbitals for symmetry species 4 (A2 ) ------------------------------------------------ Orbital 1 2 1 C :dxy -0.9995 -0.0343 2 O :dxy -0.0213 0.9999 Total CPU time used in SIRIUS : 0.07 seconds Total wall time used in SIRIUS : 0.02 seconds Date and time (Linux) : Wed Oct 9 14:38:03 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 : 65 Number of t2 amplitudes : 3837 Total number of amplitudes in ccsd : 3902 Iter. 1: Coupled cluster MP2 energy : -112.7742644630352373 Iter. 1: Coupled cluster CC2 energy : -112.7670831024605604 Iter. 2: Coupled cluster CC2 energy : -112.8165947626980170 Iter. 3: Coupled cluster CC2 energy : -112.8711069905908602 Iter. 4: Coupled cluster CC2 energy : -112.9615165487763875 Iter. 5: Coupled cluster CC2 energy : -112.8446603085413926 Iter. 6: Coupled cluster CC2 energy : -112.9303012544458511 Iter. 7: Coupled cluster CC2 energy : -112.9422100134030842 Iter. 8: Coupled cluster CC2 energy : -112.9441168583968391 Iter. 9: Coupled cluster CC2 energy : -112.9427705872895160 Iter. 10: Coupled cluster CC2 energy : -112.9430861225679621 Iter. 11: Coupled cluster CC2 energy : -112.9427586398412302 Iter. 12: Coupled cluster CC2 energy : -112.9426331662846223 Iter. 13: Coupled cluster CC2 energy : -112.9426116563722360 Iter. 14: Coupled cluster CC2 energy : -112.9425952407982976 Iter. 15: Coupled cluster CC2 energy : -112.9425943120682518 Iter. 16: Coupled cluster CC2 energy : -112.9425936744446091 Iter. 17: Coupled cluster CC2 energy : -112.9425937580594450 Iter. 18: Coupled cluster CC2 energy : -112.9425935186501135 Iter. 19: Coupled cluster CC2 energy : -112.9425935760933726 Iter. 20: Coupled cluster CC2 energy : -112.9425934919321577 Iter. 21: Coupled cluster CC2 energy : -112.9425934594233070 Iter. 22: Coupled cluster CC2 energy : -112.9425934493737174 Iter. 23: Coupled cluster CC2 energy : -112.9425934469962982 CC2 energy converged to within 0.10D-07 is -112.942593446996 Final 2-norm of the CC vector function: 2.63723047D-08 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -112.4172265662 Total MP2 energy: -112.7742644630 Total CC2 energy: -112.9425934470 +--------------------------------------------+ ! 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: 3902 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 56 Start vector guessed from diagonal ... selected element no. 61 Start vector guessed from diagonal ... selected element no. 45 SYMMETRY CLASS NR. 1 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2004594050 5.4547778890 2 0.2154069653 5.8615216950 3 0.4385075114 11.9323963719 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -112.742134041956547 @@ 1 2 -112.727186481668411 @@ 1 3 -112.504085935585749 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.4548 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 78.7316 % Double Excitation Contribution : 21.2684 % ||T1||/||T2|| : 1.9240 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 | 45 | | -0.181086 | | 2 2 | 1 1 | 56 | | 0.605685 | | 3 3 | 1 1 | 61 | | 0.605685 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 1 1 1 1 | 56 56 | 1596 | -0.176133 | | 3 2 3 2 | 1 1 1 1 | 61 56 | 1886 | -0.296136 | | 3 3 3 3 | 1 1 1 1 | 61 61 | 1891 | -0.176133 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9572 Printed all single excitations greater than 0.177462 Printed all double excitations greater than 0.092235 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.8615 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 87.6148 % Double Excitation Contribution : 12.3852 % ||T1||/||T2|| : 2.6597 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 | 56 | | 0.655911 | | 3 3 | 1 1 | 61 | | -0.655911 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 1 1 5 | 56 45 | 1585 | -0.078091 | | 3 1 3 1 | 1 1 1 5 | 61 45 | 1875 | 0.078091 | | 2 2 2 2 | 1 1 1 1 | 56 56 | 1596 | -0.185549 | | 2 2 2 2 | 2 1 1 1 | 57 56 | 1652 | -0.084935 | | 3 3 3 3 | 1 1 1 1 | 61 61 | 1891 | 0.185549 | | 3 3 3 3 | 2 1 1 1 | 62 61 | 1952 | 0.084935 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9777 Printed all single excitations greater than 0.187206 Printed all double excitations greater than 0.070385 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 11.9324 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 84.4498 % Double Excitation Contribution : 15.5502 % ||T1||/||T2|| : 2.3304 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 | 34 | | -0.381901 | | 1 1 | 1 5 | 45 | | 0.779422 | | 2 2 | 1 1 | 56 | | 0.184403 | | 3 3 | 1 1 | 61 | | 0.184403 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 5 4 | 45 34 | 1024 | -0.136367 | | 2 1 2 1 | 1 1 1 4 | 56 34 | 1574 | -0.176870 | | 3 1 3 1 | 1 1 1 4 | 61 34 | 1864 | -0.176870 | | 2 2 2 2 | 1 1 1 1 | 56 56 | 1596 | -0.082246 | | 3 2 3 2 | 1 1 1 1 | 61 56 | 1886 | -0.138476 | | 3 3 3 3 | 1 1 1 1 | 61 61 | 1891 | -0.082246 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9671 Printed all single excitations greater than 0.183793 Printed all double excitations greater than 0.078867 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 7739 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 56 Start vector guessed from diagonal ... selected element no. 61 Start vector guessed from diagonal ... selected element no. 45 SYMMETRY CLASS NR. 1 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1440610604 3.9201008636 2 0.1754136044 4.7732469849 3 0.3036322488 8.2622537808 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -112.798532386619968 @@ 1 2 -112.767179842600598 @@ 1 3 -112.638961198190742 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.9201 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8578 % Double Excitation Contribution (+/-): 2.4180 % / 0.7242 % ||T1||/||T2|| : 5.5520 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 | 56 | | 0.686264 | | 3 3 | 1 1 | 61 | | 0.686264 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 1 1 5 | 56 45 | (+) 1585 | -0.036436 | | 3 1 3 1 | 1 1 1 5 | 61 45 | (+) 1875 | -0.036436 | | 3 2 3 2 | 1 1 1 1 | 61 56 | (+) 1886 | -0.129157 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9804 Printed all single excitations greater than 0.196833 Printed all double excitations greater than 0.035452 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 4.7732 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.0786 % Double Excitation Contribution (+/-): 0.5065 % / 3.4149 % ||T1||/||T2|| : 4.9499 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 | 56 | | 0.686949 | | 3 3 | 1 1 | 61 | | -0.686949 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 61 56 | (-) 1886 | -0.151162 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9832 Printed all single excitations greater than 0.196039 Printed all double excitations greater than 0.039605 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.2623 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.2009 % Double Excitation Contribution (+/-): 1.0242 % / 1.7749 % ||T1||/||T2|| : 5.8928 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 | 34 | | -0.230081 | | 1 1 | 1 5 | 45 | | 0.937119 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 1 1 4 | 56 34 | (+) 1574 | -0.055173 | | 2 1 2 1 | 1 1 1 4 | 56 34 | (-) 1574 | -0.069257 | | 3 1 3 1 | 1 1 1 4 | 61 34 | (+) 1864 | -0.055173 | | 3 1 3 1 | 1 1 1 4 | 61 34 | (-) 1864 | -0.069257 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9730 Printed all single excitations greater than 0.197181 Printed all double excitations greater than 0.033461 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 3268 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 21 Start vector guessed from diagonal ... selected element no. 26 Start vector guessed from diagonal ... selected element no. 16 SYMMETRY CLASS NR. 2 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2318564538 6.3091350450 2 0.3671355439 9.9902663433 3 0.4454309844 12.1207936553 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -112.710736993228295 @@ 2 2 -112.575457903054627 @@ 2 3 -112.497162462604862 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.3091 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.0471 % Double Excitation Contribution : 10.9529 % ||T1||/||T2|| : 2.8513 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 | 21 | | 0.930542 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 6 1 3 | 5 28 | 1031 | -0.157040 | | 2 1 1 1 | 5 6 2 3 | 10 28 | 1036 | -0.132654 | | 1 1 2 1 | 7 5 1 3 | 32 27 | 1020 | -0.093240 | | 1 1 2 1 | 1 3 1 4 | 26 36 | 1356 | -0.102651 | | 1 1 2 1 | 6 3 1 4 | 31 36 | 1361 | -0.090089 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9672 Printed all single excitations greater than 0.188730 Printed all double excitations greater than 0.066190 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.9903 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.9109 % Double Excitation Contribution : 9.0891 % ||T1||/||T2|| : 3.1626 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 | 26 | | 0.942891 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 4 1 2 5 | 9 45 | 1681 | -0.168623 | | 2 1 1 1 | 4 1 3 5 | 14 45 | 1686 | -0.135203 | | 1 1 2 1 | 11 11 1 4 | 36 44 | 1670 | -0.071521 | | 1 1 2 1 | 5 9 1 5 | 30 53 | 2006 | 0.062377 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9720 Printed all single excitations greater than 0.190694 Printed all double excitations greater than 0.060296 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.1208 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 71.0423 % Double Excitation Contribution : 28.9577 % ||T1||/||T2|| : 1.5663 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 | 26 | | 0.238298 | | 2 1 | 1 4 | 16 | | 0.785475 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 6 1 3 | 5 28 | 1031 | 0.184676 | | 2 1 1 1 | 5 6 2 3 | 10 28 | 1036 | 0.135159 | | 2 1 1 1 | 5 3 3 4 | 15 36 | 1345 | -0.137335 | | 1 1 2 1 | 1 3 1 4 | 26 36 | 1356 | -0.291324 | | 1 1 2 1 | 6 3 1 4 | 31 36 | 1361 | -0.247980 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9441 Printed all single excitations greater than 0.168573 Printed all double excitations greater than 0.107625 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 6498 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 21 Start vector guessed from diagonal ... selected element no. 26 Start vector guessed from diagonal ... selected element no. 16 SYMMETRY CLASS NR. 2 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1896525649 5.1607088096 2 0.3229547751 8.7880464666 3 0.3525949091 9.5945955432 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -112.752940882105761 @@ 2 2 -112.619638671936642 @@ 2 3 -112.589998537850747 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.1607 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.1308 % Double Excitation Contribution (+/-): 0.8263 % / 2.0429 % ||T1||/||T2|| : 5.8183 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 | 16 | | -0.251341 | | 2 1 | 1 5 | 21 | | 0.940354 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 6 1 3 | 5 28 | (-) 1031 | 0.052988 | | 2 1 1 1 | 5 6 2 3 | 10 28 | (+) 1036 | -0.054195 | | 2 1 1 1 | 5 6 2 3 | 10 28 | (-) 1036 | 0.070883 | | 2 1 1 1 | 4 3 1 4 | 4 36 | (+) 1334 | 0.034761 | | 2 1 1 1 | 5 5 3 4 | 15 38 | (-) 1421 | 0.034122 | | 1 1 2 1 | 7 5 1 3 | 32 27 | (-) 1020 | 0.036870 | | 1 1 2 1 | 1 3 1 4 | 26 36 | (-) 1356 | 0.036008 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9814 Printed all single excitations greater than 0.197110 Printed all double excitations greater than 0.033877 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.7880 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.1200 % Double Excitation Contribution (+/-): 0.6418 % / 2.2382 % ||T1||/||T2|| : 5.8071 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 | 26 | | 0.926234 | | 2 1 | 1 4 | 16 | | 0.298843 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 4 1 2 5 | 9 45 | (-) 1681 | 0.079928 | | 2 1 1 1 | 4 1 3 5 | 14 45 | (+) 1686 | -0.054390 | | 2 1 1 1 | 4 1 3 5 | 14 45 | (-) 1686 | 0.061765 | | 1 1 2 1 | 1 3 1 4 | 26 36 | (-) 1356 | 0.036573 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9807 Printed all single excitations greater than 0.197099 Printed all double excitations greater than 0.033941 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.5946 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.1533 % Double Excitation Contribution (+/-): 1.1850 % / 3.6617 % ||T1||/||T2|| : 4.4309 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 | 26 | | 0.686591 | | 2 1 | 1 4 | 16 | | -0.650759 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 3 3 4 | 15 36 | (-) 1345 | -0.061457 | | 2 1 1 1 | 4 1 2 5 | 9 45 | (-) 1681 | 0.044447 | | 2 1 1 1 | 4 1 3 5 | 14 45 | (-) 1686 | 0.046242 | | 1 1 2 1 | 1 3 1 4 | 26 36 | (-) 1356 | -0.067995 | | 1 1 2 1 | 6 3 1 4 | 31 36 | (+) 1361 | 0.076447 | | 1 1 2 1 | 6 3 1 4 | 31 36 | (-) 1361 | -0.095861 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9604 Printed all single excitations greater than 0.195093 Printed all double excitations greater than 0.044030 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 3268 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 21 Start vector guessed from diagonal ... selected element no. 28 Start vector guessed from diagonal ... selected element no. 16 SYMMETRY CLASS NR. 3 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2318564538 6.3091350450 2 0.3671355439 9.9902663433 3 0.4454309844 12.1207936553 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -112.710736993228309 @@ 3 2 -112.575457903054627 @@ 3 3 -112.497162462604862 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.3091 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.0471 % Double Excitation Contribution : 10.9529 % ||T1||/||T2|| : 2.8513 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 | 21 | | 0.930542 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 6 1 3 | 5 28 | 1031 | -0.132654 | | 3 1 1 1 | 5 6 2 3 | 10 28 | 1036 | -0.157040 | | 4 1 2 1 | 1 3 1 4 | 26 36 | 1356 | -0.090089 | | 1 1 3 1 | 5 5 1 3 | 32 27 | 1020 | -0.093240 | | 1 1 3 1 | 4 3 1 4 | 31 36 | 1361 | -0.102651 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9672 Printed all single excitations greater than 0.188730 Printed all double excitations greater than 0.066190 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.9903 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.9109 % Double Excitation Contribution : 9.0891 % ||T1||/||T2|| : 3.1626 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 | 28 | | 0.942891 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 4 4 3 5 | 14 48 | 1800 | -0.071521 | | 3 1 1 1 | 5 4 5 5 | 25 48 | 1811 | -0.135203 | | 1 1 3 1 | 3 4 1 5 | 30 48 | 1816 | -0.168623 | | 3 2 1 2 | 3 2 3 1 | 13 57 | 2141 | 0.062377 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9720 Printed all single excitations greater than 0.190694 Printed all double excitations greater than 0.060296 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.1208 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 71.0423 % Double Excitation Contribution : 28.9577 % ||T1||/||T2|| : 1.5663 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 | 28 | | 0.238298 | | 3 1 | 1 4 | 16 | | 0.785475 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 6 1 3 | 5 28 | 1031 | 0.135159 | | 3 1 1 1 | 5 6 2 3 | 10 28 | 1036 | 0.184676 | | 3 1 1 1 | 5 3 3 4 | 15 36 | 1345 | -0.137335 | | 4 1 2 1 | 1 3 1 4 | 26 36 | 1356 | -0.247980 | | 1 1 3 1 | 4 3 1 4 | 31 36 | 1361 | -0.291324 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9441 Printed all single excitations greater than 0.168573 Printed all double excitations greater than 0.107625 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 6498 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 21 Start vector guessed from diagonal ... selected element no. 28 Start vector guessed from diagonal ... selected element no. 16 SYMMETRY CLASS NR. 3 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1896525649 5.1607088096 2 0.3229547751 8.7880464666 3 0.3525949091 9.5945955432 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -112.752940882105761 @@ 3 2 -112.619638671936642 @@ 3 3 -112.589998537850747 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.1607 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.1308 % Double Excitation Contribution (+/-): 0.8263 % / 2.0429 % ||T1||/||T2|| : 5.8183 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 | 16 | | -0.251341 | | 3 1 | 1 5 | 21 | | 0.940354 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 6 1 3 | 5 28 | (-) 1031 | 0.070883 | | 3 1 1 1 | 5 6 2 3 | 10 28 | (-) 1036 | 0.052988 | | 3 1 1 1 | 4 3 1 4 | 4 36 | (+) 1334 | 0.034761 | | 3 1 1 1 | 5 5 4 4 | 20 38 | (-) 1426 | 0.034122 | | 1 1 3 1 | 5 5 1 3 | 32 27 | (-) 1020 | 0.036870 | | 1 1 3 1 | 4 3 1 4 | 31 36 | (-) 1361 | 0.036008 | | 2 2 3 1 | 1 5 1 4 | 16 20 | (+) 2866 | 0.054195 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9814 Printed all single excitations greater than 0.197110 Printed all double excitations greater than 0.033877 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.7880 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.1200 % Double Excitation Contribution (+/-): 0.6418 % / 2.2382 % ||T1||/||T2|| : 5.8071 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 | 28 | | 0.926234 | | 3 1 | 1 4 | 16 | | 0.298843 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 4 5 5 | 25 48 | (-) 1811 | 0.061765 | | 1 1 3 1 | 4 3 1 4 | 31 36 | (-) 1361 | 0.036573 | | 1 1 3 1 | 3 4 1 5 | 30 48 | (-) 1816 | 0.079928 | | 2 1 3 2 | 1 5 1 1 | 16 30 | (+) 3066 | 0.054390 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9807 Printed all single excitations greater than 0.197099 Printed all double excitations greater than 0.033941 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.5946 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.1533 % Double Excitation Contribution (+/-): 1.1850 % / 3.6617 % ||T1||/||T2|| : 4.4309 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 | 28 | | 0.686591 | | 3 1 | 1 4 | 16 | | -0.650759 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 3 3 4 | 15 36 | (-) 1345 | -0.061457 | | 3 1 1 1 | 5 4 5 5 | 25 48 | (-) 1811 | 0.046242 | | 4 1 2 1 | 1 3 1 4 | 26 36 | (-) 1356 | -0.095861 | | 1 1 3 1 | 4 3 1 4 | 31 36 | (-) 1361 | -0.067995 | | 1 1 3 1 | 3 4 1 5 | 30 48 | (-) 1816 | 0.044447 | | 4 2 1 1 | 1 1 1 5 | 1 21 | (+) 2871 | -0.076447 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9604 Printed all single excitations greater than 0.195093 Printed all double excitations greater than 0.044030 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 2764 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 11 Start vector guessed from diagonal ... selected element no. 16 Start vector guessed from diagonal ... selected element no.*** SYMMETRY CLASS NR. 4 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2004965095 5.4557875535 2 0.2154069844 5.8615222136 3 0.7293419338 19.8464035803 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -112.742096937470194 @@ 4 2 -112.727186462611201 @@ 4 3 -112.213251513225160 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.4558 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 84.7971 % Double Excitation Contribution : 15.2029 % ||T1||/||T2|| : 2.3617 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 | 16 | | 0.645420 | | 3 2 | 1 1 | 11 | | -0.645326 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 3 3 4 | 6 36 | 2150 | 0.163053 | | 3 1 2 1 | 1 3 1 4 | 11 36 | 2155 | 0.163055 | | 3 1 2 1 | 1 8 1 5 | 11 52 | 2475 | -0.163081 | | 2 1 3 1 | 1 8 1 5 | 16 52 | 2480 | -0.163079 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9692 Printed all single excitations greater than 0.184171 Printed all double excitations greater than 0.077982 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.8615 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 81.3632 % Double Excitation Contribution : 18.6368 % ||T1||/||T2|| : 2.0894 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 | 16 | | 0.632078 | | 3 2 | 1 1 | 11 | | 0.632076 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 3 3 4 | 6 36 | 2150 | -0.185771 | | 3 1 2 1 | 1 3 1 4 | 11 36 | 2155 | -0.171839 | | 3 1 2 1 | 1 8 1 5 | 11 52 | 2475 | -0.171840 | | 2 1 3 1 | 1 8 1 5 | 16 52 | 2480 | -0.185772 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9629 Printed all single excitations greater than 0.180403 Printed all double excitations greater than 0.086341 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.8464 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 73.1227 % Double Excitation Contribution : 26.8773 % ||T1||/||T2|| : 1.6494 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 | 16 | | 0.188734 | | 2 3 | 2 1 | 17 | | -0.573431 | | 3 2 | 1 1 | 11 | | 0.188623 | | 3 2 | 2 1 | 12 | | -0.573054 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 1 3 1 4 | 11 36 | 2155 | 0.115180 | | 3 1 2 1 | 1 6 1 4 | 11 39 | 2215 | 0.208816 | | 3 1 2 1 | 1 8 1 5 | 11 52 | 2475 | 0.115248 | | 2 1 3 1 | 1 6 1 4 | 16 39 | 2220 | 0.209081 | | 2 1 3 1 | 1 11 1 5 | 16 55 | 2540 | 0.209210 | | 4 2 1 2 | 1 1 1 1 | 1 56 | 2545 | 0.208951 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9642 Printed all single excitations greater than 0.171024 Printed all double excitations greater than 0.103687 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 5508 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 11 Start vector guessed from diagonal ... selected element no. 16 Start vector guessed from diagonal ... selected element no.*** SYMMETRY CLASS NR. 4 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1754220185 4.7734759432 2 0.1973164559 5.3692538926 3 0.7312368589 19.8979671159 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -112.767171428538134 @@ 4 2 -112.745276991092268 @@ 4 3 -112.211356588098980 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.7735 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.0787 % Double Excitation Contribution (+/-): 0.5064 % / 3.4149 % ||T1||/||T2|| : 4.9499 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 | 16 | | 0.687007 | | 3 2 | 1 1 | 11 | | 0.686888 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 3 3 4 | 6 36 | (-) 2150 | 0.079271 | | 3 1 2 1 | 1 3 1 4 | 11 36 | (-) 2155 | 0.071880 | | 3 1 2 1 | 1 8 1 5 | 11 52 | (-) 2475 | 0.071899 | | 2 1 3 1 | 1 8 1 5 | 16 52 | (-) 2480 | 0.079284 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9832 Printed all single excitations greater than 0.196039 Printed all double excitations greater than 0.039605 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.3693 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.9243 % Double Excitation Contribution (+/-): 0.5477 % / 4.5280 % ||T1||/||T2|| : 4.3245 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 | 16 | | -0.682831 | | 3 2 | 1 1 | 11 | | 0.682880 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 3 3 4 | 6 36 | (-) 2150 | 0.093211 | | 3 1 2 1 | 1 3 1 4 | 11 36 | (-) 2155 | 0.078312 | | 3 1 2 1 | 1 8 1 5 | 11 52 | (-) 2475 | -0.078313 | | 2 1 3 1 | 1 8 1 5 | 16 52 | (-) 2480 | -0.093204 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9809 Printed all single excitations greater than 0.194858 Printed all double excitations greater than 0.045059 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.8980 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.7900 % Double Excitation Contribution (+/-): 2.1772 % / 8.0327 % ||T1||/||T2|| : 2.9655 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 | 17 | | -0.639292 | | 3 2 | 1 1 | 11 | | 0.189653 | | 3 2 | 2 1 | 12 | | -0.640506 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 1 3 1 4 | 11 36 | (-) 2155 | -0.076793 | | 3 1 2 1 | 2 3 1 4 | 12 36 | (+) 2156 | -0.081750 | | 3 1 2 1 | 1 6 1 4 | 11 39 | (-) 2215 | -0.111583 | | 3 1 2 1 | 1 8 1 5 | 11 52 | (-) 2475 | -0.076577 | | 2 1 3 1 | 1 6 1 4 | 16 39 | (-) 2220 | -0.111819 | | 2 1 3 1 | 1 11 1 5 | 16 55 | (+) 2540 | 0.081594 | | 2 1 3 1 | 1 11 1 5 | 16 55 | (-) 2540 | -0.111600 | | 4 2 1 2 | 1 1 1 1 | 1 56 | (-) 2545 | -0.111376 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9643 Printed all single excitations greater than 0.189515 Printed all double excitations greater than 0.063906 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 65 Number of t2 amplitudes : 3837 Total number of amplitudes in ccsd : 3902 Iter. 1: Coupled cluster RSTAR energy : -112.9425934469962982 Iter. 1: Coupled cluster CCSD energy : -112.6270459960402519 Iter. 2: Coupled cluster CCSD energy : -112.7858105386919760 Iter. 3: Coupled cluster CCSD energy : -112.8139867942976053 Iter. 4: Coupled cluster CCSD energy : -112.8082503513405754 Iter. 5: Coupled cluster CCSD energy : -112.7992617890613332 Iter. 6: Coupled cluster CCSD energy : -112.7965114549439392 Iter. 7: Coupled cluster CCSD energy : -112.7954349391364701 Iter. 8: Coupled cluster CCSD energy : -112.7951870174089208 Iter. 9: Coupled cluster CCSD energy : -112.7951061532095167 Iter. 10: Coupled cluster CCSD energy : -112.7951581250785580 Iter. 11: Coupled cluster CCSD energy : -112.7951363036732175 Iter. 12: Coupled cluster CCSD energy : -112.7951304066716034 Iter. 13: Coupled cluster CCSD energy : -112.7951351100638817 Iter. 14: Coupled cluster CCSD energy : -112.7951364864894401 Iter. 15: Coupled cluster CCSD energy : -112.7951378756682317 Iter. 16: Coupled cluster CCSD energy : -112.7951384582303831 Iter. 17: Coupled cluster CCSD energy : -112.7951383660484765 Iter. 18: Coupled cluster CCSD energy : -112.7951384437951816 Iter. 19: Coupled cluster CCSD energy : -112.7951384195326767 Iter. 20: Coupled cluster CCSD energy : -112.7951384302691196 Iter. 21: Coupled cluster CCSD energy : -112.7951384359763836 CCSD energy converged to within 0.10D-07 is -112.795138435976 Final 2-norm of the CC vector function: 5.61806264D-08 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -112.4172265662 Total RSTAR energy: -112.9425934470 Total CCSD energy: -112.7951384360 +--------------------------------------------+ ! 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: 3902 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 3 4.67567264D-01 2.36325910D-03 *** CCRED WARNING **** COMPLEX VALUE. REDUCED EIGENVALUES real part: Column 1 1 0.09210034 2 0.18764371 3 0.46756726 ==== End of matrix output ==== REDUCED EIGENVALUES imaginary part: Column 1 3 0.00236326 ==== End of matrix output ==== **WARNING CCRED: COMPLEX EIGENVALUES. SYMMETRY CLASS NR. 1 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.0921003443 2.5061778541 2 0.1876441313 5.1060565507 3 0.4565580974 12.4235778013 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -112.703038091693941 @@ 1 2 -112.607494304707288 @@ 1 3 -112.338580338620389 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.5062 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.3971 % Double Excitation Contribution : 10.6029 % ||T1||/||T2|| : 2.9037 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 | 56 | | 0.663992 | | 3 3 | 1 1 | 61 | | -0.663992 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 1 1 5 | 56 45 | 1585 | -0.088464 | | 3 1 3 1 | 1 1 1 5 | 61 45 | 1875 | 0.088464 | | 2 2 2 2 | 1 1 1 1 | 56 56 | 1596 | -0.171639 | | 3 3 3 3 | 1 1 1 1 | 61 61 | 1891 | 0.171639 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9779 Printed all single excitations greater than 0.189100 Printed all double excitations greater than 0.065124 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.1061 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.3019 % Double Excitation Contribution : 10.6981 % ||T1||/||T2|| : 2.8892 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 | 45 | | -0.433651 | | 2 2 | 1 1 | 56 | | 0.585930 | | 3 3 | 1 1 | 61 | | 0.585930 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 1 1 1 1 | 56 56 | 1596 | -0.145605 | | 3 2 3 2 | 1 1 1 1 | 61 56 | 1886 | -0.156341 | | 3 3 3 3 | 1 1 1 1 | 61 61 | 1891 | -0.145605 | | 2 3 3 2 | 1 1 1 1 | 16 11 | 3758 | -0.088860 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9744 Printed all single excitations greater than 0.188999 Printed all double excitations greater than 0.065416 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.4236 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 7.4443 % Double Excitation Contribution : 92.5557 % ||T1||/||T2|| : 0.2836 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 | 34 | | -0.229170 | | 1 1 | 1 5 | 45 | | 0.106917 | +-----------------------------------------------------------------------------+ | 2 2 1 1 | 1 1 5 4 | 21 16 | 2371 | 0.270122 | | 2 2 1 1 | 1 1 5 5 | 21 21 | 2376 | -0.576920 | | 3 3 1 1 | 1 1 5 4 | 21 16 | 3112 | 0.270122 | | 3 3 1 1 | 1 1 5 5 | 21 21 | 3117 | -0.576920 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9357 Printed all single excitations greater than 0.054569 Printed all double excitations greater than 0.192412 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 7739 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 0.0450017371 1.2245595589 2 0.0709007051 1.9293063285 3 0.2297938461 6.2530086340 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -112.750136698856636 @@ 1 2 -112.724237730828605 @@ 1 3 -112.565344589924024 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 1.2246 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7730 % Double Excitation Contribution (+/-): 1.1972 % / 1.0298 % ||T1||/||T2|| : 6.6260 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 | 56 | | 0.689363 | | 3 3 | 1 1 | 61 | | 0.689363 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 1 1 5 | 56 45 | (+) 1585 | -0.043915 | | 2 1 2 1 | 1 1 1 5 | 56 45 | (-) 1585 | 0.049305 | | 3 1 3 1 | 1 1 1 5 | 61 45 | (+) 1875 | -0.043915 | | 3 1 3 1 | 1 1 1 5 | 61 45 | (-) 1875 | 0.049305 | | 3 2 3 2 | 1 1 1 1 | 61 56 | (+) 1886 | -0.079117 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9826 Printed all single excitations greater than 0.197760 Printed all double excitations greater than 0.029846 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 1.9293 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.1021 % Double Excitation Contribution (+/-): 0.3401 % / 2.5578 % ||T1||/||T2|| : 5.7886 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 | 56 | | 0.691932 | | 3 3 | 1 1 | 61 | | -0.691932 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 1 1 5 | 56 45 | (-) 1585 | 0.053757 | | 3 1 3 1 | 1 1 1 5 | 61 45 | (-) 1875 | -0.053757 | | 3 2 3 2 | 1 1 1 1 | 61 56 | (-) 1886 | -0.116331 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9884 Printed all single excitations greater than 0.197081 Printed all double excitations greater than 0.034046 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 6.2530 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5692 % Double Excitation Contribution (+/-): 0.2790 % / 1.1518 % ||T1||/||T2|| : 8.3002 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 | 45 | | 0.969647 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 1 1 4 | 56 34 | (+) 1574 | -0.027205 | | 2 1 2 1 | 1 1 1 4 | 56 34 | (-) 1574 | -0.038460 | | 2 1 2 1 | 1 1 1 5 | 56 45 | (-) 1585 | -0.030832 | | 3 1 3 1 | 1 1 1 4 | 61 34 | (+) 1864 | -0.027205 | | 3 1 3 1 | 1 1 1 4 | 61 34 | (-) 1864 | -0.038460 | | 3 1 3 1 | 1 1 1 5 | 61 45 | (-) 1875 | -0.030832 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9729 Printed all single excitations greater than 0.198564 Printed all double excitations greater than 0.023923 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 3268 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 0.1406407053 3.8270282680 2 0.2450096003 6.6670503677 3 0.3850169226 10.4768434079 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -112.654497730658861 @@ 2 2 -112.550128835719633 @@ 2 3 -112.410121513388020 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.8270 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.2369 % Double Excitation Contribution : 9.7631 % ||T1||/||T2|| : 3.0402 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 | 21 | | 0.939493 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 3 3 4 | 15 36 | 1345 | -0.087869 | | 1 1 2 1 | 7 5 1 3 | 32 27 | 1020 | -0.088483 | | 1 1 2 1 | 1 3 1 4 | 26 36 | 1356 | -0.186005 | | 1 1 2 1 | 6 3 1 4 | 31 36 | 1361 | -0.103345 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9713 Printed all single excitations greater than 0.189986 Printed all double excitations greater than 0.062492 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.6671 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 88.9367 % Double Excitation Contribution : 11.0633 % ||T1||/||T2|| : 2.8353 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 | 26 | | 0.933019 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 4 1 2 5 | 9 45 | 1681 | -0.223178 | | 2 1 1 1 | 4 1 3 5 | 14 45 | 1686 | -0.121459 | | 1 1 2 1 | 11 11 1 4 | 36 44 | 1670 | -0.101691 | | 4 3 1 1 | 2 1 4 5 | 8 21 | 2878 | -0.072044 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9750 Printed all single excitations greater than 0.188612 Printed all double excitations greater than 0.066523 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.4768 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 35.9939 % Double Excitation Contribution : 64.0061 % ||T1||/||T2|| : 0.7499 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 | 16 | | 0.579025 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 6 1 3 | 5 28 | 1031 | 0.348549 | | 1 1 2 1 | 1 3 1 4 | 26 36 | 1356 | -0.436610 | | 4 1 1 3 | 2 3 3 1 | 6 30 | 3056 | 0.272873 | | 3 1 2 3 | 1 3 1 1 | 11 30 | 3061 | -0.353682 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9203 Printed all single excitations greater than 0.119990 Printed all double excitations greater than 0.160008 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 6498 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 0.1010847796 2.7506567765 2 0.2037599401 5.5445900164 3 0.2909664280 7.9175992653 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -112.694053656337303 @@ 2 2 -112.591378495884456 @@ 2 3 -112.504172007946195 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.7507 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0228 % Double Excitation Contribution (+/-): 0.2778 % / 1.6995 % ||T1||/||T2|| : 7.0410 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 | 21 | | 0.964491 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 6 2 3 | 10 28 | (-) 1036 | 0.031633 | | 2 1 1 1 | 4 3 1 4 | 4 36 | (-) 1334 | 0.028285 | | 1 1 2 1 | 1 3 1 4 | 26 36 | (-) 1356 | 0.070656 | | 1 1 2 1 | 6 3 1 4 | 31 36 | (-) 1361 | 0.049762 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9693 Printed all single excitations greater than 0.198013 Printed all double excitations greater than 0.028123 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.5446 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.3846 % Double Excitation Contribution (+/-): 0.2250 % / 2.3904 % ||T1||/||T2|| : 6.1020 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 | 26 | | 0.967636 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 4 1 2 5 | 9 45 | (-) 1681 | 0.105164 | | 2 1 1 1 | 4 1 3 5 | 14 45 | (+) 1686 | -0.034799 | | 2 1 1 1 | 4 1 3 5 | 14 45 | (-) 1686 | 0.070014 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9765 Printed all single excitations greater than 0.197367 Printed all double excitations greater than 0.032345 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.9176 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 88.1674 % Double Excitation Contribution (+/-): 0.6965 % / 11.1361 % ||T1||/||T2|| : 2.7297 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 | 16 | | -0.905022 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 6 1 3 | 5 28 | (-) 1031 | -0.094889 | | 2 1 1 1 | 5 6 2 3 | 10 28 | (-) 1036 | 0.075787 | | 2 1 1 1 | 5 3 3 4 | 15 36 | (-) 1345 | -0.116464 | | 1 1 2 1 | 6 3 1 4 | 31 36 | (-) 1361 | -0.115286 | | 4 1 1 3 | 2 3 3 1 | 6 30 | (-) 3056 | 0.166250 | | 3 1 2 3 | 1 3 1 1 | 11 30 | (-) 3061 | -0.165532 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9569 Printed all single excitations greater than 0.187795 Printed all double excitations greater than 0.068797 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 3268 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 0.1406407053 3.8270282680 2 0.2450096003 6.6670503677 3 0.3850169226 10.4768434079 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -112.654497730658861 @@ 3 2 -112.550128835719633 @@ 3 3 -112.410121513388020 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.8270 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.2369 % Double Excitation Contribution : 9.7631 % ||T1||/||T2|| : 3.0402 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 | 21 | | 0.939493 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 3 3 4 | 15 36 | 1345 | -0.087869 | | 4 1 2 1 | 1 3 1 4 | 26 36 | 1356 | -0.103345 | | 1 1 3 1 | 5 5 1 3 | 32 27 | 1020 | -0.088483 | | 1 1 3 1 | 4 3 1 4 | 31 36 | 1361 | -0.186005 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9713 Printed all single excitations greater than 0.189986 Printed all double excitations greater than 0.062492 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.6671 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 88.9367 % Double Excitation Contribution : 11.0633 % ||T1||/||T2|| : 2.8353 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 | 28 | | 0.933019 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 4 4 3 5 | 14 48 | 1800 | -0.101691 | | 3 1 1 1 | 5 4 5 5 | 25 48 | 1811 | -0.121459 | | 1 1 3 1 | 3 4 1 5 | 30 48 | 1816 | -0.223178 | | 2 1 3 2 | 1 5 1 1 | 16 30 | 3066 | -0.072044 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9750 Printed all single excitations greater than 0.188612 Printed all double excitations greater than 0.066523 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.4768 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 35.9939 % Double Excitation Contribution : 64.0061 % ||T1||/||T2|| : 0.7499 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 | 16 | | 0.579025 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 6 2 3 | 10 28 | 1036 | 0.348549 | | 1 1 3 1 | 4 3 1 4 | 31 36 | 1361 | -0.436610 | | 4 2 1 1 | 1 1 1 5 | 1 21 | 2871 | -0.353682 | | 2 2 3 1 | 1 5 1 4 | 16 20 | 2866 | 0.272873 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9203 Printed all single excitations greater than 0.119990 Printed all double excitations greater than 0.160008 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 6498 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 0.1010847796 2.7506567765 2 0.2037599401 5.5445900164 3 0.2909664280 7.9175992653 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -112.694053656337303 @@ 3 2 -112.591378495884456 @@ 3 3 -112.504172007946210 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.7507 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0228 % Double Excitation Contribution (+/-): 0.2778 % / 1.6995 % ||T1||/||T2|| : 7.0410 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 | 21 | | 0.964491 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 6 1 3 | 5 28 | (-) 1031 | 0.031633 | | 3 1 1 1 | 4 3 1 4 | 4 36 | (-) 1334 | 0.028285 | | 4 1 2 1 | 1 3 1 4 | 26 36 | (-) 1356 | 0.049762 | | 1 1 3 1 | 4 3 1 4 | 31 36 | (-) 1361 | 0.070656 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9693 Printed all single excitations greater than 0.198013 Printed all double excitations greater than 0.028123 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.5446 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.3846 % Double Excitation Contribution (+/-): 0.2250 % / 2.3904 % ||T1||/||T2|| : 6.1020 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 | 28 | | 0.967636 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 4 5 5 | 25 48 | (-) 1811 | 0.070014 | | 1 1 3 1 | 3 4 1 5 | 30 48 | (-) 1816 | 0.105164 | | 2 1 3 2 | 1 5 1 1 | 16 30 | (+) 3066 | 0.034799 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9765 Printed all single excitations greater than 0.197367 Printed all double excitations greater than 0.032345 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.9176 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 88.1674 % Double Excitation Contribution (+/-): 0.6965 % / 11.1361 % ||T1||/||T2|| : 2.7297 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 | 16 | | -0.905022 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 6 1 3 | 5 28 | (-) 1031 | 0.075787 | | 3 1 1 1 | 5 6 2 3 | 10 28 | (-) 1036 | -0.094889 | | 3 1 1 1 | 5 3 3 4 | 15 36 | (-) 1345 | -0.116464 | | 4 1 2 1 | 1 3 1 4 | 26 36 | (-) 1356 | -0.115286 | | 4 2 1 1 | 1 1 1 5 | 1 21 | (-) 2871 | -0.165532 | | 2 2 3 1 | 1 5 1 4 | 16 20 | (-) 2866 | 0.166250 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9569 Printed all single excitations greater than 0.187795 Printed all double excitations greater than 0.068797 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 2764 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 0.0891088169 2.4247742543 2 0.0920997655 2.5061621043 3 0.4324852808 11.7685231409 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -112.706029619034126 @@ 4 2 -112.703038670489221 @@ 4 3 -112.362653155178918 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.4248 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 87.5115 % Double Excitation Contribution : 12.4885 % ||T1||/||T2|| : 2.6471 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 | 16 | | 0.656986 | | 3 2 | 1 1 | 11 | | -0.656987 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 3 3 4 | 6 36 | 2150 | 0.144071 | | 3 1 2 1 | 5 2 1 4 | 15 35 | 2139 | 0.091114 | | 3 1 2 1 | 1 3 1 4 | 11 36 | 2155 | 0.144071 | | 3 1 2 1 | 1 8 1 5 | 11 52 | 2475 | -0.144071 | | 2 1 3 1 | 5 7 1 5 | 20 51 | 2464 | -0.091114 | | 2 1 3 1 | 1 8 1 5 | 16 52 | 2480 | -0.144071 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9813 Printed all single excitations greater than 0.187095 Printed all double excitations greater than 0.070678 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 2.5062 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 84.1610 % Double Excitation Contribution : 15.8390 % ||T1||/||T2|| : 2.3051 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 | 16 | | 0.644254 | | 3 2 | 1 1 | 11 | | 0.644254 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 3 3 4 | 6 36 | 2150 | -0.173330 | | 3 1 2 1 | 5 2 1 4 | 15 35 | 2139 | -0.085836 | | 3 1 2 1 | 1 3 1 4 | 11 36 | 2155 | -0.159734 | | 3 1 2 1 | 1 8 1 5 | 11 52 | 2475 | -0.159734 | | 2 1 3 1 | 5 7 1 5 | 20 51 | 2464 | -0.085836 | | 2 1 3 1 | 1 8 1 5 | 16 52 | 2480 | -0.173330 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9777 Printed all single excitations greater than 0.183479 Printed all double excitations greater than 0.079596 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 11.7685 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.4049 % Double Excitation Contribution : 99.5951 % ||T1||/||T2|| : 0.0638 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 | 16 | | 0.017525 | | 3 2 | 1 1 | 11 | | 0.017526 | | 4 1 | 1 5 | 9 | | 0.057333 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 4 | 21 16 | 591 | -0.234568 | | 3 2 1 1 | 1 1 4 5 | 16 21 | 776 | -0.234568 | | 3 2 1 1 | 1 1 5 5 | 21 21 | 781 | 0.891715 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9535 Printed all single excitations greater than 0.012726 Printed all double excitations greater than 0.199595 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 5508 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 0.0708987649 1.9292535316 2 0.0833495332 2.2680561712 3 0.3871711744 10.5354635805 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -112.724239671078962 @@ 4 2 -112.711788902792193 @@ 4 3 -112.407967261617202 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 1.9293 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.1020 % Double Excitation Contribution (+/-): 0.3401 % / 2.5579 % ||T1||/||T2|| : 5.7885 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 | 16 | | 0.691928 | | 3 2 | 1 1 | 11 | | 0.691937 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 3 3 4 | 6 36 | (-) 2150 | 0.064610 | | 3 1 2 1 | 5 2 1 4 | 15 35 | (-) 2139 | 0.053756 | | 3 1 2 1 | 1 3 1 4 | 11 36 | (-) 2155 | 0.051730 | | 3 1 2 1 | 1 8 1 5 | 11 52 | (-) 2475 | 0.051729 | | 2 1 3 1 | 5 7 1 5 | 20 51 | (-) 2464 | 0.053755 | | 2 1 3 1 | 1 8 1 5 | 16 52 | (-) 2480 | 0.064609 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9884 Printed all single excitations greater than 0.197081 Printed all double excitations greater than 0.034047 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 2.2681 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.2275 % Double Excitation Contribution (+/-): 0.2949 % / 3.4776 % ||T1||/||T2|| : 5.0505 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 | 16 | | -0.689017 | | 3 2 | 1 1 | 11 | | 0.689013 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 3 3 4 | 6 36 | (-) 2150 | 0.081290 | | 3 1 2 1 | 5 2 1 4 | 15 35 | (-) 2139 | 0.051847 | | 3 1 2 1 | 1 3 1 4 | 11 36 | (-) 2155 | 0.060758 | | 3 1 2 1 | 1 8 1 5 | 11 52 | (-) 2475 | -0.060758 | | 2 1 3 1 | 5 7 1 5 | 20 51 | (-) 2464 | -0.051847 | | 2 1 3 1 | 1 8 1 5 | 16 52 | (-) 2480 | -0.081290 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9877 Printed all single excitations greater than 0.196191 Printed all double excitations greater than 0.038846 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.5355 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0925 % Double Excitation Contribution (+/-): 5.4364 % / 94.4710 % ||T1||/||T2|| : 0.0304 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 | 16 | | 0.019898 | | 3 2 | 1 1 | 11 | | -0.019901 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 4 | 21 16 | (-) 591 | -0.254779 | | 3 2 1 1 | 1 1 4 5 | 16 21 | (+) 776 | -0.219759 | | 3 2 1 1 | 1 1 4 5 | 16 21 | (-) 776 | -0.254778 | | 3 2 1 1 | 1 1 5 5 | 21 21 | (-) 781 | 0.859194 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9577 Printed all single excitations greater than 0.006084 Printed all double excitations greater than 0.199907 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 65 Number of t2 amplitudes : 3837 Total number of amplitudes in ccsd : 3902 Iter. 1: Coupled cluster RSTAR energy : -112.7951384359763836 Iter. 1: Coupled cluster CC3 energy : -112.8755035468457066 Iter. 2: Coupled cluster CC3 energy : -112.8682734270091714 Iter. 3: Coupled cluster CC3 energy : -112.8933476689319519 Iter. 4: Coupled cluster CC3 energy : -112.9039433575108973 Iter. 5: Coupled cluster CC3 energy : -112.9027666307404445 Iter. 6: Coupled cluster CC3 energy : -112.9031858597988816 Iter. 7: Coupled cluster CC3 energy : -112.9030929407739876 Iter. 8: Coupled cluster CC3 energy : -112.9031336986375464 Iter. 9: Coupled cluster CC3 energy : -112.9031300546728716 Iter. 10: Coupled cluster CC3 energy : -112.9031260271942614 Iter. 11: Coupled cluster CC3 energy : -112.9031251134865954 Iter. 12: Coupled cluster CC3 energy : -112.9031246759678595 Iter. 13: Coupled cluster CC3 energy : -112.9031244048478300 Iter. 14: Coupled cluster CC3 energy : -112.9031241597245128 Iter. 15: Coupled cluster CC3 energy : -112.9031241435858988 Iter. 16: Coupled cluster CC3 energy : -112.9031241475148875 CC3 energy converged to within 0.10D-07 is -112.903124147515 Final 2-norm of the CC vector function: 6.70987209D-08 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -112.4172265662 Total RSTAR energy: -112.7951384360 Total CC3 energy: -112.9031241475 +--------------------------------------------+ ! 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: 3902 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 SYMMETRY CLASS NR. 1 MULTIPLICITY 1 CC3 excitation energies with Omega= 0.456558 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.0426143178 1.1595945733 2 0.1433145847 3.8997882270 3 0.1669711959 4.5435173625 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -112.860509829759906 @@ 1 2 -112.759809562819243 @@ 1 3 -112.736152951657459 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 1.1596 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 29.8326 % Double Excitation Contribution : 70.1674 % ||T1||/||T2|| : 0.6520 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 | 56 | | 0.380843 | | 3 3 | 1 1 | 61 | | 0.380843 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 1 1 1 1 | 56 56 | 1596 | 0.220006 | | 3 2 3 2 | 1 1 1 1 | 61 56 | 1886 | 0.698945 | | 3 3 3 3 | 1 1 1 1 | 61 61 | 1891 | 0.220006 | | 2 3 3 2 | 1 1 1 1 | 16 11 | 3758 | -0.196312 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9560 Printed all single excitations greater than 0.109239 Printed all double excitations greater than 0.167532 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 3.8998 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 69.6089 % Double Excitation Contribution : 30.3911 % ||T1||/||T2|| : 1.5134 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 | 56 | | 0.584121 | | 3 3 | 1 1 | 61 | | -0.584121 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 1 1 1 1 | 56 56 | 1596 | -0.345044 | | 2 2 2 2 | 2 1 1 1 | 57 56 | 1652 | -0.116069 | | 3 3 3 3 | 1 1 1 1 | 61 61 | 1891 | 0.345044 | | 3 3 3 3 | 2 1 1 1 | 62 61 | 1952 | 0.116069 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9734 Printed all single excitations greater than 0.166864 Printed all double excitations greater than 0.110256 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 4.5435 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 68.9573 % Double Excitation Contribution : 31.0427 % ||T1||/||T2|| : 1.4904 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 | 45 | | -0.313425 | | 2 2 | 1 1 | 56 | | 0.540183 | | 3 3 | 1 1 | 61 | | 0.540183 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 1 1 5 | 56 45 | 1585 | -0.118883 | | 3 1 3 1 | 1 1 1 5 | 61 45 | 1875 | -0.118883 | | 3 2 3 2 | 1 1 1 1 | 61 56 | 1886 | 0.306007 | | 2 3 3 2 | 1 1 1 1 | 16 11 | 3758 | -0.369956 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9698 Printed all single excitations greater than 0.166081 Printed all double excitations greater than 0.111432 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector 2 2.44370164D-01-2.13828554D-02 *** CCRED WARNING **** COMPLEX VALUE. 3 2.44370164D-01 2.13828554D-02 *** CCRED WARNING **** COMPLEX VALUE. REDUCED EIGENVALUES real part: Column 1 1 0.16257539 2 0.24437016 3 0.24437016 ==== End of matrix output ==== REDUCED EIGENVALUES imaginary part: Column 1 2 -0.02138286 3 0.02138286 ==== End of matrix output ==== **WARNING CCRED: COMPLEX EIGENVALUES. 2 2.35635704D-01 3.17110467D-02 *** CCRED WARNING **** COMPLEX VALUE. 3 2.35635704D-01-3.17110467D-02 *** CCRED WARNING **** COMPLEX VALUE. REDUCED EIGENVALUES real part: Column 1 1 0.16222048 2 0.23563570 3 0.23563570 ==== End of matrix output ==== REDUCED EIGENVALUES imaginary part: Column 1 2 0.03171105 3 -0.03171105 ==== End of matrix output ==== **WARNING CCRED: COMPLEX EIGENVALUES. 2 2.33961953D-01 3.70297390D-02 *** CCRED WARNING **** COMPLEX VALUE. 3 2.33961953D-01-3.70297390D-02 *** CCRED WARNING **** COMPLEX VALUE. REDUCED EIGENVALUES real part: Column 1 1 0.15825842 2 0.23396195 3 0.23396195 ==== End of matrix output ==== REDUCED EIGENVALUES imaginary part: Column 1 2 0.03702974 3 -0.03702974 ==== End of matrix output ==== **WARNING CCRED: COMPLEX EIGENVALUES. 2 2.33408238D-01 3.75288220D-02 *** CCRED WARNING **** COMPLEX VALUE. 3 2.33408238D-01-3.75288220D-02 *** CCRED WARNING **** COMPLEX VALUE. REDUCED EIGENVALUES real part: Column 1 1 0.15749965 2 0.23340824 3 0.23340824 ==== End of matrix output ==== REDUCED EIGENVALUES imaginary part: Column 1 2 0.03752882 3 -0.03752882 ==== End of matrix output ==== **WARNING CCRED: COMPLEX EIGENVALUES. 2 2.33230771D-01 3.80358910D-02 *** CCRED WARNING **** COMPLEX VALUE. 3 2.33230771D-01-3.80358910D-02 *** CCRED WARNING **** COMPLEX VALUE. REDUCED EIGENVALUES real part: Column 1 1 0.15716539 2 0.23323077 3 0.23323077 ==== End of matrix output ==== REDUCED EIGENVALUES imaginary part: Column 1 2 0.03803589 3 -0.03803589 ==== End of matrix output ==== **WARNING CCRED: COMPLEX EIGENVALUES. 2 2.33154231D-01 3.80447116D-02 *** CCRED WARNING **** COMPLEX VALUE. 3 2.33154231D-01-3.80447116D-02 *** CCRED WARNING **** COMPLEX VALUE. REDUCED EIGENVALUES real part: Column 1 1 0.15690571 2 0.23315423 3 0.23315423 ==== End of matrix output ==== REDUCED EIGENVALUES imaginary part: Column 1 2 0.03804471 3 -0.03804471 ==== End of matrix output ==== **WARNING CCRED: COMPLEX EIGENVALUES. 2 2.33058466D-01 3.80541865D-02 *** CCRED WARNING **** COMPLEX VALUE. 3 2.33058466D-01-3.80541865D-02 *** CCRED WARNING **** COMPLEX VALUE. REDUCED EIGENVALUES real part: Column 1 1 0.15695866 2 0.23305847 3 0.23305847 ==== End of matrix output ==== REDUCED EIGENVALUES imaginary part: Column 1 2 0.03805419 3 -0.03805419 ==== End of matrix output ==== **WARNING CCRED: COMPLEX EIGENVALUES. 2 2.33123746D-01 3.80397442D-02 *** CCRED WARNING **** COMPLEX VALUE. 3 2.33123746D-01-3.80397442D-02 *** CCRED WARNING **** COMPLEX VALUE. REDUCED EIGENVALUES real part: Column 1 1 0.15697858 2 0.23312375 3 0.23312375 ==== End of matrix output ==== REDUCED EIGENVALUES imaginary part: Column 1 2 0.03803974 3 -0.03803974 ==== End of matrix output ==== **WARNING CCRED: COMPLEX EIGENVALUES. 2 2.33119432D-01 3.80738848D-02 *** CCRED WARNING **** COMPLEX VALUE. 3 2.33119432D-01-3.80738848D-02 *** CCRED WARNING **** COMPLEX VALUE. REDUCED EIGENVALUES real part: Column 1 1 0.15697701 2 0.23311943 3 0.23311943 ==== End of matrix output ==== REDUCED EIGENVALUES imaginary part: Column 1 2 0.03807388 3 -0.03807388 ==== End of matrix output ==== **WARNING CCRED: COMPLEX EIGENVALUES. 2 2.33122938D-01 3.81093305D-02 *** CCRED WARNING **** COMPLEX VALUE. 3 2.33122938D-01-3.81093305D-02 *** CCRED WARNING **** COMPLEX VALUE. REDUCED EIGENVALUES real part: Column 1 1 0.15697701 2 0.23312294 3 0.23312294 ==== End of matrix output ==== REDUCED EIGENVALUES imaginary part: Column 1 2 0.03810933 3 -0.03810933 ==== End of matrix output ==== **WARNING CCRED: COMPLEX EIGENVALUES. 2 2.33049801D-01 3.80745691D-02 *** CCRED WARNING **** COMPLEX VALUE. 3 2.33049801D-01-3.80745691D-02 *** CCRED WARNING **** COMPLEX VALUE. REDUCED EIGENVALUES real part: Column 1 1 0.15697701 2 0.23304980 3 0.23304980 ==== End of matrix output ==== REDUCED EIGENVALUES imaginary part: Column 1 2 0.03807457 3 -0.03807457 ==== End of matrix output ==== **WARNING CCRED: COMPLEX EIGENVALUES. 2 2.32940993D-01 3.79187942D-02 *** CCRED WARNING **** COMPLEX VALUE. 3 2.32940993D-01-3.79187942D-02 *** CCRED WARNING **** COMPLEX VALUE. REDUCED EIGENVALUES real part: Column 1 1 0.15697701 2 0.23294099 3 0.23294099 ==== End of matrix output ==== REDUCED EIGENVALUES imaginary part: Column 1 2 0.03791879 3 -0.03791879 ==== End of matrix output ==== **WARNING CCRED: COMPLEX EIGENVALUES. 2 2.33011859D-01 3.79075309D-02 *** CCRED WARNING **** COMPLEX VALUE. 3 2.33011859D-01-3.79075309D-02 *** CCRED WARNING **** COMPLEX VALUE. REDUCED EIGENVALUES real part: Column 1 1 0.15697701 2 0.23301186 3 0.23301186 ==== End of matrix output ==== REDUCED EIGENVALUES imaginary part: Column 1 2 0.03790753 3 -0.03790753 ==== End of matrix output ==== **WARNING CCRED: COMPLEX EIGENVALUES. 2 2.33057439D-01 3.79162766D-02 *** CCRED WARNING **** COMPLEX VALUE. 3 2.33057439D-01-3.79162766D-02 *** CCRED WARNING **** COMPLEX VALUE. REDUCED EIGENVALUES real part: Column 1 1 0.15697701 2 0.23305744 3 0.23305744 ==== End of matrix output ==== REDUCED EIGENVALUES imaginary part: Column 1 2 0.03791628 3 -0.03791628 ==== End of matrix output ==== **WARNING CCRED: COMPLEX EIGENVALUES. 2 2.33045768D-01 3.79051921D-02 *** CCRED WARNING **** COMPLEX VALUE. 3 2.33045768D-01-3.79051921D-02 *** CCRED WARNING **** COMPLEX VALUE. REDUCED EIGENVALUES real part: Column 1 1 0.15697701 2 0.23304577 3 0.23304577 ==== End of matrix output ==== REDUCED EIGENVALUES imaginary part: Column 1 2 0.03790519 3 -0.03790519 ==== End of matrix output ==== **WARNING CCRED: COMPLEX EIGENVALUES. 2 2.33021118D-01 3.78900653D-02 *** CCRED WARNING **** COMPLEX VALUE. 3 2.33021118D-01-3.78900653D-02 *** CCRED WARNING **** COMPLEX VALUE. REDUCED EIGENVALUES real part: Column 1 1 0.15697701 2 0.23302112 3 0.23302112 ==== End of matrix output ==== REDUCED EIGENVALUES imaginary part: Column 1 2 0.03789007 3 -0.03789007 ==== End of matrix output ==== **WARNING CCRED: COMPLEX EIGENVALUES. 2 2.33000314D-01 3.78703918D-02 *** CCRED WARNING **** COMPLEX VALUE. 3 2.33000314D-01-3.78703918D-02 *** CCRED WARNING **** COMPLEX VALUE. REDUCED EIGENVALUES real part: Column 1 1 0.15697701 2 0.23300031 3 0.23300031 ==== End of matrix output ==== REDUCED EIGENVALUES imaginary part: Column 1 2 0.03787039 3 -0.03787039 ==== End of matrix output ==== **WARNING CCRED: COMPLEX EIGENVALUES. 2 2.32982729D-01 3.78703625D-02 *** CCRED WARNING **** COMPLEX VALUE. 3 2.32982729D-01-3.78703625D-02 *** CCRED WARNING **** COMPLEX VALUE. REDUCED EIGENVALUES real part: Column 1 1 0.15697701 2 0.23298273 3 0.23298273 ==== End of matrix output ==== REDUCED EIGENVALUES imaginary part: Column 1 2 0.03787036 3 -0.03787036 ==== End of matrix output ==== **WARNING CCRED: COMPLEX EIGENVALUES. 2 2.32970678D-01 3.78706281D-02 *** CCRED WARNING **** COMPLEX VALUE. 3 2.32970678D-01-3.78706281D-02 *** CCRED WARNING **** COMPLEX VALUE. REDUCED EIGENVALUES real part: Column 1 1 0.15697701 2 0.23297068 3 0.23297068 ==== End of matrix output ==== REDUCED EIGENVALUES imaginary part: Column 1 2 0.03787063 3 -0.03787063 ==== End of matrix output ==== **WARNING CCRED: COMPLEX EIGENVALUES. 2 2.32948055D-01 3.78572876D-02 *** CCRED WARNING **** COMPLEX VALUE. 3 2.32948055D-01-3.78572876D-02 *** CCRED WARNING **** COMPLEX VALUE. REDUCED EIGENVALUES real part: Column 1 1 0.15697701 2 0.23294806 3 0.23294806 ==== End of matrix output ==== REDUCED EIGENVALUES imaginary part: Column 1 2 0.03785729 3 -0.03785729 ==== End of matrix output ==== **WARNING CCRED: COMPLEX EIGENVALUES. 2 2.32866555D-01 3.78120777D-02 *** CCRED WARNING **** COMPLEX VALUE. 3 2.32866555D-01-3.78120777D-02 *** CCRED WARNING **** COMPLEX VALUE. REDUCED EIGENVALUES real part: Column 1 1 0.15697701 2 0.23286655 3 0.23286655 ==== End of matrix output ==== REDUCED EIGENVALUES imaginary part: Column 1 2 0.03781208 3 -0.03781208 ==== End of matrix output ==== **WARNING CCRED: COMPLEX EIGENVALUES. 2 2.32860640D-01 3.78176877D-02 *** CCRED WARNING **** COMPLEX VALUE. 3 2.32860640D-01-3.78176877D-02 *** CCRED WARNING **** COMPLEX VALUE. REDUCED EIGENVALUES real part: Column 1 1 0.15697701 2 0.23286064 3 0.23286064 ==== End of matrix output ==== REDUCED EIGENVALUES imaginary part: Column 1 2 0.03781769 3 -0.03781769 ==== End of matrix output ==== **WARNING CCRED: COMPLEX EIGENVALUES. 2 2.32862069D-01 3.78377578D-02 *** CCRED WARNING **** COMPLEX VALUE. 3 2.32862069D-01-3.78377578D-02 *** CCRED WARNING **** COMPLEX VALUE. REDUCED EIGENVALUES real part: Column 1 1 0.15697701 2 0.23286207 3 0.23286207 ==== End of matrix output ==== REDUCED EIGENVALUES imaginary part: Column 1 2 0.03783776 3 -0.03783776 ==== End of matrix output ==== **WARNING CCRED: COMPLEX EIGENVALUES. 2 2.32859810D-01 3.78536693D-02 *** CCRED WARNING **** COMPLEX VALUE. 3 2.32859810D-01-3.78536693D-02 *** CCRED WARNING **** COMPLEX VALUE. REDUCED EIGENVALUES real part: Column 1 1 0.15697701 2 0.23285981 3 0.23285981 ==== End of matrix output ==== REDUCED EIGENVALUES imaginary part: Column 1 2 0.03785367 3 -0.03785367 ==== End of matrix output ==== **WARNING CCRED: COMPLEX EIGENVALUES. 2 2.32856338D-01 3.78533046D-02 *** CCRED WARNING **** COMPLEX VALUE. 3 2.32856338D-01-3.78533046D-02 *** CCRED WARNING **** COMPLEX VALUE. REDUCED EIGENVALUES real part: Column 1 1 0.15697701 2 0.23285634 3 0.23285634 ==== End of matrix output ==== REDUCED EIGENVALUES imaginary part: Column 1 2 0.03785330 3 -0.03785330 ==== End of matrix output ==== **WARNING CCRED: COMPLEX EIGENVALUES. 2 2.32863190D-01 3.78523835D-02 *** CCRED WARNING **** COMPLEX VALUE. 3 2.32863190D-01-3.78523835D-02 *** CCRED WARNING **** COMPLEX VALUE. REDUCED EIGENVALUES real part: Column 1 1 0.15697701 2 0.23286319 3 0.23286319 ==== End of matrix output ==== REDUCED EIGENVALUES imaginary part: Column 1 2 0.03785238 3 -0.03785238 ==== End of matrix output ==== **WARNING CCRED: COMPLEX EIGENVALUES. 2 2.32870278D-01 3.78469480D-02 *** CCRED WARNING **** COMPLEX VALUE. 3 2.32870278D-01-3.78469480D-02 *** CCRED WARNING **** COMPLEX VALUE. REDUCED EIGENVALUES real part: Column 1 1 0.15697701 2 0.23287028 3 0.23287028 ==== End of matrix output ==== REDUCED EIGENVALUES imaginary part: Column 1 2 0.03784695 3 -0.03784695 ==== End of matrix output ==== **WARNING CCRED: COMPLEX EIGENVALUES. 2 2.32866428D-01 3.78426982D-02 *** CCRED WARNING **** COMPLEX VALUE. 3 2.32866428D-01-3.78426982D-02 *** CCRED WARNING **** COMPLEX VALUE. REDUCED EIGENVALUES real part: Column 1 1 0.15697701 2 0.23286643 3 0.23286643 ==== End of matrix output ==== REDUCED EIGENVALUES imaginary part: Column 1 2 0.03784270 3 -0.03784270 ==== End of matrix output ==== **WARNING CCRED: COMPLEX EIGENVALUES. 2 2.32867947D-01 3.78397980D-02 *** CCRED WARNING **** COMPLEX VALUE. 3 2.32867947D-01-3.78397980D-02 *** CCRED WARNING **** COMPLEX VALUE. REDUCED EIGENVALUES real part: Column 1 1 0.15697701 2 0.23286795 3 0.23286795 ==== End of matrix output ==== REDUCED EIGENVALUES imaginary part: Column 1 2 0.03783980 3 -0.03783980 ==== End of matrix output ==== **WARNING CCRED: COMPLEX EIGENVALUES. 2 2.32865166D-01 3.78381520D-02 *** CCRED WARNING **** COMPLEX VALUE. 3 2.32865166D-01-3.78381520D-02 *** CCRED WARNING **** COMPLEX VALUE. REDUCED EIGENVALUES real part: Column 1 1 0.15697701 2 0.23286517 3 0.23286517 ==== End of matrix output ==== REDUCED EIGENVALUES imaginary part: Column 1 2 0.03783815 3 -0.03783815 ==== End of matrix output ==== **WARNING CCRED: COMPLEX EIGENVALUES. 2 2.32867563D-01 3.78344408D-02 *** CCRED WARNING **** COMPLEX VALUE. 3 2.32867563D-01-3.78344408D-02 *** CCRED WARNING **** COMPLEX VALUE. REDUCED EIGENVALUES real part: Column 1 1 0.15697701 2 0.23286756 3 0.23286756 ==== End of matrix output ==== REDUCED EIGENVALUES imaginary part: Column 1 2 0.03783444 3 -0.03783444 ==== End of matrix output ==== **WARNING CCRED: COMPLEX EIGENVALUES. 2 2.32870896D-01 3.78388664D-02 *** CCRED WARNING **** COMPLEX VALUE. 3 2.32870896D-01-3.78388664D-02 *** CCRED WARNING **** COMPLEX VALUE. REDUCED EIGENVALUES real part: Column 1 1 0.15697701 2 0.23287090 3 0.23287090 ==== End of matrix output ==== REDUCED EIGENVALUES imaginary part: Column 1 2 0.03783887 3 -0.03783887 ==== End of matrix output ==== **WARNING CCRED: COMPLEX EIGENVALUES. 2 2.32872083D-01 3.78381671D-02 *** CCRED WARNING **** COMPLEX VALUE. 3 2.32872083D-01-3.78381671D-02 *** CCRED WARNING **** COMPLEX VALUE. REDUCED EIGENVALUES real part: Column 1 1 0.15697701 2 0.23287208 3 0.23287208 ==== End of matrix output ==== REDUCED EIGENVALUES imaginary part: Column 1 2 0.03783817 3 -0.03783817 ==== End of matrix output ==== **WARNING CCRED: COMPLEX EIGENVALUES. 2 2.32874173D-01 3.78377110D-02 *** CCRED WARNING **** COMPLEX VALUE. 3 2.32874173D-01-3.78377110D-02 *** CCRED WARNING **** COMPLEX VALUE. REDUCED EIGENVALUES real part: Column 1 1 0.15697701 2 0.23287417 3 0.23287417 ==== End of matrix output ==== REDUCED EIGENVALUES imaginary part: Column 1 2 0.03783771 3 -0.03783771 ==== End of matrix output ==== **WARNING CCRED: COMPLEX EIGENVALUES. 2 2.32876067D-01 3.78401653D-02 *** CCRED WARNING **** COMPLEX VALUE. 3 2.32876067D-01-3.78401653D-02 *** CCRED WARNING **** COMPLEX VALUE. REDUCED EIGENVALUES real part: Column 1 1 0.15697701 2 0.23287607 3 0.23287607 ==== End of matrix output ==== REDUCED EIGENVALUES imaginary part: Column 1 2 0.03784017 3 -0.03784017 ==== End of matrix output ==== **WARNING CCRED: COMPLEX EIGENVALUES. 2 2.32873093D-01 3.78397412D-02 *** CCRED WARNING **** COMPLEX VALUE. 3 2.32873093D-01-3.78397412D-02 *** CCRED WARNING **** COMPLEX VALUE. REDUCED EIGENVALUES real part: Column 1 1 0.15697701 2 0.23287309 3 0.23287309 ==== End of matrix output ==== REDUCED EIGENVALUES imaginary part: Column 1 2 0.03783974 3 -0.03783974 ==== End of matrix output ==== **WARNING CCRED: COMPLEX EIGENVALUES. 2 2.32874976D-01 3.78402991D-02 *** CCRED WARNING **** COMPLEX VALUE. 3 2.32874976D-01-3.78402991D-02 *** CCRED WARNING **** COMPLEX VALUE. REDUCED EIGENVALUES real part: Column 1 1 0.15697701 2 0.23287498 3 0.23287498 ==== End of matrix output ==== REDUCED EIGENVALUES imaginary part: Column 1 2 0.03784030 3 -0.03784030 ==== End of matrix output ==== **WARNING CCRED: COMPLEX EIGENVALUES. 2 2.32869324D-01 3.78354658D-02 *** CCRED WARNING **** COMPLEX VALUE. 3 2.32869324D-01-3.78354658D-02 *** CCRED WARNING **** COMPLEX VALUE. REDUCED EIGENVALUES real part: Column 1 1 0.15697701 2 0.23286932 3 0.23286932 ==== End of matrix output ==== REDUCED EIGENVALUES imaginary part: Column 1 2 0.03783547 3 -0.03783547 ==== End of matrix output ==== **WARNING CCRED: COMPLEX EIGENVALUES. 2 2.32870808D-01 3.78372951D-02 *** CCRED WARNING **** COMPLEX VALUE. 3 2.32870808D-01-3.78372951D-02 *** CCRED WARNING **** COMPLEX VALUE. REDUCED EIGENVALUES real part: Column 1 1 0.15697701 2 0.23287081 3 0.23287081 ==== End of matrix output ==== REDUCED EIGENVALUES imaginary part: Column 1 2 0.03783730 3 -0.03783730 ==== End of matrix output ==== **WARNING CCRED: COMPLEX EIGENVALUES. 2 2.32900582D-01 3.78887465D-02 *** CCRED WARNING **** COMPLEX VALUE. 3 2.32900582D-01-3.78887465D-02 *** CCRED WARNING **** COMPLEX VALUE. REDUCED EIGENVALUES real part: Column 1 1 0.15697701 2 0.23290058 3 0.23290058 ==== End of matrix output ==== REDUCED EIGENVALUES imaginary part: Column 1 2 0.03788875 3 -0.03788875 ==== End of matrix output ==== **WARNING CCRED: COMPLEX EIGENVALUES. *** CCEQ_SOL-MAXIMUM NUMBER OF MICROITERATIONS 40 REACHED. --- SEVERE ERROR, PROGRAM WILL BE ABORTED --- Date and time (Linux) : Wed Oct 9 14:39:12 2019 Host name : nazare079.cluster Reason: *** CCEQ_SOL-MAX. MICROITERATIONS REACHED Total CPU time used in DALTON: 8 minutes 55 seconds Total wall time used in DALTON: 1 minute 9 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 ========================