************************************************************************ *************** 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 14:41:01 2019 Host name : nazare063.cluster * Work memory size : 6400000000 = 47.684 gigabytes. * Directories for basis set searches: 1) /home/CEISAM/jacquemin-d/TITOU/CO/DZ-FC 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 .FREEZE 2 0 *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: 0.04 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 14:41:01 2019 Host name : nazare063.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 -Implicit frozen core calculation -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 14:41:01 2019 Host name : nazare063.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 14:41:01 2019 Host name : nazare063.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 * * * * * ******************************************************************************* ******************************************************************************* I am freezing! Freezing HF-orbital 1 of symmetry 1 and with orbital energy -20.6227 Freezing HF-orbital 2 of symmetry 1 and with orbital energy -11.5279 In total frozen-core per symmetry-class: 2 0 0 0 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 43 Number of t2 amplitudes : 1894 Total number of amplitudes in ccsd : 1937 Iter. 1: Coupled cluster MP2 energy : -112.7686929155970716 Iter. 1: Coupled cluster CC2 energy : -112.7615229259026535 Iter. 2: Coupled cluster CC2 energy : -112.8110105458563055 Iter. 3: Coupled cluster CC2 energy : -112.8656982587708626 Iter. 4: Coupled cluster CC2 energy : -112.9557126603754682 Iter. 5: Coupled cluster CC2 energy : -112.8399268498841934 Iter. 6: Coupled cluster CC2 energy : -112.9249334219638001 Iter. 7: Coupled cluster CC2 energy : -112.9365974256360232 Iter. 8: Coupled cluster CC2 energy : -112.9384110456308719 Iter. 9: Coupled cluster CC2 energy : -112.9371103429621854 Iter. 10: Coupled cluster CC2 energy : -112.9374155734928564 Iter. 11: Coupled cluster CC2 energy : -112.9371066464515820 Iter. 12: Coupled cluster CC2 energy : -112.9369847552984822 Iter. 13: Coupled cluster CC2 energy : -112.9369639495961053 Iter. 14: Coupled cluster CC2 energy : -112.9369480667214560 Iter. 15: Coupled cluster CC2 energy : -112.9369472080233976 Iter. 16: Coupled cluster CC2 energy : -112.9369465966548205 Iter. 17: Coupled cluster CC2 energy : -112.9369466806744811 Iter. 18: Coupled cluster CC2 energy : -112.9369464479921703 Iter. 19: Coupled cluster CC2 energy : -112.9369465043932621 Iter. 20: Coupled cluster CC2 energy : -112.9369464247351402 Iter. 21: Coupled cluster CC2 energy : -112.9369463931439839 Iter. 22: Coupled cluster CC2 energy : -112.9369463837899303 CC2 energy converged to within 0.10D-07 is -112.936946383790 Final 2-norm of the CC vector function: 6.02692487D-08 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -112.4172265662 Total MP2 energy: -112.7686929156 Total CC2 energy: -112.9369463838 +--------------------------------------------+ ! 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: 1937 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 34 Start vector guessed from diagonal ... selected element no. 39 Start vector guessed from diagonal ... selected element no. 23 SYMMETRY CLASS NR. 1 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2003936419 5.4529883842 2 0.2153459632 5.8598617432 3 0.4387774769 11.9397425053 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -112.736552741844164 @@ 1 2 -112.721600420572955 @@ 1 3 -112.498168906939640 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.4530 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 78.7304 % Double Excitation Contribution : 21.2696 % ||T1||/||T2|| : 1.9239 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 23 | | -0.181226 | | 2 2 | 1 1 | 34 | | 0.605669 | | 3 3 | 1 1 | 39 | | 0.605669 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 1 1 1 1 | 34 34 | 595 | -0.176163 | | 3 2 3 2 | 1 1 1 1 | 39 34 | 775 | -0.296187 | | 3 3 3 3 | 1 1 1 1 | 39 39 | 780 | -0.176163 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9572 Printed all single excitations greater than 0.177460 Printed all double excitations greater than 0.092238 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.8599 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 87.6151 % Double Excitation Contribution : 12.3849 % ||T1||/||T2|| : 2.6598 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 | 34 | | 0.655926 | | 3 3 | 1 1 | 39 | | -0.655926 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 1 1 3 | 34 23 | 584 | -0.078132 | | 3 1 3 1 | 1 1 1 3 | 39 23 | 764 | 0.078132 | | 2 2 2 2 | 1 1 1 1 | 34 34 | 595 | -0.185591 | | 2 2 2 2 | 2 1 1 1 | 35 34 | 629 | -0.084896 | | 3 3 3 3 | 1 1 1 1 | 39 39 | 780 | 0.185591 | | 3 3 3 3 | 2 1 1 1 | 40 39 | 819 | 0.084896 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9777 Printed all single excitations greater than 0.187206 Printed all double excitations greater than 0.070384 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 11.9397 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 84.4845 % Double Excitation Contribution : 15.5155 % ||T1||/||T2|| : 2.3335 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 12 | | -0.379883 | | 1 1 | 1 3 | 23 | | 0.780710 | | 2 2 | 1 1 | 34 | | 0.184309 | | 3 3 | 1 1 | 39 | | 0.184309 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 3 2 | 23 12 | 265 | -0.136269 | | 2 1 2 1 | 1 1 1 2 | 34 12 | 573 | -0.176619 | | 3 1 3 1 | 1 1 1 2 | 39 12 | 753 | -0.176619 | | 2 2 2 2 | 1 1 1 1 | 34 34 | 595 | -0.082270 | | 3 2 3 2 | 1 1 1 1 | 39 34 | 775 | -0.138517 | | 3 3 3 3 | 1 1 1 1 | 39 39 | 780 | -0.082270 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9672 Printed all single excitations greater than 0.183831 Printed all double excitations greater than 0.078779 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 3831 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 34 Start vector guessed from diagonal ... selected element no. 39 Start vector guessed from diagonal ... selected element no. 23 SYMMETRY CLASS NR. 1 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1440277177 3.9191935640 2 0.1753364053 4.7711462904 3 0.3036741525 8.2633940386 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -112.792918666062008 @@ 1 2 -112.761609978496324 @@ 1 3 -112.633272231280415 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.9192 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8574 % Double Excitation Contribution (+/-): 2.4187 % / 0.7239 % ||T1||/||T2|| : 5.5516 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 | 34 | | 0.686283 | | 3 3 | 1 1 | 39 | | 0.686283 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 1 1 3 | 34 23 | (+) 584 | -0.036458 | | 3 1 3 1 | 1 1 1 3 | 39 23 | (+) 764 | -0.036458 | | 3 2 3 2 | 1 1 1 1 | 39 34 | (+) 775 | -0.129195 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9805 Printed all single excitations greater than 0.196832 Printed all double excitations greater than 0.035455 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 4.7711 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.0783 % Double Excitation Contribution (+/-): 0.5064 % / 3.4153 % ||T1||/||T2|| : 4.9497 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 | 34 | | -0.686959 | | 3 3 | 1 1 | 39 | | 0.686959 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 39 34 | (-) 775 | 0.151192 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9832 Printed all single excitations greater than 0.196039 Printed all double excitations greater than 0.039607 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.2634 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.2080 % Double Excitation Contribution (+/-): 1.0214 % / 1.7706 % ||T1||/||T2|| : 5.9006 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 12 | | -0.229102 | | 1 1 | 1 3 | 23 | | 0.937454 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 1 1 2 | 34 12 | (+) 573 | -0.055098 | | 2 1 2 1 | 1 1 1 2 | 34 12 | (-) 573 | -0.069159 | | 3 1 3 1 | 1 1 1 2 | 39 12 | (+) 753 | -0.055098 | | 3 1 3 1 | 1 1 1 2 | 39 12 | (-) 753 | -0.069159 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9731 Printed all single excitations greater than 0.197188 Printed all double excitations greater than 0.033418 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1680 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. 6 SYMMETRY CLASS NR. 2 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2318711251 6.3095342731 2 0.3670676568 9.9884190392 3 0.4461807528 12.1411958919 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -112.705075258661907 @@ 2 2 -112.569878727026833 @@ 2 3 -112.490765630976682 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.3095 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.0545 % Double Excitation Contribution : 10.9455 % ||T1||/||T2|| : 2.8524 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 11 | | 0.930651 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 4 9 3 1 | 14 9 | 238 | -0.093179 | | 2 1 1 1 | 2 10 1 1 | 2 10 | 254 | -0.132500 | | 1 1 2 1 | 10 9 1 1 | 25 9 | 249 | -0.156849 | | 1 1 2 1 | 1 6 1 2 | 16 17 | 464 | -0.102847 | | 1 1 2 1 | 6 6 1 2 | 21 17 | 469 | -0.090249 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9673 Printed all single excitations greater than 0.188737 Printed all double excitations greater than 0.066168 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.9884 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.9147 % Double Excitation Contribution : 9.0853 % ||T1||/||T2|| : 3.1634 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 | 16 | | 0.942912 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 3 2 3 | 7 25 | 679 | -0.168625 | | 2 1 1 1 | 2 3 3 3 | 12 25 | 684 | -0.135210 | | 1 1 2 1 | 9 2 1 3 | 24 24 | 668 | -0.071556 | | 1 1 2 1 | 11 10 1 3 | 26 32 | 894 | 0.062357 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9720 Printed all single excitations greater than 0.190698 Printed all double excitations greater than 0.060284 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.1412 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 70.9693 % Double Excitation Contribution : 29.0307 % ||T1||/||T2|| : 1.5635 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 | 16 | | 0.236300 | | 2 1 | 1 2 | 6 | | 0.785484 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 10 1 1 | 2 10 | 254 | 0.135387 | | 2 1 1 1 | 5 6 1 2 | 5 17 | 453 | -0.137443 | | 1 1 2 1 | 10 9 1 1 | 25 9 | 249 | 0.185050 | | 1 1 2 1 | 1 6 1 2 | 16 17 | 464 | -0.291829 | | 1 1 2 1 | 6 6 1 2 | 21 17 | 469 | -0.248319 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9440 Printed all single excitations greater than 0.168487 Printed all double excitations greater than 0.107760 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 3332 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. 6 SYMMETRY CLASS NR. 2 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1896617585 5.1609589797 2 0.3229491496 8.7878933890 3 0.3528780302 9.6022996587 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -112.747284625318841 @@ 2 2 -112.613997234229871 @@ 2 3 -112.584068353602063 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.1610 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.1333 % Double Excitation Contribution (+/-): 0.8255 % / 2.0412 % ||T1||/||T2|| : 5.8209 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 6 | | -0.250785 | | 2 1 | 1 3 | 11 | | 0.940523 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 4 9 3 1 | 14 9 | (-) 238 | 0.036844 | | 2 1 1 1 | 2 10 1 1 | 2 10 | (+) 254 | -0.054144 | | 2 1 1 1 | 2 10 1 1 | 2 10 | (-) 254 | 0.070816 | | 2 1 1 1 | 3 8 1 2 | 3 19 | (-) 507 | 0.034122 | | 1 1 2 1 | 10 9 1 1 | 25 9 | (-) 249 | 0.052937 | | 1 1 2 1 | 7 5 1 2 | 22 16 | (+) 442 | 0.034741 | | 1 1 2 1 | 1 6 1 2 | 16 17 | (-) 464 | 0.036086 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9815 Printed all single excitations greater than 0.197112 Printed all double excitations greater than 0.033863 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.7879 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.1283 % Double Excitation Contribution (+/-): 0.6399 % / 2.2318 % ||T1||/||T2|| : 5.8157 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 16 | | 0.927195 | | 2 1 | 1 2 | 6 | | 0.295867 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 3 2 3 | 7 25 | (-) 679 | 0.079959 | | 2 1 1 1 | 2 3 3 3 | 12 25 | (+) 684 | -0.054449 | | 2 1 1 1 | 2 3 3 3 | 12 25 | (-) 684 | 0.061837 | | 1 1 2 1 | 1 6 1 2 | 16 17 | (-) 464 | 0.036204 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9807 Printed all single excitations greater than 0.197107 Printed all double excitations greater than 0.033892 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.6023 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.1265 % Double Excitation Contribution (+/-): 1.1911 % / 3.6825 % ||T1||/||T2|| : 4.4180 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 | 16 | | 0.682166 | | 2 1 | 1 2 | 6 | | -0.655158 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 6 1 2 | 5 17 | (-) 453 | -0.061719 | | 2 1 1 1 | 2 3 3 3 | 12 25 | (-) 684 | 0.045951 | | 1 1 2 1 | 1 6 1 2 | 16 17 | (-) 464 | -0.068522 | | 1 1 2 1 | 6 6 1 2 | 21 17 | (+) 469 | 0.076892 | | 1 1 2 1 | 6 6 1 2 | 21 17 | (-) 469 | -0.096436 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9594 Printed all single excitations greater than 0.195066 Printed all double excitations greater than 0.044152 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1680 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 11 Start vector guessed from diagonal ... selected element no. 18 Start vector guessed from diagonal ... selected element no. 6 SYMMETRY CLASS NR. 3 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2318711251 6.3095342731 2 0.3670676568 9.9884190392 3 0.4461807528 12.1411958919 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -112.705075258661907 @@ 3 2 -112.569878727026833 @@ 3 3 -112.490765630976682 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.3095 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.0545 % Double Excitation Contribution : 10.9455 % ||T1||/||T2|| : 2.8524 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 11 | | 0.930651 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 4 9 3 1 | 14 9 | 238 | -0.093179 | | 3 1 1 1 | 2 10 1 1 | 2 10 | 254 | -0.156849 | | 4 1 2 1 | 1 6 1 2 | 16 17 | 464 | -0.090249 | | 1 1 3 1 | 8 9 1 1 | 25 9 | 249 | -0.132500 | | 1 1 3 1 | 4 6 1 2 | 21 17 | 469 | -0.102847 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9673 Printed all single excitations greater than 0.188737 Printed all double excitations greater than 0.066168 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.9884 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.9147 % Double Excitation Contribution : 9.0853 % ||T1||/||T2|| : 3.1634 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 | 18 | | 0.942912 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 4 6 2 3 | 9 28 | 765 | -0.135210 | | 3 1 1 1 | 4 6 3 3 | 14 28 | 770 | -0.168625 | | 1 1 3 1 | 9 5 1 3 | 26 27 | 754 | -0.071556 | | 3 2 1 2 | 5 3 1 1 | 5 36 | 985 | 0.062357 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9720 Printed all single excitations greater than 0.190698 Printed all double excitations greater than 0.060284 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.1412 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 70.9693 % Double Excitation Contribution : 29.0307 % ||T1||/||T2|| : 1.5635 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 | 18 | | 0.236300 | | 3 1 | 1 2 | 6 | | 0.785484 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 10 1 1 | 2 10 | 254 | 0.185050 | | 3 1 1 1 | 5 6 1 2 | 5 17 | 453 | -0.137443 | | 4 1 2 1 | 1 6 1 2 | 16 17 | 464 | -0.248319 | | 1 1 3 1 | 8 9 1 1 | 25 9 | 249 | 0.135387 | | 1 1 3 1 | 4 6 1 2 | 21 17 | 469 | -0.291829 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9440 Printed all single excitations greater than 0.168487 Printed all double excitations greater than 0.107760 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 3332 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 11 Start vector guessed from diagonal ... selected element no. 18 Start vector guessed from diagonal ... selected element no. 6 SYMMETRY CLASS NR. 3 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1896617585 5.1609589797 2 0.3229491496 8.7878933890 3 0.3528780302 9.6022996587 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -112.747284625318841 @@ 3 2 -112.613997234229871 @@ 3 3 -112.584068353602049 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.1610 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.1333 % Double Excitation Contribution (+/-): 0.8255 % / 2.0412 % ||T1||/||T2|| : 5.8209 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 6 | | -0.250785 | | 3 1 | 1 3 | 11 | | 0.940523 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 4 9 3 1 | 14 9 | (-) 238 | 0.036844 | | 3 1 1 1 | 2 10 1 1 | 2 10 | (-) 254 | 0.052937 | | 3 1 1 1 | 3 8 2 2 | 8 19 | (-) 512 | 0.034122 | | 1 1 3 1 | 8 9 1 1 | 25 9 | (-) 249 | 0.070816 | | 1 1 3 1 | 5 5 1 2 | 22 16 | (+) 442 | 0.034741 | | 1 1 3 1 | 4 6 1 2 | 21 17 | (-) 469 | 0.036086 | | 2 2 3 1 | 3 1 1 3 | 14 11 | (+) 1378 | 0.054144 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9815 Printed all single excitations greater than 0.197112 Printed all double excitations greater than 0.033863 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.7879 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.1283 % Double Excitation Contribution (+/-): 0.6399 % / 2.2318 % ||T1||/||T2|| : 5.8157 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 18 | | 0.927195 | | 3 1 | 1 2 | 6 | | 0.295867 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 4 6 2 3 | 9 28 | (-) 765 | 0.061837 | | 3 1 1 1 | 4 6 3 3 | 14 28 | (-) 770 | 0.079959 | | 1 1 3 1 | 4 6 1 2 | 21 17 | (-) 469 | 0.036204 | | 4 1 1 2 | 2 6 2 1 | 4 21 | (+) 1528 | 0.054449 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9807 Printed all single excitations greater than 0.197107 Printed all double excitations greater than 0.033892 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.6023 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.1265 % Double Excitation Contribution (+/-): 1.1911 % / 3.6825 % ||T1||/||T2|| : 4.4180 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 | 18 | | 0.682166 | | 3 1 | 1 2 | 6 | | -0.655158 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 6 1 2 | 5 17 | (-) 453 | -0.061719 | | 3 1 1 1 | 4 6 2 3 | 9 28 | (-) 765 | 0.045951 | | 4 1 2 1 | 1 6 1 2 | 16 17 | (-) 464 | -0.096436 | | 1 1 3 1 | 4 6 1 2 | 21 17 | (-) 469 | -0.068522 | | 4 2 1 1 | 1 2 2 3 | 3 12 | (+) 1383 | -0.076892 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9594 Printed all single excitations greater than 0.195066 Printed all double excitations greater than 0.044152 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1488 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 7 Start vector guessed from diagonal ... selected element no. 12 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 0.2003957483 5.4530457015 2 0.2153458909 5.8598597763 3 0.7293201733 19.8458114487 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -112.736550635472256 @@ 4 2 -112.721600492853938 @@ 4 3 -112.207626210455786 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.4530 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 84.7962 % Double Excitation Contribution : 15.2038 % ||T1||/||T2|| : 2.3616 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 | 12 | | 0.645419 | | 3 2 | 1 1 | 7 | | -0.645340 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 8 2 2 | 4 19 | 1076 | 0.163080 | | 3 1 2 1 | 3 8 1 2 | 9 19 | 1081 | 0.163082 | | 3 1 2 1 | 5 10 1 3 | 11 32 | 1291 | -0.163104 | | 2 1 3 1 | 5 10 1 3 | 16 32 | 1296 | -0.163101 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9692 Printed all single excitations greater than 0.184170 Printed all double excitations greater than 0.077984 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.8599 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 81.3617 % Double Excitation Contribution : 18.6383 % ||T1||/||T2|| : 2.0893 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 | 12 | | 0.632088 | | 3 2 | 1 1 | 7 | | 0.632082 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 8 2 2 | 4 19 | 1076 | -0.185809 | | 3 1 2 1 | 3 8 1 2 | 9 19 | 1081 | -0.171877 | | 3 1 2 1 | 5 10 1 3 | 11 32 | 1291 | -0.171879 | | 2 1 3 1 | 5 10 1 3 | 16 32 | 1296 | -0.185811 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9629 Printed all single excitations greater than 0.180401 Printed all double excitations greater than 0.086344 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.8458 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 73.1238 % Double Excitation Contribution : 26.8762 % ||T1||/||T2|| : 1.6495 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 | 12 | | 0.188591 | | 2 3 | 2 1 | 13 | | -0.573431 | | 3 2 | 1 1 | 7 | | 0.188509 | | 3 2 | 2 1 | 8 | | -0.573147 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 11 2 2 | 4 22 | 1124 | 0.209101 | | 3 1 2 1 | 3 8 1 2 | 9 19 | 1081 | 0.115158 | | 3 1 2 1 | 5 10 1 3 | 11 32 | 1291 | 0.115213 | | 2 1 3 1 | 4 10 1 2 | 15 21 | 1119 | 0.208844 | | 4 2 1 2 | 2 2 3 1 | 6 35 | 1334 | 0.209197 | | 3 2 2 2 | 5 2 1 1 | 11 35 | 1339 | 0.208945 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9642 Printed all single excitations greater than 0.171025 Printed all double excitations greater than 0.103685 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 2960 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 7 Start vector guessed from diagonal ... selected element no. 12 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 0.1753450433 4.7713813413 2 0.1972876030 5.3684687656 3 0.7312142938 19.8973530891 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -112.761601340536842 @@ 4 2 -112.739658780772587 @@ 4 3 -112.205732089965721 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.7714 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.0784 % Double Excitation Contribution (+/-): 0.5063 % / 3.4153 % ||T1||/||T2|| : 4.9497 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 | 12 | | 0.687021 | | 3 2 | 1 1 | 7 | | 0.686895 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 8 2 2 | 4 19 | (-) 1076 | 0.079286 | | 3 1 2 1 | 3 8 1 2 | 9 19 | (-) 1081 | 0.071896 | | 3 1 2 1 | 5 10 1 3 | 11 32 | (-) 1291 | 0.071914 | | 2 1 3 1 | 5 10 1 3 | 16 32 | (-) 1296 | 0.079301 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9832 Printed all single excitations greater than 0.196039 Printed all double excitations greater than 0.039606 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.3685 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.9237 % Double Excitation Contribution (+/-): 0.5476 % / 4.5286 % ||T1||/||T2|| : 4.3243 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 | 12 | | -0.682849 | | 3 2 | 1 1 | 7 | | 0.682891 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 8 2 2 | 4 19 | (-) 1076 | 0.093235 | | 3 1 2 1 | 3 8 1 2 | 9 19 | (-) 1081 | 0.078336 | | 3 1 2 1 | 5 10 1 3 | 11 32 | (-) 1291 | -0.078337 | | 2 1 3 1 | 5 10 1 3 | 16 32 | (-) 1296 | -0.093229 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9810 Printed all single excitations greater than 0.194858 Printed all double excitations greater than 0.045061 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.8974 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.7905 % Double Excitation Contribution (+/-): 2.1774 % / 8.0321 % ||T1||/||T2|| : 2.9656 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 | 13 | | -0.639725 | | 3 2 | 2 1 | 8 | | -0.640151 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 11 2 2 | 4 22 | (-) 1124 | -0.111744 | | 3 1 2 1 | 3 8 1 2 | 9 19 | (-) 1081 | -0.076718 | | 3 1 2 1 | 4 8 1 2 | 10 19 | (+) 1082 | -0.081701 | | 3 1 2 1 | 5 10 1 3 | 11 32 | (-) 1291 | -0.076634 | | 2 1 3 1 | 4 10 1 2 | 15 21 | (-) 1119 | -0.111515 | | 4 2 1 2 | 2 2 3 1 | 6 35 | (+) 1334 | 0.081646 | | 4 2 1 2 | 2 2 3 1 | 6 35 | (-) 1334 | -0.111667 | | 3 2 2 2 | 5 2 1 1 | 11 35 | (-) 1339 | -0.111443 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9455 Printed all single excitations greater than 0.189516 Printed all double excitations greater than 0.063905 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 43 Number of t2 amplitudes : 1894 Total number of amplitudes in ccsd : 1937 Iter. 1: Coupled cluster RSTAR energy : -112.9369463837899303 Iter. 1: Coupled cluster CCSD energy : -112.6224168521753057 Iter. 2: Coupled cluster CCSD energy : -112.7807277526412264 Iter. 3: Coupled cluster CCSD energy : -112.8088863425612658 Iter. 4: Coupled cluster CCSD energy : -112.8031531863691583 Iter. 5: Coupled cluster CCSD energy : -112.7942000910453544 Iter. 6: Coupled cluster CCSD energy : -112.7914570157459480 Iter. 7: Coupled cluster CCSD energy : -112.7903797057962123 Iter. 8: Coupled cluster CCSD energy : -112.7901315226058188 Iter. 9: Coupled cluster CCSD energy : -112.7900500587034571 Iter. 10: Coupled cluster CCSD energy : -112.7901023110609344 Iter. 11: Coupled cluster CCSD energy : -112.7900805798188344 Iter. 12: Coupled cluster CCSD energy : -112.7900746123200406 Iter. 13: Coupled cluster CCSD energy : -112.7900793395965309 Iter. 14: Coupled cluster CCSD energy : -112.7900807166964654 Iter. 15: Coupled cluster CCSD energy : -112.7900820988926256 Iter. 16: Coupled cluster CCSD energy : -112.7900826763017079 Iter. 17: Coupled cluster CCSD energy : -112.7900825836562007 Iter. 18: Coupled cluster CCSD energy : -112.7900826617067906 Iter. 19: Coupled cluster CCSD energy : -112.7900826378423602 Iter. 20: Coupled cluster CCSD energy : -112.7900826485951171 Iter. 21: Coupled cluster CCSD energy : -112.7900826544502166 CCSD energy converged to within 0.10D-07 is -112.790082654450 Final 2-norm of the CC vector function: 5.60263799D-08 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -112.4172265662 Total RSTAR energy: -112.9369463838 Total CCSD energy: -112.7900826545 +--------------------------------------------+ ! 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: 1937 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 4.66895815D-01 1.74028246D-03 *** CCRED WARNING **** COMPLEX VALUE. REDUCED EIGENVALUES real part: Column 1 1 0.09208507 2 0.18763155 3 0.46689582 ==== End of matrix output ==== REDUCED EIGENVALUES imaginary part: Column 1 3 0.00174028 ==== 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 0.0920850677 2.5057621560 2 0.1876319198 5.1057242601 3 0.4558034784 12.4030435737 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -112.697997586795253 @@ 1 2 -112.602450734636975 @@ 1 3 -112.334279176095464 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.5058 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.3798 % Double Excitation Contribution : 10.6202 % ||T1||/||T2|| : 2.9010 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 | 34 | | 0.663936 | | 3 3 | 1 1 | 39 | | -0.663936 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 1 1 3 | 34 23 | 584 | -0.088553 | | 3 1 3 1 | 1 1 1 3 | 39 23 | 764 | 0.088553 | | 2 2 2 2 | 1 1 1 1 | 34 34 | 595 | -0.171750 | | 3 3 3 3 | 1 1 1 1 | 39 39 | 780 | 0.171750 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9779 Printed all single excitations greater than 0.189082 Printed all double excitations greater than 0.065177 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.1057 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.2846 % Double Excitation Contribution : 10.7154 % ||T1||/||T2|| : 2.8866 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 23 | | -0.433582 | | 2 2 | 1 1 | 34 | | 0.585892 | | 3 3 | 1 1 | 39 | | 0.585892 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 1 1 1 1 | 34 34 | 595 | -0.145719 | | 3 2 3 2 | 1 1 1 1 | 39 34 | 775 | -0.156427 | | 3 3 3 3 | 1 1 1 1 | 39 39 | 780 | -0.145719 | | 2 3 3 2 | 1 1 1 1 | 12 7 | 1831 | -0.088960 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9744 Printed all single excitations greater than 0.188981 Printed all double excitations greater than 0.065469 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.4030 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 6.7141 % Double Excitation Contribution : 93.2859 % ||T1||/||T2|| : 0.2683 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 12 | | -0.218442 | | 1 1 | 1 3 | 23 | | 0.099574 | +-----------------------------------------------------------------------------+ | 2 2 1 1 | 1 1 3 2 | 11 6 | 1007 | 0.271488 | | 2 2 1 1 | 1 1 3 3 | 11 11 | 1012 | -0.579711 | | 3 3 1 1 | 1 1 3 2 | 11 6 | 1413 | 0.271488 | | 3 3 1 1 | 1 1 3 3 | 11 11 | 1418 | -0.579711 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9366 Printed all single excitations greater than 0.051823 Printed all double excitations greater than 0.193169 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 3831 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 0.0450445632 1.2257249155 2 0.0709109240 1.9295843989 3 0.2298495364 6.2545240447 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -112.745038091260014 @@ 1 2 -112.719171730404682 @@ 1 3 -112.560233118077392 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 1.2257 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7687 % Double Excitation Contribution (+/-): 1.1993 % / 1.0320 % ||T1||/||T2|| : 6.6194 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 | 34 | | 0.689364 | | 3 3 | 1 1 | 39 | | 0.689364 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 1 1 3 | 34 23 | (+) 584 | -0.043985 | | 2 1 2 1 | 1 1 1 3 | 34 23 | (-) 584 | 0.049372 | | 3 1 3 1 | 1 1 1 3 | 39 23 | (+) 764 | -0.043985 | | 3 1 3 1 | 1 1 1 3 | 39 23 | (-) 764 | 0.049372 | | 3 2 3 2 | 1 1 1 1 | 39 34 | (+) 775 | -0.079164 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9826 Printed all single excitations greater than 0.197756 Printed all double excitations greater than 0.029875 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 1.9296 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.0973 % Double Excitation Contribution (+/-): 0.3407 % / 2.5620 % ||T1||/||T2|| : 5.7836 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 | 34 | | -0.691921 | | 3 3 | 1 1 | 39 | | 0.691921 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 1 1 3 | 34 23 | (-) 584 | -0.053828 | | 3 1 3 1 | 1 1 1 3 | 39 23 | (-) 764 | 0.053828 | | 3 2 3 2 | 1 1 1 1 | 39 34 | (-) 775 | 0.116405 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9884 Printed all single excitations greater than 0.197076 Printed all double excitations greater than 0.034075 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 6.2545 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5657 % Double Excitation Contribution (+/-): 0.2792 % / 1.1551 % ||T1||/||T2|| : 8.2898 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 23 | | 0.969671 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 1 1 2 | 34 12 | (+) 573 | -0.027220 | | 2 1 2 1 | 1 1 1 2 | 34 12 | (-) 573 | -0.038482 | | 2 1 2 1 | 1 1 1 3 | 34 23 | (-) 584 | -0.030899 | | 3 1 3 1 | 1 1 1 2 | 39 12 | (+) 753 | -0.027220 | | 3 1 3 1 | 1 1 1 2 | 39 12 | (-) 753 | -0.038482 | | 3 1 3 1 | 1 1 1 3 | 39 23 | (-) 764 | -0.030899 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9729 Printed all single excitations greater than 0.198561 Printed all double excitations greater than 0.023953 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1680 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 0.1406594590 3.8275385818 2 0.2449536751 6.6655285672 3 0.3848889977 10.4733623943 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -112.649423195442296 @@ 2 2 -112.545128979334692 @@ 2 3 -112.405193656761156 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.8275 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.2098 % Double Excitation Contribution : 9.7902 % ||T1||/||T2|| : 3.0355 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 11 | | 0.939361 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 4 9 3 1 | 14 9 | 238 | -0.088618 | | 2 1 1 1 | 5 6 1 2 | 5 17 | 453 | -0.087981 | | 1 1 2 1 | 1 6 1 2 | 16 17 | 464 | -0.186311 | | 1 1 2 1 | 6 6 1 2 | 21 17 | 469 | -0.103501 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9713 Printed all single excitations greater than 0.189958 Printed all double excitations greater than 0.062578 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.6655 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 88.9061 % Double Excitation Contribution : 11.0939 % ||T1||/||T2|| : 2.8309 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 | 16 | | 0.932862 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 3 2 3 | 7 25 | 679 | -0.223485 | | 2 1 1 1 | 2 3 3 3 | 12 25 | 684 | -0.121577 | | 1 1 2 1 | 9 2 1 3 | 24 24 | 668 | -0.101758 | | 3 3 2 1 | 4 2 1 3 | 10 12 | 1390 | -0.072192 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9749 Printed all single excitations greater than 0.188580 Printed all double excitations greater than 0.066615 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.4734 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 35.5367 % Double Excitation Contribution : 64.4633 % ||T1||/||T2|| : 0.7425 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 6 | | 0.575069 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 10 9 1 1 | 25 9 | 249 | 0.349697 | | 1 1 2 1 | 1 6 1 2 | 16 17 | 464 | -0.438025 | | 3 1 2 3 | 4 3 1 1 | 10 20 | 1518 | 0.274031 | | 2 1 3 3 | 4 3 1 1 | 15 20 | 1523 | -0.355808 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9201 Printed all single excitations greater than 0.119225 Printed all double excitations greater than 0.160578 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 3332 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 0.1011514330 2.7524705055 2 0.2037446437 5.5441737813 3 0.2910438254 7.9197053543 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -112.688931221497299 @@ 2 2 -112.586338010717114 @@ 2 3 -112.499038829072916 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.7525 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0171 % Double Excitation Contribution (+/-): 0.2781 % / 1.7048 % ||T1||/||T2|| : 7.0307 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 11 | | 0.964517 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 10 1 1 | 2 10 | (-) 254 | 0.031651 | | 1 1 2 1 | 7 5 1 2 | 22 16 | (-) 442 | 0.028340 | | 1 1 2 1 | 1 6 1 2 | 16 17 | (-) 464 | 0.070794 | | 1 1 2 1 | 6 6 1 2 | 21 17 | (-) 469 | 0.049845 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9693 Printed all single excitations greater than 0.198007 Printed all double excitations greater than 0.028163 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.5442 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.3777 % Double Excitation Contribution (+/-): 0.2251 % / 2.3972 % ||T1||/||T2|| : 6.0938 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 | 16 | | 0.967632 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 3 2 3 | 7 25 | (-) 679 | 0.105302 | | 2 1 1 1 | 2 3 3 3 | 12 25 | (+) 684 | -0.034817 | | 2 1 1 1 | 2 3 3 3 | 12 25 | (-) 684 | 0.070111 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9765 Printed all single excitations greater than 0.197360 Printed all double excitations greater than 0.032387 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.9197 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 87.9775 % Double Excitation Contribution (+/-): 0.7083 % / 11.3143 % ||T1||/||T2|| : 2.7051 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 6 | | -0.904121 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 10 1 1 | 2 10 | (-) 254 | 0.076274 | | 2 1 1 1 | 5 6 1 2 | 5 17 | (-) 453 | -0.116982 | | 1 1 2 1 | 10 9 1 1 | 25 9 | (-) 249 | -0.095735 | | 1 1 2 1 | 6 6 1 2 | 21 17 | (-) 469 | -0.115752 | | 3 1 2 3 | 4 3 1 1 | 10 20 | (-) 1518 | 0.167727 | | 2 1 3 3 | 4 3 1 1 | 15 20 | (-) 1523 | -0.167393 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9569 Printed all single excitations greater than 0.187593 Printed all double excitations greater than 0.069347 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1680 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 0.1406594590 3.8275385818 2 0.2449536751 6.6655285672 3 0.3848889977 10.4733623943 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -112.649423195442296 @@ 3 2 -112.545128979334706 @@ 3 3 -112.405193656761156 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.8275 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.2098 % Double Excitation Contribution : 9.7902 % ||T1||/||T2|| : 3.0355 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 11 | | 0.939361 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 4 9 3 1 | 14 9 | 238 | -0.088618 | | 3 1 1 1 | 5 6 1 2 | 5 17 | 453 | -0.087981 | | 4 1 2 1 | 1 6 1 2 | 16 17 | 464 | -0.103501 | | 1 1 3 1 | 4 6 1 2 | 21 17 | 469 | -0.186311 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9713 Printed all single excitations greater than 0.189958 Printed all double excitations greater than 0.062578 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.6655 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 88.9061 % Double Excitation Contribution : 11.0939 % ||T1||/||T2|| : 2.8309 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 | 18 | | 0.932862 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 4 6 2 3 | 9 28 | 765 | -0.121577 | | 3 1 1 1 | 4 6 3 3 | 14 28 | 770 | -0.223485 | | 1 1 3 1 | 9 5 1 3 | 26 27 | 754 | -0.101758 | | 4 1 1 2 | 2 6 2 1 | 4 21 | 1528 | -0.072192 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9749 Printed all single excitations greater than 0.188580 Printed all double excitations greater than 0.066615 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.4734 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 35.5367 % Double Excitation Contribution : 64.4633 % ||T1||/||T2|| : 0.7425 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 6 | | 0.575069 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 10 1 1 | 2 10 | 254 | 0.349697 | | 1 1 3 1 | 4 6 1 2 | 21 17 | 469 | -0.438025 | | 4 2 1 1 | 1 2 2 3 | 3 12 | 1383 | -0.355808 | | 2 2 3 1 | 3 1 1 3 | 14 11 | 1378 | 0.274031 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9201 Printed all single excitations greater than 0.119225 Printed all double excitations greater than 0.160578 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 3332 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 0.1011514330 2.7524705055 2 0.2037446437 5.5441737813 3 0.2910438254 7.9197053543 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -112.688931221497299 @@ 3 2 -112.586338010717114 @@ 3 3 -112.499038829072916 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.7525 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0171 % Double Excitation Contribution (+/-): 0.2781 % / 1.7048 % ||T1||/||T2|| : 7.0307 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 11 | | 0.964517 | +-----------------------------------------------------------------------------+ | 4 1 2 1 | 1 6 1 2 | 16 17 | (-) 464 | 0.049845 | | 1 1 3 1 | 8 9 1 1 | 25 9 | (-) 249 | 0.031651 | | 1 1 3 1 | 5 5 1 2 | 22 16 | (-) 442 | 0.028340 | | 1 1 3 1 | 4 6 1 2 | 21 17 | (-) 469 | 0.070794 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9693 Printed all single excitations greater than 0.198007 Printed all double excitations greater than 0.028163 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.5442 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.3777 % Double Excitation Contribution (+/-): 0.2251 % / 2.3972 % ||T1||/||T2|| : 6.0938 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 | 18 | | 0.967632 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 4 6 2 3 | 9 28 | (-) 765 | 0.070111 | | 3 1 1 1 | 4 6 3 3 | 14 28 | (-) 770 | 0.105302 | | 4 1 1 2 | 2 6 2 1 | 4 21 | (+) 1528 | 0.034817 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9765 Printed all single excitations greater than 0.197360 Printed all double excitations greater than 0.032387 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.9197 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 87.9775 % Double Excitation Contribution (+/-): 0.7083 % / 11.3143 % ||T1||/||T2|| : 2.7051 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 6 | | -0.904121 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 10 1 1 | 2 10 | (-) 254 | -0.095735 | | 3 1 1 1 | 5 6 1 2 | 5 17 | (-) 453 | -0.116982 | | 4 1 2 1 | 1 6 1 2 | 16 17 | (-) 464 | -0.115752 | | 1 1 3 1 | 8 9 1 1 | 25 9 | (-) 249 | 0.076274 | | 4 2 1 1 | 1 2 2 3 | 3 12 | (-) 1383 | -0.167393 | | 2 2 3 1 | 3 1 1 3 | 14 11 | (-) 1378 | 0.167727 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9569 Printed all single excitations greater than 0.187593 Printed all double excitations greater than 0.069347 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1488 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 0.0890976658 2.4244708165 2 0.0920843701 2.5057431750 3 0.4317497967 11.7485096013 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -112.700984988643043 @@ 4 2 -112.697998284332726 @@ 4 3 -112.358332857723127 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.4245 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 87.4950 % Double Excitation Contribution : 12.5050 % ||T1||/||T2|| : 2.6451 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 | 12 | | 0.656931 | | 3 2 | 1 1 | 7 | | -0.656931 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 8 2 2 | 4 19 | 1076 | 0.144156 | | 3 1 2 1 | 3 7 1 2 | 9 18 | 1065 | 0.091209 | | 3 1 2 1 | 3 8 1 2 | 9 19 | 1081 | 0.144156 | | 3 1 2 1 | 5 10 1 3 | 11 32 | 1291 | -0.144156 | | 2 1 3 1 | 5 9 1 3 | 16 31 | 1280 | -0.091209 | | 2 1 3 1 | 5 10 1 3 | 16 32 | 1296 | -0.144156 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9813 Printed all single excitations greater than 0.187077 Printed all double excitations greater than 0.070725 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 2.5057 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 84.1375 % Double Excitation Contribution : 15.8625 % ||T1||/||T2|| : 2.3031 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 | 12 | | 0.644172 | | 3 2 | 1 1 | 7 | | 0.644172 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 8 2 2 | 4 19 | 1076 | -0.173446 | | 3 1 2 1 | 3 7 1 2 | 9 18 | 1065 | -0.085918 | | 3 1 2 1 | 3 8 1 2 | 9 19 | 1081 | -0.159819 | | 3 1 2 1 | 5 10 1 3 | 11 32 | 1291 | -0.159819 | | 2 1 3 1 | 5 9 1 3 | 16 31 | 1280 | -0.085918 | | 2 1 3 1 | 5 10 1 3 | 16 32 | 1296 | -0.173446 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9777 Printed all single excitations greater than 0.183453 Printed all double excitations greater than 0.079655 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 11.7485 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.4051 % Double Excitation Contribution : 99.5949 % ||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 | 12 | | 0.017536 | | 3 2 | 1 1 | 7 | | 0.017537 | | 4 1 | 1 3 | 5 | | 0.057337 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 2 | 11 6 | 151 | -0.234255 | | 3 2 1 1 | 1 1 2 3 | 6 11 | 286 | -0.234255 | | 3 2 1 1 | 1 1 3 3 | 11 11 | 291 | 0.891838 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9534 Printed all single excitations greater than 0.012729 Printed all double excitations greater than 0.199595 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 2960 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 0.0709090313 1.9295328943 2 0.0833528575 2.2681466295 3 0.3863919744 10.5142604703 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -112.719173623163016 @@ 4 2 -112.706729796983652 @@ 4 3 -112.403690680077645 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 1.9295 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.0972 % Double Excitation Contribution (+/-): 0.3407 % / 2.5622 % ||T1||/||T2|| : 5.7835 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 | 12 | | 0.691922 | | 3 2 | 1 1 | 7 | | 0.691921 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 8 2 2 | 4 19 | (-) 1076 | 0.064645 | | 3 1 2 1 | 3 7 1 2 | 9 18 | (-) 1065 | 0.053826 | | 3 1 2 1 | 3 8 1 2 | 9 19 | (-) 1081 | 0.051768 | | 3 1 2 1 | 5 10 1 3 | 11 32 | (-) 1291 | 0.051768 | | 2 1 3 1 | 5 9 1 3 | 16 31 | (-) 1280 | 0.053826 | | 2 1 3 1 | 5 10 1 3 | 16 32 | (-) 1296 | 0.064645 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9884 Printed all single excitations greater than 0.197076 Printed all double excitations greater than 0.034075 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 : 96.2201 % Double Excitation Contribution (+/-): 0.2953 % / 3.4846 % ||T1||/||T2|| : 5.0454 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 | 12 | | -0.688997 | | 3 2 | 1 1 | 7 | | 0.688996 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 8 2 2 | 4 19 | (-) 1076 | 0.081352 | | 3 1 2 1 | 3 7 1 2 | 9 18 | (-) 1065 | 0.051916 | | 3 1 2 1 | 3 8 1 2 | 9 19 | (-) 1081 | 0.060801 | | 3 1 2 1 | 5 10 1 3 | 11 32 | (-) 1291 | -0.060801 | | 2 1 3 1 | 5 9 1 3 | 16 31 | (-) 1280 | -0.051916 | | 2 1 3 1 | 5 10 1 3 | 16 32 | (-) 1296 | -0.081353 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9876 Printed all single excitations greater than 0.196184 Printed all double excitations greater than 0.038884 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.5143 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0922 % Double Excitation Contribution (+/-): 5.4530 % / 94.4548 % ||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 | 12 | | 0.019843 | | 3 2 | 1 1 | 7 | | -0.019843 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 2 | 11 6 | (-) 151 | -0.254547 | | 3 2 1 1 | 1 1 2 3 | 6 11 | (+) 286 | -0.220087 | | 3 2 1 1 | 1 1 2 3 | 6 11 | (-) 286 | -0.254547 | | 3 2 1 1 | 1 1 3 3 | 11 11 | (-) 291 | 0.859216 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9576 Printed all single excitations greater than 0.006073 Printed all double excitations greater than 0.199908 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 43 Number of t2 amplitudes : 1894 Total number of amplitudes in ccsd : 1937 Iter. 1: Coupled cluster RSTAR energy : -112.7900826544502166 Iter. 1: Coupled cluster CC3 energy : -112.8702953789383514 Iter. 2: Coupled cluster CC3 energy : -112.8630721436820750 Iter. 3: Coupled cluster CC3 energy : -112.8880501685993636 Iter. 4: Coupled cluster CC3 energy : -112.8985988275278345 Iter. 5: Coupled cluster CC3 energy : -112.8974491118889034 Iter. 6: Coupled cluster CC3 energy : -112.8978658266967301 Iter. 7: Coupled cluster CC3 energy : -112.8977694107713461 Iter. 8: Coupled cluster CC3 energy : -112.8978110169744866 Iter. 9: Coupled cluster CC3 energy : -112.8978072654874154 Iter. 10: Coupled cluster CC3 energy : -112.8978033485311983 Iter. 11: Coupled cluster CC3 energy : -112.8978024074596931 Iter. 12: Coupled cluster CC3 energy : -112.8978020062083516 Iter. 13: Coupled cluster CC3 energy : -112.8978017388623982 Iter. 14: Coupled cluster CC3 energy : -112.8978015142189975 Iter. 15: Coupled cluster CC3 energy : -112.8978015013091465 Iter. 16: Coupled cluster CC3 energy : -112.8978015055642175 CC3 energy converged to within 0.10D-07 is -112.897801505564 Final 2-norm of the CC vector function: 6.61720268D-08 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -112.4172265662 Total RSTAR energy: -112.7900826545 Total CC3 energy: -112.8978015056 +--------------------------------------------+ ! 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: 1937 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= 0.455803 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.0441410584 1.2011392994 2 0.1433221290 3.8999935188 3 0.1667879395 4.5385307034 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -112.853660447168252 @@ 1 2 -112.754479376536551 @@ 1 3 -112.731013566060014 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 1.2011 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 29.9383 % Double Excitation Contribution : 70.0617 % ||T1||/||T2|| : 0.6537 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 | 34 | | 0.381522 | | 3 3 | 1 1 | 39 | | 0.381522 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 1 1 1 1 | 34 34 | 595 | 0.219403 | | 3 2 3 2 | 1 1 1 1 | 39 34 | 775 | 0.698372 | | 3 3 3 3 | 1 1 1 1 | 39 39 | 780 | 0.219403 | | 2 3 3 2 | 1 1 1 1 | 12 7 | 1831 | -0.196991 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9560 Printed all single excitations greater than 0.109432 Printed all double excitations greater than 0.167406 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 3.9000 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 69.7073 % Double Excitation Contribution : 30.2927 % ||T1||/||T2|| : 1.5169 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 | 34 | | 0.584554 | | 3 3 | 1 1 | 39 | | -0.584554 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 1 1 1 1 | 34 34 | 595 | -0.344396 | | 2 2 2 2 | 2 1 1 1 | 35 34 | 629 | -0.115816 | | 3 3 3 3 | 1 1 1 1 | 39 39 | 780 | 0.344396 | | 3 3 3 3 | 2 1 1 1 | 40 39 | 819 | 0.115816 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9734 Printed all single excitations greater than 0.166982 Printed all double excitations greater than 0.110078 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 4.5385 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 68.8957 % Double Excitation Contribution : 31.1043 % ||T1||/||T2|| : 1.4883 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 23 | | -0.312053 | | 2 2 | 1 1 | 34 | | 0.540308 | | 3 3 | 1 1 | 39 | | 0.540308 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 1 1 3 | 34 23 | 584 | -0.118938 | | 3 1 3 1 | 1 1 1 3 | 39 23 | 764 | -0.118938 | | 3 2 3 2 | 1 1 1 1 | 39 34 | 775 | 0.309470 | | 2 3 3 2 | 1 1 1 1 | 12 7 | 1831 | -0.368553 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9701 Printed all single excitations greater than 0.166007 Printed all double excitations greater than 0.111543 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 2.44562330D-01-2.11481859D-02 *** CCRED WARNING **** COMPLEX VALUE. 3 2.44562330D-01 2.11481859D-02 *** CCRED WARNING **** COMPLEX VALUE. REDUCED EIGENVALUES real part: Column 1 1 0.16242673 2 0.24456233 3 0.24456233 ==== End of matrix output ==== REDUCED EIGENVALUES imaginary part: Column 1 2 -0.02114819 3 0.02114819 ==== End of matrix output ==== **WARNING CCRED: COMPLEX EIGENVALUES. 2 2.35854999D-01 3.15477286D-02 *** CCRED WARNING **** COMPLEX VALUE. 3 2.35854999D-01-3.15477286D-02 *** CCRED WARNING **** COMPLEX VALUE. REDUCED EIGENVALUES real part: Column 1 1 0.16209404 2 0.23585500 3 0.23585500 ==== End of matrix output ==== REDUCED EIGENVALUES imaginary part: Column 1 2 0.03154773 3 -0.03154773 ==== End of matrix output ==== **WARNING CCRED: COMPLEX EIGENVALUES. 2 2.34193100D-01-3.69128479D-02 *** CCRED WARNING **** COMPLEX VALUE. 3 2.34193100D-01 3.69128479D-02 *** CCRED WARNING **** COMPLEX VALUE. REDUCED EIGENVALUES real part: Column 1 1 0.15818950 2 0.23419310 3 0.23419310 ==== End of matrix output ==== REDUCED EIGENVALUES imaginary part: Column 1 2 -0.03691285 3 0.03691285 ==== End of matrix output ==== **WARNING CCRED: COMPLEX EIGENVALUES. 2 2.33629146D-01 3.73875770D-02 *** CCRED WARNING **** COMPLEX VALUE. 3 2.33629146D-01-3.73875770D-02 *** CCRED WARNING **** COMPLEX VALUE. REDUCED EIGENVALUES real part: Column 1 1 0.15742102 2 0.23362915 3 0.23362915 ==== End of matrix output ==== REDUCED EIGENVALUES imaginary part: Column 1 2 0.03738758 3 -0.03738758 ==== End of matrix output ==== **WARNING CCRED: COMPLEX EIGENVALUES. 2 2.33453014D-01 3.78964853D-02 *** CCRED WARNING **** COMPLEX VALUE. 3 2.33453014D-01-3.78964853D-02 *** CCRED WARNING **** COMPLEX VALUE. REDUCED EIGENVALUES real part: Column 1 1 0.15709487 2 0.23345301 3 0.23345301 ==== End of matrix output ==== REDUCED EIGENVALUES imaginary part: Column 1 2 0.03789649 3 -0.03789649 ==== End of matrix output ==== **WARNING CCRED: COMPLEX EIGENVALUES. 2 2.33377137D-01 3.79061670D-02 *** CCRED WARNING **** COMPLEX VALUE. 3 2.33377137D-01-3.79061670D-02 *** CCRED WARNING **** COMPLEX VALUE. REDUCED EIGENVALUES real part: Column 1 1 0.15683655 2 0.23337714 3 0.23337714 ==== End of matrix output ==== REDUCED EIGENVALUES imaginary part: Column 1 2 0.03790617 3 -0.03790617 ==== End of matrix output ==== **WARNING CCRED: COMPLEX EIGENVALUES. 2 2.33288368D-01 3.79122942D-02 *** CCRED WARNING **** COMPLEX VALUE. 3 2.33288368D-01-3.79122942D-02 *** CCRED WARNING **** COMPLEX VALUE. REDUCED EIGENVALUES real part: Column 1 1 0.15689132 2 0.23328837 3 0.23328837 ==== End of matrix output ==== REDUCED EIGENVALUES imaginary part: Column 1 2 0.03791229 3 -0.03791229 ==== End of matrix output ==== **WARNING CCRED: COMPLEX EIGENVALUES. 2 2.33350892D-01 3.78996370D-02 *** CCRED WARNING **** COMPLEX VALUE. 3 2.33350892D-01-3.78996370D-02 *** CCRED WARNING **** COMPLEX VALUE. REDUCED EIGENVALUES real part: Column 1 1 0.15690988 2 0.23335089 3 0.23335089 ==== End of matrix output ==== REDUCED EIGENVALUES imaginary part: Column 1 2 0.03789964 3 -0.03789964 ==== End of matrix output ==== **WARNING CCRED: COMPLEX EIGENVALUES. 2 2.33347581D-01 3.79356575D-02 *** CCRED WARNING **** COMPLEX VALUE. 3 2.33347581D-01-3.79356575D-02 *** CCRED WARNING **** COMPLEX VALUE. REDUCED EIGENVALUES real part: Column 1 1 0.15690830 2 0.23334758 3 0.23334758 ==== End of matrix output ==== REDUCED EIGENVALUES imaginary part: Column 1 2 0.03793566 3 -0.03793566 ==== End of matrix output ==== **WARNING CCRED: COMPLEX EIGENVALUES. 2 2.33352679D-01 3.79714697D-02 *** CCRED WARNING **** COMPLEX VALUE. 3 2.33352679D-01-3.79714697D-02 *** CCRED WARNING **** COMPLEX VALUE. REDUCED EIGENVALUES real part: Column 1 1 0.15690830 2 0.23335268 3 0.23335268 ==== End of matrix output ==== REDUCED EIGENVALUES imaginary part: Column 1 2 0.03797147 3 -0.03797147 ==== End of matrix output ==== **WARNING CCRED: COMPLEX EIGENVALUES. 2 2.33270785D-01 3.79367113D-02 *** CCRED WARNING **** COMPLEX VALUE. 3 2.33270785D-01-3.79367113D-02 *** CCRED WARNING **** COMPLEX VALUE. REDUCED EIGENVALUES real part: Column 1 1 0.15690830 2 0.23327079 3 0.23327079 ==== End of matrix output ==== REDUCED EIGENVALUES imaginary part: Column 1 2 0.03793671 3 -0.03793671 ==== End of matrix output ==== **WARNING CCRED: COMPLEX EIGENVALUES. 2 2.33216202D-01 3.79108493D-02 *** CCRED WARNING **** COMPLEX VALUE. 3 2.33216202D-01-3.79108493D-02 *** CCRED WARNING **** COMPLEX VALUE. REDUCED EIGENVALUES real part: Column 1 1 0.15690830 2 0.23321620 3 0.23321620 ==== End of matrix output ==== REDUCED EIGENVALUES imaginary part: Column 1 2 0.03791085 3 -0.03791085 ==== End of matrix output ==== **WARNING CCRED: COMPLEX EIGENVALUES. 2 2.33247359D-01 3.78706340D-02 *** CCRED WARNING **** COMPLEX VALUE. 3 2.33247359D-01-3.78706340D-02 *** CCRED WARNING **** COMPLEX VALUE. REDUCED EIGENVALUES real part: Column 1 1 0.15690830 2 0.23324736 3 0.23324736 ==== 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 2.33290641D-01 3.78685742D-02 *** CCRED WARNING **** COMPLEX VALUE. 3 2.33290641D-01-3.78685742D-02 *** CCRED WARNING **** COMPLEX VALUE. REDUCED EIGENVALUES real part: Column 1 1 0.15690830 2 0.23329064 3 0.23329064 ==== End of matrix output ==== REDUCED EIGENVALUES imaginary part: Column 1 2 0.03786857 3 -0.03786857 ==== End of matrix output ==== **WARNING CCRED: COMPLEX EIGENVALUES. 2 2.33262044D-01 3.78710008D-02 *** CCRED WARNING **** COMPLEX VALUE. 3 2.33262044D-01-3.78710008D-02 *** CCRED WARNING **** COMPLEX VALUE. REDUCED EIGENVALUES real part: Column 1 1 0.15690830 2 0.23326204 3 0.23326204 ==== End of matrix output ==== REDUCED EIGENVALUES imaginary part: Column 1 2 0.03787100 3 -0.03787100 ==== End of matrix output ==== **WARNING CCRED: COMPLEX EIGENVALUES. 2 2.33269375D-01 3.78376537D-02 *** CCRED WARNING **** COMPLEX VALUE. 3 2.33269375D-01-3.78376537D-02 *** CCRED WARNING **** COMPLEX VALUE. REDUCED EIGENVALUES real part: Column 1 1 0.15690830 2 0.23326937 3 0.23326937 ==== End of matrix output ==== REDUCED EIGENVALUES imaginary part: Column 1 2 0.03783765 3 -0.03783765 ==== End of matrix output ==== **WARNING CCRED: COMPLEX EIGENVALUES. 2 2.33242848D-01 3.77966319D-02 *** CCRED WARNING **** COMPLEX VALUE. 3 2.33242848D-01-3.77966319D-02 *** CCRED WARNING **** COMPLEX VALUE. REDUCED EIGENVALUES real part: Column 1 1 0.15690830 2 0.23324285 3 0.23324285 ==== End of matrix output ==== REDUCED EIGENVALUES imaginary part: Column 1 2 0.03779663 3 -0.03779663 ==== End of matrix output ==== **WARNING CCRED: COMPLEX EIGENVALUES. 2 2.33218489D-01 3.78018991D-02 *** CCRED WARNING **** COMPLEX VALUE. 3 2.33218489D-01-3.78018991D-02 *** CCRED WARNING **** COMPLEX VALUE. REDUCED EIGENVALUES real part: Column 1 1 0.15690830 2 0.23321849 3 0.23321849 ==== End of matrix output ==== REDUCED EIGENVALUES imaginary part: Column 1 2 0.03780190 3 -0.03780190 ==== End of matrix output ==== **WARNING CCRED: COMPLEX EIGENVALUES. 2 2.33206959D-01 3.77885039D-02 *** CCRED WARNING **** COMPLEX VALUE. 3 2.33206959D-01-3.77885039D-02 *** CCRED WARNING **** COMPLEX VALUE. REDUCED EIGENVALUES real part: Column 1 1 0.15690830 2 0.23320696 3 0.23320696 ==== End of matrix output ==== REDUCED EIGENVALUES imaginary part: Column 1 2 0.03778850 3 -0.03778850 ==== End of matrix output ==== **WARNING CCRED: COMPLEX EIGENVALUES. 2 2.33219905D-01 3.77664050D-02 *** CCRED WARNING **** COMPLEX VALUE. 3 2.33219905D-01-3.77664050D-02 *** CCRED WARNING **** COMPLEX VALUE. REDUCED EIGENVALUES real part: Column 1 1 0.15690830 2 0.23321991 3 0.23321991 ==== End of matrix output ==== REDUCED EIGENVALUES imaginary part: Column 1 2 0.03776640 3 -0.03776640 ==== End of matrix output ==== **WARNING CCRED: COMPLEX EIGENVALUES. 2 2.33213194D-01 3.77601297D-02 *** CCRED WARNING **** COMPLEX VALUE. 3 2.33213194D-01-3.77601297D-02 *** CCRED WARNING **** COMPLEX VALUE. REDUCED EIGENVALUES real part: Column 1 1 0.15690830 2 0.23321319 3 0.23321319 ==== End of matrix output ==== REDUCED EIGENVALUES imaginary part: Column 1 2 0.03776013 3 -0.03776013 ==== End of matrix output ==== **WARNING CCRED: COMPLEX EIGENVALUES. 2 2.33211351D-01 3.77644881D-02 *** CCRED WARNING **** COMPLEX VALUE. 3 2.33211351D-01-3.77644881D-02 *** CCRED WARNING **** COMPLEX VALUE. REDUCED EIGENVALUES real part: Column 1 1 0.15690830 2 0.23321135 3 0.23321135 ==== End of matrix output ==== REDUCED EIGENVALUES imaginary part: Column 1 2 0.03776449 3 -0.03776449 ==== End of matrix output ==== **WARNING CCRED: COMPLEX EIGENVALUES. 2 2.33211578D-01 3.77741976D-02 *** CCRED WARNING **** COMPLEX VALUE. 3 2.33211578D-01-3.77741976D-02 *** CCRED WARNING **** COMPLEX VALUE. REDUCED EIGENVALUES real part: Column 1 1 0.15690830 2 0.23321158 3 0.23321158 ==== End of matrix output ==== REDUCED EIGENVALUES imaginary part: Column 1 2 0.03777420 3 -0.03777420 ==== End of matrix output ==== **WARNING CCRED: COMPLEX EIGENVALUES. 2 2.33209423D-01 3.77796176D-02 *** CCRED WARNING **** COMPLEX VALUE. 3 2.33209423D-01-3.77796176D-02 *** CCRED WARNING **** COMPLEX VALUE. REDUCED EIGENVALUES real part: Column 1 1 0.15690830 2 0.23320942 3 0.23320942 ==== End of matrix output ==== REDUCED EIGENVALUES imaginary part: Column 1 2 0.03777962 3 -0.03777962 ==== End of matrix output ==== **WARNING CCRED: COMPLEX EIGENVALUES. 2 2.33201025D-01 3.77816672D-02 *** CCRED WARNING **** COMPLEX VALUE. 3 2.33201025D-01-3.77816672D-02 *** CCRED WARNING **** COMPLEX VALUE. REDUCED EIGENVALUES real part: Column 1 1 0.15690830 2 0.23320102 3 0.23320102 ==== End of matrix output ==== REDUCED EIGENVALUES imaginary part: Column 1 2 0.03778167 3 -0.03778167 ==== End of matrix output ==== **WARNING CCRED: COMPLEX EIGENVALUES. 2 2.33199097D-01 3.77835619D-02 *** CCRED WARNING **** COMPLEX VALUE. 3 2.33199097D-01-3.77835619D-02 *** CCRED WARNING **** COMPLEX VALUE. REDUCED EIGENVALUES real part: Column 1 1 0.15690830 2 0.23319910 3 0.23319910 ==== End of matrix output ==== REDUCED EIGENVALUES imaginary part: Column 1 2 0.03778356 3 -0.03778356 ==== End of matrix output ==== **WARNING CCRED: COMPLEX EIGENVALUES. 2 2.33184907D-01 3.77806089D-02 *** CCRED WARNING **** COMPLEX VALUE. 3 2.33184907D-01-3.77806089D-02 *** CCRED WARNING **** COMPLEX VALUE. REDUCED EIGENVALUES real part: Column 1 1 0.15690830 2 0.23318491 3 0.23318491 ==== End of matrix output ==== REDUCED EIGENVALUES imaginary part: Column 1 2 0.03778061 3 -0.03778061 ==== End of matrix output ==== **WARNING CCRED: COMPLEX EIGENVALUES. 2 2.33186915D-01 3.77874031D-02 *** CCRED WARNING **** COMPLEX VALUE. 3 2.33186915D-01-3.77874031D-02 *** CCRED WARNING **** COMPLEX VALUE. REDUCED EIGENVALUES real part: Column 1 1 0.15690830 2 0.23318692 3 0.23318692 ==== End of matrix output ==== REDUCED EIGENVALUES imaginary part: Column 1 2 0.03778740 3 -0.03778740 ==== End of matrix output ==== **WARNING CCRED: COMPLEX EIGENVALUES. 2 2.33183873D-01 3.77936968D-02 *** CCRED WARNING **** COMPLEX VALUE. 3 2.33183873D-01-3.77936968D-02 *** CCRED WARNING **** COMPLEX VALUE. REDUCED EIGENVALUES real part: Column 1 1 0.15690830 2 0.23318387 3 0.23318387 ==== End of matrix output ==== REDUCED EIGENVALUES imaginary part: Column 1 2 0.03779370 3 -0.03779370 ==== End of matrix output ==== **WARNING CCRED: COMPLEX EIGENVALUES. 2 2.33190193D-01 3.77962820D-02 *** CCRED WARNING **** COMPLEX VALUE. 3 2.33190193D-01-3.77962820D-02 *** CCRED WARNING **** COMPLEX VALUE. REDUCED EIGENVALUES real part: Column 1 1 0.15690830 2 0.23319019 3 0.23319019 ==== End of matrix output ==== REDUCED EIGENVALUES imaginary part: Column 1 2 0.03779628 3 -0.03779628 ==== End of matrix output ==== **WARNING CCRED: COMPLEX EIGENVALUES. 2 2.33189285D-01 3.77866458D-02 *** CCRED WARNING **** COMPLEX VALUE. 3 2.33189285D-01-3.77866458D-02 *** CCRED WARNING **** COMPLEX VALUE. REDUCED EIGENVALUES real part: Column 1 1 0.15690830 2 0.23318929 3 0.23318929 ==== End of matrix output ==== REDUCED EIGENVALUES imaginary part: Column 1 2 0.03778665 3 -0.03778665 ==== End of matrix output ==== **WARNING CCRED: COMPLEX EIGENVALUES. 2 2.33189918D-01 3.77794393D-02 *** CCRED WARNING **** COMPLEX VALUE. 3 2.33189918D-01-3.77794393D-02 *** CCRED WARNING **** COMPLEX VALUE. REDUCED EIGENVALUES real part: Column 1 1 0.15690830 2 0.23318992 3 0.23318992 ==== End of matrix output ==== REDUCED EIGENVALUES imaginary part: Column 1 2 0.03777944 3 -0.03777944 ==== End of matrix output ==== **WARNING CCRED: COMPLEX EIGENVALUES. 2 2.33188890D-01 3.77767616D-02 *** CCRED WARNING **** COMPLEX VALUE. 3 2.33188890D-01-3.77767616D-02 *** CCRED WARNING **** COMPLEX VALUE. REDUCED EIGENVALUES real part: Column 1 1 0.15690830 2 0.23318889 3 0.23318889 ==== End of matrix output ==== REDUCED EIGENVALUES imaginary part: Column 1 2 0.03777676 3 -0.03777676 ==== End of matrix output ==== **WARNING CCRED: COMPLEX EIGENVALUES. 2 2.33194741D-01 3.77930145D-02 *** CCRED WARNING **** COMPLEX VALUE. 3 2.33194741D-01-3.77930145D-02 *** CCRED WARNING **** COMPLEX VALUE. REDUCED EIGENVALUES real part: Column 1 1 0.15690830 2 0.23319474 3 0.23319474 ==== End of matrix output ==== REDUCED EIGENVALUES imaginary part: Column 1 2 0.03779301 3 -0.03779301 ==== End of matrix output ==== **WARNING CCRED: COMPLEX EIGENVALUES. 2 2.33189264D-01 3.77838016D-02 *** CCRED WARNING **** COMPLEX VALUE. 3 2.33189264D-01-3.77838016D-02 *** CCRED WARNING **** COMPLEX VALUE. REDUCED EIGENVALUES real part: Column 1 1 0.15690830 2 0.23318926 3 0.23318926 ==== End of matrix output ==== REDUCED EIGENVALUES imaginary part: Column 1 2 0.03778380 3 -0.03778380 ==== End of matrix output ==== **WARNING CCRED: COMPLEX EIGENVALUES. 2 2.33191565D-01 3.77308893D-02 *** CCRED WARNING **** COMPLEX VALUE. 3 2.33191565D-01-3.77308893D-02 *** CCRED WARNING **** COMPLEX VALUE. REDUCED EIGENVALUES real part: Column 1 1 0.15690830 2 0.23319157 3 0.23319157 ==== End of matrix output ==== REDUCED EIGENVALUES imaginary part: Column 1 2 0.03773089 3 -0.03773089 ==== End of matrix output ==== **WARNING CCRED: COMPLEX EIGENVALUES. 2 2.33174393D-01 3.77332043D-02 *** CCRED WARNING **** COMPLEX VALUE. 3 2.33174393D-01-3.77332043D-02 *** CCRED WARNING **** COMPLEX VALUE. REDUCED EIGENVALUES real part: Column 1 1 0.15690830 2 0.23317439 3 0.23317439 ==== End of matrix output ==== REDUCED EIGENVALUES imaginary part: Column 1 2 0.03773320 3 -0.03773320 ==== End of matrix output ==== **WARNING CCRED: COMPLEX EIGENVALUES. 2 2.33174685D-01 3.77360388D-02 *** CCRED WARNING **** COMPLEX VALUE. 3 2.33174685D-01-3.77360388D-02 *** CCRED WARNING **** COMPLEX VALUE. REDUCED EIGENVALUES real part: Column 1 1 0.15690830 2 0.23317468 3 0.23317468 ==== End of matrix output ==== REDUCED EIGENVALUES imaginary part: Column 1 2 0.03773604 3 -0.03773604 ==== End of matrix output ==== **WARNING CCRED: COMPLEX EIGENVALUES. 2 2.33174902D-01 3.77390255D-02 *** CCRED WARNING **** COMPLEX VALUE. 3 2.33174902D-01-3.77390255D-02 *** CCRED WARNING **** COMPLEX VALUE. REDUCED EIGENVALUES real part: Column 1 1 0.15690830 2 0.23317490 3 0.23317490 ==== End of matrix output ==== REDUCED EIGENVALUES imaginary part: Column 1 2 0.03773903 3 -0.03773903 ==== End of matrix output ==== **WARNING CCRED: COMPLEX EIGENVALUES. 2 2.33169869D-01 3.77337245D-02 *** CCRED WARNING **** COMPLEX VALUE. 3 2.33169869D-01-3.77337245D-02 *** CCRED WARNING **** COMPLEX VALUE. REDUCED EIGENVALUES real part: Column 1 1 0.15690830 2 0.23316987 3 0.23316987 ==== End of matrix output ==== REDUCED EIGENVALUES imaginary part: Column 1 2 0.03773372 3 -0.03773372 ==== 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 14:41:51 2019 Host name : nazare063.cluster Reason: *** CCEQ_SOL-MAX. MICROITERATIONS REACHED Total CPU time used in DALTON: 7 minutes 6 seconds Total wall time used in DALTON: 49.80 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 ========================