************************************************************************ *************** 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 15:39:05 2019 Host name : nazare064.cluster * Work memory size : 6400000000 = 47.684 gigabytes. * Directories for basis set searches: 1) /home/CEISAM/jacquemin-d/TITOU/BF/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=5.0 Atoms=1 B 0.0000000 0.0000000000 0.000 Charge=9.0 Atoms=1 F 0.00000000 0.0000000000 3.100 ******************************************************************* *********** 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: 5.00000 Number of symmetry independent centers: 1 Number of basis sets to read; 2 Basis set file used for this atomic type with Z = 5 : "/home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis/cc-pVDZ" Atomic type no. 2 -------------------- Nuclear charge: 9.00000 Number of symmetry independent centers: 1 Number of basis sets to read; 2 Basis set file used for this atomic type with Z = 9 : "/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 ---------------------------- 9 : 0.00000000 0.00000000 1.13733596 Isotope 1 5 : 0.00000000 0.00000000 -1.96266404 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 --------------- B 11.009305 F 18.998403 Total mass: 30.007708 amu Natural abundance: 80.100 % 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 ---------------------------------------------------------------------- B 1 5.0000 27 15 [9s4p1d|3s2p1d] F 1 9.0000 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 B : 1 x 0.0000000000 2 y 0.0000000000 3 z -1.9626640362 F : 4 x 0.0000000000 5 y 0.0000000000 6 z 1.1373359638 Symmetry Coordinates -------------------- Number of coordinates in each symmetry: 2 2 2 0 Symmetry A1 ( 1) 1 B z 3 2 F z 6 Symmetry B1 ( 2) 3 B x 1 4 F x 4 Symmetry B2 ( 3) 5 B y 2 6 F y 5 Interatomic separations (in Angstrom): -------------------------------------- B F ------ ------ B : 0.000000 F : 1.640449 0.000000 Max interatomic separation is 1.6404 Angstrom ( 3.1000 Bohr) between atoms 2 and 1, "F " and "B ". Min YX interatomic separation is 1.6404 Angstrom ( 3.1000 Bohr) Bond distances (Angstrom): -------------------------- atom 1 atom 2 distance ------ ------ -------- bond distance: F B 1.640449 Principal moments of inertia (u*A**2) and principal axes -------------------------------------------------------- IA 0.000000 0.000000 0.000000 1.000000 IB 18.757279 0.000000 1.000000 0.000000 IC 18.757279 1.000000 0.000000 0.000000 Rotational constants -------------------- @ The molecule is linear. B = 26943.09 MHz ( 0.898725 cm-1) @ Nuclear repulsion energy : 14.516129032258 Hartree Symmetry Orbitals ----------------- Number of orbitals in each symmetry: 16 6 6 2 Symmetry A1 ( 1) 1 B s 1 2 B s 2 3 B s 3 4 B pz 6 5 B pz 9 6 B dxx 10 7 B dyy 13 8 B dzz 15 9 F s 16 10 F s 17 11 F s 18 12 F pz 21 13 F pz 24 14 F dxx 25 15 F dyy 28 16 F dzz 30 Symmetry B1 ( 2) 17 B px 4 18 B px 7 19 B dxz 12 20 F px 19 21 F px 22 22 F dxz 27 Symmetry B2 ( 3) 23 B py 5 24 B py 8 25 B dyz 14 26 F py 20 27 F py 23 28 F dyz 29 Symmetry A2 ( 4) 29 B dxy 11 30 F 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 0.42270349 1.07440504 3.58382946 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 -26.383408 -7.696827 -1.653813 -0.794890 -0.428162 -0.228001 Huckel EWMO eigenvalues for symmetry : 2 -0.746872 -0.293028 Huckel EWMO eigenvalues for symmetry : 3 -0.746872 -0.293028 ********************************************************************** *SIRIUS* a direct, restricted step, second order MCSCF program * ********************************************************************** Date and time (Linux) : Wed Oct 9 15:39:05 2019 Host name : nazare064.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 -123.953618139 1.22D+00 -1.24D+02 5 1 1 0 Virial theorem: -V/T = 1.992052 @ MULPOP B 0.57; F -0.57; 1 Level shift: doubly occupied orbital energies shifted by -2.00D-01 ----------------------------------------------------------------------------- @ 2 -124.028561798 5.77D-01 -7.49D-02 5 1 1 0 Virial theorem: -V/T = 2.011280 @ MULPOP B 0.37; F -0.37; 2 Level shift: doubly occupied orbital energies shifted by -1.00D-01 ----------------------------------------------------------------------------- @ 3 -124.043386413 1.23D-01 -1.48D-02 5 1 1 0 Virial theorem: -V/T = 2.002878 @ MULPOP B 0.44; F -0.44; 3 Level shift: doubly occupied orbital energies shifted by -2.50D-02 ----------------------------------------------------------------------------- @ 4 -124.045435121 4.58D-02 -2.05D-03 5 1 1 0 Virial theorem: -V/T = 2.003850 @ MULPOP B 0.44; F -0.44; 4 Level shift: doubly occupied orbital energies shifted by -1.25D-02 ----------------------------------------------------------------------------- @ 5 -124.045915344 1.69D-02 -4.80D-04 5 1 1 0 Virial theorem: -V/T = 2.003743 @ MULPOP B 0.44; F -0.44; ----------------------------------------------------------------------------- @ 6 -124.045993680 2.17D-03 -7.83D-05 5 1 1 0 Virial theorem: -V/T = 2.003740 @ MULPOP B 0.43; F -0.43; ----------------------------------------------------------------------------- @ 7 -124.045994598 2.66D-04 -9.19D-07 5 1 1 0 Virial theorem: -V/T = 2.003744 @ MULPOP B 0.43; F -0.43; ----------------------------------------------------------------------------- @ 8 -124.045994609 3.00D-05 -1.07D-08 5 1 1 0 Virial theorem: -V/T = 2.003742 @ MULPOP B 0.43; F -0.43; ----------------------------------------------------------------------------- @ 9 -124.045994609 7.45D-06 -1.20D-10 5 1 1 0 Virial theorem: -V/T = 2.003743 @ MULPOP B 0.43; F -0.43; ----------------------------------------------------------------------------- @ 10 -124.045994609 9.52D-07 -3.95D-12 5 1 1 0 @ *** DIIS converged in 10 iterations ! @ Converged SCF energy, gradient: -124.045994608921 9.52D-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 -26.28166772 -7.79355028 -1.53179606 -0.69661229 -0.44867422 0.18997884 0.41547243 0.49310465 0.86131050 1.06466405 1.60628929 1.65743063 2.28339046 4.01614879 4.23510730 8.10803345 2 B1 -0.61244193 0.04906752 0.44945348 0.91501052 1.58848548 4.07583005 3 B2 -0.61244193 0.04906752 0.44945348 0.91501052 1.58848548 4.07583005 4 A2 0.86131050 4.01614879 E(LUMO) : 0.04906752 au (symmetry 2) - E(HOMO) : -0.44867422 au (symmetry 1) ------------------------------------------ gap : 0.49774174 au --- Writing SIRIFC interface file CPU and wall time for SCF : 0.033 0.008 .-----------------------------------. | --- Final results from SIRIUS --- | `-----------------------------------' @ Spin multiplicity: 1 @ Spatial symmetry: 1 ( irrep A1 in C2v ) @ Total charge of molecule: 0 @ Final HF energy: -124.045994608921 @ Nuclear repulsion: 14.516129032258 @ Electronic energy: -138.562123641179 @ Final gradient norm: 0.000000952156 Date and time (Linux) : Wed Oct 9 15:39:05 2019 Host name : nazare064.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 B :s 0.0000 0.9998 -0.0061 -0.0138 -0.0096 0.0161 -0.6097 2 B :s 0.0001 0.0005 0.0930 -0.6144 -0.8419 -0.2386 -2.6614 3 B :s 0.0004 0.0026 -0.0282 0.2054 -0.0442 -0.2465 3.6033 4 B :pz 0.0006 0.0042 0.0783 -0.2087 0.4482 -0.5026 0.4886 5 B :pz 0.0002 -0.0025 -0.0254 0.1147 -0.0846 -0.7080 -0.4451 6 B :dxx -0.0001 -0.0011 -0.0051 0.0029 -0.0053 -0.0144 -0.1740 7 B :dyy -0.0001 -0.0011 -0.0051 0.0029 -0.0053 -0.0144 -0.1740 8 B :dzz 0.0002 -0.0001 0.0101 -0.0211 0.0254 0.0168 -0.1952 9 F :s 1.0005 0.0002 -0.0063 0.0041 -0.0015 -0.0250 -0.0003 10 F :s 0.0032 0.0010 0.9479 0.1890 0.0396 0.1957 -0.0623 11 F :s -0.0017 -0.0019 0.0138 0.0406 0.0237 0.5085 -0.1222 12 F :pz -0.0009 -0.0008 -0.0457 0.7536 -0.3994 -0.3255 -0.0453 13 F :pz 0.0011 0.0017 -0.0002 0.0122 -0.0294 -0.1456 -0.0002 14 F :dxx -0.0005 0.0001 -0.0020 0.0022 -0.0014 -0.0116 0.0018 15 F :dyy -0.0005 0.0001 -0.0020 0.0022 -0.0014 -0.0116 0.0018 16 F :dzz -0.0006 0.0000 0.0018 -0.0097 0.0018 -0.0118 -0.0011 Orbital 8 9 10 11 12 13 14 1 B :s -0.2178 0.0000 0.0267 -0.0509 0.1955 0.0135 -0.0000 2 B :s -1.0856 -0.0000 0.4026 1.0806 2.2183 -0.0085 -0.0000 3 B :s 1.2325 -0.0000 0.2369 0.6957 -0.1663 -0.5625 0.0000 4 B :pz -1.6077 -0.0000 0.5962 -0.6029 0.0506 -0.8008 0.0000 5 B :pz 1.7656 0.0000 -0.0098 0.4217 -0.2279 -0.2126 -0.0000 6 B :dxx -0.0665 -0.4998 -0.3939 -0.5623 -0.4776 0.0990 -0.0182 7 B :dyy -0.0665 0.4998 -0.3939 -0.5623 -0.4776 0.0990 0.0182 8 B :dzz 0.0548 -0.0000 0.6603 -0.5516 -0.7987 -0.4248 0.0000 9 F :s 0.0395 0.0000 -0.0300 0.1004 -0.0908 -0.6993 -0.0000 10 F :s 0.1296 0.0000 -0.4061 0.4919 -0.3158 -2.8044 -0.0000 11 F :s -0.4840 -0.0000 -0.3354 -0.5185 0.7372 4.4242 0.0000 12 F :pz -0.4113 -0.0000 -0.0458 0.9556 -0.8896 0.3906 0.0000 13 F :pz 0.0769 -0.0000 0.7759 -1.5154 0.7849 -1.1362 -0.0000 14 F :dxx 0.0190 -0.0058 -0.0112 0.0321 -0.0286 -0.1162 0.5001 15 F :dyy 0.0190 0.0058 -0.0112 0.0321 -0.0286 -0.1162 -0.5001 16 F :dzz -0.0015 -0.0000 -0.0019 0.0144 -0.0124 -0.2036 -0.0000 Orbital 15 1 B :s -0.0562 2 B :s -0.1863 3 B :s 0.2220 4 B :pz -0.5295 5 B :pz 0.1706 8 B :dzz -0.2841 9 F :s -0.1571 10 F :s -0.6426 11 F :s 0.9932 12 F :pz 0.1285 13 F :pz -0.4888 14 F :dxx -0.2935 15 F :dyy -0.2935 16 F :dzz 0.5916 Molecular orbitals for symmetry species 2 (B1 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 1 B :px -0.1228 -0.7217 1.6613 -0.0700 -0.0430 0.0649 2 B :px -0.0068 -0.3313 -1.8044 0.1184 -0.2194 0.0033 3 B :dxz -0.0370 0.0058 0.0314 1.0054 -0.3740 0.1732 4 F :px -0.9305 0.2324 -0.0032 -0.3537 -1.3261 0.0659 5 F :px -0.0400 0.0757 0.0675 0.0843 1.7966 -0.1337 6 F :dxz 0.0103 0.0048 -0.0074 -0.0282 0.0314 1.0073 Molecular orbitals for symmetry species 3 (B2 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 1 B :py -0.1228 -0.7217 1.6613 -0.0700 -0.0430 0.0649 2 B :py -0.0068 -0.3313 -1.8044 0.1184 -0.2194 0.0033 3 B :dyz -0.0370 0.0058 0.0314 1.0054 -0.3740 0.1732 4 F :py -0.9305 0.2324 -0.0032 -0.3537 -1.3261 0.0659 5 F :py -0.0400 0.0757 0.0675 0.0843 1.7966 -0.1337 6 F :dyz 0.0103 0.0048 -0.0074 -0.0282 0.0314 1.0073 Molecular orbitals for symmetry species 4 (A2 ) ------------------------------------------------ Orbital 1 2 1 B :dxy -0.9996 -0.0363 2 F :dxy -0.0117 1.0002 Total CPU time used in SIRIUS : 0.06 seconds Total wall time used in SIRIUS : 0.01 seconds Date and time (Linux) : Wed Oct 9 15:39:05 2019 Host name : nazare064.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 -26.2817 Freezing HF-orbital 2 of symmetry 1 and with orbital energy -7.7936 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 : -124.3070663920654368 Iter. 1: Coupled cluster CC2 energy : -124.3063487899492117 Iter. 2: Coupled cluster CC2 energy : -124.3130051715738631 Iter. 3: Coupled cluster CC2 energy : -124.3171635729829916 Iter. 4: Coupled cluster CC2 energy : -124.3179327377952461 Iter. 5: Coupled cluster CC2 energy : -124.3179834899896008 Iter. 6: Coupled cluster CC2 energy : -124.3179998513825097 Iter. 7: Coupled cluster CC2 energy : -124.3180260442402272 Iter. 8: Coupled cluster CC2 energy : -124.3180217520023376 Iter. 9: Coupled cluster CC2 energy : -124.3180209049328653 Iter. 10: Coupled cluster CC2 energy : -124.3180216231224620 Iter. 11: Coupled cluster CC2 energy : -124.3180215145501109 Iter. 12: Coupled cluster CC2 energy : -124.3180216156254829 Iter. 13: Coupled cluster CC2 energy : -124.3180216154261615 CC2 energy converged to within 0.10D-07 is -124.318021615426 Final 2-norm of the CC vector function: 3.88964214D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -124.0459946089 Total MP2 energy: -124.3070663921 Total CC2 energy: -124.3180216154 +--------------------------------------------+ ! 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. 23 Start vector guessed from diagonal ... selected element no. 34 Start vector guessed from diagonal ... selected element no. 39 SYMMETRY CLASS NR. 1 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2552612171 6.9460110530 2 0.2614889796 7.1154770914 3 0.3838093227 10.4439829421 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -124.062760398304320 @@ 1 2 -124.056532635795335 @@ 1 3 -123.934212292770980 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.9460 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.0158 % Double Excitation Contribution : 7.9842 % ||T1||/||T2|| : 3.3948 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 | | -0.669421 | | 3 3 | 1 1 | 39 | | 0.669421 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 1 1 3 | 34 23 | 584 | -0.063780 | | 3 1 3 1 | 1 1 1 3 | 39 23 | 764 | 0.063780 | | 2 2 2 2 | 1 1 1 1 | 34 34 | 595 | 0.112628 | | 3 3 3 3 | 1 1 1 1 | 39 39 | 780 | -0.112628 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9642 Printed all single excitations greater than 0.191850 Printed all double excitations greater than 0.056513 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.1155 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.3801 % Double Excitation Contribution : 10.6199 % ||T1||/||T2|| : 2.9011 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 | | 0.213192 | | 2 2 | 1 1 | 34 | | 0.636388 | | 3 3 | 1 1 | 39 | | 0.636388 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 1 1 1 1 | 34 34 | 595 | -0.108982 | | 3 2 3 2 | 1 1 1 1 | 39 34 | 775 | -0.183032 | | 3 3 3 3 | 1 1 1 1 | 39 39 | 780 | -0.108982 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9553 Printed all single excitations greater than 0.189082 Printed all double excitations greater than 0.065176 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.4440 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.5018 % Double Excitation Contribution : 4.4982 % ||T1||/||T2|| : 4.6077 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 | | 0.922050 | | 2 2 | 1 1 | 34 | | -0.195714 | | 3 3 | 1 1 | 39 | | -0.195714 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 3 3 | 24 23 | 299 | 0.046357 | | 1 1 1 1 | 3 1 3 3 | 25 23 | 323 | -0.046361 | | 2 1 2 1 | 1 1 1 2 | 34 12 | 573 | 0.067356 | | 3 1 3 1 | 1 1 1 2 | 39 12 | 753 | 0.067356 | | 3 2 3 2 | 1 1 1 1 | 39 34 | 775 | 0.065598 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9718 Printed all single excitations greater than 0.195450 Printed all double excitations greater than 0.042418 -------------------------- 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. 23 Start vector guessed from diagonal ... selected element no. 34 Start vector guessed from diagonal ... selected element no. 39 SYMMETRY CLASS NR. 1 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2447092123 6.6588763951 2 0.2521107928 6.8602836453 3 0.2764677243 7.5230694665 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -124.073312403145835 @@ 1 2 -124.065910822666112 @@ 1 3 -124.041553891166004 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.6589 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.0041 % Double Excitation Contribution (+/-): 1.6695 % / 1.3264 % ||T1||/||T2|| : 5.6903 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 | | 0.685413 | | 3 3 | 1 1 | 39 | | 0.685413 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 1 1 3 | 34 23 | (+) 584 | 0.035775 | | 3 1 3 1 | 1 1 1 3 | 39 23 | (+) 764 | 0.035775 | | 3 2 3 2 | 1 1 1 1 | 39 34 | (+) 775 | -0.086008 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9744 Printed all single excitations greater than 0.196981 Printed all double excitations greater than 0.034617 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.8603 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.7532 % Double Excitation Contribution (+/-): 0.9301 % / 2.3167 % ||T1||/||T2|| : 5.4589 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 | | -0.686234 | | 3 3 | 1 1 | 39 | | 0.686234 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 39 34 | (-) 775 | 0.096237 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9752 Printed all single excitations greater than 0.196726 Printed all double excitations greater than 0.036038 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.5231 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2995 % Double Excitation Contribution (+/-): 0.2069 % / 0.4935 % ||T1||/||T2|| : 11.9065 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 | | 0.946850 | | 1 1 | 3 3 | 25 | | 0.283481 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 3 2 | 23 12 | (-) 265 | -0.017292 | | 2 1 2 1 | 1 1 1 2 | 34 12 | (+) 573 | 0.021234 | | 2 1 2 1 | 1 1 1 2 | 34 12 | (-) 573 | 0.022388 | | 3 1 3 1 | 1 1 1 2 | 39 12 | (+) 753 | 0.021234 | | 3 1 3 1 | 1 1 1 2 | 39 12 | (-) 753 | 0.022388 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9895 Printed all single excitations greater than 0.199298 Printed all double excitations greater than 0.016739 ******************************************************************************* -------------------------- 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. 6 Start vector guessed from diagonal ... selected element no. 16 SYMMETRY CLASS NR. 2 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2119857664 5.7684261359 2 0.3884384144 10.5699469371 3 0.4050649839 11.0223789072 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -124.106035849050514 @@ 2 2 -123.929583200990294 @@ 2 3 -123.912956631514945 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.7684 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.6106 % Double Excitation Contribution : 4.3894 % ||T1||/||T2|| : 4.6671 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 | | -0.239060 | | 2 1 | 1 3 | 11 | | 0.931010 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 9 1 1 | 3 9 | 227 | 0.048733 | | 2 1 1 1 | 5 9 1 1 | 5 9 | 229 | 0.043815 | | 2 1 1 1 | 4 9 3 1 | 14 9 | 238 | -0.064777 | | 2 1 1 1 | 2 10 1 1 | 2 10 | 254 | 0.067863 | | 2 1 1 1 | 3 6 2 2 | 8 17 | 456 | -0.043301 | | 1 1 2 1 | 1 9 1 1 | 16 9 | 240 | -0.042062 | | 1 1 2 1 | 10 9 1 1 | 25 9 | 249 | 0.077939 | | 3 3 2 1 | 5 3 1 2 | 11 8 | 1327 | -0.043301 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9740 Printed all single excitations greater than 0.195561 Printed all double excitations greater than 0.041902 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.5699 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.7170 % Double Excitation Contribution : 7.2830 % ||T1||/||T2|| : 3.5680 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 | | 0.786985 | | 2 1 | 1 2 | 6 | | -0.511846 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 3 2 3 | 7 25 | 679 | -0.109729 | | 2 1 1 1 | 2 3 3 3 | 12 25 | 684 | -0.090950 | | 1 1 2 1 | 1 6 1 2 | 16 17 | 464 | -0.063554 | | 1 1 2 1 | 9 2 1 3 | 24 24 | 668 | 0.071574 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9544 Printed all single excitations greater than 0.192579 Printed all double excitations greater than 0.053974 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 11.0224 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.6687 % Double Excitation Contribution : 7.3313 % ||T1||/||T2|| : 3.5553 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 | | 0.583135 | | 2 1 | 1 2 | 6 | | 0.708579 | | 2 1 | 1 3 | 11 | | 0.236178 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 10 1 1 | 2 10 | 254 | -0.062518 | | 2 1 1 1 | 5 6 1 2 | 5 17 | 453 | -0.055680 | | 2 1 1 1 | 2 3 2 3 | 7 25 | 679 | -0.083207 | | 2 1 1 1 | 2 3 3 3 | 12 25 | 684 | -0.068393 | | 1 1 2 1 | 10 9 1 1 | 25 9 | 249 | -0.074861 | | 1 1 2 1 | 1 6 1 2 | 16 17 | 464 | 0.061301 | | 1 1 2 1 | 6 6 1 2 | 21 17 | 469 | 0.057265 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9639 Printed all single excitations greater than 0.192529 Printed all double excitations greater than 0.054153 ******************************************************************************* -------------------------- 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. 6 Start vector guessed from diagonal ... selected element no. 16 SYMMETRY CLASS NR. 2 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1099424187 2.9916853950 2 0.3414132895 9.2903281956 3 0.3736028767 10.1662514188 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -124.208079196772374 @@ 2 2 -123.976608325904522 @@ 2 3 -123.944418738764185 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.9917 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.5484 % Double Excitation Contribution (+/-): 0.1079 % / 0.3437 % ||T1||/||T2|| : 14.8465 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 | | 0.964388 | | 2 1 | 2 3 | 12 | | -0.236208 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 9 1 1 | 3 9 | (-) 227 | -0.013493 | | 2 1 1 1 | 2 10 1 1 | 2 10 | (+) 254 | 0.015339 | | 2 1 1 1 | 2 10 1 1 | 2 10 | (-) 254 | -0.019037 | | 1 1 2 1 | 10 9 1 1 | 25 9 | (-) 249 | -0.015184 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9934 Printed all single excitations greater than 0.199548 Printed all double excitations greater than 0.013441 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.2903 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.3889 % Double Excitation Contribution (+/-): 0.7118 % / 1.8994 % ||T1||/||T2|| : 6.1072 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 | | 0.214084 | | 2 1 | 1 2 | 6 | | 0.934855 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 4 9 3 1 | 14 9 | (-) 238 | -0.038013 | | 2 1 1 1 | 2 10 1 1 | 2 10 | (+) 254 | -0.046866 | | 2 1 1 1 | 2 10 1 1 | 2 10 | (-) 254 | 0.049175 | | 1 1 2 1 | 10 9 1 1 | 25 9 | (-) 249 | 0.050346 | | 1 1 2 1 | 6 6 1 2 | 21 17 | (-) 469 | -0.034194 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9641 Printed all single excitations greater than 0.197372 Printed all double excitations greater than 0.032318 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.1663 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7338 % Double Excitation Contribution (+/-): 0.5791 % / 1.6871 % ||T1||/||T2|| : 6.5670 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 | | 0.943492 | | 1 2 | 3 1 | 18 | | 0.198677 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 2 3 3 | 15 24 | (-) 659 | 0.030858 | | 2 1 1 1 | 2 3 2 3 | 7 25 | (-) 679 | 0.060471 | | 2 1 1 1 | 2 3 3 3 | 12 25 | (+) 684 | -0.046518 | | 2 1 1 1 | 2 3 3 3 | 12 25 | (-) 684 | 0.053265 | | 1 1 2 1 | 9 2 1 3 | 24 24 | (-) 668 | -0.034782 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9698 Printed all single excitations greater than 0.197721 Printed all double excitations greater than 0.030108 ******************************************************************************* -------------------------- 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. 6 Start vector guessed from diagonal ... selected element no. 18 SYMMETRY CLASS NR. 3 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2119857664 5.7684261359 2 0.3884384144 10.5699469371 3 0.4050649839 11.0223789072 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -124.106035849050514 @@ 3 2 -123.929583200990294 @@ 3 3 -123.912956631514945 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.7684 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.6106 % Double Excitation Contribution : 4.3894 % ||T1||/||T2|| : 4.6671 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 | | -0.239060 | | 3 1 | 1 3 | 11 | | 0.931010 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 3 9 1 1 | 3 9 | 227 | 0.048733 | | 3 1 1 1 | 5 9 1 1 | 5 9 | 229 | 0.043815 | | 3 1 1 1 | 4 9 3 1 | 14 9 | 238 | -0.064777 | | 3 1 1 1 | 2 10 1 1 | 2 10 | 254 | 0.077939 | | 3 1 1 1 | 3 6 2 2 | 8 17 | 456 | 0.043301 | | 4 1 2 1 | 1 9 1 1 | 16 9 | 240 | -0.042062 | | 1 1 3 1 | 8 9 1 1 | 25 9 | 249 | 0.067863 | | 3 2 2 1 | 5 3 1 2 | 11 8 | 1327 | -0.043301 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9740 Printed all single excitations greater than 0.195561 Printed all double excitations greater than 0.041902 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.5699 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.7170 % Double Excitation Contribution : 7.2830 % ||T1||/||T2|| : 3.5680 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 | | 0.786985 | | 3 1 | 1 2 | 6 | | -0.511846 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 4 6 2 3 | 9 28 | 765 | -0.090950 | | 3 1 1 1 | 4 6 3 3 | 14 28 | 770 | -0.109729 | | 1 1 3 1 | 4 6 1 2 | 21 17 | 469 | -0.063554 | | 1 1 3 1 | 9 5 1 3 | 26 27 | 754 | 0.071574 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9544 Printed all single excitations greater than 0.192579 Printed all double excitations greater than 0.053974 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 11.0224 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.6687 % Double Excitation Contribution : 7.3313 % ||T1||/||T2|| : 3.5553 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 | | 0.583135 | | 3 1 | 1 2 | 6 | | 0.708579 | | 3 1 | 1 3 | 11 | | 0.236178 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 10 1 1 | 2 10 | 254 | -0.074861 | | 3 1 1 1 | 5 6 1 2 | 5 17 | 453 | -0.055680 | | 3 1 1 1 | 4 6 2 3 | 9 28 | 765 | -0.068393 | | 3 1 1 1 | 4 6 3 3 | 14 28 | 770 | -0.083207 | | 4 1 2 1 | 1 6 1 2 | 16 17 | 464 | 0.057265 | | 1 1 3 1 | 8 9 1 1 | 25 9 | 249 | -0.062518 | | 1 1 3 1 | 4 6 1 2 | 21 17 | 469 | 0.061301 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9639 Printed all single excitations greater than 0.192529 Printed all double excitations greater than 0.054153 ******************************************************************************* -------------------------- 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. 6 Start vector guessed from diagonal ... selected element no. 18 SYMMETRY CLASS NR. 3 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1099424187 2.9916853950 2 0.3414132895 9.2903281956 3 0.3736028767 10.1662514188 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -124.208079196772374 @@ 3 2 -123.976608325904522 @@ 3 3 -123.944418738764185 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.9917 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.5484 % Double Excitation Contribution (+/-): 0.1079 % / 0.3437 % ||T1||/||T2|| : 14.8465 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 | | 0.964388 | | 3 1 | 2 3 | 12 | | -0.236208 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 3 9 1 1 | 3 9 | (-) 227 | -0.013493 | | 3 1 1 1 | 2 10 1 1 | 2 10 | (-) 254 | -0.015184 | | 1 1 3 1 | 8 9 1 1 | 25 9 | (-) 249 | -0.019037 | | 2 2 3 1 | 3 1 1 3 | 14 11 | (+) 1378 | -0.015339 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9934 Printed all single excitations greater than 0.199548 Printed all double excitations greater than 0.013441 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.2903 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.3889 % Double Excitation Contribution (+/-): 0.7118 % / 1.8994 % ||T1||/||T2|| : 6.1072 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 | | 0.214084 | | 3 1 | 1 2 | 6 | | 0.934855 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 4 9 3 1 | 14 9 | (-) 238 | -0.038013 | | 3 1 1 1 | 2 10 1 1 | 2 10 | (-) 254 | 0.050346 | | 4 1 2 1 | 1 6 1 2 | 16 17 | (-) 464 | -0.034194 | | 1 1 3 1 | 8 9 1 1 | 25 9 | (-) 249 | 0.049175 | | 2 2 3 1 | 3 1 1 3 | 14 11 | (+) 1378 | 0.046866 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9641 Printed all single excitations greater than 0.197372 Printed all double excitations greater than 0.032318 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.1663 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7338 % Double Excitation Contribution (+/-): 0.5791 % / 1.6871 % ||T1||/||T2|| : 6.5670 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 | | 0.943492 | | 1 3 | 3 1 | 20 | | 0.198677 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 4 6 2 3 | 9 28 | (-) 765 | 0.053265 | | 3 1 1 1 | 4 6 3 3 | 14 28 | (-) 770 | 0.060471 | | 4 1 2 1 | 2 5 1 3 | 17 27 | (-) 745 | 0.030858 | | 1 1 3 1 | 9 5 1 3 | 26 27 | (-) 754 | -0.034782 | | 4 1 1 2 | 2 6 2 1 | 4 21 | (+) 1528 | 0.046518 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9698 Printed all single excitations greater than 0.197721 Printed all double excitations greater than 0.030108 ******************************************************************************* -------------------------- 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. 12 Start vector guessed from diagonal ... selected element no. 7 Start vector guessed from diagonal ... selected element no.307 SYMMETRY CLASS NR. 4 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2552610828 6.9460073971 2 0.2571163406 6.9964915320 3 0.6557177064 17.8429864423 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -124.062760532656682 @@ 4 2 -124.060905274779230 @@ 4 3 -123.662303909018661 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.9460 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.6713 % Double Excitation Contribution : 10.3287 % ||T1||/||T2|| : 2.9465 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 | | 0.660838 | | 3 2 | 1 1 | 7 | | 0.660838 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 8 2 2 | 4 19 | 1076 | -0.115394 | | 3 1 2 1 | 3 8 1 2 | 9 19 | 1081 | -0.106988 | | 3 1 2 1 | 5 10 1 3 | 11 32 | 1291 | -0.106988 | | 2 1 3 1 | 5 10 1 3 | 16 32 | 1296 | -0.115394 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9607 Printed all single excitations greater than 0.189390 Printed all double excitations greater than 0.064277 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.9965 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.4604 % Double Excitation Contribution : 9.5396 % ||T1||/||T2|| : 3.0794 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 | | -0.663708 | | 3 2 | 1 1 | 7 | | 0.663708 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 8 2 2 | 4 19 | 1076 | -0.102761 | | 3 1 2 1 | 3 7 1 2 | 9 18 | 1065 | 0.063258 | | 3 1 2 1 | 3 8 1 2 | 9 19 | 1081 | -0.102761 | | 3 1 2 1 | 5 10 1 3 | 11 32 | 1291 | 0.102761 | | 2 1 3 1 | 5 9 1 3 | 16 31 | 1280 | -0.063258 | | 2 1 3 1 | 5 10 1 3 | 16 32 | 1296 | 0.102761 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9650 Printed all single excitations greater than 0.190221 Printed all double excitations greater than 0.061772 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.8430 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.1985 % Double Excitation Contribution : 10.8015 % ||T1||/||T2|| : 2.8737 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 | | 0.658012 | | 3 2 | 2 1 | 8 | | 0.658012 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 10 2 2 | 4 21 | 1108 | 0.066367 | | 4 1 1 1 | 2 11 2 2 | 4 22 | 1124 | -0.104640 | | 2 1 3 1 | 4 10 1 2 | 15 21 | 1119 | -0.113081 | | 4 2 1 2 | 2 2 3 1 | 6 35 | 1334 | -0.104640 | | 3 2 2 2 | 5 1 1 1 | 11 34 | 1323 | 0.066367 | | 3 2 2 2 | 5 2 1 1 | 11 35 | 1339 | -0.113081 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9603 Printed all single excitations greater than 0.188890 Printed all double excitations greater than 0.065731 ******************************************************************************* -------------------------- 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. 12 Start vector guessed from diagonal ... selected element no. 7 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 0.2521084562 6.8602200651 2 0.2561389475 6.9698953121 3 0.6572336854 17.8842383295 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -124.065913159193570 @@ 4 2 -124.061882667906460 @@ 4 3 -123.660787930013953 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.8602 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.7531 % Double Excitation Contribution (+/-): 0.9301 % / 2.3168 % ||T1||/||T2|| : 5.4588 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 | | 0.686231 | | 3 2 | 1 1 | 7 | | 0.686231 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 8 2 2 | 4 19 | (-) 1076 | 0.050311 | | 3 1 2 1 | 3 8 1 2 | 9 19 | (-) 1081 | 0.045935 | | 3 1 2 1 | 5 10 1 3 | 11 32 | (-) 1291 | 0.045935 | | 2 1 3 1 | 5 10 1 3 | 16 32 | (-) 1296 | 0.050311 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9752 Printed all single excitations greater than 0.196726 Printed all double excitations greater than 0.036038 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.9699 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.4808 % Double Excitation Contribution (+/-): 0.9494 % / 2.5697 % ||T1||/||T2|| : 5.2360 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 | | -0.685535 | | 3 2 | 1 1 | 7 | | 0.685535 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 8 2 2 | 4 19 | (-) 1076 | 0.057382 | | 3 1 2 1 | 3 8 1 2 | 9 19 | (-) 1081 | 0.048633 | | 3 1 2 1 | 5 10 1 3 | 11 32 | (-) 1291 | -0.048633 | | 2 1 3 1 | 5 10 1 3 | 16 32 | (-) 1296 | -0.057382 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9753 Printed all single excitations greater than 0.196449 Printed all double excitations greater than 0.037519 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.8842 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.9174 % Double Excitation Contribution (+/-): 1.2985 % / 2.7841 % ||T1||/||T2|| : 4.8471 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 | | 0.682828 | | 3 2 | 2 1 | 8 | | 0.682828 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 11 2 2 | 4 22 | (-) 1124 | 0.052967 | | 3 1 2 1 | 4 8 1 2 | 10 19 | (+) 1082 | 0.043314 | | 2 1 3 1 | 4 10 1 2 | 15 21 | (-) 1119 | 0.057350 | | 4 2 1 2 | 2 2 3 1 | 6 35 | (+) 1334 | -0.043314 | | 4 2 1 2 | 2 2 3 1 | 6 35 | (-) 1334 | 0.052967 | | 3 2 2 2 | 5 2 1 1 | 11 35 | (-) 1339 | 0.057350 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9739 Printed all single excitations greater than 0.195875 Printed all double excitations greater than 0.040411 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 : -124.3180216154261615 Iter. 1: Coupled cluster CCSD energy : -124.3113673932643763 Iter. 2: Coupled cluster CCSD energy : -124.3195479390286238 Iter. 3: Coupled cluster CCSD energy : -124.3246770408109541 Iter. 4: Coupled cluster CCSD energy : -124.3242564528398191 Iter. 5: Coupled cluster CCSD energy : -124.3242770680851095 Iter. 6: Coupled cluster CCSD energy : -124.3241280697157407 Iter. 7: Coupled cluster CCSD energy : -124.3240922061818026 Iter. 8: Coupled cluster CCSD energy : -124.3240926995871831 Iter. 9: Coupled cluster CCSD energy : -124.3240948611239247 Iter. 10: Coupled cluster CCSD energy : -124.3240942679757239 Iter. 11: Coupled cluster CCSD energy : -124.3240948528369785 Iter. 12: Coupled cluster CCSD energy : -124.3240947868564348 Iter. 13: Coupled cluster CCSD energy : -124.3240947768056799 Iter. 14: Coupled cluster CCSD energy : -124.3240947353959314 Iter. 15: Coupled cluster CCSD energy : -124.3240947218871071 Iter. 16: Coupled cluster CCSD energy : -124.3240947281586273 CCSD energy converged to within 0.10D-07 is -124.324094728159 Final 2-norm of the CC vector function: 4.05247718D-08 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -124.0459946089 Total RSTAR energy: -124.3180216154 Total CCSD energy: -124.3240947282 +--------------------------------------------+ ! 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 SYMMETRY CLASS NR. 1 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2794876393 7.6052455362 2 0.3071288483 8.3574010923 3 0.3959271916 10.7737269308 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -124.044607088810821 @@ 1 2 -124.016965879884964 @@ 1 3 -123.928167536522253 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.6052 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.3770 % Double Excitation Contribution : 7.6230 % ||T1||/||T2|| : 3.4811 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 | | -0.671220 | | 3 3 | 1 1 | 39 | | 0.671220 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 1 1 3 | 34 23 | 584 | -0.080920 | | 3 1 3 1 | 1 1 1 3 | 39 23 | 764 | 0.080920 | | 2 2 2 2 | 1 1 1 1 | 34 34 | 595 | 0.071534 | | 3 3 3 3 | 1 1 1 1 | 39 39 | 780 | -0.071534 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9615 Printed all single excitations greater than 0.192226 Printed all double excitations greater than 0.055219 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.3574 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.9746 % Double Excitation Contribution : 7.0254 % ||T1||/||T2|| : 3.6379 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 | | 0.395171 | | 2 2 | 1 1 | 34 | | 0.598555 | | 3 3 | 1 1 | 39 | | 0.598555 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 3 2 | 23 12 | 265 | -0.053970 | | 2 1 2 1 | 1 1 1 3 | 34 23 | 584 | 0.067397 | | 3 1 3 1 | 1 1 1 3 | 39 23 | 764 | 0.067397 | | 2 2 2 2 | 1 1 1 1 | 34 34 | 595 | -0.062020 | | 3 2 3 2 | 1 1 1 1 | 39 34 | 775 | -0.093677 | | 3 3 3 3 | 1 1 1 1 | 39 39 | 780 | -0.062020 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9493 Printed all single excitations greater than 0.192847 Printed all double excitations greater than 0.053011 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.7737 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.2064 % Double Excitation Contribution : 9.7936 % ||T1||/||T2|| : 3.0349 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 | | 0.814426 | | 2 2 | 1 1 | 34 | | -0.314817 | | 3 3 | 1 1 | 39 | | -0.314817 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 3 3 | 23 23 | 276 | -0.070625 | | 1 1 1 1 | 2 1 3 3 | 24 23 | 299 | 0.065590 | | 1 1 1 1 | 3 1 3 3 | 25 23 | 323 | -0.077366 | | 2 2 1 1 | 1 1 3 2 | 11 6 | 1007 | -0.065076 | | 2 2 1 1 | 1 1 3 3 | 11 11 | 1012 | -0.118969 | | 2 2 1 1 | 2 1 3 3 | 12 11 | 1023 | 0.079053 | | 3 3 1 1 | 1 1 3 2 | 11 6 | 1413 | -0.065076 | | 3 3 1 1 | 1 1 3 3 | 11 11 | 1418 | -0.118969 | | 3 3 1 1 | 2 1 3 3 | 12 11 | 1429 | 0.079053 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9623 Printed all single excitations greater than 0.189954 Printed all double excitations greater than 0.062590 -------------------------- 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 0.2642190631 7.1897664409 2 0.2743382220 7.4651227613 3 0.2817768920 7.6675392694 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -124.059875665086338 @@ 1 2 -124.049756506196573 @@ 1 3 -124.042317836170881 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.1898 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.5302 % Double Excitation Contribution (+/-): 1.0534 % / 1.4164 % ||T1||/||T2|| : 6.2841 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 | | 0.683591 | | 3 3 | 1 1 | 39 | | 0.683591 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 1 1 3 | 34 23 | (+) 584 | 0.042765 | | 2 1 2 1 | 1 1 1 3 | 34 23 | (-) 584 | -0.042161 | | 3 1 3 1 | 1 1 1 3 | 39 23 | (+) 764 | 0.042765 | | 3 1 3 1 | 1 1 1 3 | 39 23 | (-) 764 | -0.042161 | | 3 2 3 2 | 1 1 1 1 | 39 34 | (+) 775 | -0.047664 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9716 Printed all single excitations greater than 0.197515 Printed all double excitations greater than 0.031431 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.4651 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4000 % Double Excitation Contribution (+/-): 0.7498 % / 1.8502 % ||T1||/||T2|| : 6.1205 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 | | -0.688792 | | 3 3 | 1 1 | 39 | | 0.688792 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 1 1 3 | 34 23 | (+) 584 | -0.042487 | | 2 1 2 1 | 1 1 1 3 | 34 23 | (-) 584 | 0.043000 | | 3 1 3 1 | 1 1 1 3 | 39 23 | (+) 764 | 0.042487 | | 3 1 3 1 | 1 1 1 3 | 39 23 | (-) 764 | -0.043000 | | 3 2 3 2 | 1 1 1 1 | 39 34 | (-) 775 | 0.057325 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9795 Printed all single excitations greater than 0.197383 Printed all double excitations greater than 0.032249 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.6675 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9667 % Double Excitation Contribution (+/-): 0.1843 % / 0.8490 % ||T1||/||T2|| : 9.7864 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 | | 0.940091 | | 1 1 | 3 3 | 25 | | 0.287942 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 3 2 | 23 12 | (-) 265 | -0.023408 | | 2 1 2 1 | 1 1 1 2 | 34 12 | (-) 573 | 0.024974 | | 3 1 3 1 | 1 1 1 2 | 39 12 | (-) 753 | 0.024974 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9841 Printed all single excitations greater than 0.198964 Printed all double excitations greater than 0.020331 ******************************************************************************* -------------------------- 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 0.2151036031 5.8532667877 2 0.3880434776 10.5592001589 3 0.4074829853 11.0881760733 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -124.108991125103330 @@ 2 2 -123.936051250568795 @@ 2 3 -123.916611742811327 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.8533 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.8964 % Double Excitation Contribution : 6.1036 % ||T1||/||T2|| : 3.9222 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 | | -0.214854 | | 2 1 | 1 3 | 11 | | 0.925978 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 4 9 3 1 | 14 9 | 238 | -0.088116 | | 2 1 1 1 | 5 6 1 2 | 5 17 | 453 | -0.086990 | | 2 1 1 1 | 3 6 2 2 | 8 17 | 456 | -0.063132 | | 2 1 1 1 | 4 6 2 2 | 9 17 | 457 | -0.050623 | | 1 1 2 1 | 1 9 1 1 | 16 9 | 240 | -0.055304 | | 1 1 2 1 | 10 9 1 1 | 25 9 | 249 | 0.054090 | | 1 1 2 1 | 6 7 1 2 | 21 18 | 497 | 0.051685 | | 3 3 2 1 | 5 3 1 2 | 11 8 | 1327 | -0.063132 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9686 Printed all single excitations greater than 0.193800 Printed all double excitations greater than 0.049411 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.5592 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.9272 % Double Excitation Contribution : 10.0728 % ||T1||/||T2|| : 2.9879 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 | | 0.805182 | | 2 1 | 1 2 | 6 | | -0.449983 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 6 1 2 | 5 17 | 453 | 0.117097 | | 2 1 1 1 | 2 3 2 3 | 7 25 | 679 | -0.083597 | | 1 1 2 1 | 1 6 1 2 | 16 17 | 464 | -0.101933 | | 1 1 2 1 | 9 2 1 3 | 24 24 | 668 | 0.123643 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9472 Printed all single excitations greater than 0.189660 Printed all double excitations greater than 0.063475 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 11.0882 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.0777 % Double Excitation Contribution : 10.9223 % ||T1||/||T2|| : 2.8558 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 | | 0.529962 | | 2 1 | 1 2 | 6 | | 0.731053 | | 2 1 | 1 3 | 11 | | 0.206430 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 4 9 3 1 | 14 9 | 238 | 0.097959 | | 2 1 1 1 | 5 6 1 2 | 5 17 | 453 | -0.143940 | | 2 1 1 1 | 2 6 2 2 | 7 17 | 455 | -0.078375 | | 1 1 2 1 | 1 6 1 2 | 16 17 | 464 | 0.082669 | | 1 1 2 1 | 6 6 1 2 | 21 17 | 469 | 0.070605 | | 1 1 2 1 | 9 2 1 3 | 24 24 | 668 | 0.075497 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9549 Printed all single excitations greater than 0.188762 Printed all double excitations greater than 0.066098 ******************************************************************************* -------------------------- 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 0.1190441933 3.2393572832 2 0.3466897338 9.4339075492 3 0.3729294467 10.1479264565 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -124.205050534809828 @@ 2 2 -123.977404994318888 @@ 2 3 -123.951165281490930 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.2394 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3599 % Double Excitation Contribution (+/-): 0.0899 % / 0.5502 % ||T1||/||T2|| : 12.4588 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 | | 0.963485 | | 2 1 | 2 3 | 12 | | -0.236847 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 6 1 2 | 5 17 | (-) 453 | 0.024261 | | 2 1 1 1 | 1 6 2 2 | 6 17 | (-) 454 | -0.017369 | | 2 1 1 1 | 2 6 2 2 | 7 17 | (-) 455 | 0.016427 | | 1 1 2 1 | 7 5 1 2 | 22 16 | (-) 442 | 0.016830 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9929 Printed all single excitations greater than 0.199359 Printed all double excitations greater than 0.016001 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.4339 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9884 % Double Excitation Contribution (+/-): 0.4792 % / 2.5324 % ||T1||/||T2|| : 5.6749 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 | | 0.273270 | | 2 1 | 1 2 | 6 | | 0.915571 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 4 9 3 1 | 14 9 | (-) 238 | -0.063389 | | 2 1 1 1 | 5 6 1 2 | 5 17 | (-) 453 | 0.065492 | | 1 1 2 1 | 1 9 1 1 | 16 9 | (-) 240 | -0.040533 | | 1 1 2 1 | 7 5 1 2 | 22 16 | (+) 442 | -0.037418 | | 1 1 2 1 | 6 6 1 2 | 21 17 | (-) 469 | -0.038742 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9622 Printed all single excitations greater than 0.196965 Printed all double excitations greater than 0.034708 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.1479 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7069 % Double Excitation Contribution (+/-): 0.3341 % / 1.9589 % ||T1||/||T2|| : 6.5276 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 | | 0.923266 | | 1 2 | 3 1 | 18 | | 0.225285 | | 2 1 | 1 2 | 6 | | -0.246620 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 3 2 3 | 7 25 | (-) 679 | 0.045844 | | 2 1 1 1 | 2 3 3 3 | 12 25 | (-) 684 | 0.037747 | | 1 1 2 1 | 9 2 1 3 | 24 24 | (-) 668 | -0.053624 | | 1 1 2 1 | 11 2 1 3 | 26 24 | (-) 670 | -0.030812 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9856 Printed all single excitations greater than 0.197694 Printed all double excitations greater than 0.030286 ******************************************************************************* -------------------------- 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 0.2151036031 5.8532667877 2 0.3880434776 10.5592001589 3 0.4074829853 11.0881760733 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -124.108991125103330 @@ 3 2 -123.936051250568795 @@ 3 3 -123.916611742811327 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.8533 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.8964 % Double Excitation Contribution : 6.1036 % ||T1||/||T2|| : 3.9222 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 | | -0.214854 | | 3 1 | 1 3 | 11 | | 0.925978 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 4 9 3 1 | 14 9 | 238 | -0.088116 | | 3 1 1 1 | 2 10 1 1 | 2 10 | 254 | 0.054090 | | 3 1 1 1 | 5 6 1 2 | 5 17 | 453 | -0.086990 | | 3 1 1 1 | 3 6 2 2 | 8 17 | 456 | 0.063132 | | 3 1 1 1 | 4 6 2 2 | 9 17 | 457 | -0.050623 | | 4 1 2 1 | 1 9 1 1 | 16 9 | 240 | -0.055304 | | 1 1 3 1 | 4 7 1 2 | 21 18 | 497 | 0.051685 | | 3 2 2 1 | 5 3 1 2 | 11 8 | 1327 | -0.063132 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9686 Printed all single excitations greater than 0.193800 Printed all double excitations greater than 0.049411 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.5592 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.9272 % Double Excitation Contribution : 10.0728 % ||T1||/||T2|| : 2.9879 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 | | 0.805182 | | 3 1 | 1 2 | 6 | | -0.449983 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 6 1 2 | 5 17 | 453 | 0.117097 | | 3 1 1 1 | 4 6 3 3 | 14 28 | 770 | -0.083597 | | 1 1 3 1 | 4 6 1 2 | 21 17 | 469 | -0.101933 | | 1 1 3 1 | 9 5 1 3 | 26 27 | 754 | 0.123643 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9472 Printed all single excitations greater than 0.189660 Printed all double excitations greater than 0.063475 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 11.0882 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.0777 % Double Excitation Contribution : 10.9223 % ||T1||/||T2|| : 2.8558 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 | | 0.529962 | | 3 1 | 1 2 | 6 | | 0.731053 | | 3 1 | 1 3 | 11 | | 0.206430 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 4 9 3 1 | 14 9 | 238 | 0.097959 | | 3 1 1 1 | 5 6 1 2 | 5 17 | 453 | -0.143940 | | 3 1 1 1 | 2 6 2 2 | 7 17 | 455 | -0.078375 | | 4 1 2 1 | 1 6 1 2 | 16 17 | 464 | 0.070605 | | 1 1 3 1 | 4 6 1 2 | 21 17 | 469 | 0.082669 | | 1 1 3 1 | 9 5 1 3 | 26 27 | 754 | 0.075497 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9549 Printed all single excitations greater than 0.188762 Printed all double excitations greater than 0.066098 ******************************************************************************* -------------------------- 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 0.1190441933 3.2393572832 2 0.3466897338 9.4339075492 3 0.3729294467 10.1479264565 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -124.205050534809828 @@ 3 2 -123.977404994318888 @@ 3 3 -123.951165281490930 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.2394 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3599 % Double Excitation Contribution (+/-): 0.0899 % / 0.5502 % ||T1||/||T2|| : 12.4588 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 | | 0.963485 | | 3 1 | 2 3 | 12 | | -0.236847 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 6 1 2 | 5 17 | (-) 453 | 0.024261 | | 3 1 1 1 | 1 6 2 2 | 6 17 | (-) 454 | -0.017369 | | 3 1 1 1 | 2 6 2 2 | 7 17 | (-) 455 | 0.016427 | | 1 1 3 1 | 5 5 1 2 | 22 16 | (-) 442 | 0.016830 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9929 Printed all single excitations greater than 0.199359 Printed all double excitations greater than 0.016001 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.4339 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9884 % Double Excitation Contribution (+/-): 0.4792 % / 2.5324 % ||T1||/||T2|| : 5.6749 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 | | 0.273270 | | 3 1 | 1 2 | 6 | | 0.915571 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 4 9 3 1 | 14 9 | (-) 238 | -0.063389 | | 3 1 1 1 | 5 6 1 2 | 5 17 | (-) 453 | 0.065492 | | 4 1 2 1 | 1 9 1 1 | 16 9 | (-) 240 | -0.040533 | | 4 1 2 1 | 1 6 1 2 | 16 17 | (-) 464 | -0.038742 | | 1 1 3 1 | 5 5 1 2 | 22 16 | (+) 442 | -0.037418 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9622 Printed all single excitations greater than 0.196965 Printed all double excitations greater than 0.034708 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.1479 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7069 % Double Excitation Contribution (+/-): 0.3341 % / 1.9589 % ||T1||/||T2|| : 6.5276 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 | | 0.923266 | | 1 3 | 3 1 | 20 | | 0.225285 | | 3 1 | 1 2 | 6 | | -0.246620 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 4 6 2 3 | 9 28 | (-) 765 | 0.037747 | | 3 1 1 1 | 4 6 3 3 | 14 28 | (-) 770 | 0.045844 | | 1 1 3 1 | 9 5 1 3 | 26 27 | (-) 754 | -0.053624 | | 1 1 3 1 | 11 5 1 3 | 28 27 | (-) 756 | -0.030812 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9856 Printed all single excitations greater than 0.197694 Printed all double excitations greater than 0.030286 ******************************************************************************* -------------------------- 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 0.2794849005 7.6051710084 2 0.2821247611 7.6770052704 3 0.4253548554 11.5744943962 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -124.044609827658476 @@ 4 2 -124.041969967023547 @@ 4 3 -123.898739872746461 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.6052 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.0232 % Double Excitation Contribution : 8.9768 % ||T1||/||T2|| : 3.1843 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 | | 0.666284 | | 3 2 | 1 1 | 7 | | 0.666284 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 3 | 11 11 | 291 | 0.091977 | | 4 1 1 1 | 2 8 2 2 | 4 19 | 1076 | -0.074564 | | 3 1 2 1 | 3 7 1 2 | 9 18 | 1065 | 0.080331 | | 3 1 2 1 | 3 8 1 2 | 9 19 | 1081 | -0.067452 | | 3 1 2 1 | 5 10 1 3 | 11 32 | 1291 | -0.067452 | | 2 1 3 1 | 5 9 1 3 | 16 31 | 1280 | 0.080331 | | 2 1 3 1 | 5 10 1 3 | 16 32 | 1296 | -0.074564 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9641 Printed all single excitations greater than 0.190812 Printed all double excitations greater than 0.059923 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.6770 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.6607 % Double Excitation Contribution : 7.3393 % ||T1||/||T2|| : 3.5532 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 | | -0.672285 | | 3 2 | 1 1 | 7 | | 0.672285 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 8 2 2 | 4 19 | 1076 | -0.064560 | | 3 1 2 1 | 3 7 1 2 | 9 18 | 1065 | 0.081827 | | 3 1 2 1 | 3 8 1 2 | 9 19 | 1081 | -0.064560 | | 3 1 2 1 | 5 10 1 3 | 11 32 | 1291 | 0.064560 | | 2 1 3 1 | 5 9 1 3 | 16 31 | 1280 | -0.081827 | | 2 1 3 1 | 5 10 1 3 | 16 32 | 1296 | 0.064560 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9664 Printed all single excitations greater than 0.192521 Printed all double excitations greater than 0.054182 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 11.5745 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 4.9577 % Double Excitation Contribution : 95.0423 % ||T1||/||T2|| : 0.2284 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 | | 0.085678 | | 3 2 | 1 1 | 7 | | 0.085678 | | 4 1 | 1 3 | 5 | | 0.185618 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 3 | 11 11 | 291 | -0.911259 | | 3 2 1 1 | 2 1 3 3 | 12 11 | 292 | 0.200875 | | 3 2 1 1 | 1 2 3 3 | 11 12 | 319 | 0.200875 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9799 Printed all single excitations greater than 0.044532 Printed all double excitations greater than 0.194979 ******************************************************************************* -------------------------- 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 0.2743416724 7.4652166534 2 0.2783085407 7.5731606301 3 0.3925760781 10.6825384916 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -124.049753055724665 @@ 4 2 -124.045786187452521 @@ 4 3 -123.931518650103953 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.4652 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.3998 % Double Excitation Contribution (+/-): 0.7501 % / 1.8500 % ||T1||/||T2|| : 6.1204 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 | | 0.688791 | | 3 2 | 1 1 | 7 | | 0.688791 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 3 7 1 2 | 9 18 | (+) 1065 | 0.042508 | | 3 1 2 1 | 3 7 1 2 | 9 18 | (-) 1065 | -0.042996 | | 2 1 3 1 | 5 9 1 3 | 16 31 | (+) 1280 | 0.042508 | | 2 1 3 1 | 5 9 1 3 | 16 31 | (-) 1280 | -0.042996 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9778 Printed all single excitations greater than 0.197383 Printed all double excitations greater than 0.032250 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.5732 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8051 % Double Excitation Contribution (+/-): 0.7619 % / 2.4331 % ||T1||/||T2|| : 5.5045 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 | | -0.687115 | | 3 2 | 1 1 | 7 | | 0.687115 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 3 | 11 11 | (-) 291 | -0.055781 | | 4 1 1 1 | 2 8 2 2 | 4 19 | (-) 1076 | 0.036815 | | 3 1 2 1 | 3 7 1 2 | 9 18 | (+) 1065 | 0.042696 | | 3 1 2 1 | 3 7 1 2 | 9 18 | (-) 1065 | -0.042883 | | 2 1 3 1 | 5 9 1 3 | 16 31 | (+) 1280 | -0.042696 | | 2 1 3 1 | 5 9 1 3 | 16 31 | (-) 1280 | 0.042883 | | 2 1 3 1 | 5 10 1 3 | 16 32 | (-) 1296 | -0.036815 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9785 Printed all single excitations greater than 0.196779 Printed all double excitations greater than 0.035749 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.6825 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 8.6206 % Double Excitation Contribution (+/-): 3.6667 % / 87.7126 % ||T1||/||T2|| : 0.3071 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 | | -0.205394 | | 3 2 | 1 1 | 7 | | 0.205394 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 3 | 11 11 | (-) 291 | 0.875066 | | 3 2 1 1 | 2 1 3 3 | 12 11 | (-) 292 | -0.206867 | | 3 2 1 1 | 1 2 3 3 | 11 12 | (-) 319 | -0.206867 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9673 Printed all single excitations greater than 0.058722 Printed all double excitations greater than 0.191185 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 : -124.3240947281586273 Iter. 1: Coupled cluster CC3 energy : -124.3344152891913410 Iter. 2: Coupled cluster CC3 energy : -124.3334827505855884 Iter. 3: Coupled cluster CC3 energy : -124.3345791416178656 Iter. 4: Coupled cluster CC3 energy : -124.3349315216327682 Iter. 5: Coupled cluster CC3 energy : -124.3349612194503351 Iter. 6: Coupled cluster CC3 energy : -124.3349324383181198 Iter. 7: Coupled cluster CC3 energy : -124.3349343736487072 Iter. 8: Coupled cluster CC3 energy : -124.3349341687712410 Iter. 9: Coupled cluster CC3 energy : -124.3349343110361502 Iter. 10: Coupled cluster CC3 energy : -124.3349343355799306 Iter. 11: Coupled cluster CC3 energy : -124.3349343242288398 Iter. 12: Coupled cluster CC3 energy : -124.3349343337847444 CC3 energy converged to within 0.10D-07 is -124.334934333785 Final 2-norm of the CC vector function: 2.95299711D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -124.0459946089 Total RSTAR energy: -124.3240947282 Total CC3 energy: -124.3349343338 +--------------------------------------------+ ! 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= 0.395927 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2649142556 7.2086835928 2 0.2796861301 7.6106467454 3 0.3862488620 10.5103661856 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -124.070020078149270 @@ 1 2 -124.055248203647537 @@ 1 3 -123.948685471746799 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.2087 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 86.2128 % Double Excitation Contribution : 13.7872 % ||T1||/||T2|| : 2.5006 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 | | -0.646640 | | 3 3 | 1 1 | 39 | | 0.646640 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 1 1 3 | 34 23 | 584 | -0.121383 | | 3 1 3 1 | 1 1 1 3 | 39 23 | 764 | 0.121383 | | 2 2 2 2 | 1 1 1 1 | 34 34 | 595 | 0.128989 | | 3 3 3 3 | 1 1 1 1 | 39 39 | 780 | -0.128989 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9482 Printed all single excitations greater than 0.185702 Printed all double excitations greater than 0.074262 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.6106 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 82.9057 % Double Excitation Contribution : 17.0943 % ||T1||/||T2|| : 2.2023 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 | | 0.365193 | | 2 2 | 1 1 | 34 | | 0.566379 | | 3 3 | 1 1 | 39 | | 0.566379 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 1 1 3 | 34 23 | 584 | 0.110237 | | 3 1 3 1 | 1 1 1 3 | 39 23 | 764 | 0.110237 | | 2 2 2 2 | 1 1 1 1 | 34 34 | 595 | -0.125293 | | 3 2 3 2 | 1 1 1 1 | 39 34 | 775 | -0.229301 | | 3 3 3 3 | 1 1 1 1 | 39 39 | 780 | -0.125293 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9398 Printed all single excitations greater than 0.182105 Printed all double excitations greater than 0.082690 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.5104 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 84.9492 % Double Excitation Contribution : 15.0508 % ||T1||/||T2|| : 2.3757 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 | | 0.852448 | | 2 2 | 1 1 | 34 | | -0.209298 | | 3 3 | 1 1 | 39 | | -0.209298 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 3 3 | 25 23 | 323 | -0.077853 | | 3 2 3 2 | 1 1 1 1 | 39 34 | 775 | 0.094751 | | 2 2 1 1 | 1 1 3 3 | 11 11 | 1012 | -0.170579 | | 2 2 1 1 | 2 1 3 3 | 12 11 | 1023 | 0.097398 | | 3 3 1 1 | 1 1 3 3 | 11 11 | 1418 | -0.170579 | | 3 3 1 1 | 2 1 3 3 | 12 11 | 1429 | 0.097398 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9521 Printed all single excitations greater than 0.184336 Printed all double excitations greater than 0.077591 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 CC3 excitation energies with Omega= 0.386249 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.265044 7.212211 2 0.279958 7.618033 3 0.386314 10.512130 Converged root to diff. -0.000065 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 3 -123.948620657764891 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.2122 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 86.2624 % Double Excitation Contribution : 13.7376 % ||T1||/||T2|| : 2.5059 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 | | -0.646833 | | 3 3 | 1 1 | 39 | | 0.646833 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 1 1 3 | 34 23 | 584 | -0.121158 | | 3 1 3 1 | 1 1 1 3 | 39 23 | 764 | 0.121158 | | 2 2 2 2 | 1 1 1 1 | 34 34 | 595 | 0.128524 | | 3 3 3 3 | 1 1 1 1 | 39 39 | 780 | -0.128524 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9483 Printed all single excitations greater than 0.185755 Printed all double excitations greater than 0.074128 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.6180 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 83.0244 % Double Excitation Contribution : 16.9756 % ||T1||/||T2|| : 2.2115 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 | | 0.365353 | | 2 2 | 1 1 | 34 | | 0.566855 | | 3 3 | 1 1 | 39 | | 0.566855 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 1 1 3 | 34 23 | 584 | 0.109928 | | 3 1 3 1 | 1 1 1 3 | 39 23 | 764 | 0.109928 | | 2 2 2 2 | 1 1 1 1 | 34 34 | 595 | -0.124717 | | 3 2 3 2 | 1 1 1 1 | 39 34 | 775 | -0.227927 | | 3 3 3 3 | 1 1 1 1 | 39 39 | 780 | -0.124717 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9399 Printed all single excitations greater than 0.182236 Printed all double excitations greater than 0.082403 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.5121 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 84.9802 % Double Excitation Contribution : 15.0198 % ||T1||/||T2|| : 2.3786 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 | | 0.852222 | | 2 2 | 1 1 | 34 | | -0.210101 | | 3 3 | 1 1 | 39 | | -0.210101 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 3 3 | 25 23 | 323 | -0.077854 | | 3 2 3 2 | 1 1 1 1 | 39 34 | 775 | 0.094290 | | 2 2 1 1 | 1 1 3 3 | 11 11 | 1012 | -0.170431 | | 2 2 1 1 | 2 1 3 3 | 12 11 | 1023 | 0.097346 | | 3 3 1 1 | 1 1 3 3 | 11 11 | 1418 | -0.170431 | | 3 3 1 1 | 2 1 3 3 | 12 11 | 1429 | 0.097346 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9521 Printed all single excitations greater than 0.184369 Printed all double excitations greater than 0.077511 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 CC3 excitation energies with Omega= 0.279958 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.266409 7.249371 2 0.282666 7.691743 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 CC3 excitation energies with Omega= 0.282666 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.266376 7.248462 2 0.282606 7.690088 Converged root to diff. 0.000061 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -124.052328773648114 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.2485 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 86.7743 % Double Excitation Contribution : 13.2257 % ||T1||/||T2|| : 2.5615 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 | | -0.648879 | | 3 3 | 1 1 | 39 | | 0.648879 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 1 1 3 | 34 23 | 584 | -0.118349 | | 3 1 3 1 | 1 1 1 3 | 39 23 | 764 | 0.118349 | | 2 2 2 2 | 1 1 1 1 | 34 34 | 595 | 0.124054 | | 3 3 3 3 | 1 1 1 1 | 39 39 | 780 | -0.124054 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9491 Printed all single excitations greater than 0.186305 Printed all double excitations greater than 0.072734 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.6901 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 84.1549 % Double Excitation Contribution : 15.8451 % ||T1||/||T2|| : 2.3046 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 | | 0.366823 | | 2 2 | 1 1 | 34 | | 0.571289 | | 3 3 | 1 1 | 39 | | 0.571289 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 1 1 3 | 34 23 | 584 | 0.106631 | | 3 1 3 1 | 1 1 1 3 | 39 23 | 764 | 0.106631 | | 2 2 2 2 | 1 1 1 1 | 34 34 | 595 | -0.119174 | | 3 2 3 2 | 1 1 1 1 | 39 34 | 775 | -0.214804 | | 3 3 3 3 | 1 1 1 1 | 39 39 | 780 | -0.119174 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9405 Printed all single excitations greater than 0.183472 Printed all double excitations greater than 0.079612 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.266376 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.266566 7.253627 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.266566 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.266565 7.253611 Converged root to diff. 0.000001 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -124.068369016954023 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.2536 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 86.8463 % Double Excitation Contribution : 13.1537 % ||T1||/||T2|| : 2.5695 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 | | -0.649159 | | 3 3 | 1 1 | 39 | | 0.649159 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 1 1 3 | 34 23 | 584 | -0.118006 | | 3 1 3 1 | 1 1 1 3 | 39 23 | 764 | 0.118006 | | 2 2 2 2 | 1 1 1 1 | 34 34 | 595 | 0.123401 | | 3 3 3 3 | 1 1 1 1 | 39 39 | 780 | -0.123401 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9493 Printed all single excitations greater than 0.186383 Printed all double excitations greater than 0.072536 -------------------------- 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 CCSD RE vector Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 1 MULTIPLICITY 3 CC3 excitation energies with Omega= 0.281777 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2570461905 6.9945826494 2 0.2645632202 7.1991314340 3 0.2771241661 7.5409321566 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -124.077888143283275 @@ 1 2 -124.070371113538101 @@ 1 3 -124.057810167723048 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.9946 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.0185 % Double Excitation Contribution (+/-): 2.6839 % / 2.2976 % ||T1||/||T2|| : 4.3674 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 | | 0.676567 | | 3 3 | 1 1 | 39 | | 0.676567 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 1 1 3 | 34 23 | (+) 584 | 0.061737 | | 2 1 2 1 | 1 1 1 3 | 34 23 | (-) 584 | -0.061283 | | 3 1 3 1 | 1 1 1 3 | 39 23 | (+) 764 | 0.061737 | | 3 1 3 1 | 1 1 1 3 | 39 23 | (-) 764 | -0.061283 | | 3 2 3 2 | 1 1 1 1 | 39 34 | (+) 775 | -0.104443 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9703 Printed all single excitations greater than 0.194955 Printed all double excitations greater than 0.044639 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.1991 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.7123 % Double Excitation Contribution (+/-): 1.4249 % / 3.8628 % ||T1||/||T2|| : 4.2322 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 | | -0.677665 | | 3 3 | 1 1 | 39 | | 0.677665 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 1 1 3 | 34 23 | (+) 584 | -0.061029 | | 2 1 2 1 | 1 1 1 3 | 34 23 | (-) 584 | 0.063094 | | 3 1 3 1 | 1 1 1 3 | 39 23 | (+) 764 | 0.061029 | | 3 1 3 1 | 1 1 1 3 | 39 23 | (-) 764 | -0.063094 | | 3 2 3 2 | 1 1 1 1 | 39 34 | (-) 775 | 0.114829 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9732 Printed all single excitations greater than 0.194640 Printed all double excitations greater than 0.045990 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.5409 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4597 % Double Excitation Contribution (+/-): 0.2996 % / 1.2408 % ||T1||/||T2|| : 7.9951 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 | | 0.944086 | | 1 1 | 3 3 | 25 | | 0.280369 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 3 2 | 23 12 | (-) 265 | -0.026007 | | 2 1 2 1 | 1 1 1 2 | 34 12 | (+) 573 | 0.025289 | | 2 1 2 1 | 1 1 1 2 | 34 12 | (-) 573 | 0.033818 | | 3 1 3 1 | 1 1 1 2 | 39 12 | (+) 753 | 0.025289 | | 3 1 3 1 | 1 1 1 2 | 39 12 | (-) 753 | 0.033818 | | 2 2 1 1 | 1 1 3 2 | 11 6 | (-) 1007 | 0.026124 | | 3 3 1 1 | 1 1 3 2 | 11 6 | (-) 1413 | 0.026124 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9877 Printed all single excitations greater than 0.198454 Printed all double excitations greater than 0.024822 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.277124 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.257088 6.995715 2 0.264616 7.200578 3 0.277138 7.541305 Converged root to diff. -0.000014 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 3 -124.057796459368276 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.9957 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.0277 % Double Excitation Contribution (+/-): 2.6773 % / 2.2950 % ||T1||/||T2|| : 4.3717 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 | | 0.676596 | | 3 3 | 1 1 | 39 | | 0.676596 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 1 1 3 | 34 23 | (+) 584 | 0.061690 | | 2 1 2 1 | 1 1 1 3 | 34 23 | (-) 584 | -0.061243 | | 3 1 3 1 | 1 1 1 3 | 39 23 | (+) 764 | 0.061690 | | 3 1 3 1 | 1 1 1 3 | 39 23 | (-) 764 | -0.061243 | | 3 2 3 2 | 1 1 1 1 | 39 34 | (+) 775 | -0.104249 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9703 Printed all single excitations greater than 0.194964 Printed all double excitations greater than 0.044597 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.2006 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.7222 % Double Excitation Contribution (+/-): 1.4222 % / 3.8556 % ||T1||/||T2|| : 4.2364 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 | | -0.677698 | | 3 3 | 1 1 | 39 | | 0.677698 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 1 1 3 | 34 23 | (+) 584 | -0.060966 | | 2 1 2 1 | 1 1 1 3 | 34 23 | (-) 584 | 0.063057 | | 3 1 3 1 | 1 1 1 3 | 39 23 | (+) 764 | 0.060966 | | 3 1 3 1 | 1 1 1 3 | 39 23 | (-) 764 | -0.063057 | | 3 2 3 2 | 1 1 1 1 | 39 34 | (-) 775 | 0.114639 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9732 Printed all single excitations greater than 0.194651 Printed all double excitations greater than 0.045947 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.5413 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4597 % Double Excitation Contribution (+/-): 0.2996 % / 1.2407 % ||T1||/||T2|| : 7.9951 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 | | 0.944085 | | 1 1 | 3 3 | 25 | | 0.280369 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 3 2 | 23 12 | (-) 265 | -0.026007 | | 2 1 2 1 | 1 1 1 2 | 34 12 | (+) 573 | 0.025289 | | 2 1 2 1 | 1 1 1 2 | 34 12 | (-) 573 | 0.033818 | | 3 1 3 1 | 1 1 1 2 | 39 12 | (+) 753 | 0.025289 | | 3 1 3 1 | 1 1 1 2 | 39 12 | (-) 753 | 0.033818 | | 2 2 1 1 | 1 1 3 2 | 11 6 | (-) 1007 | 0.026124 | | 3 3 1 1 | 1 1 3 2 | 11 6 | (-) 1413 | 0.026124 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9877 Printed all single excitations greater than 0.198454 Printed all double excitations greater than 0.024822 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.264616 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.257151 6.997435 2 0.264709 7.203095 Converged root to diff. -0.000092 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -124.070225460028709 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.9974 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.0550 % Double Excitation Contribution (+/-): 2.6564 % / 2.2886 % ||T1||/||T2|| : 4.3843 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 | | 0.676701 | | 3 3 | 1 1 | 39 | | 0.676701 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 1 1 3 | 34 23 | (+) 584 | 0.061545 | | 2 1 2 1 | 1 1 1 3 | 34 23 | (-) 584 | -0.061104 | | 3 1 3 1 | 1 1 1 3 | 39 23 | (+) 764 | 0.061545 | | 3 1 3 1 | 1 1 1 3 | 39 23 | (-) 764 | -0.061104 | | 3 2 3 2 | 1 1 1 1 | 39 34 | (+) 775 | -0.103590 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9704 Printed all single excitations greater than 0.194992 Printed all double excitations greater than 0.044475 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.2031 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.7510 % Double Excitation Contribution (+/-): 1.4154 % / 3.8336 % ||T1||/||T2|| : 4.2487 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 | | -0.677815 | | 3 3 | 1 1 | 39 | | 0.677815 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 1 1 3 | 34 23 | (+) 584 | -0.060793 | | 2 1 2 1 | 1 1 1 3 | 34 23 | (-) 584 | 0.062922 | | 3 1 3 1 | 1 1 1 3 | 39 23 | (+) 764 | 0.060793 | | 3 1 3 1 | 1 1 1 3 | 39 23 | (-) 764 | -0.062922 | | 3 2 3 2 | 1 1 1 1 | 39 34 | (-) 775 | 0.114013 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9732 Printed all single excitations greater than 0.194680 Printed all double excitations greater than 0.045822 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.257151 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.257205 6.998911 Converged root to diff. -0.000054 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -124.077729068752305 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.9989 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.0714 % Double Excitation Contribution (+/-): 2.6444 % / 2.2842 % ||T1||/||T2|| : 4.3920 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 | | 0.676765 | | 3 3 | 1 1 | 39 | | 0.676765 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 1 1 3 | 34 23 | (+) 584 | 0.061454 | | 2 1 2 1 | 1 1 1 3 | 34 23 | (-) 584 | -0.061009 | | 3 1 3 1 | 1 1 1 3 | 39 23 | (+) 764 | 0.061454 | | 3 1 3 1 | 1 1 1 3 | 39 23 | (-) 764 | -0.061009 | | 3 2 3 2 | 1 1 1 1 | 39 34 | (+) 775 | -0.103222 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9704 Printed all single excitations greater than 0.195009 Printed all double excitations greater than 0.044401 ******************************************************************************* -------------------------- 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 CCSD RE vector Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 2 MULTIPLICITY 1 CC3 excitation energies with Omega= 0.407483 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2129676352 5.7951441448 2 0.3729848423 10.1494338470 3 0.3946620248 10.7392999910 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -124.121966698617186 @@ 2 2 -123.961949491533716 @@ 2 3 -123.940272308944841 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.7951 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.1128 % Double Excitation Contribution : 7.8872 % ||T1||/||T2|| : 3.4174 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 | | -0.209545 | | 2 1 | 1 3 | 11 | | 0.918695 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 4 9 3 1 | 14 9 | 238 | -0.101962 | | 2 1 1 1 | 2 10 1 1 | 2 10 | 254 | 0.074151 | | 2 1 1 1 | 5 6 1 2 | 5 17 | 453 | -0.086927 | | 2 1 1 1 | 3 6 2 2 | 8 17 | 456 | -0.064929 | | 1 1 2 1 | 1 9 1 1 | 16 9 | 240 | -0.062865 | | 1 1 2 1 | 10 9 1 1 | 25 9 | 249 | 0.084621 | | 3 3 2 1 | 5 3 1 2 | 11 8 | 1327 | -0.064929 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9648 Printed all single excitations greater than 0.191951 Printed all double excitations greater than 0.056168 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.1494 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 73.3319 % Double Excitation Contribution : 26.6681 % ||T1||/||T2|| : 1.6583 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 | | 0.493848 | | 2 1 | 1 2 | 6 | | -0.667173 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 4 9 3 1 | 14 9 | 238 | -0.115201 | | 2 1 1 1 | 5 6 1 2 | 5 17 | 453 | 0.184711 | | 1 1 2 1 | 1 6 1 2 | 16 17 | 464 | -0.298944 | | 1 1 2 1 | 6 6 1 2 | 21 17 | 469 | -0.158265 | | 1 1 2 1 | 9 2 1 3 | 24 24 | 668 | 0.117886 | | 2 1 3 3 | 4 3 1 1 | 15 20 | 1523 | -0.116558 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9372 Printed all single excitations greater than 0.171268 Printed all double excitations greater than 0.103282 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.7393 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 80.0707 % Double Excitation Contribution : 19.9293 % ||T1||/||T2|| : 2.0044 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 | | 0.732632 | | 1 2 | 3 1 | 18 | | 0.192555 | | 2 1 | 1 2 | 6 | | 0.440883 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 4 9 3 1 | 14 9 | 238 | 0.091868 | | 2 1 1 1 | 5 6 1 2 | 5 17 | 453 | -0.103344 | | 2 1 1 1 | 2 3 2 3 | 7 25 | 679 | -0.122637 | | 2 1 1 1 | 2 3 3 3 | 12 25 | 684 | -0.106062 | | 1 1 2 1 | 6 6 1 2 | 21 17 | 469 | 0.139579 | | 1 1 2 1 | 9 2 1 3 | 24 24 | 668 | 0.153181 | | 4 3 1 1 | 1 2 2 3 | 3 12 | 1383 | -0.166096 | | 2 1 3 3 | 4 3 1 1 | 15 20 | 1523 | 0.104909 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9461 Printed all single excitations greater than 0.178964 Printed all double excitations greater than 0.089284 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.394662 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.213017 5.796475 2 0.373210 10.155555 3 0.394806 10.743206 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.394806 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.213016 5.796459 2 0.373207 10.155485 3 0.394804 10.743160 Converged root to diff. 0.000002 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 3 -123.940130448648532 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.7965 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.1315 % Double Excitation Contribution : 7.8685 % ||T1||/||T2|| : 3.4218 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 | | -0.209538 | | 2 1 | 1 3 | 11 | | 0.918794 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 4 9 3 1 | 14 9 | 238 | -0.101837 | | 2 1 1 1 | 2 10 1 1 | 2 10 | 254 | 0.073830 | | 2 1 1 1 | 5 6 1 2 | 5 17 | 453 | -0.086967 | | 2 1 1 1 | 3 6 2 2 | 8 17 | 456 | -0.064916 | | 1 1 2 1 | 1 9 1 1 | 16 9 | 240 | -0.062799 | | 1 1 2 1 | 10 9 1 1 | 25 9 | 249 | 0.084328 | | 3 3 2 1 | 5 3 1 2 | 11 8 | 1327 | -0.064916 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9649 Printed all single excitations greater than 0.191970 Printed all double excitations greater than 0.056102 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.1555 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 73.5470 % Double Excitation Contribution : 26.4530 % ||T1||/||T2|| : 1.6674 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 | | 0.497396 | | 2 1 | 1 2 | 6 | | -0.666080 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 4 9 3 1 | 14 9 | 238 | -0.114574 | | 2 1 1 1 | 5 6 1 2 | 5 17 | 453 | 0.184387 | | 1 1 2 1 | 1 6 1 2 | 16 17 | 464 | -0.296979 | | 1 1 2 1 | 6 6 1 2 | 21 17 | 469 | -0.156586 | | 1 1 2 1 | 9 2 1 3 | 24 24 | 668 | 0.118301 | | 2 1 3 3 | 4 3 1 1 | 15 20 | 1523 | -0.115597 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9372 Printed all single excitations greater than 0.171519 Printed all double excitations greater than 0.102865 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.7432 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 80.1779 % Double Excitation Contribution : 19.8221 % ||T1||/||T2|| : 2.0112 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 | | 0.731380 | | 1 2 | 3 1 | 18 | | 0.192221 | | 2 1 | 1 2 | 6 | | 0.444002 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 4 9 3 1 | 14 9 | 238 | 0.092200 | | 2 1 1 1 | 5 6 1 2 | 5 17 | 453 | -0.104169 | | 2 1 1 1 | 2 3 2 3 | 7 25 | 679 | -0.121977 | | 2 1 1 1 | 2 3 3 3 | 12 25 | 684 | -0.105357 | | 1 1 2 1 | 6 6 1 2 | 21 17 | 469 | 0.138953 | | 1 1 2 1 | 9 2 1 3 | 24 24 | 668 | 0.152445 | | 4 3 1 1 | 1 2 2 3 | 3 12 | 1383 | -0.164576 | | 2 1 3 3 | 4 3 1 1 | 15 20 | 1523 | 0.104568 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9460 Printed all single excitations greater than 0.179084 Printed all double excitations greater than 0.089044 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.373207 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.213097 5.798669 2 0.373566 10.165245 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.373566 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.213096 5.798631 2 0.373560 10.165079 Converged root to diff. 0.000006 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -123.961374536040566 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.7986 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.1618 % Double Excitation Contribution : 7.8382 % ||T1||/||T2|| : 3.4290 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 | | -0.209526 | | 2 1 | 1 3 | 11 | | 0.918951 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 4 9 3 1 | 14 9 | 238 | -0.101631 | | 2 1 1 1 | 2 10 1 1 | 2 10 | 254 | 0.073302 | | 2 1 1 1 | 5 6 1 2 | 5 17 | 453 | -0.087041 | | 2 1 1 1 | 3 6 2 2 | 8 17 | 456 | -0.064899 | | 1 1 2 1 | 1 9 1 1 | 16 9 | 240 | -0.062701 | | 1 1 2 1 | 10 9 1 1 | 25 9 | 249 | 0.083846 | | 3 3 2 1 | 5 3 1 2 | 11 8 | 1327 | -0.064899 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9649 Printed all single excitations greater than 0.192002 Printed all double excitations greater than 0.055993 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.1651 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 73.8928 % Double Excitation Contribution : 26.1072 % ||T1||/||T2|| : 1.6824 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 | | 0.503253 | | 2 1 | 1 2 | 6 | | -0.664161 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 4 9 3 1 | 14 9 | 238 | -0.113612 | | 2 1 1 1 | 5 6 1 2 | 5 17 | 453 | 0.184189 | | 1 1 2 1 | 1 6 1 2 | 16 17 | 464 | -0.293612 | | 1 1 2 1 | 6 6 1 2 | 21 17 | 469 | -0.153813 | | 1 1 2 1 | 9 2 1 3 | 24 24 | 668 | 0.118973 | | 2 1 3 3 | 4 3 1 1 | 15 20 | 1523 | -0.113897 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9371 Printed all single excitations greater than 0.171922 Printed all double excitations greater than 0.102190 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.213096 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.213650 5.813705 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.213650 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.213648 5.813656 Converged root to diff. 0.000002 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 1 -124.121286390104686 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.8137 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.3600 % Double Excitation Contribution : 7.6400 % ||T1||/||T2|| : 3.4769 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 | | -0.209381 | | 2 1 | 1 3 | 11 | | 0.919993 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 4 9 3 1 | 14 9 | 238 | -0.100271 | | 2 1 1 1 | 2 10 1 1 | 2 10 | 254 | 0.069862 | | 2 1 1 1 | 5 6 1 2 | 5 17 | 453 | -0.087428 | | 2 1 1 1 | 3 6 2 2 | 8 17 | 456 | -0.064796 | | 1 1 2 1 | 1 9 1 1 | 16 9 | 240 | -0.062058 | | 1 1 2 1 | 10 9 1 1 | 25 9 | 249 | 0.080681 | | 3 3 2 1 | 5 3 1 2 | 11 8 | 1327 | -0.064796 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9652 Printed all single excitations greater than 0.192208 Printed all double excitations greater than 0.055281 ******************************************************************************* -------------------------- 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 CCSD RE vector Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 2 MULTIPLICITY 3 CC3 excitation energies with Omega= 0.372929 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1201364127 3.2690780843 2 0.3328446155 9.0571627156 3 0.3689097194 10.0385441126 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -124.214797921057496 @@ 2 2 -124.002089718248996 @@ 2 3 -123.966024614412646 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.2691 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0963 % Double Excitation Contribution (+/-): 0.1413 % / 0.7624 % ||T1||/||T2|| : 10.4716 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 | | 0.963633 | | 2 1 | 2 3 | 12 | | -0.229936 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 10 1 1 | 2 10 | (-) 254 | -0.023307 | | 2 1 1 1 | 5 6 1 2 | 5 17 | (-) 453 | 0.027857 | | 1 1 2 1 | 1 6 1 2 | 16 17 | (-) 464 | 0.023432 | | 2 1 3 3 | 4 3 1 1 | 15 20 | (-) 1523 | -0.021409 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9919 Printed all single excitations greater than 0.199094 Printed all double excitations greater than 0.019013 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.0572 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.2654 % Double Excitation Contribution (+/-): 2.2124 % / 7.5222 % ||T1||/||T2|| : 3.0451 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 | | 0.908950 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 4 9 3 1 | 14 9 | (-) 238 | -0.089703 | | 2 1 1 1 | 5 6 1 2 | 5 17 | (-) 453 | 0.080609 | | 1 1 2 1 | 6 6 1 2 | 21 17 | (+) 469 | 0.120393 | | 1 1 2 1 | 6 6 1 2 | 21 17 | (-) 469 | -0.143040 | | 2 1 3 3 | 4 3 1 1 | 15 20 | (-) 1523 | -0.117804 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9432 Printed all single excitations greater than 0.190016 Printed all double excitations greater than 0.062401 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.0385 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.9765 % Double Excitation Contribution (+/-): 1.4087 % / 5.6148 % ||T1||/||T2|| : 3.6384 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 | | 0.927266 | | 1 2 | 3 1 | 18 | | 0.242655 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 3 2 3 | 7 25 | (-) 679 | 0.074010 | | 2 1 1 1 | 2 3 3 3 | 12 25 | (+) 684 | -0.057503 | | 2 1 1 1 | 2 3 3 3 | 12 25 | (-) 684 | 0.066827 | | 1 1 2 1 | 1 6 1 2 | 16 17 | (-) 464 | -0.067942 | | 1 1 2 1 | 6 6 1 2 | 21 17 | (+) 469 | -0.082564 | | 1 1 2 1 | 6 6 1 2 | 21 17 | (-) 469 | 0.075106 | | 1 1 2 1 | 9 2 1 3 | 24 24 | (-) 668 | -0.078812 | | 2 1 3 3 | 4 3 1 1 | 15 20 | (-) 1523 | 0.094588 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9819 Printed all single excitations greater than 0.192849 Printed all double excitations greater than 0.053004 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.368910 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.120142 3.269230 2 0.332924 9.059325 3 0.368945 10.039502 Converged root to diff. -0.000035 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 3 -123.965989408110929 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.2692 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0968 % Double Excitation Contribution (+/-): 0.1412 % / 0.7621 % ||T1||/||T2|| : 10.4744 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 | | 0.963634 | | 2 1 | 2 3 | 12 | | -0.229941 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 10 1 1 | 2 10 | (-) 254 | -0.023281 | | 2 1 1 1 | 5 6 1 2 | 5 17 | (-) 453 | 0.027865 | | 1 1 2 1 | 1 6 1 2 | 16 17 | (-) 464 | 0.023418 | | 2 1 3 3 | 4 3 1 1 | 15 20 | (-) 1523 | -0.021399 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9919 Printed all single excitations greater than 0.199095 Printed all double excitations greater than 0.019008 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.0593 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.3142 % Double Excitation Contribution (+/-): 2.1964 % / 7.4894 % ||T1||/||T2|| : 3.0536 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 | | 0.909136 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 4 9 3 1 | 14 9 | (-) 238 | -0.089619 | | 2 1 1 1 | 5 6 1 2 | 5 17 | (-) 453 | 0.080647 | | 1 1 2 1 | 6 6 1 2 | 21 17 | (+) 469 | 0.119790 | | 1 1 2 1 | 6 6 1 2 | 21 17 | (-) 469 | -0.142457 | | 2 1 3 3 | 4 3 1 1 | 15 20 | (-) 1523 | -0.117353 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9431 Printed all single excitations greater than 0.190068 Printed all double excitations greater than 0.062244 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.0395 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.0101 % Double Excitation Contribution (+/-): 1.3977 % / 5.5922 % ||T1||/||T2|| : 3.6478 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 | | 0.927359 | | 1 2 | 3 1 | 18 | | 0.242606 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 3 2 3 | 7 25 | (-) 679 | 0.073930 | | 2 1 1 1 | 2 3 3 3 | 12 25 | (+) 684 | -0.057399 | | 2 1 1 1 | 2 3 3 3 | 12 25 | (-) 684 | 0.066732 | | 1 1 2 1 | 1 6 1 2 | 16 17 | (-) 464 | -0.067853 | | 1 1 2 1 | 6 6 1 2 | 21 17 | (+) 469 | -0.082076 | | 1 1 2 1 | 6 6 1 2 | 21 17 | (-) 469 | 0.074690 | | 1 1 2 1 | 9 2 1 3 | 24 24 | (-) 668 | -0.078756 | | 2 1 3 3 | 4 3 1 1 | 15 20 | (-) 1523 | 0.094220 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9819 Printed all single excitations greater than 0.192883 Printed all double excitations greater than 0.052877 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.332924 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.120201 3.270829 2 0.333571 9.076929 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.333571 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.120201 3.270823 2 0.333571 9.076939 Converged root to diff. -0.000000 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -124.001362941563258 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.2708 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1030 % Double Excitation Contribution (+/-): 0.1398 % / 0.7572 % ||T1||/||T2|| : 10.5110 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 | | 0.963625 | | 2 1 | 2 3 | 12 | | -0.230100 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 10 1 1 | 2 10 | (-) 254 | -0.023058 | | 2 1 1 1 | 5 6 1 2 | 5 17 | (-) 453 | 0.027853 | | 1 1 2 1 | 1 6 1 2 | 16 17 | (-) 464 | 0.023227 | | 2 1 3 3 | 4 3 1 1 | 15 20 | (-) 1523 | -0.021234 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9919 Printed all single excitations greater than 0.199101 Printed all double excitations greater than 0.018942 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.0769 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.7506 % Double Excitation Contribution (+/-): 2.0555 % / 7.1939 % ||T1||/||T2|| : 3.1323 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 | | 0.911013 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 4 9 3 1 | 14 9 | (-) 238 | -0.089268 | | 2 1 1 1 | 5 6 1 2 | 5 17 | (-) 453 | 0.081393 | | 1 1 2 1 | 6 6 1 2 | 21 17 | (+) 469 | 0.114368 | | 1 1 2 1 | 6 6 1 2 | 21 17 | (-) 469 | -0.137085 | | 2 1 3 3 | 4 3 1 1 | 15 20 | (-) 1523 | -0.112547 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9429 Printed all single excitations greater than 0.190526 Printed all double excitations greater than 0.060826 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.120201 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.120503 3.279057 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.120503 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.120503 3.279055 Converged root to diff. 0.000000 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 1 -124.214431283098648 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.2791 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1351 % Double Excitation Contribution (+/-): 0.1331 % / 0.7318 % ||T1||/||T2|| : 10.7064 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 | | 0.963615 | | 2 1 | 2 3 | 12 | | -0.230768 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 10 1 1 | 2 10 | (-) 254 | -0.021981 | | 2 1 1 1 | 5 6 1 2 | 5 17 | (-) 453 | 0.027730 | | 1 1 2 1 | 1 6 1 2 | 16 17 | (-) 464 | 0.022091 | | 2 1 3 3 | 4 3 1 1 | 15 20 | (-) 1523 | -0.020284 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9919 Printed all single excitations greater than 0.199133 Printed all double excitations greater than 0.018599 ******************************************************************************* -------------------------- 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 CCSD RE vector Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 3 MULTIPLICITY 1 CC3 excitation energies with Omega= 0.407483 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2129676352 5.7951441448 2 0.3729848423 10.1494338470 3 0.3946620248 10.7392999910 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -124.121966698617186 @@ 3 2 -123.961949491533716 @@ 3 3 -123.940272308944841 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.7951 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.1128 % Double Excitation Contribution : 7.8872 % ||T1||/||T2|| : 3.4174 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 | | -0.209545 | | 3 1 | 1 3 | 11 | | 0.918695 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 4 9 3 1 | 14 9 | 238 | -0.101962 | | 3 1 1 1 | 2 10 1 1 | 2 10 | 254 | 0.084621 | | 3 1 1 1 | 5 6 1 2 | 5 17 | 453 | -0.086927 | | 3 1 1 1 | 3 6 2 2 | 8 17 | 456 | 0.064929 | | 4 1 2 1 | 1 9 1 1 | 16 9 | 240 | -0.062865 | | 1 1 3 1 | 8 9 1 1 | 25 9 | 249 | 0.074151 | | 3 2 2 1 | 5 3 1 2 | 11 8 | 1327 | -0.064929 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9648 Printed all single excitations greater than 0.191951 Printed all double excitations greater than 0.056168 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.1494 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 73.3319 % Double Excitation Contribution : 26.6681 % ||T1||/||T2|| : 1.6583 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 | | 0.493848 | | 3 1 | 1 2 | 6 | | -0.667173 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 4 9 3 1 | 14 9 | 238 | -0.115201 | | 3 1 1 1 | 5 6 1 2 | 5 17 | 453 | 0.184711 | | 4 1 2 1 | 1 6 1 2 | 16 17 | 464 | -0.158265 | | 1 1 3 1 | 4 6 1 2 | 21 17 | 469 | -0.298944 | | 1 1 3 1 | 9 5 1 3 | 26 27 | 754 | 0.117886 | | 4 2 1 1 | 1 2 2 3 | 3 12 | 1383 | -0.116558 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9372 Printed all single excitations greater than 0.171268 Printed all double excitations greater than 0.103282 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.7393 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 80.0707 % Double Excitation Contribution : 19.9293 % ||T1||/||T2|| : 2.0044 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 | | 0.732632 | | 1 3 | 3 1 | 20 | | 0.192555 | | 3 1 | 1 2 | 6 | | 0.440883 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 4 9 3 1 | 14 9 | 238 | 0.091868 | | 3 1 1 1 | 5 6 1 2 | 5 17 | 453 | -0.103344 | | 3 1 1 1 | 4 6 2 3 | 9 28 | 765 | -0.106062 | | 3 1 1 1 | 4 6 3 3 | 14 28 | 770 | -0.122637 | | 4 1 2 1 | 1 6 1 2 | 16 17 | 464 | 0.139579 | | 1 1 3 1 | 9 5 1 3 | 26 27 | 754 | 0.153181 | | 4 2 1 1 | 1 2 2 3 | 3 12 | 1383 | 0.104909 | | 2 1 3 2 | 4 5 1 1 | 15 20 | 1523 | -0.166096 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9461 Printed all single excitations greater than 0.178964 Printed all double excitations greater than 0.089284 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.394662 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.213017 5.796475 2 0.373210 10.155555 3 0.394806 10.743206 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.394806 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.213016 5.796459 2 0.373207 10.155485 3 0.394804 10.743160 Converged root to diff. 0.000002 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 3 -123.940130448648532 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.7965 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.1315 % Double Excitation Contribution : 7.8685 % ||T1||/||T2|| : 3.4218 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 | | -0.209538 | | 3 1 | 1 3 | 11 | | 0.918794 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 4 9 3 1 | 14 9 | 238 | -0.101837 | | 3 1 1 1 | 2 10 1 1 | 2 10 | 254 | 0.084328 | | 3 1 1 1 | 5 6 1 2 | 5 17 | 453 | -0.086967 | | 3 1 1 1 | 3 6 2 2 | 8 17 | 456 | 0.064916 | | 4 1 2 1 | 1 9 1 1 | 16 9 | 240 | -0.062799 | | 1 1 3 1 | 8 9 1 1 | 25 9 | 249 | 0.073830 | | 3 2 2 1 | 5 3 1 2 | 11 8 | 1327 | -0.064916 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9649 Printed all single excitations greater than 0.191970 Printed all double excitations greater than 0.056102 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.1555 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 73.5470 % Double Excitation Contribution : 26.4530 % ||T1||/||T2|| : 1.6674 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 | | 0.497396 | | 3 1 | 1 2 | 6 | | -0.666080 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 4 9 3 1 | 14 9 | 238 | -0.114574 | | 3 1 1 1 | 5 6 1 2 | 5 17 | 453 | 0.184387 | | 4 1 2 1 | 1 6 1 2 | 16 17 | 464 | -0.156586 | | 1 1 3 1 | 4 6 1 2 | 21 17 | 469 | -0.296979 | | 1 1 3 1 | 9 5 1 3 | 26 27 | 754 | 0.118301 | | 4 2 1 1 | 1 2 2 3 | 3 12 | 1383 | -0.115597 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9372 Printed all single excitations greater than 0.171519 Printed all double excitations greater than 0.102865 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.7432 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 80.1779 % Double Excitation Contribution : 19.8221 % ||T1||/||T2|| : 2.0112 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 | | 0.731380 | | 1 3 | 3 1 | 20 | | 0.192221 | | 3 1 | 1 2 | 6 | | 0.444002 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 4 9 3 1 | 14 9 | 238 | 0.092200 | | 3 1 1 1 | 5 6 1 2 | 5 17 | 453 | -0.104169 | | 3 1 1 1 | 4 6 2 3 | 9 28 | 765 | -0.105357 | | 3 1 1 1 | 4 6 3 3 | 14 28 | 770 | -0.121977 | | 4 1 2 1 | 1 6 1 2 | 16 17 | 464 | 0.138953 | | 1 1 3 1 | 9 5 1 3 | 26 27 | 754 | 0.152445 | | 4 2 1 1 | 1 2 2 3 | 3 12 | 1383 | 0.104568 | | 2 1 3 2 | 4 5 1 1 | 15 20 | 1523 | -0.164576 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9460 Printed all single excitations greater than 0.179084 Printed all double excitations greater than 0.089044 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.373207 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.213097 5.798669 2 0.373566 10.165245 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.373566 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.213096 5.798631 2 0.373560 10.165079 Converged root to diff. 0.000006 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -123.961374536040566 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.7986 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.1618 % Double Excitation Contribution : 7.8382 % ||T1||/||T2|| : 3.4290 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 | | -0.209526 | | 3 1 | 1 3 | 11 | | 0.918951 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 4 9 3 1 | 14 9 | 238 | -0.101631 | | 3 1 1 1 | 2 10 1 1 | 2 10 | 254 | 0.083846 | | 3 1 1 1 | 5 6 1 2 | 5 17 | 453 | -0.087041 | | 3 1 1 1 | 3 6 2 2 | 8 17 | 456 | 0.064899 | | 4 1 2 1 | 1 9 1 1 | 16 9 | 240 | -0.062701 | | 1 1 3 1 | 8 9 1 1 | 25 9 | 249 | 0.073302 | | 3 2 2 1 | 5 3 1 2 | 11 8 | 1327 | -0.064899 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9649 Printed all single excitations greater than 0.192002 Printed all double excitations greater than 0.055993 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.1651 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 73.8928 % Double Excitation Contribution : 26.1072 % ||T1||/||T2|| : 1.6824 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 | | 0.503253 | | 3 1 | 1 2 | 6 | | -0.664161 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 4 9 3 1 | 14 9 | 238 | -0.113612 | | 3 1 1 1 | 5 6 1 2 | 5 17 | 453 | 0.184189 | | 4 1 2 1 | 1 6 1 2 | 16 17 | 464 | -0.153813 | | 1 1 3 1 | 4 6 1 2 | 21 17 | 469 | -0.293612 | | 1 1 3 1 | 9 5 1 3 | 26 27 | 754 | 0.118973 | | 4 2 1 1 | 1 2 2 3 | 3 12 | 1383 | -0.113897 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9371 Printed all single excitations greater than 0.171922 Printed all double excitations greater than 0.102190 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.213096 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.213650 5.813705 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.213650 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.213648 5.813656 Converged root to diff. 0.000002 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 1 -124.121286390104686 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.8137 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.3600 % Double Excitation Contribution : 7.6400 % ||T1||/||T2|| : 3.4769 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 | | -0.209381 | | 3 1 | 1 3 | 11 | | 0.919993 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 4 9 3 1 | 14 9 | 238 | -0.100271 | | 3 1 1 1 | 2 10 1 1 | 2 10 | 254 | 0.080681 | | 3 1 1 1 | 5 6 1 2 | 5 17 | 453 | -0.087428 | | 3 1 1 1 | 3 6 2 2 | 8 17 | 456 | 0.064796 | | 4 1 2 1 | 1 9 1 1 | 16 9 | 240 | -0.062058 | | 1 1 3 1 | 8 9 1 1 | 25 9 | 249 | 0.069862 | | 3 2 2 1 | 5 3 1 2 | 11 8 | 1327 | -0.064796 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9652 Printed all single excitations greater than 0.192208 Printed all double excitations greater than 0.055281 ******************************************************************************* -------------------------- 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 CCSD RE vector Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 3 MULTIPLICITY 3 CC3 excitation energies with Omega= 0.372929 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1201364127 3.2690780843 2 0.3328446155 9.0571627156 3 0.3689097194 10.0385441126 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -124.214797921057496 @@ 3 2 -124.002089718248996 @@ 3 3 -123.966024614412646 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.2691 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0963 % Double Excitation Contribution (+/-): 0.1413 % / 0.7624 % ||T1||/||T2|| : 10.4716 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 | | 0.963633 | | 3 1 | 2 3 | 12 | | -0.229936 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 6 1 2 | 5 17 | (-) 453 | 0.027857 | | 1 1 3 1 | 8 9 1 1 | 25 9 | (-) 249 | -0.023307 | | 1 1 3 1 | 4 6 1 2 | 21 17 | (-) 469 | 0.023432 | | 4 2 1 1 | 1 2 2 3 | 3 12 | (-) 1383 | -0.021409 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9919 Printed all single excitations greater than 0.199094 Printed all double excitations greater than 0.019013 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.0572 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.2654 % Double Excitation Contribution (+/-): 2.2124 % / 7.5222 % ||T1||/||T2|| : 3.0451 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 | | 0.908950 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 4 9 3 1 | 14 9 | (-) 238 | -0.089703 | | 3 1 1 1 | 5 6 1 2 | 5 17 | (-) 453 | 0.080609 | | 4 1 2 1 | 1 6 1 2 | 16 17 | (-) 464 | -0.143040 | | 4 2 1 1 | 1 2 2 3 | 3 12 | (+) 1383 | -0.120393 | | 4 2 1 1 | 1 2 2 3 | 3 12 | (-) 1383 | -0.117804 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9432 Printed all single excitations greater than 0.190016 Printed all double excitations greater than 0.062401 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.0385 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.9765 % Double Excitation Contribution (+/-): 1.4087 % / 5.6148 % ||T1||/||T2|| : 3.6384 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 | | 0.927266 | | 1 3 | 3 1 | 20 | | 0.242655 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 4 6 2 3 | 9 28 | (-) 765 | 0.066827 | | 3 1 1 1 | 4 6 3 3 | 14 28 | (-) 770 | 0.074010 | | 4 1 2 1 | 1 6 1 2 | 16 17 | (-) 464 | 0.075106 | | 1 1 3 1 | 4 6 1 2 | 21 17 | (-) 469 | -0.067942 | | 1 1 3 1 | 9 5 1 3 | 26 27 | (-) 754 | -0.078812 | | 4 2 1 1 | 1 2 2 3 | 3 12 | (+) 1383 | 0.082564 | | 4 2 1 1 | 1 2 2 3 | 3 12 | (-) 1383 | 0.094588 | | 4 1 1 2 | 2 6 2 1 | 4 21 | (+) 1528 | 0.057503 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9819 Printed all single excitations greater than 0.192849 Printed all double excitations greater than 0.053004 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.368910 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.120142 3.269230 2 0.332924 9.059325 3 0.368945 10.039502 Converged root to diff. -0.000035 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 3 -123.965989408110929 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.2692 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0968 % Double Excitation Contribution (+/-): 0.1412 % / 0.7621 % ||T1||/||T2|| : 10.4744 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 | | 0.963634 | | 3 1 | 2 3 | 12 | | -0.229941 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 6 1 2 | 5 17 | (-) 453 | 0.027865 | | 1 1 3 1 | 8 9 1 1 | 25 9 | (-) 249 | -0.023281 | | 1 1 3 1 | 4 6 1 2 | 21 17 | (-) 469 | 0.023418 | | 4 2 1 1 | 1 2 2 3 | 3 12 | (-) 1383 | -0.021399 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9919 Printed all single excitations greater than 0.199095 Printed all double excitations greater than 0.019008 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.0593 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.3142 % Double Excitation Contribution (+/-): 2.1964 % / 7.4894 % ||T1||/||T2|| : 3.0536 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 | | 0.909136 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 4 9 3 1 | 14 9 | (-) 238 | -0.089619 | | 3 1 1 1 | 5 6 1 2 | 5 17 | (-) 453 | 0.080647 | | 4 1 2 1 | 1 6 1 2 | 16 17 | (-) 464 | -0.142457 | | 4 2 1 1 | 1 2 2 3 | 3 12 | (+) 1383 | -0.119790 | | 4 2 1 1 | 1 2 2 3 | 3 12 | (-) 1383 | -0.117353 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9431 Printed all single excitations greater than 0.190068 Printed all double excitations greater than 0.062244 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.0395 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.0101 % Double Excitation Contribution (+/-): 1.3977 % / 5.5922 % ||T1||/||T2|| : 3.6478 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 | | 0.927359 | | 1 3 | 3 1 | 20 | | 0.242606 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 4 6 2 3 | 9 28 | (-) 765 | 0.066732 | | 3 1 1 1 | 4 6 3 3 | 14 28 | (-) 770 | 0.073930 | | 4 1 2 1 | 1 6 1 2 | 16 17 | (-) 464 | 0.074690 | | 1 1 3 1 | 4 6 1 2 | 21 17 | (-) 469 | -0.067853 | | 1 1 3 1 | 9 5 1 3 | 26 27 | (-) 754 | -0.078756 | | 4 2 1 1 | 1 2 2 3 | 3 12 | (+) 1383 | 0.082076 | | 4 2 1 1 | 1 2 2 3 | 3 12 | (-) 1383 | 0.094220 | | 4 1 1 2 | 2 6 2 1 | 4 21 | (+) 1528 | 0.057399 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9819 Printed all single excitations greater than 0.192883 Printed all double excitations greater than 0.052877 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.332924 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.120201 3.270829 2 0.333571 9.076929 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.333571 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.120201 3.270823 2 0.333571 9.076939 Converged root to diff. -0.000000 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -124.001362941563258 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.2708 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1030 % Double Excitation Contribution (+/-): 0.1398 % / 0.7572 % ||T1||/||T2|| : 10.5110 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 | | 0.963625 | | 3 1 | 2 3 | 12 | | -0.230100 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 6 1 2 | 5 17 | (-) 453 | 0.027853 | | 1 1 3 1 | 8 9 1 1 | 25 9 | (-) 249 | -0.023058 | | 1 1 3 1 | 4 6 1 2 | 21 17 | (-) 469 | 0.023227 | | 4 2 1 1 | 1 2 2 3 | 3 12 | (-) 1383 | -0.021234 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9919 Printed all single excitations greater than 0.199101 Printed all double excitations greater than 0.018942 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.0769 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.7506 % Double Excitation Contribution (+/-): 2.0555 % / 7.1939 % ||T1||/||T2|| : 3.1323 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 | | 0.911013 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 4 9 3 1 | 14 9 | (-) 238 | -0.089268 | | 3 1 1 1 | 5 6 1 2 | 5 17 | (-) 453 | 0.081393 | | 4 1 2 1 | 1 6 1 2 | 16 17 | (-) 464 | -0.137085 | | 4 2 1 1 | 1 2 2 3 | 3 12 | (+) 1383 | -0.114368 | | 4 2 1 1 | 1 2 2 3 | 3 12 | (-) 1383 | -0.112547 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9429 Printed all single excitations greater than 0.190526 Printed all double excitations greater than 0.060826 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.120201 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.120503 3.279057 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.120503 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.120503 3.279055 Converged root to diff. 0.000000 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 1 -124.214431283098648 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.2791 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1351 % Double Excitation Contribution (+/-): 0.1331 % / 0.7318 % ||T1||/||T2|| : 10.7064 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 | | 0.963615 | | 3 1 | 2 3 | 12 | | -0.230768 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 6 1 2 | 5 17 | (-) 453 | 0.027730 | | 1 1 3 1 | 8 9 1 1 | 25 9 | (-) 249 | -0.021981 | | 1 1 3 1 | 4 6 1 2 | 21 17 | (-) 469 | 0.022091 | | 4 2 1 1 | 1 2 2 3 | 3 12 | (-) 1383 | -0.020284 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9919 Printed all single excitations greater than 0.199133 Printed all double excitations greater than 0.018599 ******************************************************************************* -------------------------- 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 CCSD RE vector Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 4 MULTIPLICITY 1 CC3 excitation energies with Omega= 0.425355 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2644917458 7.1971865155 2 0.2681815089 7.2975900753 3 0.3828617593 10.4181984313 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -124.070442587977155 @@ 4 2 -124.066752824934312 @@ 4 3 -123.952072574497322 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.1972 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 82.7189 % Double Excitation Contribution : 17.2811 % ||T1||/||T2|| : 2.1878 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 | | 0.633364 | | 3 2 | 1 1 | 7 | | 0.633364 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 3 | 11 11 | 291 | 0.106751 | | 4 1 1 1 | 2 8 2 2 | 4 19 | 1076 | -0.130674 | | 3 1 2 1 | 3 7 1 2 | 9 18 | 1065 | 0.119852 | | 3 1 2 1 | 3 8 1 2 | 9 19 | 1081 | -0.125072 | | 3 1 2 1 | 5 10 1 3 | 11 32 | 1291 | -0.125072 | | 2 1 3 1 | 5 9 1 3 | 16 31 | 1280 | 0.119852 | | 2 1 3 1 | 5 10 1 3 | 16 32 | 1296 | -0.130674 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9528 Printed all single excitations greater than 0.181900 Printed all double excitations greater than 0.083141 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.2976 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 84.4635 % Double Excitation Contribution : 15.5365 % ||T1||/||T2|| : 2.3316 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 | | -0.640093 | | 3 2 | 1 1 | 7 | | 0.640093 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 8 2 2 | 4 19 | 1076 | -0.124303 | | 3 1 2 1 | 3 7 1 2 | 9 18 | 1065 | 0.121170 | | 3 1 2 1 | 3 8 1 2 | 9 19 | 1081 | -0.124303 | | 3 1 2 1 | 5 10 1 3 | 11 32 | 1291 | 0.124303 | | 2 1 3 1 | 5 9 1 3 | 16 31 | 1280 | -0.121170 | | 2 1 3 1 | 5 10 1 3 | 16 32 | 1296 | 0.124303 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9543 Printed all single excitations greater than 0.183808 Printed all double excitations greater than 0.078833 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.4182 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 3.9344 % Double Excitation Contribution : 96.0656 % ||T1||/||T2|| : 0.2024 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 | | 0.082606 | | 3 2 | 1 1 | 7 | | 0.082606 | | 4 1 | 1 3 | 5 | | 0.158366 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 3 | 11 11 | 291 | -0.925619 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9463 Printed all single excitations greater than 0.039671 Printed all double excitations greater than 0.196026 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.382862 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.265097 7.213664 2 0.268731 7.312546 3 0.383856 10.445254 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.383856 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.265080 7.213202 2 0.268716 7.312138 3 0.383833 10.444635 Converged root to diff. 0.000023 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -123.951101050254479 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.2132 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 83.0289 % Double Excitation Contribution : 16.9711 % ||T1||/||T2|| : 2.2119 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 | | 0.634602 | | 3 2 | 1 1 | 7 | | 0.634602 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 3 | 11 11 | 291 | 0.106035 | | 4 1 1 1 | 2 8 2 2 | 4 19 | 1076 | -0.128810 | | 3 1 2 1 | 3 7 1 2 | 9 18 | 1065 | 0.118749 | | 3 1 2 1 | 3 8 1 2 | 9 19 | 1081 | -0.123140 | | 3 1 2 1 | 5 10 1 3 | 11 32 | 1291 | -0.123140 | | 2 1 3 1 | 5 9 1 3 | 16 31 | 1280 | 0.118749 | | 2 1 3 1 | 5 10 1 3 | 16 32 | 1296 | -0.128810 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9531 Printed all single excitations greater than 0.182240 Printed all double excitations greater than 0.082392 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.3121 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 84.7715 % Double Excitation Contribution : 15.2285 % ||T1||/||T2|| : 2.3594 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 | | -0.641312 | | 3 2 | 1 1 | 7 | | 0.641312 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 8 2 2 | 4 19 | 1076 | -0.122249 | | 3 1 2 1 | 3 7 1 2 | 9 18 | 1065 | 0.120104 | | 3 1 2 1 | 3 8 1 2 | 9 19 | 1081 | -0.122249 | | 3 1 2 1 | 5 10 1 3 | 11 32 | 1291 | 0.122249 | | 2 1 3 1 | 5 9 1 3 | 16 31 | 1280 | -0.120104 | | 2 1 3 1 | 5 10 1 3 | 16 32 | 1296 | 0.122249 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9546 Printed all single excitations greater than 0.184143 Printed all double excitations greater than 0.078047 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.4446 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 3.9605 % Double Excitation Contribution : 96.0395 % ||T1||/||T2|| : 0.2031 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 | | 0.082867 | | 3 2 | 1 1 | 7 | | 0.082867 | | 4 1 | 1 3 | 5 | | 0.158965 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 3 | 11 11 | 291 | -0.925729 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9466 Printed all single excitations greater than 0.039802 Printed all double excitations greater than 0.195999 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.268716 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.266545 7.253048 2 0.270052 7.348490 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.270052 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.266526 7.252543 2 0.270036 7.348046 Converged root to diff. 0.000016 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -124.064898599609108 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.2525 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 83.7754 % Double Excitation Contribution : 16.2246 % ||T1||/||T2|| : 2.2723 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 | | 0.637577 | | 3 2 | 1 1 | 7 | | 0.637577 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 3 | 11 11 | 291 | 0.104405 | | 4 1 1 1 | 2 8 2 2 | 4 19 | 1076 | -0.124274 | | 3 1 2 1 | 3 7 1 2 | 9 18 | 1065 | 0.115945 | | 3 1 2 1 | 3 8 1 2 | 9 19 | 1081 | -0.118450 | | 3 1 2 1 | 5 10 1 3 | 11 32 | 1291 | -0.118450 | | 2 1 3 1 | 5 9 1 3 | 16 31 | 1280 | 0.115945 | | 2 1 3 1 | 5 10 1 3 | 16 32 | 1296 | -0.124274 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9538 Printed all single excitations greater than 0.183058 Printed all double excitations greater than 0.080559 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.3480 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 85.5121 % Double Excitation Contribution : 14.4879 % ||T1||/||T2|| : 2.4295 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 | | -0.644233 | | 3 2 | 1 1 | 7 | | 0.644233 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 8 2 2 | 4 19 | 1076 | -0.117276 | | 3 1 2 1 | 3 7 1 2 | 9 18 | 1065 | 0.117406 | | 3 1 2 1 | 3 8 1 2 | 9 19 | 1081 | -0.117276 | | 3 1 2 1 | 5 10 1 3 | 11 32 | 1291 | 0.117276 | | 2 1 3 1 | 5 9 1 3 | 16 31 | 1280 | -0.117406 | | 2 1 3 1 | 5 10 1 3 | 16 32 | 1296 | 0.117276 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9553 Printed all single excitations greater than 0.184945 Printed all double excitations greater than 0.076126 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.266526 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.266566 7.253643 Converged root to diff. -0.000040 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -124.068367835796451 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.2536 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 83.7961 % Double Excitation Contribution : 16.2039 % ||T1||/||T2|| : 2.2741 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 | | 0.637657 | | 3 2 | 1 1 | 7 | | 0.637657 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 3 | 11 11 | 291 | 0.104343 | | 4 1 1 1 | 2 8 2 2 | 4 19 | 1076 | -0.124142 | | 3 1 2 1 | 3 7 1 2 | 9 18 | 1065 | 0.115899 | | 3 1 2 1 | 3 8 1 2 | 9 19 | 1081 | -0.118315 | | 3 1 2 1 | 5 10 1 3 | 11 32 | 1291 | -0.118315 | | 2 1 3 1 | 5 9 1 3 | 16 31 | 1280 | 0.115899 | | 2 1 3 1 | 5 10 1 3 | 16 32 | 1296 | -0.124142 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9538 Printed all single excitations greater than 0.183080 Printed all double excitations greater than 0.080508 ******************************************************************************* -------------------------- 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 CCSD RE vector Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 4 MULTIPLICITY 3 CC3 excitation energies with Omega= 0.392576 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2634982927 7.1701532800 2 0.2652112287 7.2167646398 3 0.3362608696 9.1501237168 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -124.071436041133310 @@ 4 2 -124.069723105125505 @@ 4 3 -123.998673464209446 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.1702 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.4279 % Double Excitation Contribution (+/-): 1.4848 % / 4.0873 % ||T1||/||T2|| : 4.1166 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 | | 0.676532 | | 3 2 | 1 1 | 7 | | 0.676532 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 8 2 2 | 4 19 | (-) 1076 | 0.063064 | | 3 1 2 1 | 3 7 1 2 | 9 18 | (+) 1065 | 0.062439 | | 3 1 2 1 | 3 7 1 2 | 9 18 | (-) 1065 | -0.064654 | | 3 1 2 1 | 3 8 1 2 | 9 19 | (-) 1081 | 0.057622 | | 3 1 2 1 | 5 10 1 3 | 11 32 | (-) 1291 | 0.057622 | | 2 1 3 1 | 5 9 1 3 | 16 31 | (+) 1280 | 0.062439 | | 2 1 3 1 | 5 9 1 3 | 16 31 | (-) 1280 | -0.064654 | | 2 1 3 1 | 5 10 1 3 | 16 32 | (-) 1296 | 0.063064 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9727 Printed all single excitations greater than 0.194348 Printed all double excitations greater than 0.047210 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.2168 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.4073 % Double Excitation Contribution (+/-): 1.5652 % / 5.0275 % ||T1||/||T2|| : 3.7641 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 | | -0.673185 | | 3 2 | 1 1 | 7 | | 0.673185 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 3 | 11 11 | (-) 291 | -0.078858 | | 4 1 1 1 | 2 8 2 2 | 4 19 | (-) 1076 | 0.067489 | | 3 1 2 1 | 3 7 1 2 | 9 18 | (+) 1065 | 0.063567 | | 3 1 2 1 | 3 7 1 2 | 9 18 | (-) 1065 | -0.064852 | | 3 1 2 1 | 3 8 1 2 | 9 19 | (-) 1081 | 0.058922 | | 3 1 2 1 | 5 10 1 3 | 11 32 | (-) 1291 | -0.058922 | | 2 1 3 1 | 5 9 1 3 | 16 31 | (+) 1280 | -0.063567 | | 2 1 3 1 | 5 9 1 3 | 16 31 | (-) 1280 | 0.064852 | | 2 1 3 1 | 5 10 1 3 | 16 32 | (-) 1296 | -0.067489 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9722 Printed all single excitations greater than 0.193295 Printed all double excitations greater than 0.051353 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.1501 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 10.8204 % Double Excitation Contribution (+/-): 7.9006 % / 81.2791 % ||T1||/||T2|| : 0.3483 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 | | -0.229109 | | 3 2 | 1 1 | 7 | | 0.229109 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 2 3 | 6 11 | (+) 286 | 0.261502 | | 3 2 1 1 | 1 1 3 3 | 11 11 | (-) 291 | 0.831188 | | 3 2 1 1 | 2 1 3 3 | 12 11 | (-) 292 | -0.189091 | | 3 2 1 1 | 1 2 3 3 | 11 12 | (-) 319 | -0.189091 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9673 Printed all single excitations greater than 0.065789 Printed all double excitations greater than 0.188870 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.336261 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.264064 7.185556 2 0.265894 7.235331 3 0.337967 9.196553 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.337967 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.264040 7.184897 2 0.265868 7.234627 3 0.337917 9.195185 Converged root to diff. 0.000050 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -123.997017492747332 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.1849 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.5753 % Double Excitation Contribution (+/-): 1.4528 % / 3.9718 % ||T1||/||T2|| : 4.1754 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 | | 0.677120 | | 3 2 | 1 1 | 7 | | 0.677120 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 8 2 2 | 4 19 | (-) 1076 | 0.061586 | | 3 1 2 1 | 3 7 1 2 | 9 18 | (+) 1065 | 0.061669 | | 3 1 2 1 | 3 7 1 2 | 9 18 | (-) 1065 | -0.063885 | | 3 1 2 1 | 3 8 1 2 | 9 19 | (-) 1081 | 0.056069 | | 3 1 2 1 | 5 10 1 3 | 11 32 | (-) 1291 | 0.056069 | | 2 1 3 1 | 5 9 1 3 | 16 31 | (+) 1280 | 0.061669 | | 2 1 3 1 | 5 9 1 3 | 16 31 | (-) 1280 | -0.063885 | | 2 1 3 1 | 5 10 1 3 | 16 32 | (-) 1296 | 0.061586 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9729 Printed all single excitations greater than 0.194500 Printed all double excitations greater than 0.046582 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.2346 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.5803 % Double Excitation Contribution (+/-): 1.5288 % / 4.8909 % ||T1||/||T2|| : 3.8180 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 | | -0.673872 | | 3 2 | 1 1 | 7 | | 0.673872 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 3 | 11 11 | (-) 291 | -0.077520 | | 4 1 1 1 | 2 8 2 2 | 4 19 | (-) 1076 | 0.066105 | | 3 1 2 1 | 3 7 1 2 | 9 18 | (+) 1065 | 0.062744 | | 3 1 2 1 | 3 7 1 2 | 9 18 | (-) 1065 | -0.064064 | | 3 1 2 1 | 3 8 1 2 | 9 19 | (-) 1081 | 0.057428 | | 3 1 2 1 | 5 10 1 3 | 11 32 | (-) 1291 | -0.057428 | | 2 1 3 1 | 5 9 1 3 | 16 31 | (+) 1280 | -0.062744 | | 2 1 3 1 | 5 9 1 3 | 16 31 | (-) 1280 | 0.064064 | | 2 1 3 1 | 5 10 1 3 | 16 32 | (-) 1296 | -0.066105 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9724 Printed all single excitations greater than 0.193474 Printed all double excitations greater than 0.050674 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.1952 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 10.7797 % Double Excitation Contribution (+/-): 7.7790 % / 81.4413 % ||T1||/||T2|| : 0.3476 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 | | -0.228711 | | 3 2 | 1 1 | 7 | | 0.228711 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 2 3 | 6 11 | (+) 286 | 0.259422 | | 3 2 1 1 | 1 1 3 3 | 11 11 | (-) 291 | 0.832976 | | 3 2 1 1 | 2 1 3 3 | 12 11 | (-) 292 | -0.189606 | | 3 2 1 1 | 1 2 3 3 | 11 12 | (-) 319 | -0.189606 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9683 Printed all single excitations greater than 0.065665 Printed all double excitations greater than 0.188913 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.265868 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.264710 7.203122 2 0.266670 7.256470 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.266670 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.264717 7.203311 2 0.266661 7.256209 Converged root to diff. 0.000010 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -124.068273533756454 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.2033 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.7484 % Double Excitation Contribution (+/-): 1.4151 % / 3.8365 % ||T1||/||T2|| : 4.2476 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 | | 0.677811 | | 3 2 | 1 1 | 7 | | 0.677811 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 8 2 2 | 4 19 | (-) 1076 | 0.059840 | | 3 1 2 1 | 3 7 1 2 | 9 18 | (+) 1065 | 0.060769 | | 3 1 2 1 | 3 7 1 2 | 9 18 | (-) 1065 | -0.062961 | | 3 1 2 1 | 3 8 1 2 | 9 19 | (-) 1081 | 0.054234 | | 3 1 2 1 | 5 10 1 3 | 11 32 | (-) 1291 | 0.054234 | | 2 1 3 1 | 5 9 1 3 | 16 31 | (+) 1280 | 0.060769 | | 2 1 3 1 | 5 9 1 3 | 16 31 | (-) 1280 | -0.062961 | | 2 1 3 1 | 5 10 1 3 | 16 32 | (-) 1296 | 0.059840 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9732 Printed all single excitations greater than 0.194678 Printed all double excitations greater than 0.045833 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.2562 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.7807 % Double Excitation Contribution (+/-): 1.4868 % / 4.7325 % ||T1||/||T2|| : 3.8832 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 | | -0.674669 | | 3 2 | 1 1 | 7 | | 0.674669 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 3 | 11 11 | (-) 291 | -0.076053 | | 4 1 1 1 | 2 8 2 2 | 4 19 | (-) 1076 | 0.064476 | | 3 1 2 1 | 3 7 1 2 | 9 18 | (+) 1065 | 0.061800 | | 3 1 2 1 | 3 7 1 2 | 9 18 | (-) 1065 | -0.063047 | | 3 1 2 1 | 3 8 1 2 | 9 19 | (-) 1081 | 0.055691 | | 3 1 2 1 | 5 10 1 3 | 11 32 | (-) 1291 | -0.055691 | | 2 1 3 1 | 5 9 1 3 | 16 31 | (+) 1280 | -0.061800 | | 2 1 3 1 | 5 9 1 3 | 16 31 | (-) 1280 | 0.063047 | | 2 1 3 1 | 5 10 1 3 | 16 32 | (-) 1296 | -0.064476 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9728 Printed all single excitations greater than 0.193681 Printed all double excitations greater than 0.049877 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.264717 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.264700 7.202851 Converged root to diff. 0.000017 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -124.070234432639950 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.2029 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.7484 % Double Excitation Contribution (+/-): 1.4151 % / 3.8365 % ||T1||/||T2|| : 4.2476 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 | | 0.677811 | | 3 2 | 1 1 | 7 | | 0.677811 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 8 2 2 | 4 19 | (-) 1076 | 0.059840 | | 3 1 2 1 | 3 7 1 2 | 9 18 | (+) 1065 | 0.060769 | | 3 1 2 1 | 3 7 1 2 | 9 18 | (-) 1065 | -0.062961 | | 3 1 2 1 | 3 8 1 2 | 9 19 | (-) 1081 | 0.054234 | | 3 1 2 1 | 5 10 1 3 | 11 32 | (-) 1291 | 0.054234 | | 2 1 3 1 | 5 9 1 3 | 16 31 | (+) 1280 | 0.060769 | | 2 1 3 1 | 5 9 1 3 | 16 31 | (-) 1280 | -0.062961 | | 2 1 3 1 | 5 10 1 3 | 16 32 | (-) 1296 | 0.059840 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9732 Printed all single excitations greater than 0.194678 Printed all double excitations greater than 0.045833 ******************************************************************************* ******************************************************************************* * * * * * SUMMARY OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* Total SCF energy: -124.0459946089 Total MP2 energy: -124.3070663921 Total CC2 energy: -124.3180216154 +=============================================================================+ | sym. | Exci. | CC2 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.2552612 | 6.94601 | 56023.361 | 92.02 | | ^1A1 | 2 | 0.2614890 | 7.11548 | 57390.197 | 89.38 | | ^1A1 | 3 | 0.3838093 | 10.44398 | 84236.409 | 95.50 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.2447092 | 6.65888 | 53707.464 | 97.00 | | ^3A1 | 2 | 0.2521108 | 6.86028 | 55331.923 | 96.75 | | ^3A1 | 3 | 0.2764677 | 7.52307 | 60677.651 | 99.30 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.2119858 | 5.76843 | 46525.498 | 95.61 | | ^1B1 | 2 | 0.3884384 | 10.56995 | 85252.377 | 92.72 | | ^1B1 | 3 | 0.4050650 | 11.02238 | 88901.487 | 92.67 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.1099424 | 2.99169 | 24129.572 | 99.55 | | ^3B1 | 2 | 0.3414133 | 9.29033 | 74931.555 | 97.39 | | ^3B1 | 3 | 0.3736029 | 10.16625 | 81996.353 | 97.73 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.2119858 | 5.76843 | 46525.498 | 95.61 | | ^1B2 | 2 | 0.3884384 | 10.56995 | 85252.377 | 92.72 | | ^1B2 | 3 | 0.4050650 | 11.02238 | 88901.487 | 92.67 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.1099424 | 2.99169 | 24129.572 | 99.55 | | ^3B2 | 2 | 0.3414133 | 9.29033 | 74931.555 | 97.39 | | ^3B2 | 3 | 0.3736029 | 10.16625 | 81996.353 | 97.73 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.2552611 | 6.94601 | 56023.332 | 89.67 | | ^1A2 | 2 | 0.2571163 | 6.99649 | 56430.514 | 90.46 | | ^1A2 | 3 | 0.6557177 | 17.84299 | 143913.401 | 89.20 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.2521085 | 6.86022 | 55331.410 | 96.75 | | ^3A2 | 2 | 0.2561389 | 6.96990 | 56216.001 | 96.48 | | ^3A2 | 3 | 0.6572337 | 17.88424 | 144246.119 | 95.92 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -124.0627603983 2 ^1A1 -124.0565326358 3 ^1A1 -123.9342122928 1 ^3A1 -124.0733124031 2 ^3A1 -124.0659108227 3 ^3A1 -124.0415538912 1 ^1B1 -124.1060358491 2 ^1B1 -123.9295832010 3 ^1B1 -123.9129566315 1 ^3B1 -124.2080791968 2 ^3B1 -123.9766083259 3 ^3B1 -123.9444187388 1 ^1B2 -124.1060358491 2 ^1B2 -123.9295832010 3 ^1B2 -123.9129566315 1 ^3B2 -124.2080791968 2 ^3B2 -123.9766083259 3 ^3B2 -123.9444187388 1 ^1A2 -124.0627605327 2 ^1A2 -124.0609052748 3 ^1A2 -123.6623039090 1 ^3A2 -124.0659131592 2 ^3A2 -124.0618826679 3 ^3A2 -123.6607879300 Total SCF energy: -124.0459946089 Total RSTAR energy: -124.3180216154 Total CCSD energy: -124.3240947282 +=============================================================================+ | sym. | Exci. | CCSD Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.2794876 | 7.60525 | 61340.446 | 92.38 | | ^1A1 | 2 | 0.3071288 | 8.35740 | 67406.990 | 92.97 | | ^1A1 | 3 | 0.3959272 | 10.77373 | 86895.974 | 90.21 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.2642191 | 7.18977 | 57989.381 | 97.53 | | ^3A1 | 2 | 0.2743382 | 7.46512 | 60210.280 | 97.40 | | ^3A1 | 3 | 0.2817769 | 7.66754 | 61842.879 | 98.97 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.2151036 | 5.85327 | 47209.784 | 93.90 | | ^1B1 | 2 | 0.3880435 | 10.55920 | 85165.698 | 89.93 | | ^1B1 | 3 | 0.4074830 | 11.08818 | 89432.177 | 89.08 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.1190442 | 3.23936 | 26127.180 | 99.36 | | ^3B1 | 2 | 0.3466897 | 9.43391 | 76089.601 | 96.99 | | ^3B1 | 3 | 0.3729294 | 10.14793 | 81848.552 | 97.71 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.2151036 | 5.85327 | 47209.784 | 93.90 | | ^1B2 | 2 | 0.3880435 | 10.55920 | 85165.698 | 89.93 | | ^1B2 | 3 | 0.4074830 | 11.08818 | 89432.177 | 89.08 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.1190442 | 3.23936 | 26127.180 | 99.36 | | ^3B2 | 2 | 0.3466897 | 9.43391 | 76089.601 | 96.99 | | ^3B2 | 3 | 0.3729294 | 10.14793 | 81848.552 | 97.71 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.2794849 | 7.60517 | 61339.845 | 91.02 | | ^1A2 | 2 | 0.2821248 | 7.67701 | 61919.227 | 92.66 | | ^1A2 | 3 | 0.4253549 | 11.57449 | 93354.599 | 4.96 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.2743417 | 7.46522 | 60211.037 | 97.40 | | ^3A2 | 2 | 0.2783085 | 7.57316 | 61081.664 | 96.81 | | ^3A2 | 3 | 0.3925761 | 10.68254 | 86160.489 | 8.62 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -124.0446070888 2 ^1A1 -124.0169658799 3 ^1A1 -123.9281675365 1 ^3A1 -124.0598756651 2 ^3A1 -124.0497565062 3 ^3A1 -124.0423178362 1 ^1B1 -124.1089911251 2 ^1B1 -123.9360512506 3 ^1B1 -123.9166117428 1 ^3B1 -124.2050505348 2 ^3B1 -123.9774049943 3 ^3B1 -123.9511652815 1 ^1B2 -124.1089911251 2 ^1B2 -123.9360512506 3 ^1B2 -123.9166117428 1 ^3B2 -124.2050505348 2 ^3B2 -123.9774049943 3 ^3B2 -123.9511652815 1 ^1A2 -124.0446098277 2 ^1A2 -124.0419699670 3 ^1A2 -123.8987398727 1 ^3A2 -124.0497530557 2 ^3A2 -124.0457861875 3 ^3A2 -123.9315186501 Total SCF energy: -124.0459946089 Total RSTAR energy: -124.3240947282 Total CC3 energy: -124.3349343338 +=============================================================================+ | sym. | Exci. | CC3 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.2665653 | 7.25361 | 58504.324 | 86.85 | | ^1A1 | 2 | 0.2826056 | 7.69009 | 62024.751 | 84.15 | | ^1A1 | 3 | 0.3863137 | 10.51213 | 84786.051 | 84.98 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.2572053 | 6.99891 | 56450.030 | 95.07 | | ^3A1 | 2 | 0.2647089 | 7.20309 | 58096.882 | 94.75 | | ^3A1 | 3 | 0.2771379 | 7.54131 | 60824.732 | 98.46 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.2136479 | 5.81366 | 46890.303 | 92.36 | | ^1B1 | 2 | 0.3735598 | 10.16508 | 81986.898 | 73.89 | | ^1B1 | 3 | 0.3948039 | 10.74316 | 86649.436 | 80.18 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.1205031 | 3.27905 | 26447.362 | 99.14 | | ^3B1 | 2 | 0.3335714 | 9.07694 | 73210.458 | 90.75 | | ^3B1 | 3 | 0.3689449 | 10.03950 | 80974.051 | 93.01 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.2136479 | 5.81366 | 46890.303 | 92.36 | | ^1B2 | 2 | 0.3735598 | 10.16508 | 81986.898 | 73.89 | | ^1B2 | 3 | 0.3948039 | 10.74316 | 86649.436 | 80.18 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.1205031 | 3.27905 | 26447.362 | 99.14 | | ^3B2 | 2 | 0.3335714 | 9.07694 | 73210.458 | 90.75 | | ^3B2 | 3 | 0.3689449 | 10.03950 | 80974.051 | 93.01 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.2665665 | 7.25364 | 58504.583 | 83.80 | | ^1A2 | 2 | 0.2700357 | 7.34805 | 59265.993 | 85.51 | | ^1A2 | 3 | 0.3838333 | 10.44463 | 84241.668 | 3.96 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.2646999 | 7.20285 | 58094.913 | 94.75 | | ^3A2 | 2 | 0.2666608 | 7.25621 | 58525.280 | 93.78 | | ^3A2 | 3 | 0.3379168 | 9.19518 | 74164.173 | 10.78 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -124.0683690170 2 ^1A1 -124.0523287736 3 ^1A1 -123.9486206578 1 ^3A1 -124.0777290688 2 ^3A1 -124.0702254600 3 ^3A1 -124.0577964594 1 ^1B1 -124.1212863901 2 ^1B1 -123.9613745360 3 ^1B1 -123.9401304486 1 ^3B1 -124.2144312831 2 ^3B1 -124.0013629416 3 ^3B1 -123.9659894081 1 ^1B2 -124.1212863901 2 ^1B2 -123.9613745360 3 ^1B2 -123.9401304486 1 ^3B2 -124.2144312831 2 ^3B2 -124.0013629416 3 ^3B2 -123.9659894081 1 ^1A2 -124.0683678358 2 ^1A2 -124.0648985996 3 ^1A2 -123.9511010503 1 ^3A2 -124.0702344326 2 ^3A2 -124.0682735338 3 ^3A2 -123.9970174927 1 a.u. = 27.21138 eV. 1 a.u. = 219474.62934 cm-1. ******************************************************************************* ******************************************************************************* * * * * * END OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* CPU and wall time for CC : 970.725 147.487 Date and time (Linux) : Wed Oct 9 15:41:33 2019 Host name : nazare064.cluster .-------------------------------------. | End of Coupled Cluster Section (CC) | `-------------------------------------' Total CPU time used in DALTON: 16 minutes 11 seconds Total wall time used in DALTON: 2 minutes 28 seconds Date and time (Linux) : Wed Oct 9 15:41:33 2019 Host name : nazare064.cluster