************************************************************************ *************** 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 16:46:12 2019 Host name : nazare065.cluster * Work memory size : 6400000000 = 47.684 gigabytes. * Directories for basis set searches: 1) /home/CEISAM/jacquemin-d/TITOU/LIF/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=3.0 Atoms=1 Li 0.0000000 0.0000000000 0.000 Charge=9.0 Atoms=1 F 0.00000000 0.0000000000 2.800 ******************************************************************* *********** 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: 3.00000 Number of symmetry independent centers: 1 Number of basis sets to read; 2 Basis set file used for this atomic type with Z = 3 : "/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 0.75515130 Isotope 1 3 : 0.00000000 0.00000000 -2.04484870 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 --------------- Li 7.016005 F 18.998403 Total mass: 26.014408 amu Natural abundance: 92.500 % 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 ---------------------------------------------------------------------- Li 1 3.0000 27 15 [9s4p1d|3s2p1d] F 1 9.0000 27 15 [9s4p1d|3s2p1d] ---------------------------------------------------------------------- total: 2 12.0000 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 Li : 1 x 0.0000000000 2 y 0.0000000000 3 z -2.0448487008 F : 4 x 0.0000000000 5 y 0.0000000000 6 z 0.7551512992 Symmetry Coordinates -------------------- Number of coordinates in each symmetry: 2 2 2 0 Symmetry A1 ( 1) 1 Li z 3 2 F z 6 Symmetry B1 ( 2) 3 Li x 1 4 F x 4 Symmetry B2 ( 3) 5 Li y 2 6 F y 5 Interatomic separations (in Angstrom): -------------------------------------- Li F ------ ------ Li : 0.000000 F : 1.481696 0.000000 Max interatomic separation is 1.4817 Angstrom ( 2.8000 Bohr) between atoms 2 and 1, "F " and "Li ". Min YX interatomic separation is 1.4817 Angstrom ( 2.8000 Bohr) Bond distances (Angstrom): -------------------------- atom 1 atom 2 distance ------ ------ -------- bond distance: F Li 1.481696 Principal moments of inertia (u*A**2) and principal axes -------------------------------------------------------- IA 0.000000 0.000000 0.000000 1.000000 IB 11.248934 0.000000 1.000000 0.000000 IC 11.248934 1.000000 0.000000 0.000000 Rotational constants -------------------- @ The molecule is linear. B = 44926.84 MHz ( 1.498598 cm-1) @ Nuclear repulsion energy : 9.642857142857 Hartree Symmetry Orbitals ----------------- Number of orbitals in each symmetry: 16 6 6 2 Symmetry A1 ( 1) 1 Li s 1 2 Li s 2 3 Li s 3 4 Li pz 6 5 Li pz 9 6 Li dxx 10 7 Li dyy 13 8 Li 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 Li px 4 18 Li px 7 19 Li dxz 12 20 F px 19 21 F px 22 22 F dxz 27 Symmetry B2 ( 3) 23 Li py 5 24 Li py 8 25 Li dyz 14 26 F py 20 27 F py 23 28 F dyz 29 Symmetry A2 ( 4) 29 Li 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 0.66181559 1.68216733 5.61110625 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: 0.08 seconds Total wall time used in HERMIT: 0.05 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 -26.383141 -2.508778 -1.594290 -0.715032 -0.181391 -0.106568 Huckel EWMO eigenvalues for symmetry : 2 -0.736844 -0.123156 Huckel EWMO eigenvalues for symmetry : 3 -0.736844 -0.123156 ********************************************************************** *SIRIUS* a direct, restricted step, second order MCSCF program * ********************************************************************** Date and time (Linux) : Wed Oct 9 16:46:12 2019 Host name : nazare065.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 12 @ 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 6 | 4 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 12 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 -106.853252791 1.49D+00 -1.07D+02 4 1 1 0 Virial theorem: -V/T = 1.976074 @ MULPOP Li 0.72; F -0.72; 1 Level shift: doubly occupied orbital energies shifted by -2.00D-01 ----------------------------------------------------------------------------- @ 2 -106.921088042 7.53D-01 -6.78D-02 4 1 1 0 Virial theorem: -V/T = 2.011714 @ MULPOP Li 0.54; F -0.54; 2 Level shift: doubly occupied orbital energies shifted by -2.00D-01 ----------------------------------------------------------------------------- @ 3 -106.940654778 8.13D-02 -1.96D-02 4 1 1 0 Virial theorem: -V/T = 2.000389 @ MULPOP Li 0.60; F -0.60; 3 Level shift: doubly occupied orbital energies shifted by -5.00D-02 ----------------------------------------------------------------------------- @ 4 -106.941423887 1.71D-02 -7.69D-04 4 1 1 0 Virial theorem: -V/T = 1.999355 @ MULPOP Li 0.62; F -0.62; 4 Level shift: doubly occupied orbital energies shifted by -1.25D-02 ----------------------------------------------------------------------------- @ 5 -106.941493202 2.91D-03 -6.93D-05 4 1 1 0 Virial theorem: -V/T = 1.999410 @ MULPOP Li 0.62; F -0.62; ----------------------------------------------------------------------------- @ 6 -106.941495494 4.80D-04 -2.29D-06 4 1 1 0 Virial theorem: -V/T = 1.999425 @ MULPOP Li 0.62; F -0.62; ----------------------------------------------------------------------------- @ 7 -106.941495551 1.30D-04 -5.65D-08 4 1 1 0 Virial theorem: -V/T = 1.999428 @ MULPOP Li 0.62; F -0.62; ----------------------------------------------------------------------------- @ 8 -106.941495553 1.82D-05 -2.65D-09 4 1 1 0 Virial theorem: -V/T = 1.999427 @ MULPOP Li 0.62; F -0.62; ----------------------------------------------------------------------------- @ 9 -106.941495553 3.02D-06 -4.19D-11 4 1 1 0 Virial theorem: -V/T = 1.999427 @ MULPOP Li 0.62; F -0.62; ----------------------------------------------------------------------------- @ 10 -106.941495553 3.63D-07 -7.11D-13 4 1 1 0 @ *** DIIS converged in 10 iterations ! @ Converged SCF energy, gradient: -106.941495553337 3.63D-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 : 12 Orbital occupations : 4 1 1 0 Sym Hartree-Fock orbital energies 1 A1 -26.11934853 -2.43674894 -1.38466516 -0.50060309 -0.00023745 0.08625925 0.15471436 0.30019343 0.36821324 0.53072044 0.77390772 1.70246729 2.44964747 4.14723498 4.15171833 8.39652100 2 B1 -0.47551868 0.05070978 0.19792508 0.44286539 1.80653952 4.14520516 3 B2 -0.47551868 0.05070978 0.19792508 0.44286539 1.80653952 4.14520516 4 A2 0.36821324 4.15171833 E(LUMO) : -0.00023745 au (symmetry 1) - E(HOMO) : -0.47551868 au (symmetry 3) ------------------------------------------ gap : 0.47528123 au --- Writing SIRIFC interface file CPU and wall time for SCF : 0.030 0.008 .-----------------------------------. | --- Final results from SIRIUS --- | `-----------------------------------' @ Spin multiplicity: 1 @ Spatial symmetry: 1 ( irrep A1 in C2v ) @ Total charge of molecule: 0 @ Final HF energy: -106.941495553337 @ Nuclear repulsion: 9.642857142857 @ Electronic energy: -116.584352696194 @ Final gradient norm: 0.000000363397 Date and time (Linux) : Wed Oct 9 16:46:12 2019 Host name : nazare065.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 Li :s 0.0005 1.0008 -0.0860 -0.1157 -0.1520 -0.1220 -0.4256 2 Li :s 0.0012 0.0137 0.0258 0.0664 -0.0804 -0.1002 -1.3025 3 Li :s -0.0002 -0.0034 0.0009 -0.0566 0.8900 0.4558 1.5683 4 Li :pz 0.0008 -0.0062 0.0399 0.0641 -0.1815 -0.4500 0.6740 5 Li :pz -0.0002 0.0028 -0.0052 -0.0558 -0.4265 1.0843 -0.3006 6 Li :dxx -0.0002 -0.0030 -0.0021 0.0117 -0.0032 0.0730 -0.0445 7 Li :dyy -0.0002 -0.0030 -0.0021 0.0117 -0.0032 0.0730 -0.0445 8 Li :dzz 0.0001 -0.0038 0.0070 -0.0144 0.0250 -0.0564 -0.1758 9 F :s 1.0006 -0.0008 -0.0102 -0.0070 0.0014 -0.0109 0.0018 10 F :s 0.0036 0.0309 0.9410 -0.0914 -0.0231 -0.1161 -0.0312 11 F :s -0.0022 -0.0020 0.0340 0.0281 -0.0249 0.0838 -0.0095 12 F :pz -0.0005 -0.0198 -0.0400 -0.9228 0.0222 -0.0253 -0.0394 13 F :pz 0.0006 0.0063 -0.0133 -0.0790 0.0114 -0.0850 0.0289 Orbital 8 9 10 11 12 13 14 1 Li :s 0.2838 0.0000 -0.3379 -1.1392 0.4700 0.6137 -0.1317 2 Li :s 0.7765 0.0000 -0.8315 -4.4672 0.9442 1.5126 -0.3927 3 Li :s -0.7723 0.0000 0.4544 -0.2144 -0.1969 -0.2481 -0.0341 4 Li :pz 0.7799 0.0000 -1.3473 -0.3346 0.0999 1.1003 -0.0491 5 Li :pz -0.4806 0.0000 0.4135 0.1661 -0.1492 -0.2936 0.0318 6 Li :dxx 0.2649 -0.4999 0.2519 1.1848 -0.1171 -0.3098 0.1040 7 Li :dyy 0.2649 0.4999 0.2519 1.1848 -0.1171 -0.3098 0.1040 8 Li :dzz -0.2836 0.0000 -0.7489 1.1097 -0.2914 0.1803 0.1142 9 F :s -0.0028 0.0000 -0.0737 -0.0140 -0.0215 0.7537 -0.0169 10 F :s -0.1326 0.0000 0.1273 0.0527 -0.1019 3.0539 -0.0804 11 F :s -0.0272 -0.0000 1.3536 0.2627 0.1512 -4.8518 0.0920 12 F :pz 0.1959 -0.0000 0.0287 -0.0872 -1.3887 -0.1133 0.0460 13 F :pz 0.1124 0.0000 -0.1878 -0.3697 1.8434 0.3842 -0.0934 14 F :dxx 0.0019 -0.0034 -0.0287 -0.0039 -0.0101 0.1511 -0.2868 15 F :dyy 0.0019 0.0034 -0.0287 -0.0039 -0.0101 0.1511 -0.2868 16 F :dzz -0.0023 -0.0000 -0.0226 -0.0056 -0.0001 0.1549 0.5826 Molecular orbitals for symmetry species 2 (B1 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 1 Li :px -0.1388 0.0439 -1.2339 0.4987 -0.3879 0.0853 2 Li :px 0.0137 -1.0208 0.7692 -0.1589 0.0892 -0.0397 3 Li :dxz -0.0644 0.1011 0.2817 1.1008 -0.4213 0.0684 4 F :px -0.9047 0.1019 0.1534 -0.2898 -1.3956 0.0553 5 F :px -0.0449 0.0028 0.0251 -0.3311 1.9622 -0.1036 6 F :dxz 0.0091 -0.0002 0.0042 -0.0028 0.0187 1.0017 Molecular orbitals for symmetry species 3 (B2 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 1 Li :py -0.1388 0.0439 -1.2339 0.4987 -0.3879 0.0853 2 Li :py 0.0137 -1.0208 0.7692 -0.1589 0.0892 -0.0397 3 Li :dyz -0.0644 0.1011 0.2817 1.1008 -0.4213 0.0684 4 F :py -0.9047 0.1019 0.1534 -0.2898 -1.3956 0.0553 5 F :py -0.0449 0.0028 0.0251 -0.3311 1.9622 -0.1036 6 F :dyz 0.0091 -0.0002 0.0042 -0.0028 0.0187 1.0017 Molecular orbitals for symmetry species 4 (A2 ) ------------------------------------------------ Orbital 1 2 1 Li :dxy -0.9997 -0.0456 2 F :dxy -0.0069 1.0007 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 16:46:12 2019 Host name : nazare065.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 -26.1193 Freezing HF-orbital 2 of symmetry 1 and with orbital energy -2.4367 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 : 34 Number of t2 amplitudes : 1300 Total number of amplitudes in ccsd : 1334 Iter. 1: Coupled cluster MP2 energy : -107.1502797687240189 Iter. 1: Coupled cluster CC2 energy : -107.1500401793895918 Iter. 2: Coupled cluster CC2 energy : -107.1530865781242312 Iter. 3: Coupled cluster CC2 energy : -107.1543142895022953 Iter. 4: Coupled cluster CC2 energy : -107.1543719062931217 Iter. 5: Coupled cluster CC2 energy : -107.1543643593493300 Iter. 6: Coupled cluster CC2 energy : -107.1543760099472422 Iter. 7: Coupled cluster CC2 energy : -107.1543802416090330 Iter. 8: Coupled cluster CC2 energy : -107.1543788630121554 Iter. 9: Coupled cluster CC2 energy : -107.1543786743894913 Iter. 10: Coupled cluster CC2 energy : -107.1543786885555818 Iter. 11: Coupled cluster CC2 energy : -107.1543785464017020 Iter. 12: Coupled cluster CC2 energy : -107.1543784960741448 Iter. 13: Coupled cluster CC2 energy : -107.1543785213945341 Iter. 14: Coupled cluster CC2 energy : -107.1543785238730635 CC2 energy converged to within 0.10D-07 is -107.154378523873 Final 2-norm of the CC vector function: 4.28825557D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -106.9414955533 Total MP2 energy: -107.1502797687 Total CC2 energy: -107.1543785239 +--------------------------------------------+ ! 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: 1334 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 13 Start vector guessed from diagonal ... selected element no. 30 Start vector guessed from diagonal ... selected element no. 25 SYMMETRY CLASS NR. 1 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2050001757 5.5783385444 2 0.2692753956 7.3273562484 3 0.2767711124 7.5313250785 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -106.949378348159598 @@ 1 2 -106.885103128255267 @@ 1 3 -106.877607411443961 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.5783 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.1089 % Double Excitation Contribution : 7.8911 % ||T1||/||T2|| : 3.4165 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 13 | | 0.893396 | | 1 1 | 2 2 | 14 | | 0.291522 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 4 1 2 2 | 16 13 | 133 | -0.092479 | | 1 1 1 1 | 8 1 2 2 | 20 13 | 203 | 0.076260 | | 2 1 2 1 | 1 1 1 2 | 25 13 | 313 | -0.070901 | | 2 1 2 1 | 2 1 1 2 | 26 13 | 338 | -0.080110 | | 2 1 2 1 | 3 1 1 2 | 27 13 | 364 | 0.092593 | | 2 1 2 1 | 4 1 1 2 | 28 13 | 391 | 0.059105 | | 3 1 3 1 | 1 1 1 2 | 30 13 | 448 | -0.070901 | | 3 1 3 1 | 2 1 1 2 | 31 13 | 478 | -0.080110 | | 3 1 3 1 | 3 1 1 2 | 32 13 | 509 | 0.092593 | | 3 1 3 1 | 4 1 1 2 | 33 13 | 541 | 0.059105 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9719 Printed all single excitations greater than 0.191947 Printed all double excitations greater than 0.056182 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.3274 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.0352 % Double Excitation Contribution : 6.9648 % ||T1||/||T2|| : 3.6549 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 | 25 | | 0.644460 | | 2 2 | 2 1 | 26 | | 0.211787 | | 3 3 | 1 1 | 30 | | -0.644460 | | 3 3 | 2 1 | 31 | | -0.211787 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 1 1 1 1 | 25 25 | 325 | -0.057770 | | 2 2 2 2 | 2 1 1 1 | 26 25 | 350 | -0.075864 | | 2 2 2 2 | 3 1 1 1 | 27 25 | 376 | 0.073908 | | 3 2 3 2 | 3 1 1 1 | 32 25 | 521 | 0.062569 | | 3 2 3 2 | 1 3 1 1 | 30 27 | 462 | -0.062569 | | 3 3 3 3 | 1 1 1 1 | 30 30 | 465 | 0.057770 | | 3 3 3 3 | 2 1 1 1 | 31 30 | 495 | 0.075864 | | 3 3 3 3 | 3 1 1 1 | 32 30 | 526 | -0.073908 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9784 Printed all single excitations greater than 0.192910 Printed all double excitations greater than 0.052782 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.5313 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.5717 % Double Excitation Contribution : 8.4283 % ||T1||/||T2|| : 3.2962 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 | 25 | | 0.658571 | | 3 3 | 1 1 | 30 | | 0.658571 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 1 1 1 1 | 25 25 | 325 | -0.060092 | | 2 2 2 2 | 2 1 1 1 | 26 25 | 350 | -0.073916 | | 2 2 2 2 | 3 1 1 1 | 27 25 | 376 | 0.074215 | | 3 2 3 2 | 1 1 1 1 | 30 25 | 460 | -0.102876 | | 3 2 3 2 | 2 1 1 1 | 31 25 | 490 | -0.062845 | | 3 2 3 2 | 3 1 1 1 | 32 25 | 521 | 0.063473 | | 3 2 3 2 | 1 2 1 1 | 30 26 | 461 | -0.062845 | | 3 2 3 2 | 1 3 1 1 | 30 27 | 462 | 0.063473 | | 3 3 3 3 | 1 1 1 1 | 30 30 | 465 | -0.060092 | | 3 3 3 3 | 2 1 1 1 | 31 30 | 495 | -0.073916 | | 3 3 3 3 | 3 1 1 1 | 32 30 | 526 | 0.074215 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9608 Printed all single excitations greater than 0.191386 Printed all double excitations greater than 0.058063 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 2634 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 13 Start vector guessed from diagonal ... selected element no. 30 Start vector guessed from diagonal ... selected element no. 25 SYMMETRY CLASS NR. 1 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2039696725 5.5502971260 2 0.2632185924 7.1625422499 3 0.2676380993 7.2828031499 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -106.950408851356201 @@ 1 2 -106.891159931441038 @@ 1 3 -106.886740424550297 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.5503 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8003 % Double Excitation Contribution (+/-): 1.1968 % / 2.0028 % ||T1||/||T2|| : 5.5003 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 13 | | 0.910418 | | 1 1 | 2 2 | 14 | | 0.306311 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 4 1 2 2 | 16 13 | (-) 133 | -0.044461 | | 1 1 1 1 | 8 1 2 2 | 20 13 | (-) 203 | 0.039053 | | 2 1 2 1 | 1 1 1 2 | 25 13 | (-) 313 | -0.035874 | | 2 1 2 1 | 2 1 1 2 | 26 13 | (+) 338 | -0.036137 | | 2 1 2 1 | 2 1 1 2 | 26 13 | (-) 338 | -0.040561 | | 2 1 2 1 | 3 1 1 2 | 27 13 | (+) 364 | 0.043300 | | 2 1 2 1 | 3 1 1 2 | 27 13 | (-) 364 | 0.047101 | | 3 1 3 1 | 1 1 1 2 | 30 13 | (-) 448 | -0.035874 | | 3 1 3 1 | 2 1 1 2 | 31 13 | (+) 478 | -0.036137 | | 3 1 3 1 | 2 1 1 2 | 31 13 | (-) 478 | -0.040561 | | 3 1 3 1 | 3 1 1 2 | 32 13 | (+) 509 | 0.043300 | | 3 1 3 1 | 3 1 1 2 | 32 13 | (-) 509 | 0.047101 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9710 Printed all single excitations greater than 0.196774 Printed all double excitations greater than 0.035775 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.1625 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.6455 % Double Excitation Contribution (+/-): 1.0289 % / 1.3256 % ||T1||/||T2|| : 6.4399 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 | 25 | | 0.644037 | | 2 2 | 2 1 | 26 | | 0.245439 | | 3 3 | 1 1 | 30 | | 0.644037 | | 3 3 | 2 1 | 31 | | 0.245439 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 3 1 1 1 | 27 25 | (-) 376 | 0.035055 | | 3 2 3 2 | 1 1 1 1 | 30 25 | (+) 460 | -0.044536 | | 3 3 3 3 | 3 1 1 1 | 32 30 | (-) 526 | 0.035055 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9770 Printed all single excitations greater than 0.197631 Printed all double excitations greater than 0.030689 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.2828 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4805 % Double Excitation Contribution (+/-): 0.7083 % / 1.8112 % ||T1||/||T2|| : 6.2202 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 | 25 | | -0.653970 | | 2 2 | 2 1 | 26 | | -0.227968 | | 3 3 | 1 1 | 30 | | 0.653970 | | 3 3 | 2 1 | 31 | | 0.227968 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 3 1 1 1 | 27 25 | (-) 376 | -0.036272 | | 3 2 3 2 | 1 1 1 1 | 30 25 | (-) 460 | 0.049887 | | 3 2 3 2 | 2 1 1 1 | 31 25 | (-) 490 | 0.032908 | | 3 2 3 2 | 3 1 1 1 | 32 25 | (-) 521 | -0.032139 | | 3 2 3 2 | 1 2 1 1 | 30 26 | (-) 461 | 0.032908 | | 3 2 3 2 | 1 3 1 1 | 30 27 | (-) 462 | -0.032139 | | 3 3 3 3 | 3 1 1 1 | 32 30 | (-) 526 | 0.036272 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9842 Printed all single excitations greater than 0.197464 Printed all double excitations greater than 0.031746 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1176 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. 12 SYMMETRY CLASS NR. 2 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2008991298 5.4667434082 2 0.2746622433 7.4739398316 3 0.2917652625 7.9393366579 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -106.953479394082564 @@ 2 2 -106.879716280529479 @@ 2 3 -106.862613261338822 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.4667 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.0517 % Double Excitation Contribution : 7.9483 % ||T1||/||T2|| : 3.4031 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 | 11 | | 0.892124 | | 1 2 | 2 1 | 12 | | 0.294790 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 4 1 2 | 5 16 | 365 | -0.083392 | | 2 1 1 1 | 1 4 2 2 | 6 16 | 366 | -0.094358 | | 2 1 1 1 | 2 4 2 2 | 7 16 | 367 | 0.101831 | | 2 1 1 1 | 3 4 2 2 | 8 16 | 368 | 0.062569 | | 2 1 1 1 | 5 4 2 2 | 10 16 | 370 | -0.069690 | | 1 1 2 1 | 10 3 1 2 | 20 15 | 356 | -0.076034 | | 1 1 2 1 | 1 4 1 2 | 11 16 | 371 | -0.079086 | | 1 1 2 1 | 2 4 1 2 | 12 16 | 372 | 0.088849 | | 1 1 2 1 | 3 4 1 2 | 13 16 | 373 | 0.056480 | | 4 1 3 1 | 2 3 1 2 | 24 15 | 360 | 0.065114 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9722 Printed all single excitations greater than 0.191887 Printed all double excitations greater than 0.056385 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.4739 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.3584 % Double Excitation Contribution : 7.6416 % ||T1||/||T2|| : 3.4765 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 | | 0.907954 | | 2 1 | 2 2 | 7 | | 0.299780 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 9 1 1 | 3 9 | 195 | -0.078013 | | 2 1 1 1 | 4 9 1 1 | 4 9 | 196 | -0.077822 | | 2 1 1 1 | 5 9 1 1 | 5 9 | 197 | 0.094247 | | 2 1 1 1 | 1 9 2 1 | 6 9 | 198 | 0.059666 | | 2 1 1 1 | 3 9 2 1 | 8 9 | 200 | -0.070901 | | 2 1 1 1 | 4 9 2 1 | 9 9 | 201 | -0.074959 | | 2 1 1 1 | 5 9 2 1 | 10 9 | 202 | 0.092496 | | 1 1 2 1 | 8 8 1 1 | 18 8 | 186 | -0.088932 | | 1 1 2 1 | 12 8 1 1 | 22 8 | 190 | 0.076614 | | 1 1 2 1 | 1 9 1 1 | 11 9 | 203 | 0.059653 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9876 Printed all single excitations greater than 0.192207 Printed all double excitations greater than 0.055287 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.9393 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.7854 % Double Excitation Contribution : 7.2146 % ||T1||/||T2|| : 3.5862 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 | 11 | | -0.258969 | | 1 2 | 2 1 | 12 | | 0.882067 | | 1 2 | 3 1 | 13 | | 0.241978 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 5 2 2 | 6 17 | 390 | -0.067444 | | 2 1 1 1 | 5 5 2 2 | 10 17 | 394 | 0.064582 | | 1 1 2 1 | 5 5 1 2 | 15 17 | 399 | -0.076695 | | 1 1 2 1 | 6 5 1 2 | 16 17 | 400 | -0.076366 | | 1 1 2 1 | 7 5 1 2 | 17 17 | 401 | 0.099695 | | 1 1 2 1 | 8 5 1 2 | 18 17 | 402 | 0.062781 | | 1 1 2 1 | 10 5 1 2 | 20 17 | 404 | -0.064317 | | 1 1 2 1 | 11 5 1 2 | 21 17 | 405 | -0.065321 | | 1 1 2 1 | 12 5 1 2 | 22 17 | 406 | 0.083782 | | 4 1 3 1 | 1 5 1 2 | 23 17 | 407 | 0.056791 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9781 Printed all single excitations greater than 0.192650 Printed all double excitations greater than 0.053720 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 2328 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. 12 SYMMETRY CLASS NR. 2 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2004398245 5.4542450753 2 0.2734826174 7.4418405772 3 0.2881985962 7.8422827306 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -106.953938699378639 @@ 2 2 -106.880895906460125 @@ 2 3 -106.866179927648474 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.4542 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.1572 % Double Excitation Contribution (+/-): 0.8926 % / 1.9502 % ||T1||/||T2|| : 5.8461 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 | 11 | | 0.910032 | | 1 2 | 2 1 | 12 | | 0.318078 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 4 1 2 | 5 16 | (-) 365 | 0.038265 | | 2 1 1 1 | 1 4 2 2 | 6 16 | (-) 366 | 0.043534 | | 2 1 1 1 | 2 4 2 2 | 7 16 | (-) 367 | -0.051578 | | 2 1 1 1 | 5 4 2 2 | 10 16 | (-) 370 | 0.035467 | | 1 1 2 1 | 10 3 1 2 | 20 15 | (-) 356 | 0.038590 | | 1 1 2 1 | 1 4 1 2 | 11 16 | (+) 371 | -0.035264 | | 1 1 2 1 | 1 4 1 2 | 11 16 | (-) 371 | 0.040263 | | 1 1 2 1 | 2 4 1 2 | 12 16 | (+) 372 | 0.041863 | | 1 1 2 1 | 2 4 1 2 | 12 16 | (-) 372 | -0.045280 | | 4 1 3 1 | 1 7 1 2 | 23 19 | (+) 455 | 0.035426 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9726 Printed all single excitations greater than 0.197137 Printed all double excitations greater than 0.033721 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.4418 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.0827 % Double Excitation Contribution (+/-): 1.0123 % / 1.9050 % ||T1||/||T2|| : 5.7688 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 | | 0.924506 | | 2 1 | 2 2 | 7 | | 0.321130 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 9 1 1 | 3 9 | (-) 195 | 0.034173 | | 2 1 1 1 | 4 9 1 1 | 4 9 | (-) 196 | 0.037994 | | 2 1 1 1 | 5 9 1 1 | 5 9 | (+) 197 | 0.043668 | | 2 1 1 1 | 5 9 1 1 | 5 9 | (-) 197 | -0.047477 | | 2 1 1 1 | 3 9 2 1 | 8 9 | (-) 200 | 0.035987 | | 2 1 1 1 | 4 9 2 1 | 9 9 | (+) 201 | -0.035296 | | 2 1 1 1 | 4 9 2 1 | 9 9 | (-) 201 | 0.038074 | | 2 1 1 1 | 5 9 2 1 | 10 9 | (+) 202 | 0.043132 | | 2 1 1 1 | 5 9 2 1 | 10 9 | (-) 202 | -0.046985 | | 1 1 2 1 | 8 8 1 1 | 18 8 | (-) 186 | 0.044726 | | 1 1 2 1 | 12 8 1 1 | 22 8 | (-) 190 | -0.039170 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9880 Printed all single excitations greater than 0.197061 Printed all double excitations greater than 0.034160 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.8423 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.3966 % Double Excitation Contribution (+/-): 0.8117 % / 1.7917 % ||T1||/||T2|| : 6.1164 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 | 11 | | -0.281888 | | 1 2 | 2 1 | 12 | | 0.888672 | | 1 2 | 3 1 | 13 | | 0.258749 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 5 2 2 | 6 17 | (-) 390 | 0.033959 | | 2 1 1 1 | 5 5 2 2 | 10 17 | (-) 394 | -0.032417 | | 1 1 2 1 | 5 5 1 2 | 15 17 | (-) 399 | 0.035510 | | 1 1 2 1 | 6 5 1 2 | 16 17 | (-) 400 | 0.037927 | | 1 1 2 1 | 7 5 1 2 | 17 17 | (-) 401 | -0.046556 | | 1 1 2 1 | 11 5 1 2 | 21 17 | (-) 405 | 0.032613 | | 1 1 2 1 | 12 5 1 2 | 22 17 | (+) 406 | 0.037085 | | 1 1 2 1 | 12 5 1 2 | 22 17 | (-) 406 | -0.041964 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9734 Printed all single excitations greater than 0.197379 Printed all double excitations greater than 0.032270 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1176 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 13 Start vector guessed from diagonal ... selected element no. 6 Start vector guessed from diagonal ... selected element no. 14 SYMMETRY CLASS NR. 3 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2008991298 5.4667434082 2 0.2746622433 7.4739398316 3 0.2917652625 7.9393366579 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -106.953479394082564 @@ 3 2 -106.879716280529479 @@ 3 3 -106.862613261338822 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.4667 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.0517 % Double Excitation Contribution : 7.9483 % ||T1||/||T2|| : 3.4031 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 | 13 | | 0.892124 | | 1 3 | 2 1 | 14 | | 0.294790 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 7 1 2 | 1 19 | 433 | -0.069690 | | 3 1 1 1 | 2 7 1 2 | 2 19 | 434 | -0.079086 | | 3 1 1 1 | 3 7 1 2 | 3 19 | 435 | 0.088849 | | 3 1 1 1 | 4 7 1 2 | 4 19 | 436 | 0.056480 | | 3 1 1 1 | 1 7 2 2 | 6 19 | 438 | -0.083392 | | 3 1 1 1 | 2 7 2 2 | 7 19 | 439 | -0.094358 | | 3 1 1 1 | 3 7 2 2 | 8 19 | 440 | 0.101831 | | 3 1 1 1 | 4 7 2 2 | 9 19 | 441 | 0.062569 | | 1 1 3 1 | 4 6 1 2 | 16 18 | 424 | -0.076034 | | 1 1 3 1 | 8 6 1 2 | 20 18 | 428 | 0.065114 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9722 Printed all single excitations greater than 0.191887 Printed all double excitations greater than 0.056385 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.4739 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.3584 % Double Excitation Contribution : 7.6416 % ||T1||/||T2|| : 3.4765 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 | | 0.907954 | | 3 1 | 2 2 | 7 | | 0.299780 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 3 9 1 1 | 3 9 | 195 | -0.070901 | | 3 1 1 1 | 4 9 1 1 | 4 9 | 196 | -0.074959 | | 3 1 1 1 | 5 9 1 1 | 5 9 | 197 | 0.092496 | | 3 1 1 1 | 1 9 2 1 | 6 9 | 198 | 0.059653 | | 3 1 1 1 | 3 9 2 1 | 8 9 | 200 | -0.078013 | | 3 1 1 1 | 4 9 2 1 | 9 9 | 201 | -0.077822 | | 3 1 1 1 | 5 9 2 1 | 10 9 | 202 | 0.094247 | | 4 1 2 1 | 1 9 1 1 | 11 9 | 203 | 0.059666 | | 1 1 3 1 | 6 8 1 1 | 18 8 | 186 | -0.088932 | | 1 1 3 1 | 10 8 1 1 | 22 8 | 190 | 0.076614 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9876 Printed all single excitations greater than 0.192207 Printed all double excitations greater than 0.055287 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.9393 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.7854 % Double Excitation Contribution : 7.2146 % ||T1||/||T2|| : 3.5862 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 | 13 | | -0.258969 | | 1 3 | 2 1 | 14 | | 0.882067 | | 1 3 | 3 1 | 15 | | 0.241978 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 8 1 2 | 2 20 | 458 | -0.067444 | | 3 1 1 1 | 1 8 2 2 | 6 20 | 462 | 0.064582 | | 4 1 2 1 | 1 8 1 2 | 11 20 | 467 | -0.064317 | | 4 1 2 1 | 2 8 1 2 | 12 20 | 468 | -0.065321 | | 1 1 3 1 | 1 8 1 2 | 13 20 | 469 | 0.083782 | | 1 1 3 1 | 2 8 1 2 | 14 20 | 470 | 0.056791 | | 1 1 3 1 | 4 8 1 2 | 16 20 | 472 | -0.076695 | | 1 1 3 1 | 5 8 1 2 | 17 20 | 473 | -0.076366 | | 1 1 3 1 | 6 8 1 2 | 18 20 | 474 | 0.099695 | | 1 1 3 1 | 7 8 1 2 | 19 20 | 475 | 0.062781 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9781 Printed all single excitations greater than 0.192650 Printed all double excitations greater than 0.053720 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 2328 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 13 Start vector guessed from diagonal ... selected element no. 6 Start vector guessed from diagonal ... selected element no. 14 SYMMETRY CLASS NR. 3 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2004398245 5.4542450753 2 0.2734826174 7.4418405772 3 0.2881985962 7.8422827306 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -106.953938699378639 @@ 3 2 -106.880895906460125 @@ 3 3 -106.866179927648474 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.4542 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.1572 % Double Excitation Contribution (+/-): 0.8926 % / 1.9502 % ||T1||/||T2|| : 5.8461 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 | 13 | | 0.910032 | | 1 3 | 2 1 | 14 | | 0.318078 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 7 1 2 | 1 19 | (-) 433 | 0.035467 | | 3 1 1 1 | 2 7 1 2 | 2 19 | (-) 434 | 0.040263 | | 3 1 1 1 | 3 7 1 2 | 3 19 | (-) 435 | -0.045280 | | 3 1 1 1 | 1 7 2 2 | 6 19 | (-) 438 | 0.038265 | | 3 1 1 1 | 2 7 2 2 | 7 19 | (-) 439 | 0.043534 | | 3 1 1 1 | 3 7 2 2 | 8 19 | (-) 440 | -0.051578 | | 1 1 3 1 | 4 6 1 2 | 16 18 | (-) 424 | 0.038590 | | 1 1 3 1 | 7 10 1 2 | 19 22 | (+) 523 | 0.035426 | | 3 1 2 2 | 5 10 1 1 | 9 20 | (+) 1091 | -0.041863 | | 2 1 3 2 | 4 8 1 1 | 13 18 | (+) 1067 | 0.035264 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9726 Printed all single excitations greater than 0.197137 Printed all double excitations greater than 0.033721 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.4418 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.0827 % Double Excitation Contribution (+/-): 1.0123 % / 1.9050 % ||T1||/||T2|| : 5.7688 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 | | 0.924506 | | 3 1 | 2 2 | 7 | | 0.321130 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 3 9 1 1 | 3 9 | (-) 195 | 0.035987 | | 3 1 1 1 | 4 9 1 1 | 4 9 | (-) 196 | 0.038074 | | 3 1 1 1 | 5 9 1 1 | 5 9 | (-) 197 | -0.046985 | | 3 1 1 1 | 3 9 2 1 | 8 9 | (-) 200 | 0.034173 | | 3 1 1 1 | 4 9 2 1 | 9 9 | (-) 201 | 0.037994 | | 3 1 1 1 | 5 9 2 1 | 10 9 | (+) 202 | 0.043668 | | 3 1 1 1 | 5 9 2 1 | 10 9 | (-) 202 | -0.047477 | | 1 1 3 1 | 6 8 1 1 | 18 8 | (-) 186 | 0.044726 | | 1 1 3 1 | 10 8 1 1 | 22 8 | (-) 190 | -0.039170 | | 3 2 2 1 | 1 3 1 2 | 5 8 | (+) 919 | 0.035296 | | 3 2 2 1 | 2 3 1 2 | 6 8 | (+) 920 | -0.043132 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9880 Printed all single excitations greater than 0.197061 Printed all double excitations greater than 0.034160 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.8423 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.3966 % Double Excitation Contribution (+/-): 0.8117 % / 1.7917 % ||T1||/||T2|| : 6.1164 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 | 13 | | -0.281888 | | 1 3 | 2 1 | 14 | | 0.888672 | | 1 3 | 3 1 | 15 | | 0.258749 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 8 1 2 | 2 20 | (-) 458 | 0.033959 | | 3 1 1 1 | 1 8 2 2 | 6 20 | (-) 462 | -0.032417 | | 4 1 2 1 | 2 8 1 2 | 12 20 | (-) 468 | 0.032613 | | 1 1 3 1 | 1 8 1 2 | 13 20 | (-) 469 | -0.041964 | | 1 1 3 1 | 4 8 1 2 | 16 20 | (-) 472 | 0.035510 | | 1 1 3 1 | 5 8 1 2 | 17 20 | (-) 473 | 0.037927 | | 1 1 3 1 | 6 8 1 2 | 18 20 | (-) 474 | -0.046556 | | 2 1 3 2 | 1 10 1 1 | 10 20 | (+) 1092 | -0.037085 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9734 Printed all single excitations greater than 0.197379 Printed all double excitations greater than 0.032270 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1066 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 10 Start vector guessed from diagonal ... selected element no. 5 Start vector guessed from diagonal ... selected element no. 6 SYMMETRY CLASS NR. 4 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2692762813 7.3273803495 2 0.2708107126 7.3691343481 3 0.3696871836 10.0596999916 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -106.885102242556655 @@ 4 2 -106.883567811294654 @@ 4 3 -106.784691340231220 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.3274 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.3126 % Double Excitation Contribution : 7.6874 % ||T1||/||T2|| : 3.4653 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 | 10 | | 0.641962 | | 2 3 | 2 1 | 11 | | 0.210967 | | 3 2 | 1 1 | 5 | | 0.641944 | | 3 2 | 2 1 | 6 | | 0.210960 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 3 12 1 1 | 7 12 | 737 | -0.060424 | | 3 1 2 1 | 4 12 1 1 | 8 12 | 738 | -0.061332 | | 3 1 2 1 | 5 12 1 1 | 9 12 | 739 | 0.072117 | | 2 1 3 1 | 5 12 1 1 | 14 12 | 744 | 0.063838 | | 2 1 3 1 | 2 12 1 2 | 11 24 | 909 | 0.063840 | | 2 1 3 1 | 5 12 1 2 | 14 24 | 912 | -0.060426 | | 4 2 1 2 | 1 1 1 1 | 1 25 | 913 | -0.061334 | | 4 2 1 2 | 2 1 1 1 | 2 25 | 914 | 0.072119 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9729 Printed all single excitations greater than 0.192159 Printed all double excitations greater than 0.055452 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.3691 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.6672 % Double Excitation Contribution : 7.3328 % ||T1||/||T2|| : 3.5549 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 | 10 | | -0.643768 | | 2 3 | 2 1 | 11 | | -0.209456 | | 3 2 | 1 1 | 5 | | 0.643824 | | 3 2 | 2 1 | 6 | | 0.209475 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 4 12 1 1 | 8 12 | 738 | -0.059637 | | 3 1 2 1 | 5 12 1 1 | 9 12 | 739 | 0.071889 | | 2 1 3 1 | 5 12 1 1 | 14 12 | 744 | 0.064057 | | 2 1 3 1 | 2 12 1 2 | 11 24 | 909 | -0.064052 | | 4 2 1 2 | 1 1 1 1 | 1 25 | 913 | 0.059631 | | 4 2 1 2 | 2 1 1 1 | 2 25 | 914 | -0.071883 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9707 Printed all single excitations greater than 0.192528 Printed all double excitations greater than 0.054158 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.0597 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.4556 % Double Excitation Contribution : 7.5444 % ||T1||/||T2|| : 3.5007 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 | 10 | | -0.209063 | | 2 3 | 2 1 | 11 | | 0.642741 | | 3 2 | 1 1 | 5 | | -0.209046 | | 3 2 | 2 1 | 6 | | 0.642690 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 3 1 2 | 1 15 | 773 | 0.069648 | | 3 1 2 1 | 1 3 1 2 | 5 15 | 777 | -0.060410 | | 3 1 2 1 | 2 3 1 2 | 6 15 | 778 | 0.062089 | | 2 1 3 1 | 5 2 1 2 | 14 14 | 772 | -0.065600 | | 4 2 1 2 | 2 3 1 1 | 2 27 | 942 | -0.060414 | | 4 2 1 2 | 1 3 2 1 | 3 27 | 943 | 0.062094 | | 3 2 2 2 | 3 3 1 1 | 7 27 | 947 | -0.065604 | | 3 2 2 2 | 4 3 1 1 | 8 27 | 948 | 0.069653 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9731 Printed all single excitations greater than 0.192308 Printed all double excitations greater than 0.054934 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 2118 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 10 Start vector guessed from diagonal ... selected element no. 5 Start vector guessed from diagonal ... selected element no. 6 SYMMETRY CLASS NR. 4 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2676383288 7.2828093935 2 0.2702614911 7.3541892711 3 0.3681371075 10.0175202750 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -106.886740195102561 @@ 4 2 -106.884117032786747 @@ 4 3 -106.786241416341923 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.2828 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4805 % Double Excitation Contribution (+/-): 0.7083 % / 1.8112 % ||T1||/||T2|| : 6.2202 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 | 10 | | 0.653967 | | 2 3 | 2 1 | 11 | | 0.227961 | | 3 2 | 1 1 | 5 | | 0.653977 | | 3 2 | 2 1 | 6 | | 0.227965 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 5 12 1 1 | 9 12 | (-) 739 | -0.036314 | | 2 1 3 1 | 5 12 1 1 | 14 12 | (-) 744 | -0.032104 | | 2 1 3 1 | 2 12 1 2 | 11 24 | (-) 909 | -0.032103 | | 4 2 1 2 | 2 1 1 1 | 2 25 | (-) 914 | -0.036313 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9818 Printed all single excitations greater than 0.197464 Printed all double excitations greater than 0.031746 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.3542 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.3258 % Double Excitation Contribution (+/-): 0.7371 % / 1.9372 % ||T1||/||T2|| : 6.0327 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 | 10 | | 0.659054 | | 2 3 | 2 1 | 11 | | 0.216541 | | 3 2 | 1 1 | 5 | | -0.658992 | | 3 2 | 2 1 | 6 | | -0.216521 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 5 12 1 1 | 9 12 | (-) 739 | 0.037021 | | 4 2 1 2 | 2 1 1 1 | 2 25 | (-) 914 | -0.037024 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9824 Printed all single excitations greater than 0.197308 Printed all double excitations greater than 0.032706 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.0175 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.3291 % Double Excitation Contribution (+/-): 0.8039 % / 1.8670 % ||T1||/||T2|| : 6.0366 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 | 10 | | -0.226886 | | 2 3 | 2 1 | 11 | | 0.652992 | | 3 2 | 1 1 | 5 | | -0.226913 | | 3 2 | 2 1 | 6 | | 0.653083 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 3 1 2 | 1 15 | (-) 773 | -0.034746 | | 3 2 2 2 | 4 3 1 1 | 8 27 | (-) 948 | -0.034739 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9789 Printed all single excitations greater than 0.197311 Printed all double excitations greater than 0.032686 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 34 Number of t2 amplitudes : 1300 Total number of amplitudes in ccsd : 1334 Iter. 1: Coupled cluster RSTAR energy : -107.1543785238730635 Iter. 1: Coupled cluster CCSD energy : -107.1468674687124718 Iter. 2: Coupled cluster CCSD energy : -107.1490674609054565 Iter. 3: Coupled cluster CCSD energy : -107.1504010836118113 Iter. 4: Coupled cluster CCSD energy : -107.1502981143394635 Iter. 5: Coupled cluster CCSD energy : -107.1502548764553922 Iter. 6: Coupled cluster CCSD energy : -107.1502291155056383 Iter. 7: Coupled cluster CCSD energy : -107.1502178963806244 Iter. 8: Coupled cluster CCSD energy : -107.1502149420611119 Iter. 9: Coupled cluster CCSD energy : -107.1502155309236457 Iter. 10: Coupled cluster CCSD energy : -107.1502156612739896 Iter. 11: Coupled cluster CCSD energy : -107.1502157683685681 Iter. 12: Coupled cluster CCSD energy : -107.1502157666639903 CCSD energy converged to within 0.10D-07 is -107.150215766664 Final 2-norm of the CC vector function: 1.66046647D-06 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -106.9414955533 Total RSTAR energy: -107.1543785239 Total CCSD energy: -107.1502157667 +--------------------------------------------+ ! 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: 1334 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 0.2453613009 6.6766206288 2 0.2967855106 8.0759445556 3 0.3160066622 8.5989786994 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -106.904854465772573 @@ 1 2 -106.853430256110826 @@ 1 3 -106.834209104415137 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.6766 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.4812 % Double Excitation Contribution : 4.5188 % ||T1||/||T2|| : 4.5967 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 13 | | 0.889450 | | 1 1 | 2 2 | 14 | | 0.343802 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 4 1 2 2 | 16 13 | 133 | -0.061106 | | 1 1 1 1 | 8 1 2 2 | 20 13 | 203 | 0.070285 | | 2 1 2 1 | 2 1 1 2 | 26 13 | 338 | -0.049168 | | 2 1 2 1 | 3 1 1 2 | 27 13 | 364 | 0.066667 | | 2 1 2 1 | 4 1 1 2 | 28 13 | 391 | 0.050348 | | 3 1 3 1 | 2 1 1 2 | 31 13 | 478 | -0.049168 | | 3 1 3 1 | 3 1 1 2 | 32 13 | 509 | 0.066667 | | 3 1 3 1 | 4 1 1 2 | 33 13 | 541 | 0.050348 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9679 Printed all single excitations greater than 0.195429 Printed all double excitations greater than 0.042515 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.0759 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.4253 % Double Excitation Contribution : 4.5747 % ||T1||/||T2|| : 4.5672 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 | 25 | | 0.633602 | | 2 2 | 2 1 | 26 | | 0.257232 | | 3 3 | 1 1 | 30 | | -0.633602 | | 3 3 | 2 1 | 31 | | -0.257232 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 2 1 1 1 | 26 25 | 350 | -0.056727 | | 2 2 2 2 | 3 1 1 1 | 27 25 | 376 | 0.064852 | | 2 2 2 2 | 4 1 1 1 | 28 25 | 403 | 0.044627 | | 3 2 3 2 | 3 1 1 1 | 32 25 | 521 | 0.042991 | | 3 2 3 2 | 1 3 1 1 | 30 27 | 462 | -0.042991 | | 3 3 3 3 | 2 1 1 1 | 31 30 | 495 | 0.056727 | | 3 3 3 3 | 3 1 1 1 | 32 30 | 526 | -0.064852 | | 3 3 3 3 | 4 1 1 1 | 33 30 | 558 | -0.044627 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9787 Printed all single excitations greater than 0.195372 Printed all double excitations greater than 0.042777 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.5990 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.2094 % Double Excitation Contribution : 4.7906 % ||T1||/||T2|| : 4.4581 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 | 25 | | 0.662848 | | 3 3 | 1 1 | 30 | | 0.662848 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 2 1 1 1 | 26 25 | 350 | -0.051689 | | 2 2 2 2 | 3 1 1 1 | 27 25 | 376 | 0.062446 | | 2 2 2 2 | 4 1 1 1 | 28 25 | 403 | 0.046276 | | 3 2 3 2 | 1 1 1 1 | 30 25 | 460 | -0.056770 | | 3 2 3 2 | 3 1 1 1 | 32 25 | 521 | 0.047647 | | 3 2 3 2 | 1 3 1 1 | 30 27 | 462 | 0.047647 | | 3 3 3 3 | 2 1 1 1 | 31 30 | 495 | -0.051689 | | 3 3 3 3 | 3 1 1 1 | 32 30 | 526 | 0.062446 | | 3 3 3 3 | 4 1 1 1 | 33 30 | 558 | 0.046276 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9507 Printed all single excitations greater than 0.195151 Printed all double excitations greater than 0.043775 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 2634 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 0.2429088805 6.6098868749 2 0.2867640879 7.8032477735 3 0.2931764895 7.9777380959 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -106.907306886178006 @@ 1 2 -106.863451678764079 @@ 1 3 -106.857039277210148 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.6099 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3809 % Double Excitation Contribution (+/-): 0.5000 % / 1.1191 % ||T1||/||T2|| : 7.7950 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 13 | | 0.891360 | | 1 1 | 2 2 | 14 | | 0.357279 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 4 1 2 2 | 16 13 | (-) 133 | -0.028268 | | 1 1 1 1 | 8 1 2 2 | 20 13 | (-) 203 | 0.035139 | | 2 1 2 1 | 3 1 1 2 | 27 13 | (+) 364 | 0.027801 | | 2 1 2 1 | 3 1 1 2 | 27 13 | (-) 364 | 0.033514 | | 3 1 3 1 | 3 1 1 2 | 32 13 | (+) 509 | 0.027801 | | 3 1 3 1 | 3 1 1 2 | 32 13 | (-) 509 | 0.033514 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9633 Printed all single excitations greater than 0.198374 Printed all double excitations greater than 0.025449 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.8032 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6825 % Double Excitation Contribution (+/-): 0.5105 % / 0.8070 % ||T1||/||T2|| : 8.6546 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 | 25 | | 0.618911 | | 2 2 | 2 1 | 26 | | 0.293059 | | 3 3 | 1 1 | 30 | | 0.618911 | | 3 3 | 2 1 | 31 | | 0.293059 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 3 1 1 1 | 27 25 | (-) 376 | 0.025782 | | 3 2 3 2 | 1 1 1 1 | 30 25 | (+) 460 | -0.023502 | | 3 3 3 3 | 3 1 1 1 | 32 30 | (-) 526 | 0.025782 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9694 Printed all single excitations greater than 0.198678 Printed all double excitations greater than 0.022956 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.9777 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5777 % Double Excitation Contribution (+/-): 0.3053 % / 1.1170 % ||T1||/||T2|| : 8.3250 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 | 25 | | -0.634572 | | 2 2 | 2 1 | 26 | | -0.276206 | | 3 3 | 1 1 | 30 | | 0.634572 | | 3 3 | 2 1 | 31 | | 0.276206 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 3 1 1 1 | 27 25 | (-) 376 | -0.027081 | | 3 2 3 2 | 1 1 1 1 | 30 25 | (-) 460 | 0.027835 | | 3 2 3 2 | 3 1 1 1 | 32 25 | (-) 521 | -0.025618 | | 3 2 3 2 | 1 3 1 1 | 30 27 | (-) 462 | -0.025618 | | 3 3 3 3 | 3 1 1 1 | 32 30 | (-) 526 | 0.027081 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9806 Printed all single excitations greater than 0.198573 Printed all double excitations greater than 0.023852 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1176 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 0.2334864422 6.3534892873 2 0.3098675802 8.4319257784 3 0.3205480636 8.7225565151 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -106.916729324433774 @@ 2 2 -106.840348186488839 @@ 2 3 -106.829667703110587 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.3535 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.1763 % Double Excitation Contribution : 4.8237 % ||T1||/||T2|| : 4.4420 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 | 11 | | 0.890961 | | 1 2 | 2 1 | 12 | | 0.336283 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 4 1 2 | 5 16 | 365 | -0.048918 | | 2 1 1 1 | 1 4 2 2 | 6 16 | 366 | -0.063436 | | 2 1 1 1 | 2 4 2 2 | 7 16 | 367 | 0.084685 | | 2 1 1 1 | 3 4 2 2 | 8 16 | 368 | 0.063238 | | 1 1 2 1 | 10 3 1 2 | 20 15 | 356 | -0.048506 | | 1 1 2 1 | 1 4 1 2 | 11 16 | 371 | -0.050090 | | 1 1 2 1 | 2 4 1 2 | 12 16 | 372 | 0.066262 | | 1 1 2 1 | 3 4 1 2 | 13 16 | 373 | 0.048560 | | 4 1 3 1 | 2 3 1 2 | 24 15 | 360 | 0.052595 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9689 Printed all single excitations greater than 0.195117 Printed all double excitations greater than 0.043926 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.4319 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.4864 % Double Excitation Contribution : 4.5136 % ||T1||/||T2|| : 4.5995 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 | | 0.891592 | | 2 1 | 2 2 | 7 | | 0.374835 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 9 1 1 | 3 9 | 195 | -0.043787 | | 2 1 1 1 | 4 9 1 1 | 4 9 | 196 | -0.050091 | | 2 1 1 1 | 5 9 1 1 | 5 9 | 197 | 0.068316 | | 2 1 1 1 | 1 9 2 1 | 6 9 | 198 | 0.050483 | | 2 1 1 1 | 4 9 2 1 | 9 9 | 201 | -0.046887 | | 2 1 1 1 | 5 9 2 1 | 10 9 | 202 | 0.065823 | | 1 1 2 1 | 8 8 1 1 | 18 8 | 186 | -0.057911 | | 1 1 2 1 | 12 8 1 1 | 22 8 | 190 | 0.069104 | | 1 1 2 1 | 1 9 1 1 | 11 9 | 203 | 0.049803 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9819 Printed all single excitations greater than 0.195434 Printed all double excitations greater than 0.042490 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.7226 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.4424 % Double Excitation Contribution : 4.5576 % ||T1||/||T2|| : 4.5762 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 | 11 | | -0.296071 | | 1 2 | 2 1 | 12 | | 0.866580 | | 1 2 | 3 1 | 13 | | 0.292348 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 5 2 2 | 10 17 | 394 | 0.051660 | | 1 1 2 1 | 5 5 1 2 | 15 17 | 399 | -0.046665 | | 1 1 2 1 | 6 5 1 2 | 16 17 | 400 | -0.055058 | | 1 1 2 1 | 7 5 1 2 | 17 17 | 401 | 0.081962 | | 1 1 2 1 | 8 5 1 2 | 18 17 | 402 | 0.062891 | | 1 1 2 1 | 11 5 1 2 | 21 17 | 405 | -0.042731 | | 1 1 2 1 | 12 5 1 2 | 22 17 | 406 | 0.061578 | | 4 1 3 1 | 1 5 1 2 | 23 17 | 407 | 0.048371 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9750 Printed all single excitations greater than 0.195389 Printed all double excitations greater than 0.042697 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 2328 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 0.2309310384 6.2839532108 2 0.3073158998 8.3624910243 3 0.3158880333 8.5957506409 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -106.919284728306394 @@ 2 2 -106.842899866825803 @@ 2 3 -106.834327733384839 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.2840 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4370 % Double Excitation Contribution (+/-): 0.3856 % / 1.1775 % ||T1||/||T2|| : 7.9359 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 | 11 | | 0.892688 | | 1 2 | 2 1 | 12 | | 0.367302 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 4 2 2 | 6 16 | (-) 366 | 0.029763 | | 2 1 1 1 | 2 4 2 2 | 7 16 | (-) 367 | -0.041585 | | 2 1 1 1 | 3 4 2 2 | 8 16 | (-) 368 | -0.031513 | | 1 1 2 1 | 1 4 1 2 | 11 16 | (-) 371 | 0.025412 | | 1 1 2 1 | 2 4 1 2 | 12 16 | (+) 372 | 0.027583 | | 1 1 2 1 | 2 4 1 2 | 12 16 | (-) 372 | -0.033436 | | 4 1 3 1 | 2 3 1 2 | 24 15 | (-) 360 | -0.026403 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9688 Printed all single excitations greater than 0.198431 Printed all double excitations greater than 0.025004 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.3625 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4812 % Double Excitation Contribution (+/-): 0.4273 % / 1.0914 % ||T1||/||T2|| : 8.0525 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 | | 0.893785 | | 2 1 | 2 2 | 7 | | 0.399226 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 9 1 1 | 5 9 | (+) 197 | 0.026016 | | 2 1 1 1 | 5 9 1 1 | 5 9 | (-) 197 | -0.033404 | | 2 1 1 1 | 1 9 2 1 | 6 9 | (-) 198 | -0.025048 | | 2 1 1 1 | 5 9 2 1 | 10 9 | (+) 202 | 0.027633 | | 2 1 1 1 | 5 9 2 1 | 10 9 | (-) 202 | -0.033164 | | 1 1 2 1 | 8 8 1 1 | 18 8 | (-) 186 | 0.028634 | | 1 1 2 1 | 12 8 1 1 | 22 8 | (-) 190 | -0.034837 | | 1 1 2 1 | 1 9 1 1 | 11 9 | (-) 203 | -0.025006 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9824 Printed all single excitations greater than 0.198475 Printed all double excitations greater than 0.024648 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.5958 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5296 % Double Excitation Contribution (+/-): 0.3559 % / 1.1145 % ||T1||/||T2|| : 8.1860 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 | 11 | | -0.332570 | | 1 2 | 2 1 | 12 | | 0.856493 | | 1 2 | 3 1 | 13 | | 0.308459 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 5 2 2 | 10 17 | (-) 394 | -0.025604 | | 1 1 2 1 | 6 5 1 2 | 16 17 | (-) 400 | 0.026821 | | 1 1 2 1 | 7 5 1 2 | 17 17 | (-) 401 | -0.037823 | | 1 1 2 1 | 8 5 1 2 | 18 17 | (-) 402 | -0.030659 | | 1 1 2 1 | 12 5 1 2 | 22 17 | (-) 406 | -0.030796 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9716 Printed all single excitations greater than 0.198524 Printed all double excitations greater than 0.024252 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1176 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 0.2334864422 6.3534892873 2 0.3098675802 8.4319257784 3 0.3205480636 8.7225565151 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -106.916729324433760 @@ 3 2 -106.840348186488839 @@ 3 3 -106.829667703110587 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.3535 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.1763 % Double Excitation Contribution : 4.8237 % ||T1||/||T2|| : 4.4420 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 | 13 | | 0.890961 | | 1 3 | 2 1 | 14 | | 0.336283 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 7 1 2 | 2 19 | 434 | -0.050090 | | 3 1 1 1 | 3 7 1 2 | 3 19 | 435 | 0.066262 | | 3 1 1 1 | 4 7 1 2 | 4 19 | 436 | 0.048560 | | 3 1 1 1 | 1 7 2 2 | 6 19 | 438 | -0.048918 | | 3 1 1 1 | 2 7 2 2 | 7 19 | 439 | -0.063436 | | 3 1 1 1 | 3 7 2 2 | 8 19 | 440 | 0.084685 | | 3 1 1 1 | 4 7 2 2 | 9 19 | 441 | 0.063238 | | 1 1 3 1 | 4 6 1 2 | 16 18 | 424 | -0.048506 | | 1 1 3 1 | 8 6 1 2 | 20 18 | 428 | 0.052595 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9689 Printed all single excitations greater than 0.195117 Printed all double excitations greater than 0.043926 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.4319 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.4864 % Double Excitation Contribution : 4.5136 % ||T1||/||T2|| : 4.5995 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 | | 0.891592 | | 3 1 | 2 2 | 7 | | 0.374835 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 4 9 1 1 | 4 9 | 196 | -0.046887 | | 3 1 1 1 | 5 9 1 1 | 5 9 | 197 | 0.065823 | | 3 1 1 1 | 1 9 2 1 | 6 9 | 198 | 0.049803 | | 3 1 1 1 | 3 9 2 1 | 8 9 | 200 | -0.043787 | | 3 1 1 1 | 4 9 2 1 | 9 9 | 201 | -0.050091 | | 3 1 1 1 | 5 9 2 1 | 10 9 | 202 | 0.068316 | | 4 1 2 1 | 1 9 1 1 | 11 9 | 203 | 0.050483 | | 1 1 3 1 | 6 8 1 1 | 18 8 | 186 | -0.057911 | | 1 1 3 1 | 10 8 1 1 | 22 8 | 190 | 0.069104 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9819 Printed all single excitations greater than 0.195434 Printed all double excitations greater than 0.042490 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.7226 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.4424 % Double Excitation Contribution : 4.5576 % ||T1||/||T2|| : 4.5762 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 | 13 | | -0.296071 | | 1 3 | 2 1 | 14 | | 0.866580 | | 1 3 | 3 1 | 15 | | 0.292348 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 8 2 2 | 6 20 | 462 | 0.051660 | | 4 1 2 1 | 2 8 1 2 | 12 20 | 468 | -0.042731 | | 1 1 3 1 | 1 8 1 2 | 13 20 | 469 | 0.061578 | | 1 1 3 1 | 2 8 1 2 | 14 20 | 470 | 0.048371 | | 1 1 3 1 | 4 8 1 2 | 16 20 | 472 | -0.046665 | | 1 1 3 1 | 5 8 1 2 | 17 20 | 473 | -0.055058 | | 1 1 3 1 | 6 8 1 2 | 18 20 | 474 | 0.081962 | | 1 1 3 1 | 7 8 1 2 | 19 20 | 475 | 0.062891 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9750 Printed all single excitations greater than 0.195389 Printed all double excitations greater than 0.042697 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 2328 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 0.2309310384 6.2839532108 2 0.3073158998 8.3624910243 3 0.3158880333 8.5957506409 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -106.919284728306394 @@ 3 2 -106.842899866825803 @@ 3 3 -106.834327733384839 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.2840 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4370 % Double Excitation Contribution (+/-): 0.3856 % / 1.1775 % ||T1||/||T2|| : 7.9359 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 | 13 | | 0.892688 | | 1 3 | 2 1 | 14 | | 0.367302 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 7 1 2 | 2 19 | (-) 434 | 0.025412 | | 3 1 1 1 | 3 7 1 2 | 3 19 | (-) 435 | -0.033436 | | 3 1 1 1 | 2 7 2 2 | 7 19 | (-) 439 | 0.029763 | | 3 1 1 1 | 3 7 2 2 | 8 19 | (-) 440 | -0.041585 | | 3 1 1 1 | 4 7 2 2 | 9 19 | (-) 441 | -0.031513 | | 1 1 3 1 | 8 6 1 2 | 20 18 | (-) 428 | -0.026403 | | 3 1 2 2 | 5 10 1 1 | 9 20 | (+) 1091 | -0.027583 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9688 Printed all single excitations greater than 0.198431 Printed all double excitations greater than 0.025004 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.3625 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4812 % Double Excitation Contribution (+/-): 0.4273 % / 1.0914 % ||T1||/||T2|| : 8.0525 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 | | 0.893785 | | 3 1 | 2 2 | 7 | | 0.399226 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 9 1 1 | 5 9 | (-) 197 | -0.033164 | | 3 1 1 1 | 1 9 2 1 | 6 9 | (-) 198 | -0.025006 | | 3 1 1 1 | 5 9 2 1 | 10 9 | (+) 202 | 0.026016 | | 3 1 1 1 | 5 9 2 1 | 10 9 | (-) 202 | -0.033404 | | 4 1 2 1 | 1 9 1 1 | 11 9 | (-) 203 | -0.025048 | | 1 1 3 1 | 6 8 1 1 | 18 8 | (-) 186 | 0.028634 | | 1 1 3 1 | 10 8 1 1 | 22 8 | (-) 190 | -0.034837 | | 3 2 2 1 | 2 3 1 2 | 6 8 | (+) 920 | -0.027633 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9824 Printed all single excitations greater than 0.198475 Printed all double excitations greater than 0.024648 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.5958 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5296 % Double Excitation Contribution (+/-): 0.3559 % / 1.1145 % ||T1||/||T2|| : 8.1860 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 | 13 | | -0.332570 | | 1 3 | 2 1 | 14 | | 0.856493 | | 1 3 | 3 1 | 15 | | 0.308459 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 8 2 2 | 6 20 | (-) 462 | -0.025604 | | 1 1 3 1 | 1 8 1 2 | 13 20 | (-) 469 | -0.030796 | | 1 1 3 1 | 5 8 1 2 | 17 20 | (-) 473 | 0.026821 | | 1 1 3 1 | 6 8 1 2 | 18 20 | (-) 474 | -0.037823 | | 1 1 3 1 | 7 8 1 2 | 19 20 | (-) 475 | -0.030659 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9716 Printed all single excitations greater than 0.198524 Printed all double excitations greater than 0.024252 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1066 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 0.2967856531 8.0759484333 2 0.2981693362 8.1136003659 3 0.3987005869 10.8491948557 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -106.853430113607601 @@ 4 2 -106.852046430504757 @@ 4 3 -106.751515179734753 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.0759 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.1003 % Double Excitation Contribution : 4.8997 % ||T1||/||T2|| : 4.4056 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 | 10 | | 0.632525 | | 2 3 | 2 1 | 11 | | 0.256786 | | 3 2 | 1 1 | 5 | | 0.632525 | | 3 2 | 2 1 | 6 | | 0.256787 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 5 12 1 1 | 9 12 | 739 | 0.059486 | | 2 1 3 1 | 1 12 1 1 | 10 12 | 740 | 0.044310 | | 2 1 3 1 | 5 12 1 1 | 14 12 | 744 | 0.048176 | | 2 1 3 1 | 2 12 1 2 | 11 24 | 909 | 0.048176 | | 4 2 1 2 | 2 1 1 1 | 2 25 | 914 | 0.059486 | | 4 2 1 2 | 1 1 2 1 | 3 25 | 915 | 0.044310 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9735 Printed all single excitations greater than 0.195039 Printed all double excitations greater than 0.044271 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.1136 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.3879 % Double Excitation Contribution : 4.6121 % ||T1||/||T2|| : 4.5477 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 | 10 | | -0.633769 | | 2 3 | 2 1 | 11 | | -0.256498 | | 3 2 | 1 1 | 5 | | 0.633768 | | 3 2 | 2 1 | 6 | | 0.256498 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 5 12 1 1 | 9 12 | 739 | 0.058671 | | 2 1 3 1 | 1 12 1 1 | 10 12 | 740 | 0.044129 | | 2 1 3 1 | 5 12 1 1 | 14 12 | 744 | 0.047964 | | 2 1 3 1 | 2 12 1 2 | 11 24 | 909 | -0.047964 | | 4 2 1 2 | 2 1 1 1 | 2 25 | 914 | -0.058671 | | 4 2 1 2 | 1 1 2 1 | 3 25 | 915 | -0.044129 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9748 Printed all single excitations greater than 0.195333 Printed all double excitations greater than 0.042952 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.8492 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.2033 % Double Excitation Contribution : 4.7967 % ||T1||/||T2|| : 4.4551 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 | 10 | | -0.269071 | | 2 3 | 2 1 | 11 | | 0.628828 | | 3 2 | 1 1 | 5 | | -0.269065 | | 3 2 | 2 1 | 6 | | 0.628814 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 3 1 2 | 1 15 | 773 | 0.059457 | | 3 1 2 1 | 2 3 1 2 | 6 15 | 778 | 0.048590 | | 2 1 3 1 | 5 2 1 2 | 14 14 | 772 | -0.047162 | | 4 2 1 2 | 1 3 2 1 | 3 27 | 943 | 0.048591 | | 3 2 2 2 | 3 3 1 1 | 7 27 | 947 | -0.047163 | | 3 2 2 2 | 4 3 1 1 | 8 27 | 948 | 0.059459 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9756 Printed all single excitations greater than 0.195144 Printed all double excitations greater than 0.043803 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 2118 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 0.2931713118 7.9775972037 2 0.2975568033 8.0969324976 3 0.3965142272 10.7897009799 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -106.857044454903146 @@ 4 2 -106.852658963411571 @@ 4 3 -106.753701539504874 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.9776 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5776 % Double Excitation Contribution (+/-): 0.3054 % / 1.1171 % ||T1||/||T2|| : 8.3248 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 | 10 | | 0.634571 | | 2 3 | 2 1 | 11 | | 0.276202 | | 3 2 | 1 1 | 5 | | 0.634571 | | 3 2 | 2 1 | 6 | | 0.276202 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 5 12 1 1 | 9 12 | (-) 739 | -0.029278 | | 4 2 1 2 | 2 1 1 1 | 2 25 | (-) 914 | -0.029278 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9796 Printed all single excitations greater than 0.198572 Printed all double excitations greater than 0.023853 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.0969 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4904 % Double Excitation Contribution (+/-): 0.3183 % / 1.1913 % ||T1||/||T2|| : 8.0773 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 | 10 | | 0.642923 | | 2 3 | 2 1 | 11 | | 0.262461 | | 3 2 | 1 1 | 5 | | -0.642926 | | 3 2 | 2 1 | 6 | | -0.262462 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 5 12 1 1 | 9 12 | (-) 739 | 0.030122 | | 4 2 1 2 | 2 1 1 1 | 2 25 | (-) 914 | -0.030122 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9830 Printed all single excitations greater than 0.198485 Printed all double excitations greater than 0.024573 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.7897 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4793 % Double Excitation Contribution (+/-): 0.3562 % / 1.1644 % ||T1||/||T2|| : 8.0474 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 | 10 | | -0.291908 | | 2 3 | 2 1 | 11 | | 0.628955 | | 3 2 | 1 1 | 5 | | -0.291909 | | 3 2 | 2 1 | 6 | | 0.628957 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 3 1 2 | 1 15 | (-) 773 | -0.028936 | | 3 2 2 2 | 4 3 1 1 | 8 27 | (-) 948 | -0.028936 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9815 Printed all single excitations greater than 0.198474 Printed all double excitations greater than 0.024663 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 34 Number of t2 amplitudes : 1300 Total number of amplitudes in ccsd : 1334 Iter. 1: Coupled cluster RSTAR energy : -107.1502157666639903 Iter. 1: Coupled cluster CC3 energy : -107.1541431133018420 Iter. 2: Coupled cluster CC3 energy : -107.1536375103269307 Iter. 3: Coupled cluster CC3 energy : -107.1537538463249604 Iter. 4: Coupled cluster CC3 energy : -107.1537966651769977 Iter. 5: Coupled cluster CC3 energy : -107.1538069566651359 Iter. 6: Coupled cluster CC3 energy : -107.1538062619328286 Iter. 7: Coupled cluster CC3 energy : -107.1538060512008173 Iter. 8: Coupled cluster CC3 energy : -107.1538060587286054 CC3 energy converged to within 0.10D-07 is -107.153806058729 Final 2-norm of the CC vector function: 7.21461032D-06 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -106.9414955533 Total RSTAR energy: -107.1502157667 Total CC3 energy: -107.1538060587 +--------------------------------------------+ ! 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: 1334 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= 0.316007 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2417916033 6.5794842164 2 0.2976059140 8.0982688694 3 0.3131622391 8.5215780085 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -106.912014455417278 @@ 1 2 -106.856200144716070 @@ 1 3 -106.840643819616005 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.5795 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.7795 % Double Excitation Contribution : 9.2205 % ||T1||/||T2|| : 3.1377 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 13 | | 0.870045 | | 1 1 | 2 2 | 14 | | 0.324531 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 4 1 2 2 | 16 13 | 133 | -0.096019 | | 1 1 1 1 | 8 1 2 2 | 20 13 | 203 | 0.070883 | | 2 1 2 1 | 1 1 1 2 | 25 13 | 313 | -0.077746 | | 2 1 2 1 | 2 1 1 2 | 26 13 | 338 | -0.090704 | | 2 1 2 1 | 3 1 1 2 | 27 13 | 364 | 0.103103 | | 3 1 3 1 | 1 1 1 2 | 30 13 | 448 | -0.077746 | | 3 1 3 1 | 2 1 1 2 | 31 13 | 478 | -0.090704 | | 3 1 3 1 | 3 1 1 2 | 32 13 | 509 | 0.103103 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9625 Printed all single excitations greater than 0.190557 Printed all double excitations greater than 0.060731 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.0983 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.4141 % Double Excitation Contribution : 7.5859 % ||T1||/||T2|| : 3.4903 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 | 25 | | 0.622023 | | 2 2 | 2 1 | 26 | | 0.256527 | | 3 3 | 1 1 | 30 | | -0.622023 | | 3 3 | 2 1 | 31 | | -0.256527 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 2 1 1 1 | 26 25 | 350 | -0.083897 | | 2 2 2 2 | 3 1 1 1 | 27 25 | 376 | 0.083968 | | 3 2 3 2 | 3 1 1 1 | 32 25 | 521 | 0.062086 | | 3 2 3 2 | 1 3 1 1 | 30 27 | 462 | -0.062086 | | 3 3 3 3 | 2 1 1 1 | 31 30 | 495 | 0.083897 | | 3 3 3 3 | 3 1 1 1 | 32 30 | 526 | -0.083968 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9702 Printed all single excitations greater than 0.192265 Printed all double excitations greater than 0.055085 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.5216 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.5784 % Double Excitation Contribution : 9.4216 % ||T1||/||T2|| : 3.1006 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 | 25 | | 0.647809 | | 3 3 | 1 1 | 30 | | 0.647809 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 2 1 1 1 | 26 25 | 350 | -0.081975 | | 2 2 2 2 | 3 1 1 1 | 27 25 | 376 | 0.083862 | | 3 2 3 2 | 1 1 1 1 | 30 25 | 460 | -0.107129 | | 3 2 3 2 | 2 1 1 1 | 31 25 | 490 | -0.073595 | | 3 2 3 2 | 3 1 1 1 | 32 25 | 521 | 0.070636 | | 3 2 3 2 | 1 2 1 1 | 30 26 | 461 | -0.073595 | | 3 2 3 2 | 1 3 1 1 | 30 27 | 462 | 0.070636 | | 3 3 3 3 | 2 1 1 1 | 31 30 | 495 | -0.081975 | | 3 3 3 3 | 3 1 1 1 | 32 30 | 526 | 0.083862 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9482 Printed all single excitations greater than 0.190345 Printed all double excitations greater than 0.061389 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= 0.313162 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.241807 6.579896 2 0.297608 8.098336 3 0.313176 8.521941 Converged root to diff. -0.000013 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 3 -106.840630494621905 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.5799 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.7927 % Double Excitation Contribution : 9.2073 % ||T1||/||T2|| : 3.1402 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 13 | | 0.870116 | | 1 1 | 2 2 | 14 | | 0.324539 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 4 1 2 2 | 16 13 | 133 | -0.095936 | | 1 1 1 1 | 8 1 2 2 | 20 13 | 203 | 0.070874 | | 2 1 2 1 | 1 1 1 2 | 25 13 | 313 | -0.077647 | | 2 1 2 1 | 2 1 1 2 | 26 13 | 338 | -0.090614 | | 2 1 2 1 | 3 1 1 2 | 27 13 | 364 | 0.103036 | | 3 1 3 1 | 1 1 1 2 | 30 13 | 448 | -0.077647 | | 3 1 3 1 | 2 1 1 2 | 31 13 | 478 | -0.090614 | | 3 1 3 1 | 3 1 1 2 | 32 13 | 509 | 0.103036 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9625 Printed all single excitations greater than 0.190570 Printed all double excitations greater than 0.060687 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.0983 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.4208 % Double Excitation Contribution : 7.5792 % ||T1||/||T2|| : 3.4920 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 | 25 | | 0.622071 | | 2 2 | 2 1 | 26 | | 0.256480 | | 3 3 | 1 1 | 30 | | -0.622071 | | 3 3 | 2 1 | 31 | | -0.256480 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 2 1 1 1 | 26 25 | 350 | -0.083839 | | 2 2 2 2 | 3 1 1 1 | 27 25 | 376 | 0.083936 | | 3 2 3 2 | 3 1 1 1 | 32 25 | 521 | 0.062052 | | 3 2 3 2 | 1 3 1 1 | 30 27 | 462 | -0.062052 | | 3 3 3 3 | 2 1 1 1 | 31 30 | 495 | 0.083839 | | 3 3 3 3 | 3 1 1 1 | 32 30 | 526 | -0.083936 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9702 Printed all single excitations greater than 0.192271 Printed all double excitations greater than 0.055061 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.5219 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.5910 % Double Excitation Contribution : 9.4090 % ||T1||/||T2|| : 3.1029 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 | 25 | | 0.647855 | | 3 3 | 1 1 | 30 | | 0.647855 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 2 1 1 1 | 26 25 | 350 | -0.081912 | | 2 2 2 2 | 3 1 1 1 | 27 25 | 376 | 0.083820 | | 3 2 3 2 | 1 1 1 1 | 30 25 | 460 | -0.107011 | | 3 2 3 2 | 2 1 1 1 | 31 25 | 490 | -0.073530 | | 3 2 3 2 | 3 1 1 1 | 32 25 | 521 | 0.070594 | | 3 2 3 2 | 1 2 1 1 | 30 26 | 461 | -0.073530 | | 3 2 3 2 | 1 3 1 1 | 30 27 | 462 | 0.070594 | | 3 3 3 3 | 2 1 1 1 | 31 30 | 495 | -0.081912 | | 3 3 3 3 | 3 1 1 1 | 32 30 | 526 | 0.083820 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9482 Printed all single excitations greater than 0.190359 Printed all double excitations greater than 0.061348 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= 0.297608 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.241880 6.581897 2 0.297624 8.098773 Converged root to diff. -0.000016 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -106.856181622796583 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.5819 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.8648 % Double Excitation Contribution : 9.1352 % ||T1||/||T2|| : 3.1538 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 13 | | 0.870454 | | 1 1 | 2 2 | 14 | | 0.324707 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 4 1 2 2 | 16 13 | 133 | -0.095530 | | 1 1 1 1 | 8 1 2 2 | 20 13 | 203 | 0.070932 | | 2 1 2 1 | 1 1 1 2 | 25 13 | 313 | -0.077037 | | 2 1 2 1 | 2 1 1 2 | 26 13 | 338 | -0.090055 | | 2 1 2 1 | 3 1 1 2 | 27 13 | 364 | 0.102636 | | 3 1 3 1 | 1 1 1 2 | 30 13 | 448 | -0.077037 | | 3 1 3 1 | 2 1 1 2 | 31 13 | 478 | -0.090055 | | 3 1 3 1 | 3 1 1 2 | 32 13 | 509 | 0.102636 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9625 Printed all single excitations greater than 0.190646 Printed all double excitations greater than 0.060449 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.0988 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.4562 % Double Excitation Contribution : 7.5438 % ||T1||/||T2|| : 3.5009 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 | 25 | | 0.622230 | | 2 2 | 2 1 | 26 | | 0.256441 | | 3 3 | 1 1 | 30 | | -0.622230 | | 3 3 | 2 1 | 31 | | -0.256441 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 2 1 1 1 | 26 25 | 350 | -0.083547 | | 2 2 2 2 | 3 1 1 1 | 27 25 | 376 | 0.083771 | | 3 2 3 2 | 3 1 1 1 | 32 25 | 521 | 0.061869 | | 3 2 3 2 | 1 3 1 1 | 30 27 | 462 | -0.061869 | | 3 3 3 3 | 2 1 1 1 | 31 30 | 495 | 0.083547 | | 3 3 3 3 | 3 1 1 1 | 32 30 | 526 | -0.083771 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9703 Printed all single excitations greater than 0.192308 Printed all double excitations greater than 0.054932 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.241880 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.242134 6.588794 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.242134 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.242134 6.588792 Converged root to diff. 0.000000 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -106.911672416465365 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.5888 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.1049 % Double Excitation Contribution : 8.8951 % ||T1||/||T2|| : 3.2003 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 13 | | 0.871423 | | 1 1 | 2 2 | 14 | | 0.325715 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 4 1 2 2 | 16 13 | 133 | -0.094116 | | 1 1 1 1 | 8 1 2 2 | 20 13 | 203 | 0.071052 | | 2 1 2 1 | 1 1 1 2 | 25 13 | 313 | -0.075019 | | 2 1 2 1 | 2 1 1 2 | 26 13 | 338 | -0.088191 | | 2 1 2 1 | 3 1 1 2 | 27 13 | 364 | 0.101280 | | 3 1 3 1 | 1 1 1 2 | 30 13 | 448 | -0.075019 | | 3 1 3 1 | 2 1 1 2 | 31 13 | 478 | -0.088191 | | 3 1 3 1 | 3 1 1 2 | 32 13 | 509 | 0.101280 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9627 Printed all single excitations greater than 0.190898 Printed all double excitations greater than 0.059649 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 2634 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= 0.293176 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2401561595 6.5349815264 2 0.2894524194 7.8764009947 3 0.2949855535 8.0269652323 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -106.913649899235111 @@ 1 2 -106.864353639333359 @@ 1 3 -106.858820505243344 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.5350 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.2747 % Double Excitation Contribution (+/-): 1.3974 % / 2.3279 % ||T1||/||T2|| : 5.0836 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 13 | | 0.887515 | | 1 1 | 2 2 | 14 | | 0.341680 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 4 1 2 2 | 16 13 | (-) 133 | -0.044892 | | 2 1 2 1 | 1 1 1 2 | 25 13 | (-) 313 | -0.039101 | | 2 1 2 1 | 2 1 1 2 | 26 13 | (+) 338 | -0.042434 | | 2 1 2 1 | 2 1 1 2 | 26 13 | (-) 338 | -0.045694 | | 2 1 2 1 | 3 1 1 2 | 27 13 | (+) 364 | 0.046373 | | 2 1 2 1 | 3 1 1 2 | 27 13 | (-) 364 | 0.052281 | | 3 1 3 1 | 1 1 1 2 | 30 13 | (-) 448 | -0.039101 | | 3 1 3 1 | 2 1 1 2 | 31 13 | (+) 478 | -0.042434 | | 3 1 3 1 | 2 1 1 2 | 31 13 | (-) 478 | -0.045694 | | 3 1 3 1 | 3 1 1 2 | 32 13 | (+) 509 | 0.046373 | | 3 1 3 1 | 3 1 1 2 | 32 13 | (-) 509 | 0.052281 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9628 Printed all single excitations greater than 0.196239 Printed all double excitations greater than 0.038602 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.8764 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.6185 % Double Excitation Contribution (+/-): 1.1193 % / 1.2622 % ||T1||/||T2|| : 6.4023 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 | 25 | | 0.617635 | | 2 2 | 2 1 | 26 | | 0.290607 | | 3 3 | 1 1 | 30 | | 0.617635 | | 3 3 | 2 1 | 31 | | 0.290607 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 3 1 1 1 | 27 25 | (-) 376 | 0.034663 | | 3 2 3 2 | 1 1 1 1 | 30 25 | (+) 460 | -0.045278 | | 3 2 3 2 | 2 1 1 1 | 31 25 | (+) 490 | -0.034874 | | 3 2 3 2 | 3 1 1 1 | 32 25 | (+) 521 | 0.031679 | | 3 2 3 2 | 1 2 1 1 | 30 26 | (+) 461 | -0.034874 | | 3 2 3 2 | 1 3 1 1 | 30 27 | (+) 462 | 0.031679 | | 3 3 3 3 | 3 1 1 1 | 32 30 | (-) 526 | 0.034663 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9699 Printed all single excitations greater than 0.197604 Printed all double excitations greater than 0.030865 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.0270 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4390 % Double Excitation Contribution (+/-): 0.5722 % / 1.9888 % ||T1||/||T2|| : 6.1682 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 | 25 | | -0.630917 | | 2 2 | 2 1 | 26 | | -0.274895 | | 3 3 | 1 1 | 30 | | 0.630917 | | 3 3 | 2 1 | 31 | | 0.274895 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 3 1 1 1 | 27 25 | (-) 376 | -0.036344 | | 3 2 3 2 | 1 1 1 1 | 30 25 | (-) 460 | 0.049580 | | 3 2 3 2 | 2 1 1 1 | 31 25 | (-) 490 | 0.038167 | | 3 2 3 2 | 3 1 1 1 | 32 25 | (-) 521 | -0.036152 | | 3 2 3 2 | 1 2 1 1 | 30 26 | (-) 461 | 0.038167 | | 3 2 3 2 | 1 3 1 1 | 30 27 | (-) 462 | -0.036152 | | 3 3 3 3 | 3 1 1 1 | 32 30 | (-) 526 | 0.036344 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9787 Printed all single excitations greater than 0.197422 Printed all double excitations greater than 0.032006 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= 0.294986 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.240142 6.534597 2 0.289465 7.876748 3 0.294999 8.027319 Converged root to diff. -0.000013 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 3 -106.858807495346099 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.5346 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.2707 % Double Excitation Contribution (+/-): 1.3991 % / 2.3302 % ||T1||/||T2|| : 5.0808 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 13 | | 0.887501 | | 1 1 | 2 2 | 14 | | 0.341677 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 4 1 2 2 | 16 13 | (-) 133 | -0.044919 | | 2 1 2 1 | 1 1 1 2 | 25 13 | (-) 313 | -0.039136 | | 2 1 2 1 | 2 1 1 2 | 26 13 | (+) 338 | -0.042467 | | 2 1 2 1 | 2 1 1 2 | 26 13 | (-) 338 | -0.045726 | | 2 1 2 1 | 3 1 1 2 | 27 13 | (+) 364 | 0.046395 | | 2 1 2 1 | 3 1 1 2 | 27 13 | (-) 364 | 0.052303 | | 3 1 3 1 | 1 1 1 2 | 30 13 | (-) 448 | -0.039136 | | 3 1 3 1 | 2 1 1 2 | 31 13 | (+) 478 | -0.042467 | | 3 1 3 1 | 2 1 1 2 | 31 13 | (-) 478 | -0.045726 | | 3 1 3 1 | 3 1 1 2 | 32 13 | (+) 509 | 0.046395 | | 3 1 3 1 | 3 1 1 2 | 32 13 | (-) 509 | 0.052303 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9628 Printed all single excitations greater than 0.196235 Printed all double excitations greater than 0.038623 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.8767 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.6184 % Double Excitation Contribution (+/-): 1.1193 % / 1.2622 % ||T1||/||T2|| : 6.4023 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 | 25 | | 0.617637 | | 2 2 | 2 1 | 26 | | 0.290608 | | 3 3 | 1 1 | 30 | | 0.617637 | | 3 3 | 2 1 | 31 | | 0.290608 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 3 1 1 1 | 27 25 | (-) 376 | 0.034663 | | 3 2 3 2 | 1 1 1 1 | 30 25 | (+) 460 | -0.045278 | | 3 2 3 2 | 2 1 1 1 | 31 25 | (+) 490 | -0.034874 | | 3 2 3 2 | 3 1 1 1 | 32 25 | (+) 521 | 0.031679 | | 3 2 3 2 | 1 2 1 1 | 30 26 | (+) 461 | -0.034874 | | 3 2 3 2 | 1 3 1 1 | 30 27 | (+) 462 | 0.031679 | | 3 3 3 3 | 3 1 1 1 | 32 30 | (-) 526 | 0.034663 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9699 Printed all single excitations greater than 0.197604 Printed all double excitations greater than 0.030865 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.0273 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4390 % Double Excitation Contribution (+/-): 0.5722 % / 1.9888 % ||T1||/||T2|| : 6.1682 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 | 25 | | -0.630917 | | 2 2 | 2 1 | 26 | | -0.274895 | | 3 3 | 1 1 | 30 | | 0.630917 | | 3 3 | 2 1 | 31 | | 0.274895 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 3 1 1 1 | 27 25 | (-) 376 | -0.036344 | | 3 2 3 2 | 1 1 1 1 | 30 25 | (-) 460 | 0.049580 | | 3 2 3 2 | 2 1 1 1 | 31 25 | (-) 490 | 0.038167 | | 3 2 3 2 | 3 1 1 1 | 32 25 | (-) 521 | -0.036152 | | 3 2 3 2 | 1 2 1 1 | 30 26 | (-) 461 | 0.038167 | | 3 2 3 2 | 1 3 1 1 | 30 27 | (-) 462 | -0.036152 | | 3 3 3 3 | 3 1 1 1 | 32 30 | (-) 526 | 0.036344 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9787 Printed all single excitations greater than 0.197422 Printed all double excitations greater than 0.032006 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= 0.289465 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.240183 6.535700 2 0.289455 7.876470 Converged root to diff. 0.000010 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -106.864351093588155 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.5357 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.2823 % Double Excitation Contribution (+/-): 1.3944 % / 2.3233 % ||T1||/||T2|| : 5.0890 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 13 | | 0.887569 | | 1 1 | 2 2 | 14 | | 0.341665 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 4 1 2 2 | 16 13 | (-) 133 | -0.044833 | | 2 1 2 1 | 1 1 1 2 | 25 13 | (-) 313 | -0.039034 | | 2 1 2 1 | 2 1 1 2 | 26 13 | (+) 338 | -0.042379 | | 2 1 2 1 | 2 1 1 2 | 26 13 | (-) 338 | -0.045632 | | 2 1 2 1 | 3 1 1 2 | 27 13 | (+) 364 | 0.046330 | | 2 1 2 1 | 3 1 1 2 | 27 13 | (-) 364 | 0.052235 | | 3 1 3 1 | 1 1 1 2 | 30 13 | (-) 448 | -0.039034 | | 3 1 3 1 | 2 1 1 2 | 31 13 | (+) 478 | -0.042379 | | 3 1 3 1 | 2 1 1 2 | 31 13 | (-) 478 | -0.045632 | | 3 1 3 1 | 3 1 1 2 | 32 13 | (+) 509 | 0.046330 | | 3 1 3 1 | 3 1 1 2 | 32 13 | (-) 509 | 0.052235 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9628 Printed all single excitations greater than 0.196247 Printed all double excitations greater than 0.038563 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.8765 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.6216 % Double Excitation Contribution (+/-): 1.1176 % / 1.2608 % ||T1||/||T2|| : 6.4067 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 | 25 | | 0.617653 | | 2 2 | 2 1 | 26 | | 0.290596 | | 3 3 | 1 1 | 30 | | 0.617653 | | 3 3 | 2 1 | 31 | | 0.290596 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 3 1 1 1 | 27 25 | (-) 376 | 0.034639 | | 3 2 3 2 | 1 1 1 1 | 30 25 | (+) 460 | -0.045218 | | 3 2 3 2 | 2 1 1 1 | 31 25 | (+) 490 | -0.034839 | | 3 2 3 2 | 3 1 1 1 | 32 25 | (+) 521 | 0.031658 | | 3 2 3 2 | 1 2 1 1 | 30 26 | (+) 461 | -0.034839 | | 3 2 3 2 | 1 3 1 1 | 30 27 | (+) 462 | 0.031658 | | 3 3 3 3 | 3 1 1 1 | 32 30 | (-) 526 | 0.034639 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9699 Printed all single excitations greater than 0.197607 Printed all double excitations greater than 0.030844 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.240183 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.240367 6.540728 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.240367 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.240369 6.540780 Converged root to diff. -0.000002 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -106.913436807009347 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.5408 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.3870 % Double Excitation Contribution (+/-): 1.3457 % / 2.2672 % ||T1||/||T2|| : 5.1651 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 13 | | 0.887845 | | 1 1 | 2 2 | 14 | | 0.342328 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 4 1 2 2 | 16 13 | (-) 133 | -0.044229 | | 2 1 2 1 | 1 1 1 2 | 25 13 | (-) 313 | -0.038121 | | 2 1 2 1 | 2 1 1 2 | 26 13 | (+) 338 | -0.041431 | | 2 1 2 1 | 2 1 1 2 | 26 13 | (-) 338 | -0.044784 | | 2 1 2 1 | 3 1 1 2 | 27 13 | (+) 364 | 0.045661 | | 2 1 2 1 | 3 1 1 2 | 27 13 | (-) 364 | 0.051598 | | 3 1 3 1 | 1 1 1 2 | 30 13 | (-) 448 | -0.038121 | | 3 1 3 1 | 2 1 1 2 | 31 13 | (+) 478 | -0.041431 | | 3 1 3 1 | 2 1 1 2 | 31 13 | (-) 478 | -0.044784 | | 3 1 3 1 | 3 1 1 2 | 32 13 | (+) 509 | 0.045661 | | 3 1 3 1 | 3 1 1 2 | 32 13 | (-) 509 | 0.051598 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9629 Printed all single excitations greater than 0.196354 Printed all double excitations greater than 0.038016 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1176 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= 0.320548 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2323414518 6.3223325124 2 0.3088065576 8.4030538847 3 0.3222214421 8.7680914616 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -106.921464606945364 @@ 2 2 -106.844999501156465 @@ 2 3 -106.831584616629414 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.3223 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.0568 % Double Excitation Contribution : 8.9432 % ||T1||/||T2|| : 3.1909 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 | 11 | | 0.872009 | | 1 2 | 2 1 | 12 | | 0.324274 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 4 1 2 | 5 16 | 365 | -0.080689 | | 2 1 1 1 | 1 4 2 2 | 6 16 | 366 | -0.097220 | | 2 1 1 1 | 2 4 2 2 | 7 16 | 367 | 0.114758 | | 2 1 1 1 | 3 4 2 2 | 8 16 | 368 | 0.062226 | | 2 1 1 1 | 5 4 2 2 | 10 16 | 370 | -0.073943 | | 1 1 2 1 | 10 3 1 2 | 20 15 | 356 | -0.078479 | | 1 1 2 1 | 1 4 1 2 | 11 16 | 371 | -0.087165 | | 1 1 2 1 | 2 4 1 2 | 12 16 | 372 | 0.098315 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9630 Printed all single excitations greater than 0.190847 Printed all double excitations greater than 0.059810 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.4031 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.5416 % Double Excitation Contribution : 8.4584 % ||T1||/||T2|| : 3.2898 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 | | 0.871956 | | 2 1 | 2 2 | 7 | | 0.369924 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 9 1 1 | 3 9 | 195 | -0.077314 | | 2 1 1 1 | 4 9 1 1 | 4 9 | 196 | -0.085776 | | 2 1 1 1 | 5 9 1 1 | 5 9 | 197 | 0.100044 | | 2 1 1 1 | 3 9 2 1 | 8 9 | 200 | -0.073116 | | 2 1 1 1 | 4 9 2 1 | 9 9 | 201 | -0.083305 | | 2 1 1 1 | 5 9 2 1 | 10 9 | 202 | 0.097908 | | 1 1 2 1 | 8 8 1 1 | 18 8 | 186 | -0.086861 | | 1 1 2 1 | 12 8 1 1 | 22 8 | 190 | 0.069863 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9771 Printed all single excitations greater than 0.191355 Printed all double excitations greater than 0.058167 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.7681 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.0185 % Double Excitation Contribution : 7.9815 % ||T1||/||T2|| : 3.3954 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 | 11 | | -0.284126 | | 1 2 | 2 1 | 12 | | 0.853223 | | 1 2 | 3 1 | 13 | | 0.284025 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 5 2 2 | 6 17 | 390 | -0.065365 | | 1 1 2 1 | 5 5 1 2 | 15 17 | 399 | -0.074732 | | 1 1 2 1 | 6 5 1 2 | 16 17 | 400 | -0.083700 | | 1 1 2 1 | 7 5 1 2 | 17 17 | 401 | 0.107590 | | 1 1 2 1 | 8 5 1 2 | 18 17 | 402 | 0.062447 | | 1 1 2 1 | 10 5 1 2 | 20 17 | 404 | -0.065873 | | 1 1 2 1 | 11 5 1 2 | 21 17 | 405 | -0.072891 | | 1 1 2 1 | 12 5 1 2 | 22 17 | 406 | 0.087790 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9691 Printed all single excitations greater than 0.191853 Printed all double excitations greater than 0.056503 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= 0.322221 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.232336 6.322188 2 0.308798 8.402826 3 0.322216 8.767944 Converged root to diff. 0.000005 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 3 -106.831590053400646 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.3222 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.0505 % Double Excitation Contribution : 8.9495 % ||T1||/||T2|| : 3.1896 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 | 11 | | 0.871976 | | 1 2 | 2 1 | 12 | | 0.324260 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 4 1 2 | 5 16 | 365 | -0.080736 | | 2 1 1 1 | 1 4 2 2 | 6 16 | 366 | -0.097264 | | 2 1 1 1 | 2 4 2 2 | 7 16 | 367 | 0.114791 | | 2 1 1 1 | 3 4 2 2 | 8 16 | 368 | 0.062230 | | 2 1 1 1 | 5 4 2 2 | 10 16 | 370 | -0.073992 | | 1 1 2 1 | 10 3 1 2 | 20 15 | 356 | -0.078517 | | 1 1 2 1 | 1 4 1 2 | 11 16 | 371 | -0.087209 | | 1 1 2 1 | 2 4 1 2 | 12 16 | 372 | 0.098349 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9630 Printed all single excitations greater than 0.190841 Printed all double excitations greater than 0.059831 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.4028 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.5359 % Double Excitation Contribution : 8.4641 % ||T1||/||T2|| : 3.2886 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 | | 0.871928 | | 2 1 | 2 2 | 7 | | 0.369907 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 9 1 1 | 3 9 | 195 | -0.077358 | | 2 1 1 1 | 4 9 1 1 | 4 9 | 196 | -0.085818 | | 2 1 1 1 | 5 9 1 1 | 5 9 | 197 | 0.100073 | | 2 1 1 1 | 3 9 2 1 | 8 9 | 200 | -0.073163 | | 2 1 1 1 | 4 9 2 1 | 9 9 | 201 | -0.083349 | | 2 1 1 1 | 5 9 2 1 | 10 9 | 202 | 0.097942 | | 1 1 2 1 | 8 8 1 1 | 18 8 | 186 | -0.086891 | | 1 1 2 1 | 12 8 1 1 | 22 8 | 190 | 0.069874 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9771 Printed all single excitations greater than 0.191349 Printed all double excitations greater than 0.058186 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.7679 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.0136 % Double Excitation Contribution : 7.9864 % ||T1||/||T2|| : 3.3943 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 | 11 | | -0.284118 | | 1 2 | 2 1 | 12 | | 0.853201 | | 1 2 | 3 1 | 13 | | 0.284008 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 5 2 2 | 6 17 | 390 | -0.065393 | | 1 1 2 1 | 5 5 1 2 | 15 17 | 399 | -0.074767 | | 1 1 2 1 | 6 5 1 2 | 16 17 | 400 | -0.083737 | | 1 1 2 1 | 7 5 1 2 | 17 17 | 401 | 0.107612 | | 1 1 2 1 | 8 5 1 2 | 18 17 | 402 | 0.062444 | | 1 1 2 1 | 10 5 1 2 | 20 17 | 404 | -0.065915 | | 1 1 2 1 | 11 5 1 2 | 21 17 | 405 | -0.072928 | | 1 1 2 1 | 12 5 1 2 | 22 17 | 406 | 0.087819 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9691 Printed all single excitations greater than 0.191847 Printed all double excitations greater than 0.056520 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= 0.308798 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.232374 6.323220 2 0.308831 8.403706 Converged root to diff. -0.000032 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -106.844975542850165 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.3232 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.1002 % Double Excitation Contribution : 8.8998 % ||T1||/||T2|| : 3.1994 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 | 11 | | 0.872227 | | 1 2 | 2 1 | 12 | | 0.324341 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 4 1 2 | 5 16 | 365 | -0.080371 | | 2 1 1 1 | 1 4 2 2 | 6 16 | 366 | -0.096922 | | 2 1 1 1 | 2 4 2 2 | 7 16 | 367 | 0.114531 | | 2 1 1 1 | 3 4 2 2 | 8 16 | 368 | 0.062258 | | 2 1 1 1 | 5 4 2 2 | 10 16 | 370 | -0.073565 | | 1 1 2 1 | 10 3 1 2 | 20 15 | 356 | -0.078206 | | 1 1 2 1 | 1 4 1 2 | 11 16 | 371 | -0.086816 | | 1 1 2 1 | 2 4 1 2 | 12 16 | 372 | 0.098067 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9631 Printed all single excitations greater than 0.190893 Printed all double excitations greater than 0.059665 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.4037 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.5824 % Double Excitation Contribution : 8.4176 % ||T1||/||T2|| : 3.2985 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 | | 0.872184 | | 2 1 | 2 2 | 7 | | 0.369931 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 9 1 1 | 3 9 | 195 | -0.076974 | | 2 1 1 1 | 4 9 1 1 | 4 9 | 196 | -0.085450 | | 2 1 1 1 | 5 9 1 1 | 5 9 | 197 | 0.099803 | | 2 1 1 1 | 3 9 2 1 | 8 9 | 200 | -0.072754 | | 2 1 1 1 | 4 9 2 1 | 9 9 | 201 | -0.082972 | | 2 1 1 1 | 5 9 2 1 | 10 9 | 202 | 0.097670 | | 1 1 2 1 | 8 8 1 1 | 18 8 | 186 | -0.086607 | | 1 1 2 1 | 12 8 1 1 | 22 8 | 190 | 0.069887 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9772 Printed all single excitations greater than 0.191397 Printed all double excitations greater than 0.058026 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.232374 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.232587 6.329011 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.232587 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.232587 6.329005 Converged root to diff. 0.000000 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 1 -106.921219401239483 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.3290 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.3621 % Double Excitation Contribution : 8.6379 % ||T1||/||T2|| : 3.2522 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 | 11 | | 0.873460 | | 1 2 | 2 1 | 12 | | 0.324961 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 4 1 2 | 5 16 | 365 | -0.078463 | | 2 1 1 1 | 1 4 2 2 | 6 16 | 366 | -0.095129 | | 2 1 1 1 | 2 4 2 2 | 7 16 | 367 | 0.113160 | | 2 1 1 1 | 3 4 2 2 | 8 16 | 368 | 0.062406 | | 2 1 1 1 | 5 4 2 2 | 10 16 | 370 | -0.071214 | | 1 1 2 1 | 10 3 1 2 | 20 15 | 356 | -0.076579 | | 1 1 2 1 | 1 4 1 2 | 11 16 | 371 | -0.084633 | | 1 1 2 1 | 2 4 1 2 | 12 16 | 372 | 0.096481 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9632 Printed all single excitations greater than 0.191167 Printed all double excitations greater than 0.058781 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 2328 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= 0.315888 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2307967618 6.2802993591 2 0.3070062553 8.3540651676 3 0.3180663565 8.6550258305 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -106.923009296952984 @@ 2 2 -106.846799803438159 @@ 2 3 -106.835739702244808 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.2803 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8286 % Double Excitation Contribution (+/-): 0.9085 % / 2.2629 % ||T1||/||T2|| : 5.5256 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 | 11 | | 0.888970 | | 1 2 | 2 1 | 12 | | 0.354390 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 4 1 2 | 5 16 | (-) 365 | 0.039372 | | 2 1 1 1 | 1 4 2 2 | 6 16 | (-) 366 | 0.047604 | | 2 1 1 1 | 2 4 2 2 | 7 16 | (-) 367 | -0.057469 | | 2 1 1 1 | 5 4 2 2 | 10 16 | (-) 370 | 0.037762 | | 1 1 2 1 | 10 3 1 2 | 20 15 | (-) 356 | 0.039705 | | 1 1 2 1 | 1 4 1 2 | 11 16 | (+) 371 | -0.040280 | | 1 1 2 1 | 1 4 1 2 | 11 16 | (-) 371 | 0.044523 | | 1 1 2 1 | 2 4 1 2 | 12 16 | (+) 372 | 0.044295 | | 1 1 2 1 | 2 4 1 2 | 12 16 | (-) 372 | -0.050110 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9665 Printed all single excitations greater than 0.196803 Printed all double excitations greater than 0.035617 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.3541 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8921 % Double Excitation Contribution (+/-): 0.9955 % / 2.1124 % ||T1||/||T2|| : 5.5835 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 | | 0.887437 | | 2 1 | 2 2 | 7 | | 0.395772 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 4 9 1 1 | 4 9 | (-) 196 | 0.041470 | | 2 1 1 1 | 5 9 1 1 | 5 9 | (+) 197 | 0.041804 | | 2 1 1 1 | 5 9 1 1 | 5 9 | (-) 197 | -0.049829 | | 2 1 1 1 | 3 9 2 1 | 8 9 | (-) 200 | 0.037074 | | 2 1 1 1 | 4 9 2 1 | 9 9 | (+) 201 | -0.039485 | | 2 1 1 1 | 4 9 2 1 | 9 9 | (-) 201 | 0.042268 | | 2 1 1 1 | 5 9 2 1 | 10 9 | (+) 202 | 0.044108 | | 2 1 1 1 | 5 9 2 1 | 10 9 | (-) 202 | -0.049759 | | 1 1 2 1 | 8 8 1 1 | 18 8 | (-) 186 | 0.043902 | | 1 1 2 1 | 12 8 1 1 | 22 8 | (-) 190 | -0.035720 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9811 Printed all single excitations greater than 0.196868 Printed all double excitations greater than 0.035259 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.6550 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.2308 % Double Excitation Contribution (+/-): 0.7668 % / 2.0024 % ||T1||/||T2|| : 5.9255 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 | 11 | | -0.315553 | | 1 2 | 2 1 | 12 | | 0.856767 | | 1 2 | 3 1 | 13 | | 0.302222 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 5 5 1 2 | 15 17 | (-) 399 | 0.034919 | | 1 1 2 1 | 6 5 1 2 | 16 17 | (-) 400 | 0.041308 | | 1 1 2 1 | 7 5 1 2 | 17 17 | (-) 401 | -0.050765 | | 1 1 2 1 | 11 5 1 2 | 21 17 | (-) 405 | 0.036404 | | 1 1 2 1 | 12 5 1 2 | 22 17 | (+) 406 | 0.036735 | | 1 1 2 1 | 12 5 1 2 | 22 17 | (-) 406 | -0.044351 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9670 Printed all single excitations greater than 0.197211 Printed all double excitations greater than 0.033282 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= 0.318066 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.230784 6.279962 2 0.306998 8.353836 3 0.318083 8.655481 Converged root to diff. -0.000017 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 3 -106.835722979731599 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.2800 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8252 % Double Excitation Contribution (+/-): 0.9094 % / 2.2654 % ||T1||/||T2|| : 5.5225 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 | 11 | | 0.888972 | | 1 2 | 2 1 | 12 | | 0.354335 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 4 1 2 | 5 16 | (-) 365 | 0.039412 | | 2 1 1 1 | 1 4 2 2 | 6 16 | (-) 366 | 0.047633 | | 2 1 1 1 | 2 4 2 2 | 7 16 | (-) 367 | -0.057489 | | 2 1 1 1 | 5 4 2 2 | 10 16 | (-) 370 | 0.037801 | | 1 1 2 1 | 10 3 1 2 | 20 15 | (-) 356 | 0.039728 | | 1 1 2 1 | 1 4 1 2 | 11 16 | (+) 371 | -0.040311 | | 1 1 2 1 | 1 4 1 2 | 11 16 | (-) 371 | 0.044560 | | 1 1 2 1 | 2 4 1 2 | 12 16 | (+) 372 | 0.044311 | | 1 1 2 1 | 2 4 1 2 | 12 16 | (-) 372 | -0.050135 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9665 Printed all single excitations greater than 0.196800 Printed all double excitations greater than 0.035636 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.3538 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8890 % Double Excitation Contribution (+/-): 0.9966 % / 2.1144 % ||T1||/||T2|| : 5.5807 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 | | 0.887418 | | 2 1 | 2 2 | 7 | | 0.395770 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 4 9 1 1 | 4 9 | (-) 196 | 0.041505 | | 2 1 1 1 | 5 9 1 1 | 5 9 | (+) 197 | 0.041828 | | 2 1 1 1 | 5 9 1 1 | 5 9 | (-) 197 | -0.049853 | | 2 1 1 1 | 3 9 2 1 | 8 9 | (-) 200 | 0.037106 | | 2 1 1 1 | 4 9 2 1 | 9 9 | (+) 201 | -0.039513 | | 2 1 1 1 | 4 9 2 1 | 9 9 | (-) 201 | 0.042298 | | 2 1 1 1 | 5 9 2 1 | 10 9 | (+) 202 | 0.044130 | | 2 1 1 1 | 5 9 2 1 | 10 9 | (-) 202 | -0.049779 | | 1 1 2 1 | 8 8 1 1 | 18 8 | (-) 186 | 0.043924 | | 1 1 2 1 | 12 8 1 1 | 22 8 | (-) 190 | -0.035727 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9811 Printed all single excitations greater than 0.196864 Printed all double excitations greater than 0.035276 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.6555 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.2307 % Double Excitation Contribution (+/-): 0.7669 % / 2.0024 % ||T1||/||T2|| : 5.9254 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 | 11 | | -0.315513 | | 1 2 | 2 1 | 12 | | 0.856782 | | 1 2 | 3 1 | 13 | | 0.302215 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 5 5 1 2 | 15 17 | (-) 399 | 0.034917 | | 1 1 2 1 | 6 5 1 2 | 16 17 | (-) 400 | 0.041308 | | 1 1 2 1 | 7 5 1 2 | 17 17 | (-) 401 | -0.050764 | | 1 1 2 1 | 11 5 1 2 | 21 17 | (-) 405 | 0.036403 | | 1 1 2 1 | 12 5 1 2 | 22 17 | (+) 406 | 0.036736 | | 1 1 2 1 | 12 5 1 2 | 22 17 | (-) 406 | -0.044350 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9670 Printed all single excitations greater than 0.197211 Printed all double excitations greater than 0.033282 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= 0.306998 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.230811 6.280696 2 0.307022 8.354501 Converged root to diff. -0.000024 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -106.846783792260695 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.2807 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8423 % Double Excitation Contribution (+/-): 0.9035 % / 2.2543 % ||T1||/||T2|| : 5.5379 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 | 11 | | 0.889043 | | 1 2 | 2 1 | 12 | | 0.354380 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 4 1 2 | 5 16 | (-) 365 | 0.039249 | | 2 1 1 1 | 1 4 2 2 | 6 16 | (-) 366 | 0.047480 | | 2 1 1 1 | 2 4 2 2 | 7 16 | (-) 367 | -0.057377 | | 2 1 1 1 | 5 4 2 2 | 10 16 | (-) 370 | 0.037616 | | 1 1 2 1 | 10 3 1 2 | 20 15 | (-) 356 | 0.039591 | | 1 1 2 1 | 1 4 1 2 | 11 16 | (+) 371 | -0.040128 | | 1 1 2 1 | 1 4 1 2 | 11 16 | (-) 371 | 0.044389 | | 1 1 2 1 | 2 4 1 2 | 12 16 | (+) 372 | 0.044181 | | 1 1 2 1 | 2 4 1 2 | 12 16 | (-) 372 | -0.050011 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9665 Printed all single excitations greater than 0.196817 Printed all double excitations greater than 0.035540 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.3545 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9052 % Double Excitation Contribution (+/-): 0.9906 % / 2.1042 % ||T1||/||T2|| : 5.5957 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 | | 0.887516 | | 2 1 | 2 2 | 7 | | 0.395759 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 4 9 1 1 | 4 9 | (-) 196 | 0.041347 | | 2 1 1 1 | 5 9 1 1 | 5 9 | (+) 197 | 0.041705 | | 2 1 1 1 | 5 9 1 1 | 5 9 | (-) 197 | -0.049738 | | 2 1 1 1 | 3 9 2 1 | 8 9 | (-) 200 | 0.036931 | | 2 1 1 1 | 4 9 2 1 | 9 9 | (+) 201 | -0.039342 | | 2 1 1 1 | 4 9 2 1 | 9 9 | (-) 201 | 0.042135 | | 2 1 1 1 | 5 9 2 1 | 10 9 | (+) 202 | 0.044009 | | 2 1 1 1 | 5 9 2 1 | 10 9 | (-) 202 | -0.049659 | | 1 1 2 1 | 8 8 1 1 | 18 8 | (-) 186 | 0.043797 | | 1 1 2 1 | 12 8 1 1 | 22 8 | (-) 190 | -0.035728 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9811 Printed all single excitations greater than 0.196881 Printed all double excitations greater than 0.035184 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.230811 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.230970 6.285015 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.230970 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.230971 6.285051 Converged root to diff. -0.000001 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 1 -106.922834661924867 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.2851 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9525 % Double Excitation Contribution (+/-): 0.8644 % / 2.1831 % ||T1||/||T2|| : 5.6404 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 | 11 | | 0.889320 | | 1 2 | 2 1 | 12 | | 0.355149 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 4 1 2 | 5 16 | (-) 365 | 0.038198 | | 2 1 1 1 | 1 4 2 2 | 6 16 | (-) 366 | 0.046474 | | 2 1 1 1 | 2 4 2 2 | 7 16 | (-) 367 | -0.056622 | | 2 1 1 1 | 5 4 2 2 | 10 16 | (-) 370 | 0.036426 | | 1 1 2 1 | 10 3 1 2 | 20 15 | (-) 356 | 0.038716 | | 1 1 2 1 | 1 4 1 2 | 11 16 | (+) 371 | -0.038894 | | 1 1 2 1 | 1 4 1 2 | 11 16 | (-) 371 | 0.043277 | | 1 1 2 1 | 2 4 1 2 | 12 16 | (+) 372 | 0.043292 | | 1 1 2 1 | 2 4 1 2 | 12 16 | (-) 372 | -0.049181 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9666 Printed all single excitations greater than 0.196929 Printed all double excitations greater than 0.034914 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1176 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= 0.320548 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2323414518 6.3223325124 2 0.3088065576 8.4030538847 3 0.3222214421 8.7680914616 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -106.921464606945364 @@ 3 2 -106.844999501156465 @@ 3 3 -106.831584616629414 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.3223 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.0568 % Double Excitation Contribution : 8.9432 % ||T1||/||T2|| : 3.1909 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 | 13 | | 0.872009 | | 1 3 | 2 1 | 14 | | 0.324274 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 7 1 2 | 1 19 | 433 | -0.073943 | | 3 1 1 1 | 2 7 1 2 | 2 19 | 434 | -0.087165 | | 3 1 1 1 | 3 7 1 2 | 3 19 | 435 | 0.098315 | | 3 1 1 1 | 1 7 2 2 | 6 19 | 438 | -0.080689 | | 3 1 1 1 | 2 7 2 2 | 7 19 | 439 | -0.097220 | | 3 1 1 1 | 3 7 2 2 | 8 19 | 440 | 0.114758 | | 3 1 1 1 | 4 7 2 2 | 9 19 | 441 | 0.062226 | | 1 1 3 1 | 4 6 1 2 | 16 18 | 424 | -0.078479 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9630 Printed all single excitations greater than 0.190847 Printed all double excitations greater than 0.059810 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.4031 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.5416 % Double Excitation Contribution : 8.4584 % ||T1||/||T2|| : 3.2898 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 | | 0.871956 | | 3 1 | 2 2 | 7 | | 0.369924 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 3 9 1 1 | 3 9 | 195 | -0.073116 | | 3 1 1 1 | 4 9 1 1 | 4 9 | 196 | -0.083305 | | 3 1 1 1 | 5 9 1 1 | 5 9 | 197 | 0.097908 | | 3 1 1 1 | 3 9 2 1 | 8 9 | 200 | -0.077314 | | 3 1 1 1 | 4 9 2 1 | 9 9 | 201 | -0.085776 | | 3 1 1 1 | 5 9 2 1 | 10 9 | 202 | 0.100044 | | 1 1 3 1 | 6 8 1 1 | 18 8 | 186 | -0.086861 | | 1 1 3 1 | 10 8 1 1 | 22 8 | 190 | 0.069863 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9771 Printed all single excitations greater than 0.191355 Printed all double excitations greater than 0.058167 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.7681 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.0185 % Double Excitation Contribution : 7.9815 % ||T1||/||T2|| : 3.3954 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 | 13 | | -0.284126 | | 1 3 | 2 1 | 14 | | 0.853223 | | 1 3 | 3 1 | 15 | | 0.284025 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 8 1 2 | 2 20 | 458 | -0.065365 | | 4 1 2 1 | 1 8 1 2 | 11 20 | 467 | -0.065873 | | 4 1 2 1 | 2 8 1 2 | 12 20 | 468 | -0.072891 | | 1 1 3 1 | 1 8 1 2 | 13 20 | 469 | 0.087790 | | 1 1 3 1 | 4 8 1 2 | 16 20 | 472 | -0.074732 | | 1 1 3 1 | 5 8 1 2 | 17 20 | 473 | -0.083700 | | 1 1 3 1 | 6 8 1 2 | 18 20 | 474 | 0.107590 | | 1 1 3 1 | 7 8 1 2 | 19 20 | 475 | 0.062447 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9691 Printed all single excitations greater than 0.191853 Printed all double excitations greater than 0.056503 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= 0.322221 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.232336 6.322188 2 0.308798 8.402826 3 0.322216 8.767944 Converged root to diff. 0.000005 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 3 -106.831590053400646 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.3222 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.0505 % Double Excitation Contribution : 8.9495 % ||T1||/||T2|| : 3.1896 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 | 13 | | 0.871976 | | 1 3 | 2 1 | 14 | | 0.324260 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 7 1 2 | 1 19 | 433 | -0.073992 | | 3 1 1 1 | 2 7 1 2 | 2 19 | 434 | -0.087209 | | 3 1 1 1 | 3 7 1 2 | 3 19 | 435 | 0.098349 | | 3 1 1 1 | 1 7 2 2 | 6 19 | 438 | -0.080736 | | 3 1 1 1 | 2 7 2 2 | 7 19 | 439 | -0.097264 | | 3 1 1 1 | 3 7 2 2 | 8 19 | 440 | 0.114791 | | 3 1 1 1 | 4 7 2 2 | 9 19 | 441 | 0.062230 | | 1 1 3 1 | 4 6 1 2 | 16 18 | 424 | -0.078517 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9630 Printed all single excitations greater than 0.190841 Printed all double excitations greater than 0.059831 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.4028 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.5359 % Double Excitation Contribution : 8.4641 % ||T1||/||T2|| : 3.2886 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 | | 0.871928 | | 3 1 | 2 2 | 7 | | 0.369907 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 3 9 1 1 | 3 9 | 195 | -0.073163 | | 3 1 1 1 | 4 9 1 1 | 4 9 | 196 | -0.083349 | | 3 1 1 1 | 5 9 1 1 | 5 9 | 197 | 0.097942 | | 3 1 1 1 | 3 9 2 1 | 8 9 | 200 | -0.077358 | | 3 1 1 1 | 4 9 2 1 | 9 9 | 201 | -0.085818 | | 3 1 1 1 | 5 9 2 1 | 10 9 | 202 | 0.100073 | | 1 1 3 1 | 6 8 1 1 | 18 8 | 186 | -0.086891 | | 1 1 3 1 | 10 8 1 1 | 22 8 | 190 | 0.069874 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9771 Printed all single excitations greater than 0.191349 Printed all double excitations greater than 0.058186 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.7679 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.0136 % Double Excitation Contribution : 7.9864 % ||T1||/||T2|| : 3.3943 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 | 13 | | -0.284118 | | 1 3 | 2 1 | 14 | | 0.853201 | | 1 3 | 3 1 | 15 | | 0.284008 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 8 1 2 | 2 20 | 458 | -0.065393 | | 4 1 2 1 | 1 8 1 2 | 11 20 | 467 | -0.065915 | | 4 1 2 1 | 2 8 1 2 | 12 20 | 468 | -0.072928 | | 1 1 3 1 | 1 8 1 2 | 13 20 | 469 | 0.087819 | | 1 1 3 1 | 4 8 1 2 | 16 20 | 472 | -0.074767 | | 1 1 3 1 | 5 8 1 2 | 17 20 | 473 | -0.083737 | | 1 1 3 1 | 6 8 1 2 | 18 20 | 474 | 0.107612 | | 1 1 3 1 | 7 8 1 2 | 19 20 | 475 | 0.062444 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9691 Printed all single excitations greater than 0.191847 Printed all double excitations greater than 0.056520 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= 0.308798 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.232374 6.323220 2 0.308831 8.403706 Converged root to diff. -0.000032 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -106.844975542850165 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.3232 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.1002 % Double Excitation Contribution : 8.8998 % ||T1||/||T2|| : 3.1994 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 | 13 | | 0.872227 | | 1 3 | 2 1 | 14 | | 0.324341 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 7 1 2 | 1 19 | 433 | -0.073565 | | 3 1 1 1 | 2 7 1 2 | 2 19 | 434 | -0.086816 | | 3 1 1 1 | 3 7 1 2 | 3 19 | 435 | 0.098067 | | 3 1 1 1 | 1 7 2 2 | 6 19 | 438 | -0.080371 | | 3 1 1 1 | 2 7 2 2 | 7 19 | 439 | -0.096922 | | 3 1 1 1 | 3 7 2 2 | 8 19 | 440 | 0.114531 | | 3 1 1 1 | 4 7 2 2 | 9 19 | 441 | 0.062258 | | 1 1 3 1 | 4 6 1 2 | 16 18 | 424 | -0.078206 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9631 Printed all single excitations greater than 0.190893 Printed all double excitations greater than 0.059665 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.4037 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.5824 % Double Excitation Contribution : 8.4176 % ||T1||/||T2|| : 3.2985 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 | | 0.872184 | | 3 1 | 2 2 | 7 | | 0.369931 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 3 9 1 1 | 3 9 | 195 | -0.072754 | | 3 1 1 1 | 4 9 1 1 | 4 9 | 196 | -0.082972 | | 3 1 1 1 | 5 9 1 1 | 5 9 | 197 | 0.097670 | | 3 1 1 1 | 3 9 2 1 | 8 9 | 200 | -0.076974 | | 3 1 1 1 | 4 9 2 1 | 9 9 | 201 | -0.085450 | | 3 1 1 1 | 5 9 2 1 | 10 9 | 202 | 0.099803 | | 1 1 3 1 | 6 8 1 1 | 18 8 | 186 | -0.086607 | | 1 1 3 1 | 10 8 1 1 | 22 8 | 190 | 0.069887 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9772 Printed all single excitations greater than 0.191397 Printed all double excitations greater than 0.058026 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.232374 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.232587 6.329011 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.232587 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.232587 6.329005 Converged root to diff. 0.000000 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 1 -106.921219401239483 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.3290 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.3621 % Double Excitation Contribution : 8.6379 % ||T1||/||T2|| : 3.2522 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 | 13 | | 0.873460 | | 1 3 | 2 1 | 14 | | 0.324961 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 7 1 2 | 1 19 | 433 | -0.071214 | | 3 1 1 1 | 2 7 1 2 | 2 19 | 434 | -0.084633 | | 3 1 1 1 | 3 7 1 2 | 3 19 | 435 | 0.096481 | | 3 1 1 1 | 1 7 2 2 | 6 19 | 438 | -0.078463 | | 3 1 1 1 | 2 7 2 2 | 7 19 | 439 | -0.095129 | | 3 1 1 1 | 3 7 2 2 | 8 19 | 440 | 0.113160 | | 3 1 1 1 | 4 7 2 2 | 9 19 | 441 | 0.062406 | | 1 1 3 1 | 4 6 1 2 | 16 18 | 424 | -0.076579 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9632 Printed all single excitations greater than 0.191167 Printed all double excitations greater than 0.058781 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 2328 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= 0.315888 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2307967618 6.2802993591 2 0.3070062553 8.3540651676 3 0.3180663565 8.6550258305 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -106.923009296952984 @@ 3 2 -106.846799803438159 @@ 3 3 -106.835739702244808 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.2803 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8286 % Double Excitation Contribution (+/-): 0.9085 % / 2.2629 % ||T1||/||T2|| : 5.5256 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 | 13 | | 0.888970 | | 1 3 | 2 1 | 14 | | 0.354390 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 7 1 2 | 1 19 | (-) 433 | 0.037762 | | 3 1 1 1 | 2 7 1 2 | 2 19 | (-) 434 | 0.044523 | | 3 1 1 1 | 3 7 1 2 | 3 19 | (-) 435 | -0.050110 | | 3 1 1 1 | 1 7 2 2 | 6 19 | (-) 438 | 0.039372 | | 3 1 1 1 | 2 7 2 2 | 7 19 | (-) 439 | 0.047604 | | 3 1 1 1 | 3 7 2 2 | 8 19 | (-) 440 | -0.057469 | | 1 1 3 1 | 4 6 1 2 | 16 18 | (-) 424 | 0.039705 | | 3 1 2 2 | 5 10 1 1 | 9 20 | (+) 1091 | -0.044295 | | 2 1 3 2 | 4 8 1 1 | 13 18 | (+) 1067 | 0.040280 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9665 Printed all single excitations greater than 0.196803 Printed all double excitations greater than 0.035617 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.3541 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8921 % Double Excitation Contribution (+/-): 0.9955 % / 2.1124 % ||T1||/||T2|| : 5.5835 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 | | 0.887437 | | 3 1 | 2 2 | 7 | | 0.395772 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 3 9 1 1 | 3 9 | (-) 195 | 0.037074 | | 3 1 1 1 | 4 9 1 1 | 4 9 | (-) 196 | 0.042268 | | 3 1 1 1 | 5 9 1 1 | 5 9 | (-) 197 | -0.049759 | | 3 1 1 1 | 4 9 2 1 | 9 9 | (-) 201 | 0.041470 | | 3 1 1 1 | 5 9 2 1 | 10 9 | (+) 202 | 0.041804 | | 3 1 1 1 | 5 9 2 1 | 10 9 | (-) 202 | -0.049829 | | 1 1 3 1 | 6 8 1 1 | 18 8 | (-) 186 | 0.043902 | | 1 1 3 1 | 10 8 1 1 | 22 8 | (-) 190 | -0.035720 | | 3 2 2 1 | 1 3 1 2 | 5 8 | (+) 919 | 0.039485 | | 3 2 2 1 | 2 3 1 2 | 6 8 | (+) 920 | -0.044108 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9811 Printed all single excitations greater than 0.196868 Printed all double excitations greater than 0.035259 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.6550 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.2308 % Double Excitation Contribution (+/-): 0.7668 % / 2.0024 % ||T1||/||T2|| : 5.9255 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 | 13 | | -0.315553 | | 1 3 | 2 1 | 14 | | 0.856767 | | 1 3 | 3 1 | 15 | | 0.302222 | +-----------------------------------------------------------------------------+ | 4 1 2 1 | 2 8 1 2 | 12 20 | (-) 468 | 0.036404 | | 1 1 3 1 | 1 8 1 2 | 13 20 | (-) 469 | -0.044351 | | 1 1 3 1 | 4 8 1 2 | 16 20 | (-) 472 | 0.034919 | | 1 1 3 1 | 5 8 1 2 | 17 20 | (-) 473 | 0.041308 | | 1 1 3 1 | 6 8 1 2 | 18 20 | (-) 474 | -0.050765 | | 2 1 3 2 | 1 10 1 1 | 10 20 | (+) 1092 | -0.036735 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9670 Printed all single excitations greater than 0.197211 Printed all double excitations greater than 0.033282 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= 0.318066 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.230784 6.279962 2 0.306998 8.353836 3 0.318083 8.655481 Converged root to diff. -0.000017 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 3 -106.835722979731585 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.2800 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8252 % Double Excitation Contribution (+/-): 0.9094 % / 2.2654 % ||T1||/||T2|| : 5.5225 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 | 13 | | 0.888972 | | 1 3 | 2 1 | 14 | | 0.354335 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 7 1 2 | 1 19 | (-) 433 | 0.037801 | | 3 1 1 1 | 2 7 1 2 | 2 19 | (-) 434 | 0.044560 | | 3 1 1 1 | 3 7 1 2 | 3 19 | (-) 435 | -0.050135 | | 3 1 1 1 | 1 7 2 2 | 6 19 | (-) 438 | 0.039412 | | 3 1 1 1 | 2 7 2 2 | 7 19 | (-) 439 | 0.047633 | | 3 1 1 1 | 3 7 2 2 | 8 19 | (-) 440 | -0.057489 | | 1 1 3 1 | 4 6 1 2 | 16 18 | (-) 424 | 0.039728 | | 3 1 2 2 | 5 10 1 1 | 9 20 | (+) 1091 | -0.044311 | | 2 1 3 2 | 4 8 1 1 | 13 18 | (+) 1067 | 0.040311 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9665 Printed all single excitations greater than 0.196800 Printed all double excitations greater than 0.035636 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.3538 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8890 % Double Excitation Contribution (+/-): 0.9966 % / 2.1144 % ||T1||/||T2|| : 5.5807 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 | | 0.887418 | | 3 1 | 2 2 | 7 | | 0.395770 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 3 9 1 1 | 3 9 | (-) 195 | 0.037106 | | 3 1 1 1 | 4 9 1 1 | 4 9 | (-) 196 | 0.042298 | | 3 1 1 1 | 5 9 1 1 | 5 9 | (-) 197 | -0.049779 | | 3 1 1 1 | 4 9 2 1 | 9 9 | (-) 201 | 0.041505 | | 3 1 1 1 | 5 9 2 1 | 10 9 | (+) 202 | 0.041828 | | 3 1 1 1 | 5 9 2 1 | 10 9 | (-) 202 | -0.049853 | | 1 1 3 1 | 6 8 1 1 | 18 8 | (-) 186 | 0.043924 | | 1 1 3 1 | 10 8 1 1 | 22 8 | (-) 190 | -0.035727 | | 3 2 2 1 | 1 3 1 2 | 5 8 | (+) 919 | 0.039513 | | 3 2 2 1 | 2 3 1 2 | 6 8 | (+) 920 | -0.044130 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9811 Printed all single excitations greater than 0.196864 Printed all double excitations greater than 0.035276 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.6555 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.2307 % Double Excitation Contribution (+/-): 0.7669 % / 2.0024 % ||T1||/||T2|| : 5.9254 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 | 13 | | -0.315513 | | 1 3 | 2 1 | 14 | | 0.856782 | | 1 3 | 3 1 | 15 | | 0.302215 | +-----------------------------------------------------------------------------+ | 4 1 2 1 | 2 8 1 2 | 12 20 | (-) 468 | 0.036403 | | 1 1 3 1 | 1 8 1 2 | 13 20 | (-) 469 | -0.044350 | | 1 1 3 1 | 4 8 1 2 | 16 20 | (-) 472 | 0.034917 | | 1 1 3 1 | 5 8 1 2 | 17 20 | (-) 473 | 0.041308 | | 1 1 3 1 | 6 8 1 2 | 18 20 | (-) 474 | -0.050764 | | 2 1 3 2 | 1 10 1 1 | 10 20 | (+) 1092 | -0.036736 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9670 Printed all single excitations greater than 0.197211 Printed all double excitations greater than 0.033282 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= 0.306998 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.230811 6.280696 2 0.307022 8.354501 Converged root to diff. -0.000024 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -106.846783792260695 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.2807 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8423 % Double Excitation Contribution (+/-): 0.9035 % / 2.2543 % ||T1||/||T2|| : 5.5379 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 | 13 | | 0.889043 | | 1 3 | 2 1 | 14 | | 0.354380 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 7 1 2 | 1 19 | (-) 433 | 0.037616 | | 3 1 1 1 | 2 7 1 2 | 2 19 | (-) 434 | 0.044389 | | 3 1 1 1 | 3 7 1 2 | 3 19 | (-) 435 | -0.050011 | | 3 1 1 1 | 1 7 2 2 | 6 19 | (-) 438 | 0.039249 | | 3 1 1 1 | 2 7 2 2 | 7 19 | (-) 439 | 0.047480 | | 3 1 1 1 | 3 7 2 2 | 8 19 | (-) 440 | -0.057377 | | 1 1 3 1 | 4 6 1 2 | 16 18 | (-) 424 | 0.039591 | | 3 1 2 2 | 5 10 1 1 | 9 20 | (+) 1091 | -0.044181 | | 2 1 3 2 | 4 8 1 1 | 13 18 | (+) 1067 | 0.040128 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9665 Printed all single excitations greater than 0.196817 Printed all double excitations greater than 0.035540 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.3545 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9052 % Double Excitation Contribution (+/-): 0.9906 % / 2.1042 % ||T1||/||T2|| : 5.5957 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 | | 0.887516 | | 3 1 | 2 2 | 7 | | 0.395759 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 3 9 1 1 | 3 9 | (-) 195 | 0.036931 | | 3 1 1 1 | 4 9 1 1 | 4 9 | (-) 196 | 0.042135 | | 3 1 1 1 | 5 9 1 1 | 5 9 | (-) 197 | -0.049659 | | 3 1 1 1 | 4 9 2 1 | 9 9 | (-) 201 | 0.041347 | | 3 1 1 1 | 5 9 2 1 | 10 9 | (+) 202 | 0.041705 | | 3 1 1 1 | 5 9 2 1 | 10 9 | (-) 202 | -0.049738 | | 1 1 3 1 | 6 8 1 1 | 18 8 | (-) 186 | 0.043797 | | 1 1 3 1 | 10 8 1 1 | 22 8 | (-) 190 | -0.035728 | | 3 2 2 1 | 1 3 1 2 | 5 8 | (+) 919 | 0.039342 | | 3 2 2 1 | 2 3 1 2 | 6 8 | (+) 920 | -0.044009 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9811 Printed all single excitations greater than 0.196881 Printed all double excitations greater than 0.035184 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.230811 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.230970 6.285015 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.230970 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.230971 6.285051 Converged root to diff. -0.000001 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 1 -106.922834661924867 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.2851 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9525 % Double Excitation Contribution (+/-): 0.8644 % / 2.1831 % ||T1||/||T2|| : 5.6404 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 | 13 | | 0.889320 | | 1 3 | 2 1 | 14 | | 0.355149 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 7 1 2 | 1 19 | (-) 433 | 0.036426 | | 3 1 1 1 | 2 7 1 2 | 2 19 | (-) 434 | 0.043277 | | 3 1 1 1 | 3 7 1 2 | 3 19 | (-) 435 | -0.049181 | | 3 1 1 1 | 1 7 2 2 | 6 19 | (-) 438 | 0.038198 | | 3 1 1 1 | 2 7 2 2 | 7 19 | (-) 439 | 0.046474 | | 3 1 1 1 | 3 7 2 2 | 8 19 | (-) 440 | -0.056622 | | 1 1 3 1 | 4 6 1 2 | 16 18 | (-) 424 | 0.038716 | | 3 1 2 2 | 5 10 1 1 | 9 20 | (+) 1091 | -0.043292 | | 2 1 3 2 | 4 8 1 1 | 13 18 | (+) 1067 | 0.038894 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9666 Printed all single excitations greater than 0.196929 Printed all double excitations greater than 0.034914 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1066 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= 0.398701 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2974888577 8.0950836056 2 0.2990714204 8.1381473275 3 0.3988861280 10.8542436842 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -106.856317201007215 @@ 4 2 -106.854734638298282 @@ 4 3 -106.754919930757836 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.0951 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.4941 % Double Excitation Contribution : 8.5059 % ||T1||/||T2|| : 3.2797 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 | 10 | | 0.618980 | | 2 3 | 2 1 | 11 | | 0.255109 | | 3 2 | 1 1 | 5 | | 0.618979 | | 3 2 | 2 1 | 6 | | 0.255109 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 4 12 1 1 | 8 12 | 738 | -0.065243 | | 3 1 2 1 | 5 12 1 1 | 9 12 | 739 | 0.078873 | | 2 1 3 1 | 4 12 1 1 | 13 12 | 743 | -0.059897 | | 2 1 3 1 | 5 12 1 1 | 14 12 | 744 | 0.068685 | | 2 1 3 1 | 1 12 1 2 | 10 24 | 908 | -0.059897 | | 2 1 3 1 | 2 12 1 2 | 11 24 | 909 | 0.068685 | | 4 2 1 2 | 1 1 1 1 | 1 25 | 913 | -0.065243 | | 4 2 1 2 | 2 1 1 1 | 2 25 | 914 | 0.078873 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9664 Printed all single excitations greater than 0.191305 Printed all double excitations greater than 0.058330 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.1381 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.7291 % Double Excitation Contribution : 8.2709 % ||T1||/||T2|| : 3.3303 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 | 10 | | -0.620536 | | 2 3 | 2 1 | 11 | | -0.253821 | | 3 2 | 1 1 | 5 | | 0.620536 | | 3 2 | 2 1 | 6 | | 0.253821 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 4 12 1 1 | 8 12 | 738 | -0.064186 | | 3 1 2 1 | 5 12 1 1 | 9 12 | 739 | 0.078361 | | 2 1 3 1 | 4 12 1 1 | 13 12 | 743 | -0.060024 | | 2 1 3 1 | 5 12 1 1 | 14 12 | 744 | 0.068810 | | 2 1 3 1 | 1 12 1 2 | 10 24 | 908 | 0.060024 | | 2 1 3 1 | 2 12 1 2 | 11 24 | 909 | -0.068810 | | 4 2 1 2 | 1 1 1 1 | 1 25 | 913 | 0.064186 | | 4 2 1 2 | 2 1 1 1 | 2 25 | 914 | -0.078361 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9676 Printed all single excitations greater than 0.191551 Printed all double excitations greater than 0.057518 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.8542 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.6173 % Double Excitation Contribution : 8.3827 % ||T1||/||T2|| : 3.3059 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 | 10 | | -0.263369 | | 2 3 | 2 1 | 11 | | 0.617060 | | 3 2 | 1 1 | 5 | | -0.263365 | | 3 2 | 2 1 | 6 | | 0.617050 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 3 1 2 | 1 15 | 773 | 0.077379 | | 3 1 2 1 | 1 3 1 2 | 5 15 | 777 | -0.062917 | | 3 1 2 1 | 2 3 1 2 | 6 15 | 778 | 0.067507 | | 2 1 3 1 | 5 2 1 2 | 14 14 | 772 | -0.066350 | | 4 2 1 2 | 2 3 1 1 | 2 27 | 942 | -0.062918 | | 4 2 1 2 | 1 3 2 1 | 3 27 | 943 | 0.067508 | | 3 2 2 2 | 3 3 1 1 | 7 27 | 947 | -0.066351 | | 3 2 2 2 | 4 3 1 1 | 8 27 | 948 | 0.077380 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9685 Printed all single excitations greater than 0.191434 Printed all double excitations greater than 0.057906 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= 0.398886 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.297489 8.095076 2 0.299071 8.138141 3 0.398886 10.854240 Converged root to diff. 0.000000 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -106.754920061597744 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.0951 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.4941 % Double Excitation Contribution : 8.5059 % ||T1||/||T2|| : 3.2797 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 | 10 | | 0.618979 | | 2 3 | 2 1 | 11 | | 0.255109 | | 3 2 | 1 1 | 5 | | 0.618979 | | 3 2 | 2 1 | 6 | | 0.255109 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 4 12 1 1 | 8 12 | 738 | -0.065243 | | 3 1 2 1 | 5 12 1 1 | 9 12 | 739 | 0.078873 | | 2 1 3 1 | 4 12 1 1 | 13 12 | 743 | -0.059897 | | 2 1 3 1 | 5 12 1 1 | 14 12 | 744 | 0.068685 | | 2 1 3 1 | 1 12 1 2 | 10 24 | 908 | -0.059897 | | 2 1 3 1 | 2 12 1 2 | 11 24 | 909 | 0.068685 | | 4 2 1 2 | 1 1 1 1 | 1 25 | 913 | -0.065243 | | 4 2 1 2 | 2 1 1 1 | 2 25 | 914 | 0.078873 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9664 Printed all single excitations greater than 0.191305 Printed all double excitations greater than 0.058330 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.1381 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.7291 % Double Excitation Contribution : 8.2709 % ||T1||/||T2|| : 3.3303 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 | 10 | | -0.620536 | | 2 3 | 2 1 | 11 | | -0.253821 | | 3 2 | 1 1 | 5 | | 0.620536 | | 3 2 | 2 1 | 6 | | 0.253821 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 4 12 1 1 | 8 12 | 738 | -0.064186 | | 3 1 2 1 | 5 12 1 1 | 9 12 | 739 | 0.078361 | | 2 1 3 1 | 4 12 1 1 | 13 12 | 743 | -0.060024 | | 2 1 3 1 | 5 12 1 1 | 14 12 | 744 | 0.068810 | | 2 1 3 1 | 1 12 1 2 | 10 24 | 908 | 0.060024 | | 2 1 3 1 | 2 12 1 2 | 11 24 | 909 | -0.068810 | | 4 2 1 2 | 1 1 1 1 | 1 25 | 913 | 0.064186 | | 4 2 1 2 | 2 1 1 1 | 2 25 | 914 | -0.078361 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9676 Printed all single excitations greater than 0.191551 Printed all double excitations greater than 0.057518 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.8542 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.6173 % Double Excitation Contribution : 8.3827 % ||T1||/||T2|| : 3.3059 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 | 10 | | -0.263370 | | 2 3 | 2 1 | 11 | | 0.617060 | | 3 2 | 1 1 | 5 | | -0.263366 | | 3 2 | 2 1 | 6 | | 0.617050 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 3 1 2 | 1 15 | 773 | 0.077379 | | 3 1 2 1 | 1 3 1 2 | 5 15 | 777 | -0.062917 | | 3 1 2 1 | 2 3 1 2 | 6 15 | 778 | 0.067507 | | 2 1 3 1 | 5 2 1 2 | 14 14 | 772 | -0.066350 | | 4 2 1 2 | 2 3 1 1 | 2 27 | 942 | -0.062918 | | 4 2 1 2 | 1 3 2 1 | 3 27 | 943 | 0.067508 | | 3 2 2 2 | 3 3 1 1 | 7 27 | 947 | -0.066351 | | 3 2 2 2 | 4 3 1 1 | 8 27 | 948 | 0.077380 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9685 Printed all single excitations greater than 0.191434 Printed all double excitations greater than 0.057906 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= 0.299071 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.297625 8.098797 2 0.299192 8.141425 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= 0.299192 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.297625 8.098795 2 0.299192 8.141423 Converged root to diff. 0.000000 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -106.854614271118393 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.0988 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.7757 % Double Excitation Contribution : 8.2243 % ||T1||/||T2|| : 3.3405 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 | 10 | | 0.620028 | | 2 3 | 2 1 | 11 | | 0.255283 | | 3 2 | 1 1 | 5 | | 0.620028 | | 3 2 | 2 1 | 6 | | 0.255283 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 4 12 1 1 | 8 12 | 738 | -0.063708 | | 3 1 2 1 | 5 12 1 1 | 9 12 | 739 | 0.077731 | | 2 1 3 1 | 4 12 1 1 | 13 12 | 743 | -0.058159 | | 2 1 3 1 | 5 12 1 1 | 14 12 | 744 | 0.067428 | | 2 1 3 1 | 1 12 1 2 | 10 24 | 908 | -0.058159 | | 2 1 3 1 | 2 12 1 2 | 11 24 | 909 | 0.067428 | | 4 2 1 2 | 1 1 1 1 | 1 25 | 913 | -0.063708 | | 4 2 1 2 | 2 1 1 1 | 2 25 | 914 | 0.077731 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9671 Printed all single excitations greater than 0.191599 Printed all double excitations greater than 0.057356 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.1414 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.0203 % Double Excitation Contribution : 7.9797 % ||T1||/||T2|| : 3.3959 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 | 10 | | -0.621579 | | 2 3 | 2 1 | 11 | | -0.254065 | | 3 2 | 1 1 | 5 | | 0.621579 | | 3 2 | 2 1 | 6 | | 0.254065 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 4 12 1 1 | 8 12 | 738 | -0.062589 | | 3 1 2 1 | 5 12 1 1 | 9 12 | 739 | 0.077210 | | 2 1 3 1 | 4 12 1 1 | 13 12 | 743 | -0.058246 | | 2 1 3 1 | 5 12 1 1 | 14 12 | 744 | 0.067527 | | 2 1 3 1 | 1 12 1 2 | 10 24 | 908 | 0.058246 | | 2 1 3 1 | 2 12 1 2 | 11 24 | 909 | -0.067527 | | 4 2 1 2 | 1 1 1 1 | 1 25 | 913 | 0.062589 | | 4 2 1 2 | 2 1 1 1 | 2 25 | 914 | -0.077210 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9682 Printed all single excitations greater than 0.191854 Printed all double excitations greater than 0.056497 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.297625 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.297627 8.098832 Converged root to diff. -0.000001 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -106.856179455467824 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.0988 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.7757 % Double Excitation Contribution : 8.2243 % ||T1||/||T2|| : 3.3405 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 | 10 | | 0.620028 | | 2 3 | 2 1 | 11 | | 0.255283 | | 3 2 | 1 1 | 5 | | 0.620028 | | 3 2 | 2 1 | 6 | | 0.255283 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 4 12 1 1 | 8 12 | 738 | -0.063708 | | 3 1 2 1 | 5 12 1 1 | 9 12 | 739 | 0.077731 | | 2 1 3 1 | 4 12 1 1 | 13 12 | 743 | -0.058159 | | 2 1 3 1 | 5 12 1 1 | 14 12 | 744 | 0.067428 | | 2 1 3 1 | 1 12 1 2 | 10 24 | 908 | -0.058159 | | 2 1 3 1 | 2 12 1 2 | 11 24 | 909 | 0.067428 | | 4 2 1 2 | 1 1 1 1 | 1 25 | 913 | -0.063708 | | 4 2 1 2 | 2 1 1 1 | 2 25 | 914 | 0.077731 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9671 Printed all single excitations greater than 0.191599 Printed all double excitations greater than 0.057356 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 2118 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= 0.396514 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2949144341 8.0250299750 2 0.2986599257 8.1269499867 3 0.3972003088 10.8083702121 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -106.858891624641970 @@ 4 2 -106.855146133017016 @@ 4 3 -106.756605749890525 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.0250 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.3304 % Double Excitation Contribution (+/-): 0.5983 % / 2.0713 % ||T1||/||T2|| : 6.0381 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 | 10 | | 0.630640 | | 2 3 | 2 1 | 11 | | 0.274623 | | 3 2 | 1 1 | 5 | | 0.630640 | | 3 2 | 2 1 | 6 | | 0.274623 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 5 12 1 1 | 9 12 | (-) 739 | -0.039695 | | 2 1 3 1 | 5 12 1 1 | 14 12 | (-) 744 | -0.034168 | | 2 1 3 1 | 2 12 1 2 | 11 24 | (-) 909 | -0.034168 | | 4 2 1 2 | 2 1 1 1 | 2 25 | (-) 914 | -0.039695 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9756 Printed all single excitations greater than 0.197312 Printed all double excitations greater than 0.032678 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.1269 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.2034 % Double Excitation Contribution (+/-): 0.6324 % / 2.1641 % ||T1||/||T2|| : 5.8956 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 | 10 | | 0.637925 | | 2 3 | 2 1 | 11 | | 0.262698 | | 3 2 | 1 1 | 5 | | -0.637925 | | 3 2 | 2 1 | 6 | | -0.262698 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 4 12 1 1 | 8 12 | (-) 738 | -0.033603 | | 3 1 2 1 | 5 12 1 1 | 9 12 | (-) 739 | 0.040650 | | 2 1 3 1 | 5 12 1 1 | 14 12 | (-) 744 | 0.034708 | | 2 1 3 1 | 2 12 1 2 | 11 24 | (-) 909 | -0.034708 | | 4 2 1 2 | 1 1 1 1 | 1 25 | (-) 913 | 0.033603 | | 4 2 1 2 | 2 1 1 1 | 2 25 | (-) 914 | -0.040650 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9797 Printed all single excitations greater than 0.197184 Printed all double excitations greater than 0.033446 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.8084 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.0716 % Double Excitation Contribution (+/-): 0.7961 % / 2.1324 % ||T1||/||T2|| : 5.7574 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 | 10 | | -0.284765 | | 2 3 | 2 1 | 11 | | 0.626790 | | 3 2 | 1 1 | 5 | | -0.284765 | | 3 2 | 2 1 | 6 | | 0.626792 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 3 1 2 | 1 15 | (-) 773 | -0.038552 | | 2 1 3 1 | 4 12 1 1 | 13 12 | (+) 743 | 0.035579 | | 4 2 1 2 | 1 3 1 1 | 1 27 | (+) 941 | -0.035579 | | 3 2 2 2 | 4 3 1 1 | 8 27 | (-) 948 | -0.038552 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9764 Printed all single excitations greater than 0.197050 Printed all double excitations greater than 0.034225 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= 0.397200 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.294920 8.025177 2 0.298665 8.127096 3 0.397206 10.808520 Converged root to diff. -0.000005 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -106.756600252975716 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.0252 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.3304 % Double Excitation Contribution (+/-): 0.5983 % / 2.0713 % ||T1||/||T2|| : 6.0381 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 | 10 | | 0.630637 | | 2 3 | 2 1 | 11 | | 0.274628 | | 3 2 | 1 1 | 5 | | 0.630637 | | 3 2 | 2 1 | 6 | | 0.274628 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 5 12 1 1 | 9 12 | (-) 739 | -0.039695 | | 2 1 3 1 | 5 12 1 1 | 14 12 | (-) 744 | -0.034168 | | 2 1 3 1 | 2 12 1 2 | 11 24 | (-) 909 | -0.034168 | | 4 2 1 2 | 2 1 1 1 | 2 25 | (-) 914 | -0.039695 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9756 Printed all single excitations greater than 0.197312 Printed all double excitations greater than 0.032678 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.1271 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.2034 % Double Excitation Contribution (+/-): 0.6324 % / 2.1641 % ||T1||/||T2|| : 5.8956 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 | 10 | | 0.637925 | | 2 3 | 2 1 | 11 | | 0.262698 | | 3 2 | 1 1 | 5 | | -0.637925 | | 3 2 | 2 1 | 6 | | -0.262698 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 4 12 1 1 | 8 12 | (-) 738 | -0.033603 | | 3 1 2 1 | 5 12 1 1 | 9 12 | (-) 739 | 0.040650 | | 2 1 3 1 | 5 12 1 1 | 14 12 | (-) 744 | 0.034708 | | 2 1 3 1 | 2 12 1 2 | 11 24 | (-) 909 | -0.034708 | | 4 2 1 2 | 1 1 1 1 | 1 25 | (-) 913 | 0.033603 | | 4 2 1 2 | 2 1 1 1 | 2 25 | (-) 914 | -0.040650 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9797 Printed all single excitations greater than 0.197184 Printed all double excitations greater than 0.033446 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.8085 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.0715 % Double Excitation Contribution (+/-): 0.7961 % / 2.1324 % ||T1||/||T2|| : 5.7574 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 | 10 | | -0.284771 | | 2 3 | 2 1 | 11 | | 0.626787 | | 3 2 | 1 1 | 5 | | -0.284772 | | 3 2 | 2 1 | 6 | | 0.626789 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 3 1 2 | 1 15 | (-) 773 | -0.038552 | | 2 1 3 1 | 4 12 1 1 | 13 12 | (+) 743 | 0.035579 | | 4 2 1 2 | 1 3 1 1 | 1 27 | (+) 941 | -0.035579 | | 3 2 2 2 | 4 3 1 1 | 8 27 | (-) 948 | -0.038552 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9764 Printed all single excitations greater than 0.197050 Printed all double excitations greater than 0.034225 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= 0.298665 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.294971 8.026563 2 0.298766 8.129846 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= 0.298766 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.294971 8.026583 2 0.298767 8.129866 Converged root to diff. -0.000001 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -106.855038986210758 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.0266 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4332 % Double Excitation Contribution (+/-): 0.5736 % / 1.9931 % ||T1||/||T2|| : 6.1611 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 | 10 | | 0.631027 | | 2 3 | 2 1 | 11 | | 0.274641 | | 3 2 | 1 1 | 5 | | 0.631027 | | 3 2 | 2 1 | 6 | | 0.274641 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 5 12 1 1 | 9 12 | (-) 739 | -0.039079 | | 2 1 3 1 | 5 12 1 1 | 14 12 | (-) 744 | -0.033497 | | 2 1 3 1 | 2 12 1 2 | 11 24 | (-) 909 | -0.033497 | | 4 2 1 2 | 2 1 1 1 | 2 25 | (-) 914 | -0.039079 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9760 Printed all single excitations greater than 0.197417 Printed all double excitations greater than 0.032042 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.1299 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.3083 % Double Excitation Contribution (+/-): 0.6058 % / 2.0859 % ||T1||/||T2|| : 6.0126 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 | 10 | | 0.638381 | | 2 3 | 2 1 | 11 | | 0.262573 | | 3 2 | 1 1 | 5 | | -0.638381 | | 3 2 | 2 1 | 6 | | -0.262573 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 5 12 1 1 | 9 12 | (-) 739 | 0.040030 | | 2 1 3 1 | 5 12 1 1 | 14 12 | (-) 744 | 0.034045 | | 2 1 3 1 | 2 12 1 2 | 11 24 | (-) 909 | -0.034045 | | 4 2 1 2 | 2 1 1 1 | 2 25 | (-) 914 | -0.040030 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9790 Printed all single excitations greater than 0.197290 Printed all double excitations greater than 0.032813 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.294971 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.294992 8.027146 Converged root to diff. -0.000021 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -106.858813860571573 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.0271 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4373 % Double Excitation Contribution (+/-): 0.5726 % / 1.9901 % ||T1||/||T2|| : 6.1661 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 | 10 | | 0.631017 | | 2 3 | 2 1 | 11 | | 0.274689 | | 3 2 | 1 1 | 5 | | 0.631017 | | 3 2 | 2 1 | 6 | | 0.274689 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 5 12 1 1 | 9 12 | (-) 739 | -0.039057 | | 2 1 3 1 | 5 12 1 1 | 14 12 | (-) 744 | -0.033472 | | 2 1 3 1 | 2 12 1 2 | 11 24 | (-) 909 | -0.033472 | | 4 2 1 2 | 2 1 1 1 | 2 25 | (-) 914 | -0.039057 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9760 Printed all single excitations greater than 0.197421 Printed all double excitations greater than 0.032017 ******************************************************************************* ******************************************************************************* * * * * * SUMMARY OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* Total SCF energy: -106.9414955533 Total MP2 energy: -107.1502797687 Total CC2 energy: -107.1543785239 +=============================================================================+ | sym. | Exci. | CC2 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.2050002 | 5.57834 | 44992.338 | 92.11 | | ^1A1 | 2 | 0.2692754 | 7.32736 | 59099.118 | 93.04 | | ^1A1 | 3 | 0.2767711 | 7.53133 | 60744.237 | 91.57 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.2039697 | 5.55030 | 44766.168 | 96.80 | | ^3A1 | 2 | 0.2632186 | 7.16254 | 57769.803 | 97.65 | | ^3A1 | 3 | 0.2676381 | 7.28280 | 58739.773 | 97.48 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.2008991 | 5.46674 | 44092.262 | 92.05 | | ^1B1 | 2 | 0.2746622 | 7.47394 | 60281.394 | 92.36 | | ^1B1 | 3 | 0.2917653 | 7.93934 | 64035.073 | 92.79 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.2004398 | 5.45425 | 43991.456 | 97.16 | | ^3B1 | 2 | 0.2734826 | 7.44184 | 60022.496 | 97.08 | | ^3B1 | 3 | 0.2881986 | 7.84228 | 63252.280 | 97.40 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.2008991 | 5.46674 | 44092.262 | 92.05 | | ^1B2 | 2 | 0.2746622 | 7.47394 | 60281.394 | 92.36 | | ^1B2 | 3 | 0.2917653 | 7.93934 | 64035.073 | 92.79 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.2004398 | 5.45425 | 43991.456 | 97.16 | | ^3B2 | 2 | 0.2734826 | 7.44184 | 60022.496 | 97.08 | | ^3B2 | 3 | 0.2881986 | 7.84228 | 63252.280 | 97.40 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.2692763 | 7.32738 | 59099.312 | 92.31 | | ^1A2 | 2 | 0.2708107 | 7.36913 | 59436.081 | 92.67 | | ^1A2 | 3 | 0.3696872 | 10.05970 | 81136.958 | 92.46 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.2676383 | 7.28281 | 58739.823 | 97.48 | | ^3A2 | 2 | 0.2702615 | 7.35419 | 59315.541 | 97.33 | | ^3A2 | 3 | 0.3681371 | 10.01752 | 80796.755 | 97.33 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -106.9493783482 2 ^1A1 -106.8851031283 3 ^1A1 -106.8776074114 1 ^3A1 -106.9504088514 2 ^3A1 -106.8911599314 3 ^3A1 -106.8867404246 1 ^1B1 -106.9534793941 2 ^1B1 -106.8797162805 3 ^1B1 -106.8626132613 1 ^3B1 -106.9539386994 2 ^3B1 -106.8808959065 3 ^3B1 -106.8661799276 1 ^1B2 -106.9534793941 2 ^1B2 -106.8797162805 3 ^1B2 -106.8626132613 1 ^3B2 -106.9539386994 2 ^3B2 -106.8808959065 3 ^3B2 -106.8661799276 1 ^1A2 -106.8851022426 2 ^1A2 -106.8835678113 3 ^1A2 -106.7846913402 1 ^3A2 -106.8867401951 2 ^3A2 -106.8841170328 3 ^3A2 -106.7862414163 Total SCF energy: -106.9414955533 Total RSTAR energy: -107.1543785239 Total CCSD energy: -107.1502157667 +=============================================================================+ | sym. | Exci. | CCSD Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.2453613 | 6.67662 | 53850.581 | 95.48 | | ^1A1 | 2 | 0.2967855 | 8.07594 | 65136.890 | 95.43 | | ^1A1 | 3 | 0.3160067 | 8.59898 | 69355.445 | 95.21 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.2429089 | 6.60989 | 53312.337 | 98.38 | | ^3A1 | 2 | 0.2867641 | 7.80325 | 62937.442 | 98.68 | | ^3A1 | 3 | 0.2931765 | 7.97774 | 64344.801 | 98.58 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.2334864 | 6.35349 | 51244.350 | 95.18 | | ^1B1 | 2 | 0.3098676 | 8.43193 | 68008.072 | 95.49 | | ^1B1 | 3 | 0.3205481 | 8.72256 | 70352.167 | 95.44 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.2309310 | 6.28395 | 50683.504 | 98.44 | | ^3B1 | 2 | 0.3073159 | 8.36249 | 67448.043 | 98.48 | | ^3B1 | 3 | 0.3158880 | 8.59575 | 69329.409 | 98.53 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.2334864 | 6.35349 | 51244.350 | 95.18 | | ^1B2 | 2 | 0.3098676 | 8.43193 | 68008.072 | 95.49 | | ^1B2 | 3 | 0.3205481 | 8.72256 | 70352.167 | 95.44 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.2309310 | 6.28395 | 50683.504 | 98.44 | | ^3B2 | 2 | 0.3073159 | 8.36249 | 67448.043 | 98.48 | | ^3B2 | 3 | 0.3158880 | 8.59575 | 69329.409 | 98.53 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.2967857 | 8.07595 | 65136.921 | 95.10 | | ^1A2 | 2 | 0.2981693 | 8.11360 | 65440.605 | 95.39 | | ^1A2 | 3 | 0.3987006 | 10.84919 | 87504.664 | 95.20 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.2931713 | 7.97760 | 64343.665 | 98.58 | | ^3A2 | 2 | 0.2975568 | 8.09693 | 65306.169 | 98.49 | | ^3A2 | 3 | 0.3965142 | 10.78970 | 87024.813 | 98.48 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -106.9048544658 2 ^1A1 -106.8534302561 3 ^1A1 -106.8342091044 1 ^3A1 -106.9073068862 2 ^3A1 -106.8634516788 3 ^3A1 -106.8570392772 1 ^1B1 -106.9167293244 2 ^1B1 -106.8403481865 3 ^1B1 -106.8296677031 1 ^3B1 -106.9192847283 2 ^3B1 -106.8428998668 3 ^3B1 -106.8343277334 1 ^1B2 -106.9167293244 2 ^1B2 -106.8403481865 3 ^1B2 -106.8296677031 1 ^3B2 -106.9192847283 2 ^3B2 -106.8428998668 3 ^3B2 -106.8343277334 1 ^1A2 -106.8534301136 2 ^1A2 -106.8520464305 3 ^1A2 -106.7515151797 1 ^3A2 -106.8570444549 2 ^3A2 -106.8526589634 3 ^3A2 -106.7537015395 Total SCF energy: -106.9414955533 Total RSTAR energy: -107.1502157667 Total CC3 energy: -107.1538060587 +=============================================================================+ | sym. | Exci. | CC3 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.2421336 | 6.58879 | 53142.191 | 91.10 | | ^1A1 | 2 | 0.2976244 | 8.09877 | 65321.013 | 92.46 | | ^1A1 | 3 | 0.3131756 | 8.52194 | 68734.091 | 90.59 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.2403693 | 6.54078 | 52754.952 | 96.39 | | ^3A1 | 2 | 0.2894550 | 7.87647 | 63528.021 | 97.62 | | ^3A1 | 3 | 0.2949986 | 8.02732 | 64744.700 | 97.44 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.2325867 | 6.32900 | 51046.870 | 91.36 | | ^1B1 | 2 | 0.3088305 | 8.40371 | 67780.463 | 91.58 | | ^1B1 | 3 | 0.3222160 | 8.76794 | 70718.238 | 92.01 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.2309714 | 6.28505 | 50692.362 | 96.95 | | ^3B1 | 2 | 0.3070223 | 8.35450 | 67383.598 | 96.91 | | ^3B1 | 3 | 0.3180831 | 8.65548 | 69811.166 | 97.23 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.2325867 | 6.32900 | 51046.870 | 91.36 | | ^1B2 | 2 | 0.3088305 | 8.40371 | 67780.463 | 91.58 | | ^1B2 | 3 | 0.3222160 | 8.76794 | 70718.238 | 92.01 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.2309714 | 6.28505 | 50692.362 | 96.95 | | ^3B2 | 2 | 0.3070223 | 8.35450 | 67383.598 | 96.91 | | ^3B2 | 3 | 0.3180831 | 8.65548 | 69811.166 | 97.23 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.2976266 | 8.09883 | 65321.488 | 91.78 | | ^1A2 | 2 | 0.2991918 | 8.14142 | 65665.007 | 92.02 | | ^1A2 | 3 | 0.3988860 | 10.85424 | 87545.356 | 91.62 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.2949922 | 8.02715 | 64743.303 | 97.44 | | ^3A2 | 2 | 0.2987671 | 8.12987 | 65571.793 | 97.31 | | ^3A2 | 3 | 0.3972058 | 10.80852 | 87176.597 | 97.07 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -106.9116724165 2 ^1A1 -106.8561816228 3 ^1A1 -106.8406304946 1 ^3A1 -106.9134368070 2 ^3A1 -106.8643510936 3 ^3A1 -106.8588074953 1 ^1B1 -106.9212194012 2 ^1B1 -106.8449755429 3 ^1B1 -106.8315900534 1 ^3B1 -106.9228346619 2 ^3B1 -106.8467837923 3 ^3B1 -106.8357229797 1 ^1B2 -106.9212194012 2 ^1B2 -106.8449755429 3 ^1B2 -106.8315900534 1 ^3B2 -106.9228346619 2 ^3B2 -106.8467837923 3 ^3B2 -106.8357229797 1 ^1A2 -106.8561794555 2 ^1A2 -106.8546142711 3 ^1A2 -106.7549200616 1 ^3A2 -106.8588138606 2 ^3A2 -106.8550389862 3 ^3A2 -106.7566002530 1 a.u. = 27.21138 eV. 1 a.u. = 219474.62934 cm-1. ******************************************************************************* ******************************************************************************* * * * * * END OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* CPU and wall time for CC : 581.492 94.663 Date and time (Linux) : Wed Oct 9 16:47:47 2019 Host name : nazare065.cluster .-------------------------------------. | End of Coupled Cluster Section (CC) | `-------------------------------------' Total CPU time used in DALTON: 9 minutes 42 seconds Total wall time used in DALTON: 1 minute 35 seconds Date and time (Linux) : Wed Oct 9 16:47:47 2019 Host name : nazare065.cluster