************************************************************************ *************** 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 17:25:59 2019 Host name : nazare070.cluster * Work memory size : 6400000000 = 47.684 gigabytes. * Directories for basis set searches: 1) /home/CEISAM/jacquemin-d/TITOU/LIH/TZ-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 1 0 *CCEXCI .NCCEXCI 3 3 3 3 3 3 3 3 **END OF DALTON INPUT Content of the .mol file ---------------------------- BASIS cc-pVTZ CO/Scan Dalton Run w/o symmetry AtomTypes=2 Charge=0 Cartesian Charge=3.0 Atoms=1 Li 0.0000000 0.0000000000 0.000 Charge=1.0 Atoms=1 H 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-pVTZ" Atomic type no. 2 -------------------- Nuclear charge: 1.00000 Number of symmetry independent centers: 1 Number of basis sets to read; 2 Basis set file used for this atomic type with Z = 1 : "/home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis/cc-pVTZ" SYMADD: Requested addition of symmetry -------------------------------------- Symmetry test threshold: 5.00E-06 @ The molecule is centered at center of mass and rotated @ so principal axes of inertia are along coordinate axes. Symmetry class found: C(oo,v) Symmetry Independent Centres ---------------------------- 3 : 0.00000000 0.00000000 -0.35169115 Isotope 1 1 : 0.00000000 0.00000000 2.44830885 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 H 1.007825 Total mass: 8.023830 amu Natural abundance: 92.486 % Center-of-mass coordinates (a.u.): 0.000000 0.000000 0.000000 Atoms and basis sets -------------------- Number of atom types : 2 Total number of atoms: 2 Basis set used is "cc-pVTZ" from the basis set library. label atoms charge prim cont basis ---------------------------------------------------------------------- Li 1 3.0000 48 35 [11s5p2d1f|4s3p2d1f] H 1 1.0000 17 15 [5s2p1d|3s2p1d] ---------------------------------------------------------------------- total: 2 4.0000 65 50 ---------------------------------------------------------------------- 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 -0.3516911500 H : 4 x 0.0000000000 5 y 0.0000000000 6 z 2.4483088500 Symmetry Coordinates -------------------- Number of coordinates in each symmetry: 2 2 2 0 Symmetry A1 ( 1) 1 Li z 3 2 H z 6 Symmetry B1 ( 2) 3 Li x 1 4 H x 4 Symmetry B2 ( 3) 5 Li y 2 6 H y 5 Interatomic separations (in Angstrom): -------------------------------------- Li H ------ ------ Li : 0.000000 H : 1.481696 0.000000 Max interatomic separation is 1.4817 Angstrom ( 2.8000 Bohr) between atoms 2 and 1, "H " and "Li ". Min HX interatomic separation is 1.4817 Angstrom ( 2.8000 Bohr) Bond distances (Angstrom): -------------------------- atom 1 atom 2 distance ------ ------ -------- bond distance: H Li 1.481696 Principal moments of inertia (u*A**2) and principal axes -------------------------------------------------------- IA 0.000000 0.000000 0.000000 1.000000 IB 1.934691 0.000000 1.000000 0.000000 IC 1.934691 1.000000 0.000000 0.000000 Rotational constants -------------------- @ The molecule is linear. B = 261219.49 MHz ( 8.713344 cm-1) @ Nuclear repulsion energy : 1.071428571429 Hartree Symmetry Orbitals ----------------- Number of orbitals in each symmetry: 24 11 11 4 Symmetry A1 ( 1) 1 Li s 1 2 Li s 2 3 Li s 3 4 Li s 4 5 Li pz 7 6 Li pz 10 7 Li pz 13 8 Li dxx 14 9 Li dyy 17 10 Li dzz 19 11 Li dxx 20 12 Li dyy 23 13 Li dzz 25 14 Li fxxz 28 15 Li fyyz 33 16 Li fzzz 35 17 H s 36 18 H s 37 19 H s 38 20 H pz 41 21 H pz 44 22 H dxx 45 23 H dyy 48 24 H dzz 50 Symmetry B1 ( 2) 25 Li px 5 26 Li px 8 27 Li px 11 28 Li dxz 16 29 Li dxz 22 30 Li fxxx 26 31 Li fxyy 29 32 Li fxzz 31 33 H px 39 34 H px 42 35 H dxz 47 Symmetry B2 ( 3) 36 Li py 6 37 Li py 9 38 Li py 12 39 Li dyz 18 40 Li dyz 24 41 Li fxxy 27 42 Li fyyy 32 43 Li fyzz 34 44 H py 40 45 H py 43 46 H dyz 49 Symmetry A2 ( 4) 47 Li dxy 15 48 Li dxy 21 49 Li fxyz 30 50 H dxy 46 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 1.39323540 3.54125093 11.81234164 Threshold for neglecting two-electron integrals: 1.00D-12 HERMIT - Number of two-electron integrals written: 190386 ( 23.4% ) HERMIT - Megabytes written: 2.185 Time used in TWOINT is 0.30 seconds Total CPU time used in HERMIT: 0.32 seconds Total wall time used in HERMIT: 0.07 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: 4 1 1 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 -2.486334 -0.581332 -0.168115 -0.068219 Huckel EWMO eigenvalues for symmetry : 2 -0.130000 Huckel EWMO eigenvalues for symmetry : 3 -0.130000 ********************************************************************** *SIRIUS* a direct, restricted step, second order MCSCF program * ********************************************************************** Date and time (Linux) : Wed Oct 9 17:25:59 2019 Host name : nazare070.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 4 @ 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 50 | 24 11 11 4 @ Number of basis functions 50 | 24 11 11 4 ** Automatic occupation of RHF orbitals ** -- Initial occupation of symmetries is determined from extended Huckel guess. -- Initial occupation of symmetries is : @ Occupied SCF orbitals 2 | 2 0 0 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 4 electrons. Iter Total energy Error norm Delta(E) SCF occupation ----------------------------------------------------------------------------- Calculating AOSUPINT (Precalculated AO two-electron integrals are transformed to P-supermatrix elements. Threshold for discarding integrals : 1.00D-12 ) CPU time used in FORMSUP is 0.10 seconds WALL time used in FORMSUP is 0.01 seconds @ 1 -7.94187207380 6.99D-01 -7.94D+00 2 0 0 0 Virial theorem: -V/T = 1.960031 @ MULPOP Li 0.64; H -0.64; 1 Level shift: doubly occupied orbital energies shifted by -2.00D-01 ----------------------------------------------------------------------------- @ 2 -7.98149345668 1.49D-01 -3.96D-02 2 0 0 0 Virial theorem: -V/T = 1.988282 @ MULPOP Li 0.44; H -0.44; 2 Level shift: doubly occupied orbital energies shifted by -5.00D-02 ----------------------------------------------------------------------------- @ 3 -7.98448652482 2.27D-02 -2.99D-03 2 0 0 0 Virial theorem: -V/T = 1.993100 @ MULPOP Li 0.35; H -0.35; 3 Level shift: doubly occupied orbital energies shifted by -1.25D-02 ----------------------------------------------------------------------------- @ 4 -7.98459357346 2.96D-03 -1.07D-04 2 0 0 0 Virial theorem: -V/T = 1.993479 @ MULPOP Li 0.32; H -0.32; ----------------------------------------------------------------------------- @ 5 -7.98459645484 3.96D-04 -2.88D-06 2 0 0 0 Virial theorem: -V/T = 1.993441 @ MULPOP Li 0.31; H -0.31; ----------------------------------------------------------------------------- @ 6 -7.98459650449 4.33D-05 -4.96D-08 2 0 0 0 Virial theorem: -V/T = 1.993439 @ MULPOP Li 0.31; H -0.31; ----------------------------------------------------------------------------- @ 7 -7.98459650541 1.52D-05 -9.21D-10 2 0 0 0 Virial theorem: -V/T = 1.993440 @ MULPOP Li 0.31; H -0.31; ----------------------------------------------------------------------------- @ 8 -7.98459650556 2.45D-06 -1.51D-10 2 0 0 0 Virial theorem: -V/T = 1.993440 @ MULPOP Li 0.31; H -0.31; ----------------------------------------------------------------------------- @ 9 -7.98459650556 2.88D-07 -3.36D-12 2 0 0 0 @ *** DIIS converged in 9 iterations ! @ Converged SCF energy, gradient: -7.984596505563 2.88D-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 : 4 Orbital occupations : 2 0 0 0 Sym Hartree-Fock orbital energies 1 A1 -2.43580912 -0.30739495 0.00102131 0.07159418 0.10454998 0.19505280 0.23039089 0.29034504 0.38818572 0.43139248 0.59144664 0.72520752 0.78061546 0.83729450 0.92829376 1.12614084 1.33927822 1.68267334 2.74444290 3.71004273 3.93879098 4.64377804 2 B1 0.03506837 0.12341647 0.23543926 0.37223221 0.72233609 0.75311456 0.75743724 0.94898813 1.38328327 3.75378873 4.43126543 3 B2 0.03506837 0.12341647 0.23543926 0.37223221 0.72233609 0.75311456 0.75743724 0.94898813 1.38328327 3.75378873 4.43126543 4 A2 0.23039089 0.72520752 0.78061546 3.71004273 E(LUMO) : 0.00102131 au (symmetry 1) - E(HOMO) : -0.30739495 au (symmetry 1) ------------------------------------------ gap : 0.30841626 au --- Writing SIRIFC interface file CPU and wall time for SCF : 0.192 0.024 .-----------------------------------. | --- Final results from SIRIUS --- | `-----------------------------------' @ Spin multiplicity: 1 @ Spatial symmetry: 1 ( irrep A1 in C2v ) @ Total charge of molecule: 0 @ Final HF energy: -7.984596505563 @ Nuclear repulsion: 1.071428571429 @ Electronic energy: -9.056025076992 @ Final gradient norm: 0.000000287621 Date and time (Linux) : Wed Oct 9 17:25:59 2019 Host name : nazare070.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 0.9947 -0.0081 0.0258 -0.0066 -0.0625 0.0647 -0.0000 2 Li :s -0.0204 0.7156 -0.2012 0.0922 -0.9683 0.6705 -0.0000 3 Li :s -0.0076 -0.1129 0.3916 -0.4100 -1.1929 0.5616 0.0000 4 Li :s 0.0106 -0.2718 -1.0383 0.6135 2.9932 -0.9854 0.0000 5 Li :pz -0.1122 0.6965 0.3642 -0.1141 0.4607 -0.2577 0.0000 6 Li :pz 0.0550 -0.2804 -0.0902 -1.2094 0.4365 1.2146 0.0000 7 Li :pz 0.0437 -0.2537 0.3693 1.4564 -0.4612 -0.3918 -0.0000 8 Li :dxx 0.0032 -0.0134 -0.0228 -0.0062 0.0662 -0.0929 0.1205 9 Li :dyy 0.0032 -0.0134 -0.0228 -0.0062 0.0662 -0.0929 -0.1205 10 Li :dzz -0.0061 0.0124 -0.0189 0.0473 0.1060 0.0562 -0.0000 11 Li :dxx 0.0013 -0.0142 0.0704 0.0241 -0.2649 0.3559 -0.5813 12 Li :dyy 0.0013 -0.0142 0.0704 0.0241 -0.2649 0.3559 0.5813 13 Li :dzz 0.0012 -0.0064 0.0194 -0.1788 -0.3705 -0.4172 0.0000 14 Li :fxxz 0.0032 -0.0062 0.0027 0.0337 -0.0114 -0.0580 0.0235 15 Li :fyyz 0.0032 -0.0062 0.0027 0.0337 -0.0114 -0.0580 -0.0235 16 Li :fzzz 0.0001 -0.0005 0.0009 0.0307 -0.0029 -0.0475 0.0000 17 H :s -0.0026 0.7306 0.1154 -0.1629 -0.0455 -0.3029 -0.0000 18 H :s 0.0286 -0.0854 -0.0049 -0.0610 0.0002 0.1948 -0.0000 19 H :s 0.0072 0.0273 0.0540 0.3616 -0.1411 -0.2221 -0.0000 21 H :pz -0.0092 -0.0103 -0.0023 0.0256 0.0496 0.0588 0.0000 24 H :dzz -0.0004 0.0020 -0.0000 0.0017 -0.0027 -0.0161 -0.0000 Orbital 8 9 10 11 12 1 Li :s -0.0066 0.1373 -0.0506 0.1150 0.0000 2 Li :s 0.1462 -0.3522 0.3546 0.1307 0.0000 3 Li :s 2.8500 1.7210 3.0631 1.4060 -0.0000 4 Li :s -0.1666 -1.7890 0.6870 -0.3014 -0.0000 5 Li :pz -1.2243 1.4955 3.3421 -0.0320 -0.0000 6 Li :pz 4.9464 -0.1489 -0.1003 1.5176 -0.0000 7 Li :pz -0.4769 -0.5322 -1.1665 -0.1763 0.0000 8 Li :dxx 0.0664 -0.1634 0.1227 -0.3823 -0.6135 9 Li :dyy 0.0664 -0.1634 0.1227 -0.3823 0.6135 10 Li :dzz -0.1400 -0.4469 0.0477 0.4253 0.0000 11 Li :dxx -0.3359 0.5194 -0.5562 0.2587 0.3955 12 Li :dyy -0.3359 0.5194 -0.5562 0.2587 -0.3955 13 Li :dzz 1.3438 1.3019 0.8259 0.1005 -0.0000 14 Li :fxxz -0.0672 0.1173 0.1861 -0.0362 0.2726 15 Li :fyyz -0.0672 0.1173 0.1861 -0.0362 -0.2726 16 Li :fzzz -0.0464 0.0751 0.1952 -0.0421 -0.0000 17 H :s -0.4919 -0.2984 -0.3180 0.0111 -0.0000 18 H :s 0.6849 0.4956 0.8192 1.1976 0.0000 19 H :s -4.8771 -2.2410 -5.8450 -2.9724 0.0000 20 H :pz 0.0021 0.0090 -0.0321 -0.0250 0.0000 21 H :pz -0.0022 -0.1248 0.0621 0.2452 -0.0000 22 H :dxx -0.0219 -0.0139 -0.0394 -0.0517 -0.0032 23 H :dyy -0.0219 -0.0139 -0.0394 -0.0517 0.0032 24 H :dzz -0.0231 -0.0083 -0.0265 -0.0603 -0.0000 Molecular orbitals for symmetry species 2 (B1 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 Li :px 0.3509 0.3202 0.3391 -3.6320 -0.1942 0.2053 -0.0000 2 Li :px -0.4512 1.5922 0.0029 4.0786 0.2121 -0.1845 -0.0000 3 Li :px 0.9897 -1.2719 -0.1994 0.6276 0.0422 -0.0586 0.0000 4 Li :dxz 0.0190 0.0076 -0.2344 0.1063 -1.0439 0.9545 -0.0000 5 Li :dxz -0.0958 -0.1821 1.1343 -0.0130 0.7449 -0.5531 0.0000 6 Li :fxxx 0.0156 -0.0557 0.0055 -0.1953 -0.1174 -0.1176 -0.2041 7 Li :fxyy 0.0156 -0.0557 0.0055 -0.1953 -0.1174 -0.1176 0.6124 8 Li :fxzz 0.0172 -0.0532 -0.0342 -0.2101 0.4478 0.5162 0.0000 9 H :px 0.0005 0.0016 0.0091 -0.0029 0.0139 0.0154 -0.0000 10 H :px 0.0052 0.0146 0.0123 0.0015 -0.1661 -0.0613 0.0000 11 H :dxz 0.0006 0.0002 -0.0093 0.0028 0.0065 0.0362 0.0000 Orbital 8 9 10 1 Li :px -5.8490 -1.3305 0.9105 2 Li :px 1.5820 0.8113 -0.5211 3 Li :px 2.6662 0.4856 -0.3349 4 Li :dxz 0.0444 -0.9795 0.3383 5 Li :dxz 0.0075 0.0197 -0.1894 6 Li :fxxx 0.4296 0.0716 -0.0322 7 Li :fxyy 0.4296 0.0716 -0.0322 8 Li :fxzz 0.4554 -0.6143 0.0654 9 H :px 0.0065 -0.1357 -0.3867 10 H :px -0.0761 1.8314 0.0010 11 H :dxz 0.0066 -0.0064 0.9783 Molecular orbitals for symmetry species 3 (B2 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 Li :py 0.3509 0.3202 0.3391 -3.6320 -0.1942 0.2053 -0.0000 2 Li :py -0.4512 1.5922 0.0029 4.0786 0.2121 -0.1845 -0.0000 3 Li :py 0.9897 -1.2719 -0.1994 0.6276 0.0422 -0.0586 0.0000 4 Li :dyz 0.0190 0.0076 -0.2344 0.1063 -1.0439 0.9545 -0.0000 5 Li :dyz -0.0958 -0.1821 1.1343 -0.0130 0.7449 -0.5531 0.0000 6 Li :fxxy 0.0156 -0.0557 0.0055 -0.1953 -0.1174 -0.1176 0.6124 7 Li :fyyy 0.0156 -0.0557 0.0055 -0.1953 -0.1174 -0.1176 -0.2041 8 Li :fyzz 0.0172 -0.0532 -0.0342 -0.2101 0.4478 0.5162 0.0000 9 H :py 0.0005 0.0016 0.0091 -0.0029 0.0139 0.0154 -0.0000 10 H :py 0.0052 0.0146 0.0123 0.0015 -0.1661 -0.0613 0.0000 11 H :dyz 0.0006 0.0002 -0.0093 0.0028 0.0065 0.0362 0.0000 Orbital 8 9 10 1 Li :py -5.8490 -1.3305 0.9105 2 Li :py 1.5820 0.8113 -0.5211 3 Li :py 2.6662 0.4856 -0.3349 4 Li :dyz 0.0444 -0.9795 0.3383 5 Li :dyz 0.0075 0.0197 -0.1894 6 Li :fxxy 0.4296 0.0716 -0.0322 7 Li :fyyy 0.4296 0.0716 -0.0322 8 Li :fyzz 0.4554 -0.6143 0.0654 9 H :py 0.0065 -0.1357 -0.3867 10 H :py -0.0761 1.8314 0.0010 11 H :dyz 0.0066 -0.0064 0.9783 Molecular orbitals for symmetry species 4 (A2 ) ------------------------------------------------ Orbital 1 2 3 4 1 Li :dxy -0.2409 -1.2269 -0.7851 -0.1095 2 Li :dxy 1.1626 0.7911 0.4495 0.0247 3 Li :fxyz -0.0469 0.5452 -0.8395 -0.1725 4 H :dxy 0.0019 -0.0064 0.0103 1.0210 Total CPU time used in SIRIUS : 0.26 seconds Total wall time used in SIRIUS : 0.03 seconds Date and time (Linux) : Wed Oct 9 17:25:59 2019 Host name : nazare070.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 -2.4358 In total frozen-core per symmetry-class: 1 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 : 22 Number of t2 amplitudes : 395 Total number of amplitudes in ccsd : 417 Iter. 1: Coupled cluster MP2 energy : -8.0123350766074495 Iter. 1: Coupled cluster CC2 energy : -8.0123320651310426 Iter. 2: Coupled cluster CC2 energy : -8.0124188892525368 Iter. 3: Coupled cluster CC2 energy : -8.0124233615361664 Iter. 4: Coupled cluster CC2 energy : -8.0124218661469619 Iter. 5: Coupled cluster CC2 energy : -8.0124224201060379 Iter. 6: Coupled cluster CC2 energy : -8.0124224859626931 Iter. 7: Coupled cluster CC2 energy : -8.0124224715182635 Iter. 8: Coupled cluster CC2 energy : -8.0124224726369455 CC2 energy converged to within 0.10D-07 is -8.012422472637 Final 2-norm of the CC vector function: 1.66011088D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -7.9845965056 Total MP2 energy: -8.0123350766 Total CC2 energy: -8.0124224726 +--------------------------------------------+ ! 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: 417 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 1 Start vector guessed from diagonal ... selected element no. 2 Start vector guessed from diagonal ... selected element no. 3 SYMMETRY CLASS NR. 1 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1476846091 4.0187026410 2 0.2434336684 6.6241670818 3 0.2630949408 7.1591775174 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -7.864737863505880 @@ 1 2 -7.768988804187207 @@ 1 3 -7.749327531853230 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.0187 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.0037 % Double Excitation Contribution : 3.9963 % ||T1||/||T2|| : 4.9013 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 1 | 1 | | 0.908121 | | 1 1 | 2 1 | 2 | | -0.201897 | | 1 1 | 3 1 | 3 | | 0.283241 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 1 1 | 1 1 | 1 | 0.086698 | | 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.106627 | | 1 1 1 1 | 4 1 1 1 | 4 1 | 7 | -0.076889 | | 1 1 1 1 | 6 1 1 1 | 6 1 | 16 | -0.053046 | | 1 1 1 1 | 9 1 1 1 | 9 1 | 37 | 0.068674 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9889 Printed all single excitations greater than 0.195963 Printed all double excitations greater than 0.039982 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.6242 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.4551 % Double Excitation Contribution : 3.5449 % ||T1||/||T2|| : 5.2163 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 1 | 2 | | 0.875716 | | 1 1 | 3 1 | 3 | | 0.428158 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.055796 | | 1 1 1 1 | 2 2 1 1 | 2 2 | 3 | -0.091960 | | 1 1 1 1 | 3 2 1 1 | 3 2 | 5 | -0.066723 | | 1 1 1 1 | 4 2 1 1 | 4 2 | 8 | -0.053884 | | 1 1 1 1 | 6 2 1 1 | 6 2 | 17 | -0.061327 | | 1 1 1 1 | 9 2 1 1 | 9 2 | 38 | 0.058484 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9881 Printed all single excitations greater than 0.196423 Printed all double excitations greater than 0.037656 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.1592 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.8497 % Double Excitation Contribution : 4.1503 % ||T1||/||T2|| : 4.8057 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 1 | 1 | | -0.354869 | | 1 1 | 2 1 | 2 | | -0.369581 | | 1 1 | 3 1 | 3 | | 0.816892 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.041888 | | 1 1 1 1 | 3 1 1 1 | 3 1 | 4 | 0.092780 | | 1 1 1 1 | 2 2 1 1 | 2 2 | 3 | 0.041256 | | 1 1 1 1 | 3 2 1 1 | 3 2 | 5 | -0.082302 | | 1 1 1 1 | 4 3 1 1 | 4 3 | 9 | -0.069365 | | 1 1 1 1 | 6 3 1 1 | 6 3 | 18 | -0.055488 | | 1 1 1 1 | 9 3 1 1 | 9 3 | 39 | 0.066622 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9803 Printed all single excitations greater than 0.195806 Printed all double excitations greater than 0.040745 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 812 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 1 Start vector guessed from diagonal ... selected element no. 2 Start vector guessed from diagonal ... selected element no. 3 SYMMETRY CLASS NR. 1 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1289848630 3.5098566651 2 0.2186274161 5.9491546175 3 0.2609744105 7.1014749531 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -7.883437609610594 @@ 1 2 -7.793795056565805 @@ 1 3 -7.751448062135055 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.5099 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4921 % Double Excitation Contribution (+/-): 0.0000 % / 0.5079 % ||T1||/||T2|| : 13.9958 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 1 | 1 | | 0.861584 | | 1 1 | 2 1 | 2 | | -0.358939 | | 1 1 | 3 1 | 3 | | 0.211899 | | 1 1 | 4 1 | 4 | | -0.229366 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.028695 | | 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | -0.030642 | | 1 1 1 1 | 6 1 1 1 | 6 1 | (-) 16 | -0.022847 | | 1 1 1 1 | 9 1 1 1 | 9 1 | (-) 37 | 0.033996 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9860 Printed all single excitations greater than 0.199491 Printed all double excitations greater than 0.014254 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.9492 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3269 % Double Excitation Contribution (+/-): 0.0000 % / 0.6731 % ||T1||/||T2|| : 12.1473 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 1 | 1 | | 0.280984 | | 1 1 | 2 1 | 2 | | 0.784301 | | 1 1 | 3 1 | 3 | | 0.452669 | | 1 1 | 6 1 | 6 | | 0.208441 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.046638 | | 1 1 1 1 | 3 1 1 1 | 3 1 | (-) 4 | -0.017959 | | 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | -0.018707 | | 1 1 1 1 | 4 2 1 1 | 4 2 | (-) 8 | -0.019879 | | 1 1 1 1 | 6 2 1 1 | 6 2 | (-) 17 | -0.021815 | | 1 1 1 1 | 9 2 1 1 | 9 2 | (-) 38 | 0.028235 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9731 Printed all single excitations greater than 0.199326 Printed all double excitations greater than 0.016409 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.1015 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9843 % Double Excitation Contribution (+/-): 0.0000 % / 1.0157 % ||T1||/||T2|| : 9.8719 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 1 | 1 | | -0.397206 | | 1 1 | 2 1 | 2 | | -0.286965 | | 1 1 | 3 1 | 3 | | 0.808325 | | 1 1 | 4 1 | 4 | | -0.263423 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.044329 | | 1 1 1 1 | 3 1 1 1 | 3 1 | (-) 4 | -0.029806 | | 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | 0.026970 | | 1 1 1 1 | 3 2 1 1 | 3 2 | (-) 5 | 0.042674 | | 1 1 1 1 | 4 3 1 1 | 4 3 | (-) 9 | -0.033306 | | 1 1 1 1 | 6 3 1 1 | 6 3 | (-) 18 | -0.024264 | | 1 1 1 1 | 9 3 1 1 | 9 3 | (-) 39 | 0.031641 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9854 Printed all single excitations greater than 0.198982 Printed all double excitations greater than 0.020156 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 297 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 1 Start vector guessed from diagonal ... selected element no. 2 Start vector guessed from diagonal ... selected element no. 3 SYMMETRY CLASS NR. 2 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1833739360 4.9898586260 2 0.2684499941 7.3048959305 3 0.3468382424 9.4379486736 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -7.829048536659911 @@ 2 2 -7.743972478540412 @@ 2 3 -7.665584230201467 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.9899 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.3934 % Double Excitation Contribution : 4.6066 % ||T1||/||T2|| : 4.5506 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 1 | 1 | | 0.835143 | | 2 1 | 2 1 | 2 | | 0.480528 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | 0.084754 | | 2 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.092060 | | 2 1 1 1 | 4 1 1 1 | 4 1 | 4 | -0.076828 | | 2 1 1 1 | 6 1 1 1 | 6 1 | 6 | -0.054632 | | 2 1 1 1 | 9 1 1 1 | 9 1 | 9 | 0.067499 | | 2 1 1 1 | 1 3 1 1 | 1 3 | 23 | 0.050748 | | 2 1 1 1 | 2 3 1 1 | 2 3 | 24 | -0.044581 | | 2 1 1 1 | 4 3 1 1 | 4 3 | 26 | -0.052755 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9823 Printed all single excitations greater than 0.195339 Printed all double excitations greater than 0.042926 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.3049 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.6208 % Double Excitation Contribution : 4.3792 % ||T1||/||T2|| : 4.6728 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 1 | 1 | | -0.499892 | | 2 1 | 2 1 | 2 | | 0.815867 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.050056 | | 2 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.068088 | | 2 1 1 1 | 1 3 1 1 | 1 3 | 23 | 0.075172 | | 2 1 1 1 | 2 3 1 1 | 2 3 | 24 | -0.081090 | | 2 1 1 1 | 4 3 1 1 | 4 3 | 26 | -0.075244 | | 2 1 1 1 | 6 3 1 1 | 6 3 | 28 | -0.049824 | | 2 1 1 1 | 9 3 1 1 | 9 3 | 31 | 0.070460 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9737 Printed all single excitations greater than 0.195572 Printed all double excitations greater than 0.041853 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.4379 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.1789 % Double Excitation Contribution : 3.8211 % ||T1||/||T2|| : 5.0170 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 3 1 | 3 | | 0.966712 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 5 1 1 | 1 5 | 45 | 0.064413 | | 2 1 1 1 | 2 5 1 1 | 2 5 | 46 | -0.084907 | | 2 1 1 1 | 4 5 1 1 | 4 5 | 48 | -0.068781 | | 2 1 1 1 | 6 5 1 1 | 6 5 | 50 | -0.073517 | | 2 1 1 1 | 7 5 1 1 | 7 5 | 51 | -0.041621 | | 2 1 1 1 | 9 5 1 1 | 9 5 | 53 | 0.071970 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9813 Printed all single excitations greater than 0.196142 Printed all double excitations greater than 0.039096 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 583 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 1 Start vector guessed from diagonal ... selected element no. 2 Start vector guessed from diagonal ... selected element no. 3 SYMMETRY CLASS NR. 2 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1656992083 4.5089048212 2 0.2605682387 7.0904224554 3 0.3239830610 8.8160275501 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -7.846723264306489 @@ 2 2 -7.751854233967111 @@ 2 3 -7.688439411648099 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.5089 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4228 % Double Excitation Contribution (+/-): 0.0000 % / 0.5772 % ||T1||/||T2|| : 13.1247 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 1 | 1 | | 0.760651 | | 2 1 | 2 1 | 2 | | 0.558196 | | 2 1 | 3 1 | 3 | | 0.280383 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.026581 | | 2 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.033117 | | 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | 0.025222 | | 2 1 1 1 | 6 1 1 1 | 6 1 | (-) 6 | 0.022288 | | 2 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.027713 | | 2 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | 0.016113 | | 2 1 1 1 | 9 3 1 1 | 9 3 | (-) 31 | -0.017879 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9864 Printed all single excitations greater than 0.199422 Printed all double excitations greater than 0.015194 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.0904 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0141 % Double Excitation Contribution (+/-): 0.0000 % / 0.9859 % ||T1||/||T2|| : 10.0216 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 1 | 1 | | -0.631362 | | 2 1 | 2 1 | 2 | | 0.705309 | | 2 1 | 3 1 | 3 | | 0.225307 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.032754 | | 2 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.040364 | | 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.028837 | | 2 1 1 1 | 6 1 1 1 | 6 1 | (-) 6 | -0.025975 | | 2 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | 0.027563 | | 2 1 1 1 | 1 3 1 1 | 1 3 | (-) 23 | -0.028412 | | 2 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | 0.033588 | | 2 1 1 1 | 4 3 1 1 | 4 3 | (-) 26 | 0.023657 | | 2 1 1 1 | 6 3 1 1 | 6 3 | (-) 28 | 0.020290 | | 2 1 1 1 | 9 3 1 1 | 9 3 | (-) 31 | -0.024452 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9774 Printed all single excitations greater than 0.199012 Printed all double excitations greater than 0.019858 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.8160 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2602 % Double Excitation Contribution (+/-): 0.0000 % / 0.7398 % ||T1||/||T2|| : 11.5830 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 2 1 | 2 | | -0.352609 | | 2 1 | 3 1 | 3 | | 0.916604 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | -0.021882 | | 2 1 1 1 | 4 3 1 1 | 4 3 | (-) 26 | -0.019600 | | 2 1 1 1 | 9 3 1 1 | 9 3 | (-) 31 | 0.017340 | | 2 1 1 1 | 1 5 1 1 | 1 5 | (-) 45 | -0.034484 | | 2 1 1 1 | 2 5 1 1 | 2 5 | (-) 46 | 0.036469 | | 2 1 1 1 | 4 5 1 1 | 4 5 | (-) 48 | 0.029034 | | 2 1 1 1 | 6 5 1 1 | 6 5 | (-) 50 | 0.019728 | | 2 1 1 1 | 9 5 1 1 | 9 5 | (-) 53 | -0.030279 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9851 Printed all single excitations greater than 0.199259 Printed all double excitations greater than 0.017203 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 297 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 1 Start vector guessed from diagonal ... selected element no. 2 Start vector guessed from diagonal ... selected element no. 3 SYMMETRY CLASS NR. 3 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1833739360 4.9898586260 2 0.2684499941 7.3048959305 3 0.3468382424 9.4379486736 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -7.829048536659912 @@ 3 2 -7.743972478540413 @@ 3 3 -7.665584230201468 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.9899 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.3934 % Double Excitation Contribution : 4.6066 % ||T1||/||T2|| : 4.5506 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 1 | 1 | | 0.835143 | | 3 1 | 2 1 | 2 | | 0.480528 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | 0.084754 | | 3 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.092060 | | 3 1 1 1 | 4 1 1 1 | 4 1 | 4 | -0.076828 | | 3 1 1 1 | 6 1 1 1 | 6 1 | 6 | -0.054632 | | 3 1 1 1 | 9 1 1 1 | 9 1 | 9 | 0.067499 | | 3 1 1 1 | 1 3 1 1 | 1 3 | 23 | 0.050748 | | 3 1 1 1 | 2 3 1 1 | 2 3 | 24 | -0.044581 | | 3 1 1 1 | 4 3 1 1 | 4 3 | 26 | -0.052755 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9823 Printed all single excitations greater than 0.195339 Printed all double excitations greater than 0.042926 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.3049 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.6208 % Double Excitation Contribution : 4.3792 % ||T1||/||T2|| : 4.6728 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 1 | 1 | | -0.499892 | | 3 1 | 2 1 | 2 | | 0.815867 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.050056 | | 3 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.068088 | | 3 1 1 1 | 1 3 1 1 | 1 3 | 23 | 0.075172 | | 3 1 1 1 | 2 3 1 1 | 2 3 | 24 | -0.081090 | | 3 1 1 1 | 4 3 1 1 | 4 3 | 26 | -0.075244 | | 3 1 1 1 | 6 3 1 1 | 6 3 | 28 | -0.049824 | | 3 1 1 1 | 9 3 1 1 | 9 3 | 31 | 0.070460 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9737 Printed all single excitations greater than 0.195572 Printed all double excitations greater than 0.041853 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.4379 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.1789 % Double Excitation Contribution : 3.8211 % ||T1||/||T2|| : 5.0170 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 3 1 | 3 | | 0.966712 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 5 1 1 | 1 5 | 45 | 0.064413 | | 3 1 1 1 | 2 5 1 1 | 2 5 | 46 | -0.084907 | | 3 1 1 1 | 4 5 1 1 | 4 5 | 48 | -0.068781 | | 3 1 1 1 | 6 5 1 1 | 6 5 | 50 | -0.073517 | | 3 1 1 1 | 7 5 1 1 | 7 5 | 51 | -0.041621 | | 3 1 1 1 | 9 5 1 1 | 9 5 | 53 | 0.071970 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9813 Printed all single excitations greater than 0.196142 Printed all double excitations greater than 0.039096 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 583 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 1 Start vector guessed from diagonal ... selected element no. 2 Start vector guessed from diagonal ... selected element no. 3 SYMMETRY CLASS NR. 3 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1656992083 4.5089048212 2 0.2605682387 7.0904224554 3 0.3239830610 8.8160275501 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -7.846723264306488 @@ 3 2 -7.751854233967110 @@ 3 3 -7.688439411648100 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.5089 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4228 % Double Excitation Contribution (+/-): 0.0000 % / 0.5772 % ||T1||/||T2|| : 13.1247 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 1 | 1 | | 0.760651 | | 3 1 | 2 1 | 2 | | 0.558196 | | 3 1 | 3 1 | 3 | | 0.280383 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.026581 | | 3 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.033117 | | 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | 0.025222 | | 3 1 1 1 | 6 1 1 1 | 6 1 | (-) 6 | 0.022288 | | 3 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.027713 | | 3 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | 0.016113 | | 3 1 1 1 | 9 3 1 1 | 9 3 | (-) 31 | -0.017879 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9864 Printed all single excitations greater than 0.199422 Printed all double excitations greater than 0.015194 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.0904 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0141 % Double Excitation Contribution (+/-): 0.0000 % / 0.9859 % ||T1||/||T2|| : 10.0216 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 1 | 1 | | -0.631362 | | 3 1 | 2 1 | 2 | | 0.705309 | | 3 1 | 3 1 | 3 | | 0.225307 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.032754 | | 3 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.040364 | | 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.028837 | | 3 1 1 1 | 6 1 1 1 | 6 1 | (-) 6 | -0.025975 | | 3 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | 0.027563 | | 3 1 1 1 | 1 3 1 1 | 1 3 | (-) 23 | -0.028412 | | 3 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | 0.033588 | | 3 1 1 1 | 4 3 1 1 | 4 3 | (-) 26 | 0.023657 | | 3 1 1 1 | 6 3 1 1 | 6 3 | (-) 28 | 0.020290 | | 3 1 1 1 | 9 3 1 1 | 9 3 | (-) 31 | -0.024452 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9774 Printed all single excitations greater than 0.199012 Printed all double excitations greater than 0.019858 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.8160 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2602 % Double Excitation Contribution (+/-): 0.0000 % / 0.7398 % ||T1||/||T2|| : 11.5830 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 2 1 | 2 | | -0.352609 | | 3 1 | 3 1 | 3 | | 0.916604 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | -0.021882 | | 3 1 1 1 | 4 3 1 1 | 4 3 | (-) 26 | -0.019600 | | 3 1 1 1 | 9 3 1 1 | 9 3 | (-) 31 | 0.017340 | | 3 1 1 1 | 1 5 1 1 | 1 5 | (-) 45 | -0.034484 | | 3 1 1 1 | 2 5 1 1 | 2 5 | (-) 46 | 0.036469 | | 3 1 1 1 | 4 5 1 1 | 4 5 | (-) 48 | 0.029034 | | 3 1 1 1 | 6 5 1 1 | 6 5 | (-) 50 | 0.019728 | | 3 1 1 1 | 9 5 1 1 | 9 5 | (-) 53 | -0.030279 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9851 Printed all single excitations greater than 0.199259 Printed all double excitations greater than 0.017203 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 213 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 1 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 0.3417876813 9.3005159150 2 0.6851723863 18.6444890531 3 0.7710143348 20.9803672965 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -7.670634791301981 @@ 4 2 -7.327250086358829 @@ 4 3 -7.241408137806004 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.3005 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.4873 % Double Excitation Contribution : 4.5127 % ||T1||/||T2|| : 4.6000 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 1 | 1 | | 0.974090 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 1 1 1 | 1 1 | 122 | 0.088298 | | 4 1 1 1 | 2 1 1 1 | 2 1 | 123 | -0.096458 | | 4 1 1 1 | 4 1 1 1 | 4 1 | 125 | -0.089510 | | 4 1 1 1 | 2 2 1 1 | 2 2 | 127 | -0.059472 | | 4 1 1 1 | 1 3 1 1 | 1 3 | 130 | 0.075160 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9915 Printed all single excitations greater than 0.195435 Printed all double excitations greater than 0.042486 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.6445 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0688 % Double Excitation Contribution : 99.9312 % ||T1||/||T2|| : 0.0262 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 1 | 1 | | 0.025862 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 1 1 | 1 1 | 1 | 0.999566 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9999 Printed all single excitations greater than 0.005245 Printed all double excitations greater than 0.199931 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 20.9804 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 15.0880 % Double Excitation Contribution : 84.9120 % ||T1||/||T2|| : 0.4215 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 2 1 | 2 | | 0.279501 | | 4 1 | 3 1 | 3 | | 0.262633 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | 0.646248 | | 3 2 1 1 | 1 2 1 1 | 1 2 | 12 | 0.646245 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9911 Printed all single excitations greater than 0.077687 Printed all double excitations greater than 0.184295 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 422 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 1 Start vector guessed from diagonal ... selected element no.214 Start vector guessed from diagonal ... selected element no.215 SYMMETRY CLASS NR. 4 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3424370087 9.3181850107 2 0.6849266528 18.6378023044 3 0.7727624925 21.0279370878 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -7.669985463964778 @@ 4 2 -7.327495819859266 @@ 4 3 -7.239659980087869 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.3182 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2081 % Double Excitation Contribution (+/-): 0.0000 % / 0.7919 % ||T1||/||T2|| : 11.1928 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 1 | 1 | | 0.992060 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 1 1 1 | 1 1 | (-) 122 | -0.037436 | | 4 1 1 1 | 2 1 1 1 | 2 1 | (-) 123 | 0.043737 | | 4 1 1 1 | 4 1 1 1 | 4 1 | (-) 125 | 0.036252 | | 4 1 1 1 | 2 2 1 1 | 2 2 | (-) 127 | 0.029399 | | 4 1 1 1 | 1 3 1 1 | 1 3 | (-) 130 | -0.037753 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9955 Printed all single excitations greater than 0.199207 Printed all double excitations greater than 0.017798 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.6378 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0000 % Double Excitation Contribution (+/-): 0.0000 % / 100.0000 % ||T1||/||T2|| : 0.0000 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 1.000000 | +=============================================================================+ Norm of Printed Amplitude Vector : 1.0000 Printed all single excitations greater than 0.001000 Printed all double excitations greater than 0.200000 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 21.0279 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 11.2532 % Double Excitation Contribution (+/-): 0.0000 % / 88.7468 % ||T1||/||T2|| : 0.3561 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 2 1 | 2 | | 0.245463 | | 4 1 | 3 1 | 3 | | 0.228033 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.665831 | | 3 2 1 1 | 1 2 1 1 | 1 2 | (-) 12 | -0.665803 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9994 Printed all single excitations greater than 0.067092 Printed all double excitations greater than 0.188411 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 22 Number of t2 amplitudes : 395 Total number of amplitudes in ccsd : 417 Iter. 1: Coupled cluster RSTAR energy : -8.0124224726369455 Iter. 1: Coupled cluster CCSD energy : -8.0178247501797042 Iter. 2: Coupled cluster CCSD energy : -8.0204737949031433 Iter. 3: Coupled cluster CCSD energy : -8.0205472605974464 Iter. 4: Coupled cluster CCSD energy : -8.0205896267235577 Iter. 5: Coupled cluster CCSD energy : -8.0205898003557152 Iter. 6: Coupled cluster CCSD energy : -8.0205898765437595 Iter. 7: Coupled cluster CCSD energy : -8.0205913931688890 Iter. 8: Coupled cluster CCSD energy : -8.0205918993902205 Iter. 9: Coupled cluster CCSD energy : -8.0205917922633390 Iter. 10: Coupled cluster CCSD energy : -8.0205917479505704 Iter. 11: Coupled cluster CCSD energy : -8.0205917408333498 CCSD energy converged to within 0.10D-07 is -8.020591740833 Final 2-norm of the CC vector function: 6.54770141D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -7.9845965056 Total RSTAR energy: -8.0124224726 Total CCSD energy: -8.0205917408 +--------------------------------------------+ ! 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: 417 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 0.1390358345 3.7833575102 2 0.2355485918 6.4096032319 3 0.2572717714 7.0007210167 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -7.881555906381609 @@ 1 2 -7.785043149021121 @@ 1 3 -7.763319969480605 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.7834 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.9347 % Double Excitation Contribution : 9.0653 % ||T1||/||T2|| : 3.1672 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 1 | 1 | | 0.878784 | | 1 1 | 2 1 | 2 | | -0.208664 | | 1 1 | 3 1 | 3 | | 0.279084 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 1 1 | 1 1 | 1 | 0.102609 | | 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.145355 | | 1 1 1 1 | 4 1 1 1 | 4 1 | 7 | -0.123815 | | 1 1 1 1 | 6 1 1 1 | 6 1 | 16 | -0.093515 | | 1 1 1 1 | 9 1 1 1 | 9 1 | 37 | 0.124836 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9823 Printed all single excitations greater than 0.190719 Printed all double excitations greater than 0.060217 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.4096 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.9166 % Double Excitation Contribution : 8.0834 % ||T1||/||T2|| : 3.3721 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 1 | 2 | | 0.845148 | | 1 1 | 3 1 | 3 | | 0.433354 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.081260 | | 1 1 1 1 | 2 2 1 1 | 2 2 | 3 | -0.118689 | | 1 1 1 1 | 3 2 1 1 | 3 2 | 5 | -0.075437 | | 1 1 1 1 | 4 2 1 1 | 4 2 | 8 | -0.090938 | | 1 1 1 1 | 6 2 1 1 | 6 2 | 17 | -0.105209 | | 1 1 1 1 | 9 2 1 1 | 9 2 | 38 | 0.109073 | | 1 1 1 1 | 9 3 1 1 | 9 3 | 39 | 0.059177 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9814 Printed all single excitations greater than 0.191746 Printed all double excitations greater than 0.056863 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.0007 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.8868 % Double Excitation Contribution : 8.1132 % ||T1||/||T2|| : 3.3653 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 1 | 1 | | -0.363426 | | 1 1 | 2 1 | 2 | | -0.370287 | | 1 1 | 3 1 | 3 | | 0.787489 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 1 1 | 3 1 | 4 | 0.099415 | | 1 1 1 1 | 3 2 1 1 | 3 2 | 5 | -0.106165 | | 1 1 1 1 | 4 2 1 1 | 4 2 | 8 | 0.061377 | | 1 1 1 1 | 4 3 1 1 | 4 3 | 9 | -0.099209 | | 1 1 1 1 | 6 3 1 1 | 6 3 | 18 | -0.084547 | | 1 1 1 1 | 9 3 1 1 | 9 3 | 39 | 0.113617 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9717 Printed all single excitations greater than 0.191715 Printed all double excitations greater than 0.056967 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 812 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 0.1260003764 3.4286446533 2 0.2153471632 5.8598943951 3 0.2553475748 6.9483609641 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -7.894591364414336 @@ 1 2 -7.805244577678367 @@ 1 3 -7.765244166066852 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.4286 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7211 % Double Excitation Contribution (+/-): 0.0000 % / 1.2789 % ||T1||/||T2|| : 8.7861 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 1 | 1 | | 0.868469 | | 1 1 | 2 1 | 2 | | -0.336321 | | 1 1 | 3 1 | 3 | | 0.229286 | | 1 1 | 4 1 | 4 | | -0.213507 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.040192 | | 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | -0.043836 | | 1 1 1 1 | 6 1 1 1 | 6 1 | (-) 16 | -0.038816 | | 1 1 1 1 | 9 1 1 1 | 9 1 | (-) 37 | 0.057576 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9868 Printed all single excitations greater than 0.198717 Printed all double excitations greater than 0.022617 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.8599 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4457 % Double Excitation Contribution (+/-): 0.0000 % / 1.5543 % ||T1||/||T2|| : 7.9584 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 1 | 1 | | 0.225680 | | 1 1 | 2 1 | 2 | | 0.797349 | | 1 1 | 3 1 | 3 | | 0.456356 | | 1 1 | 6 1 | 6 | | 0.204134 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.060112 | | 1 1 1 1 | 3 1 1 1 | 3 1 | (-) 4 | -0.026639 | | 1 1 1 1 | 4 2 1 1 | 4 2 | (-) 8 | -0.034367 | | 1 1 1 1 | 6 2 1 1 | 6 2 | (-) 17 | -0.031873 | | 1 1 1 1 | 9 2 1 1 | 9 2 | (-) 38 | 0.047446 | | 1 1 1 1 | 4 3 1 1 | 4 3 | (-) 9 | -0.025246 | | 1 1 1 1 | 9 3 1 1 | 9 3 | (-) 39 | 0.029901 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9731 Printed all single excitations greater than 0.198440 Printed all double excitations greater than 0.024934 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 6.9484 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8615 % Double Excitation Contribution (+/-): 0.0000 % / 2.1385 % ||T1||/||T2|| : 6.7648 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 1 | 1 | | -0.400019 | | 1 1 | 2 1 | 2 | | -0.310205 | | 1 1 | 3 1 | 3 | | 0.798889 | | 1 1 | 4 1 | 4 | | -0.243245 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.048588 | | 1 1 1 1 | 3 1 1 1 | 3 1 | (-) 4 | -0.041893 | | 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | 0.036334 | | 1 1 1 1 | 9 1 1 1 | 9 1 | (-) 37 | -0.031882 | | 1 1 1 1 | 3 2 1 1 | 3 2 | (-) 5 | 0.056099 | | 1 1 1 1 | 4 3 1 1 | 4 3 | (-) 9 | -0.049973 | | 1 1 1 1 | 6 3 1 1 | 6 3 | (-) 18 | -0.041617 | | 1 1 1 1 | 9 3 1 1 | 9 3 | (-) 39 | 0.055809 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9852 Printed all single excitations greater than 0.197850 Printed all double excitations greater than 0.029247 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 297 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 0.1749644359 4.7610244881 2 0.2618479609 7.1252454673 3 0.3378065758 9.1921845220 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -7.845627304941852 @@ 2 2 -7.758743779981125 @@ 2 3 -7.682785165061432 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.7610 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.5592 % Double Excitation Contribution : 9.4408 % ||T1||/||T2|| : 3.0971 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 1 | 1 | | 0.802684 | | 2 1 | 2 1 | 2 | | 0.482477 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | 0.098970 | | 2 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.116039 | | 2 1 1 1 | 4 1 1 1 | 4 1 | 4 | -0.105079 | | 2 1 1 1 | 6 1 1 1 | 6 1 | 6 | -0.088443 | | 2 1 1 1 | 9 1 1 1 | 9 1 | 9 | 0.115852 | | 2 1 1 1 | 1 3 1 1 | 1 3 | 23 | 0.066321 | | 2 1 1 1 | 2 3 1 1 | 2 3 | 24 | -0.070518 | | 2 1 1 1 | 4 3 1 1 | 4 3 | 26 | -0.074399 | | 2 1 1 1 | 9 3 1 1 | 9 3 | 31 | 0.073213 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9762 Printed all single excitations greater than 0.190325 Printed all double excitations greater than 0.061452 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.1252 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.3093 % Double Excitation Contribution : 8.6907 % ||T1||/||T2|| : 3.2414 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 1 | 1 | | -0.510859 | | 2 1 | 2 1 | 2 | | 0.781833 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.075842 | | 2 1 1 1 | 6 1 1 1 | 6 1 | 6 | 0.061520 | | 2 1 1 1 | 9 1 1 1 | 9 1 | 9 | -0.068867 | | 2 1 1 1 | 1 3 1 1 | 1 3 | 23 | 0.094682 | | 2 1 1 1 | 2 3 1 1 | 2 3 | 24 | -0.106348 | | 2 1 1 1 | 4 3 1 1 | 4 3 | 26 | -0.106115 | | 2 1 1 1 | 6 3 1 1 | 6 3 | 28 | -0.081002 | | 2 1 1 1 | 9 3 1 1 | 9 3 | 31 | 0.114575 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9684 Printed all single excitations greater than 0.191112 Printed all double excitations greater than 0.058960 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.1922 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.1666 % Double Excitation Contribution : 8.8334 % ||T1||/||T2|| : 3.2126 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 3 1 | 3 | | 0.937535 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 5 1 1 | 1 5 | 45 | 0.098486 | | 2 1 1 1 | 2 5 1 1 | 2 5 | 46 | -0.132240 | | 2 1 1 1 | 4 5 1 1 | 4 5 | 48 | -0.112123 | | 2 1 1 1 | 6 5 1 1 | 6 5 | 50 | -0.117892 | | 2 1 1 1 | 9 5 1 1 | 9 5 | 53 | 0.130999 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9746 Printed all single excitations greater than 0.190962 Printed all double excitations greater than 0.059442 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 583 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 0.1603131490 4.3623426921 2 0.2553301388 6.9478865083 3 0.3177815186 8.6472749987 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -7.860278591806076 @@ 2 2 -7.765261601993958 @@ 2 3 -7.702810222188288 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.3623 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2980 % Double Excitation Contribution (+/-): 0.0000 % / 1.7020 % ||T1||/||T2|| : 7.5995 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 1 | 1 | | 0.760577 | | 2 1 | 2 1 | 2 | | 0.555911 | | 2 1 | 3 1 | 3 | | 0.267468 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.040201 | | 2 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.049201 | | 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | 0.042568 | | 2 1 1 1 | 6 1 1 1 | 6 1 | (-) 6 | 0.038236 | | 2 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.050442 | | 2 1 1 1 | 1 3 1 1 | 1 3 | (-) 23 | -0.026628 | | 2 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | 0.031573 | | 2 1 1 1 | 4 3 1 1 | 4 3 | (-) 26 | 0.029522 | | 2 1 1 1 | 9 3 1 1 | 9 3 | (-) 31 | -0.034263 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9862 Printed all single excitations greater than 0.198291 Printed all double excitations greater than 0.026092 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.9479 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9234 % Double Excitation Contribution (+/-): 0.0000 % / 2.0766 % ||T1||/||T2|| : 6.8669 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 1 | 1 | | -0.621378 | | 2 1 | 2 1 | 2 | | 0.710683 | | 2 1 | 3 1 | 3 | | 0.209546 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.036873 | | 2 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.046265 | | 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.038641 | | 2 1 1 1 | 6 1 1 1 | 6 1 | (-) 6 | -0.038115 | | 2 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | 0.046343 | | 2 1 1 1 | 1 3 1 1 | 1 3 | (-) 23 | -0.039005 | | 2 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | 0.047153 | | 2 1 1 1 | 4 3 1 1 | 4 3 | (-) 26 | 0.039576 | | 2 1 1 1 | 6 3 1 1 | 6 3 | (-) 28 | 0.034781 | | 2 1 1 1 | 9 3 1 1 | 9 3 | (-) 31 | -0.045517 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9758 Printed all single excitations greater than 0.197912 Printed all double excitations greater than 0.028821 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.6473 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0833 % Double Excitation Contribution (+/-): 0.0000 % / 1.9167 % ||T1||/||T2|| : 7.1536 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 2 1 | 2 | | -0.322040 | | 2 1 | 3 1 | 3 | | 0.921745 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 9 3 1 1 | 9 3 | (-) 31 | 0.029434 | | 2 1 1 1 | 1 5 1 1 | 1 5 | (-) 45 | -0.052879 | | 2 1 1 1 | 2 5 1 1 | 2 5 | (-) 46 | 0.057576 | | 2 1 1 1 | 4 5 1 1 | 4 5 | (-) 48 | 0.048467 | | 2 1 1 1 | 6 5 1 1 | 6 5 | (-) 50 | 0.038804 | | 2 1 1 1 | 9 5 1 1 | 9 5 | (-) 53 | -0.055751 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9835 Printed all single excitations greater than 0.198074 Printed all double excitations greater than 0.027689 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 297 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 0.1749644359 4.7610244881 2 0.2618479609 7.1252454673 3 0.3378065758 9.1921845220 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -7.845627304941852 @@ 3 2 -7.758743779981128 @@ 3 3 -7.682785165061434 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.7610 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.5592 % Double Excitation Contribution : 9.4408 % ||T1||/||T2|| : 3.0971 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 1 | 1 | | 0.802684 | | 3 1 | 2 1 | 2 | | 0.482477 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | 0.098970 | | 3 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.116039 | | 3 1 1 1 | 4 1 1 1 | 4 1 | 4 | -0.105079 | | 3 1 1 1 | 6 1 1 1 | 6 1 | 6 | -0.088443 | | 3 1 1 1 | 9 1 1 1 | 9 1 | 9 | 0.115852 | | 3 1 1 1 | 1 3 1 1 | 1 3 | 23 | 0.066321 | | 3 1 1 1 | 2 3 1 1 | 2 3 | 24 | -0.070518 | | 3 1 1 1 | 4 3 1 1 | 4 3 | 26 | -0.074399 | | 3 1 1 1 | 9 3 1 1 | 9 3 | 31 | 0.073213 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9762 Printed all single excitations greater than 0.190325 Printed all double excitations greater than 0.061452 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.1252 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.3093 % Double Excitation Contribution : 8.6907 % ||T1||/||T2|| : 3.2414 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 1 | 1 | | -0.510859 | | 3 1 | 2 1 | 2 | | 0.781833 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.075842 | | 3 1 1 1 | 6 1 1 1 | 6 1 | 6 | 0.061520 | | 3 1 1 1 | 9 1 1 1 | 9 1 | 9 | -0.068867 | | 3 1 1 1 | 1 3 1 1 | 1 3 | 23 | 0.094682 | | 3 1 1 1 | 2 3 1 1 | 2 3 | 24 | -0.106348 | | 3 1 1 1 | 4 3 1 1 | 4 3 | 26 | -0.106115 | | 3 1 1 1 | 6 3 1 1 | 6 3 | 28 | -0.081002 | | 3 1 1 1 | 9 3 1 1 | 9 3 | 31 | 0.114575 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9684 Printed all single excitations greater than 0.191112 Printed all double excitations greater than 0.058960 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.1922 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.1666 % Double Excitation Contribution : 8.8334 % ||T1||/||T2|| : 3.2126 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 3 1 | 3 | | 0.937535 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 5 1 1 | 1 5 | 45 | 0.098486 | | 3 1 1 1 | 2 5 1 1 | 2 5 | 46 | -0.132240 | | 3 1 1 1 | 4 5 1 1 | 4 5 | 48 | -0.112123 | | 3 1 1 1 | 6 5 1 1 | 6 5 | 50 | -0.117892 | | 3 1 1 1 | 9 5 1 1 | 9 5 | 53 | 0.130999 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9746 Printed all single excitations greater than 0.190962 Printed all double excitations greater than 0.059442 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 583 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 0.1603131490 4.3623426921 2 0.2553301388 6.9478865083 3 0.3177815186 8.6472749987 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -7.860278591806076 @@ 3 2 -7.765261601993959 @@ 3 3 -7.702810222188289 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.3623 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2980 % Double Excitation Contribution (+/-): 0.0000 % / 1.7020 % ||T1||/||T2|| : 7.5995 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 1 | 1 | | 0.760577 | | 3 1 | 2 1 | 2 | | 0.555911 | | 3 1 | 3 1 | 3 | | 0.267468 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.040201 | | 3 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.049201 | | 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | 0.042568 | | 3 1 1 1 | 6 1 1 1 | 6 1 | (-) 6 | 0.038236 | | 3 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.050442 | | 3 1 1 1 | 1 3 1 1 | 1 3 | (-) 23 | -0.026628 | | 3 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | 0.031573 | | 3 1 1 1 | 4 3 1 1 | 4 3 | (-) 26 | 0.029522 | | 3 1 1 1 | 9 3 1 1 | 9 3 | (-) 31 | -0.034263 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9862 Printed all single excitations greater than 0.198291 Printed all double excitations greater than 0.026092 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.9479 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9234 % Double Excitation Contribution (+/-): 0.0000 % / 2.0766 % ||T1||/||T2|| : 6.8669 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 1 | 1 | | -0.621378 | | 3 1 | 2 1 | 2 | | 0.710683 | | 3 1 | 3 1 | 3 | | 0.209546 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.036873 | | 3 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.046265 | | 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.038641 | | 3 1 1 1 | 6 1 1 1 | 6 1 | (-) 6 | -0.038115 | | 3 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | 0.046343 | | 3 1 1 1 | 1 3 1 1 | 1 3 | (-) 23 | -0.039005 | | 3 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | 0.047153 | | 3 1 1 1 | 4 3 1 1 | 4 3 | (-) 26 | 0.039576 | | 3 1 1 1 | 6 3 1 1 | 6 3 | (-) 28 | 0.034781 | | 3 1 1 1 | 9 3 1 1 | 9 3 | (-) 31 | -0.045517 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9758 Printed all single excitations greater than 0.197912 Printed all double excitations greater than 0.028821 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.6473 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0833 % Double Excitation Contribution (+/-): 0.0000 % / 1.9167 % ||T1||/||T2|| : 7.1536 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 2 1 | 2 | | -0.322040 | | 3 1 | 3 1 | 3 | | 0.921745 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 9 3 1 1 | 9 3 | (-) 31 | 0.029434 | | 3 1 1 1 | 1 5 1 1 | 1 5 | (-) 45 | -0.052879 | | 3 1 1 1 | 2 5 1 1 | 2 5 | (-) 46 | 0.057576 | | 3 1 1 1 | 4 5 1 1 | 4 5 | (-) 48 | 0.048467 | | 3 1 1 1 | 6 5 1 1 | 6 5 | (-) 50 | 0.038804 | | 3 1 1 1 | 9 5 1 1 | 9 5 | (-) 53 | -0.055751 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9835 Printed all single excitations greater than 0.198074 Printed all double excitations greater than 0.027689 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 213 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 0.3339747522 9.0879152979 2 0.5780729193 15.7301643077 3 0.6984607751 19.0060845065 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -7.686616988656972 @@ 4 2 -7.442518821561147 @@ 4 3 -7.322130965744996 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.0879 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.8963 % Double Excitation Contribution : 9.1037 % ||T1||/||T2|| : 3.1598 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 1 | 1 | | 0.950027 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 1 1 1 | 1 1 | 122 | 0.110527 | | 4 1 1 1 | 2 1 1 1 | 2 1 | 123 | -0.131526 | | 4 1 1 1 | 4 1 1 1 | 4 1 | 125 | -0.119326 | | 4 1 1 1 | 2 2 1 1 | 2 2 | 127 | -0.101290 | | 4 1 1 1 | 1 3 1 1 | 1 3 | 130 | 0.133326 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9871 Printed all single excitations greater than 0.190679 Printed all double excitations greater than 0.060345 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.7302 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.5614 % Double Excitation Contribution : 98.4386 % ||T1||/||T2|| : 0.1259 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 1 | 1 | | -0.035898 | | 4 1 | 3 1 | 3 | | -0.118287 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 1 1 | 1 1 | 1 | -0.378293 | | 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | -0.372851 | | 3 2 1 1 | 3 1 1 1 | 3 1 | 3 | -0.280251 | | 3 2 1 1 | 1 2 1 1 | 1 2 | 12 | -0.372851 | | 3 2 1 1 | 2 2 1 1 | 2 2 | 13 | -0.311983 | | 3 2 1 1 | 3 2 1 1 | 3 2 | 14 | -0.247809 | | 3 2 1 1 | 1 3 1 1 | 1 3 | 23 | -0.280251 | | 3 2 1 1 | 2 3 1 1 | 2 3 | 24 | -0.247809 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9020 Printed all single excitations greater than 0.024992 Printed all double excitations greater than 0.198432 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.0061 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 4.4458 % Double Excitation Contribution : 95.5542 % ||T1||/||T2|| : 0.2157 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 2 1 | 2 | | -0.068745 | | 4 1 | 3 1 | 3 | | -0.197033 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 1 1 | 1 1 | 1 | 0.514295 | | 3 2 1 1 | 2 2 1 1 | 2 2 | 13 | -0.493753 | | 3 2 1 1 | 3 2 1 1 | 3 2 | 14 | -0.289203 | | 3 2 1 1 | 2 3 1 1 | 2 3 | 24 | -0.289204 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.8480 Printed all single excitations greater than 0.042170 Printed all double excitations greater than 0.195504 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 422 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 0.3338609171 9.0848176875 2 0.5705510431 15.5254836439 3 0.6811647005 18.5354343752 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -7.686730823747019 @@ 4 2 -7.450040697779827 @@ 4 3 -7.339427040347567 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.0848 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8343 % Double Excitation Contribution (+/-): 0.0000 % / 2.1657 % ||T1||/||T2|| : 6.7212 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 1 | 1 | | 0.985216 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 1 1 1 | 1 1 | (-) 122 | -0.056310 | | 4 1 1 1 | 2 1 1 1 | 2 1 | (-) 123 | 0.067277 | | 4 1 1 1 | 4 1 1 1 | 4 1 | (-) 125 | 0.060141 | | 4 1 1 1 | 2 2 1 1 | 2 2 | (-) 127 | 0.051986 | | 4 1 1 1 | 1 3 1 1 | 1 3 | (-) 130 | -0.068992 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9947 Printed all single excitations greater than 0.197822 Printed all double excitations greater than 0.029432 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.5255 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0000 % Double Excitation Contribution (+/-): 0.0000 % / 100.0000 % ||T1||/||T2|| : 0.0000 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.380944 | | 3 2 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.377699 | | 3 2 1 1 | 3 1 1 1 | 3 1 | (-) 3 | -0.292362 | | 3 2 1 1 | 1 2 1 1 | 1 2 | (-) 12 | -0.377699 | | 3 2 1 1 | 2 2 1 1 | 2 2 | (-) 13 | -0.325542 | | 3 2 1 1 | 3 2 1 1 | 3 2 | (-) 14 | -0.264834 | | 3 2 1 1 | 1 3 1 1 | 1 3 | (-) 23 | -0.292362 | | 3 2 1 1 | 2 3 1 1 | 2 3 | (-) 24 | -0.264834 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9207 Printed all single excitations greater than 0.001000 Printed all double excitations greater than 0.200000 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 18.5354 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.6172 % Double Excitation Contribution (+/-): 0.0000 % / 99.3828 % ||T1||/||T2|| : 0.0788 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 1 | 1 | | -0.018558 | | 4 1 | 2 1 | 2 | | 0.054220 | | 4 1 | 3 1 | 3 | | 0.053726 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.516755 | | 3 2 1 1 | 3 1 1 1 | 3 1 | (-) 3 | 0.354645 | | 3 2 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.244049 | | 3 2 1 1 | 1 2 1 1 | 1 2 | (-) 12 | -0.516755 | | 3 2 1 1 | 1 3 1 1 | 1 3 | (-) 23 | -0.354645 | | 3 2 1 1 | 1 4 1 1 | 1 4 | (-) 34 | 0.244049 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9544 Printed all single excitations greater than 0.015713 Printed all double excitations greater than 0.199382 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 22 Number of t2 amplitudes : 395 Total number of amplitudes in ccsd : 417 Iter. 1: Coupled cluster RSTAR energy : -8.0205917408333498 Iter. 1: Coupled cluster CC3 energy : -8.0205917480739206 CC3 energy converged to within 0.10D-07 is -8.020591748074 Final 2-norm of the CC vector function: 2.29158651D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -7.9845965056 Total RSTAR energy: -8.0205917408 Total CC3 energy: -8.0205917481 +--------------------------------------------+ ! 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: 417 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= 0.257272 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1390358468 3.7833578460 2 0.2355485910 6.4096032103 3 0.2572717747 7.0007211088 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -7.881555901283539 @@ 1 2 -7.785043157054576 @@ 1 3 -7.763319973336693 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.7834 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.9347 % Double Excitation Contribution : 9.0653 % ||T1||/||T2|| : 3.1672 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 1 | 1 | | 0.878784 | | 1 1 | 2 1 | 2 | | -0.208664 | | 1 1 | 3 1 | 3 | | 0.279084 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 1 1 | 1 1 | 1 | 0.102609 | | 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.145355 | | 1 1 1 1 | 4 1 1 1 | 4 1 | 7 | -0.123815 | | 1 1 1 1 | 6 1 1 1 | 6 1 | 16 | -0.093515 | | 1 1 1 1 | 9 1 1 1 | 9 1 | 37 | 0.124836 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9823 Printed all single excitations greater than 0.190719 Printed all double excitations greater than 0.060217 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.4096 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.9166 % Double Excitation Contribution : 8.0834 % ||T1||/||T2|| : 3.3721 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 1 | 2 | | 0.845148 | | 1 1 | 3 1 | 3 | | 0.433354 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.081260 | | 1 1 1 1 | 2 2 1 1 | 2 2 | 3 | -0.118689 | | 1 1 1 1 | 3 2 1 1 | 3 2 | 5 | -0.075437 | | 1 1 1 1 | 4 2 1 1 | 4 2 | 8 | -0.090938 | | 1 1 1 1 | 6 2 1 1 | 6 2 | 17 | -0.105209 | | 1 1 1 1 | 9 2 1 1 | 9 2 | 38 | 0.109073 | | 1 1 1 1 | 9 3 1 1 | 9 3 | 39 | 0.059177 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9814 Printed all single excitations greater than 0.191746 Printed all double excitations greater than 0.056863 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.0007 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.8868 % Double Excitation Contribution : 8.1132 % ||T1||/||T2|| : 3.3653 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 1 | 1 | | -0.363426 | | 1 1 | 2 1 | 2 | | -0.370287 | | 1 1 | 3 1 | 3 | | 0.787489 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 1 1 | 3 1 | 4 | 0.099415 | | 1 1 1 1 | 3 2 1 1 | 3 2 | 5 | -0.106165 | | 1 1 1 1 | 4 2 1 1 | 4 2 | 8 | 0.061377 | | 1 1 1 1 | 4 3 1 1 | 4 3 | 9 | -0.099209 | | 1 1 1 1 | 6 3 1 1 | 6 3 | 18 | -0.084547 | | 1 1 1 1 | 9 3 1 1 | 9 3 | 39 | 0.113617 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9717 Printed all single excitations greater than 0.191715 Printed all double excitations greater than 0.056967 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= 0.257272 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.139036 3.783358 2 0.235549 6.409603 3 0.257272 7.000721 Converged root to diff. 0.000000 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 3 -7.763319973336693 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.7834 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.9347 % Double Excitation Contribution : 9.0653 % ||T1||/||T2|| : 3.1672 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 1 | 1 | | 0.878784 | | 1 1 | 2 1 | 2 | | -0.208664 | | 1 1 | 3 1 | 3 | | 0.279084 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 1 1 | 1 1 | 1 | 0.102609 | | 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.145355 | | 1 1 1 1 | 4 1 1 1 | 4 1 | 7 | -0.123815 | | 1 1 1 1 | 6 1 1 1 | 6 1 | 16 | -0.093515 | | 1 1 1 1 | 9 1 1 1 | 9 1 | 37 | 0.124836 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9823 Printed all single excitations greater than 0.190719 Printed all double excitations greater than 0.060217 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.4096 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.9166 % Double Excitation Contribution : 8.0834 % ||T1||/||T2|| : 3.3721 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 1 | 2 | | 0.845148 | | 1 1 | 3 1 | 3 | | 0.433354 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.081260 | | 1 1 1 1 | 2 2 1 1 | 2 2 | 3 | -0.118689 | | 1 1 1 1 | 3 2 1 1 | 3 2 | 5 | -0.075437 | | 1 1 1 1 | 4 2 1 1 | 4 2 | 8 | -0.090938 | | 1 1 1 1 | 6 2 1 1 | 6 2 | 17 | -0.105209 | | 1 1 1 1 | 9 2 1 1 | 9 2 | 38 | 0.109073 | | 1 1 1 1 | 9 3 1 1 | 9 3 | 39 | 0.059177 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9814 Printed all single excitations greater than 0.191746 Printed all double excitations greater than 0.056863 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.0007 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.8868 % Double Excitation Contribution : 8.1132 % ||T1||/||T2|| : 3.3653 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 1 | 1 | | -0.363426 | | 1 1 | 2 1 | 2 | | -0.370287 | | 1 1 | 3 1 | 3 | | 0.787489 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 1 1 | 3 1 | 4 | 0.099415 | | 1 1 1 1 | 3 2 1 1 | 3 2 | 5 | -0.106165 | | 1 1 1 1 | 4 2 1 1 | 4 2 | 8 | 0.061377 | | 1 1 1 1 | 4 3 1 1 | 4 3 | 9 | -0.099209 | | 1 1 1 1 | 6 3 1 1 | 6 3 | 18 | -0.084547 | | 1 1 1 1 | 9 3 1 1 | 9 3 | 39 | 0.113617 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9717 Printed all single excitations greater than 0.191715 Printed all double excitations greater than 0.056967 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= 0.235549 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.139036 3.783358 2 0.235549 6.409603 Converged root to diff. 0.000000 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -7.785043157054576 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.7834 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.9347 % Double Excitation Contribution : 9.0653 % ||T1||/||T2|| : 3.1672 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 1 | 1 | | 0.878784 | | 1 1 | 2 1 | 2 | | -0.208664 | | 1 1 | 3 1 | 3 | | 0.279084 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 1 1 | 1 1 | 1 | 0.102609 | | 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.145355 | | 1 1 1 1 | 4 1 1 1 | 4 1 | 7 | -0.123815 | | 1 1 1 1 | 6 1 1 1 | 6 1 | 16 | -0.093515 | | 1 1 1 1 | 9 1 1 1 | 9 1 | 37 | 0.124836 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9823 Printed all single excitations greater than 0.190719 Printed all double excitations greater than 0.060217 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.4096 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.9166 % Double Excitation Contribution : 8.0834 % ||T1||/||T2|| : 3.3721 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 1 | 2 | | 0.845148 | | 1 1 | 3 1 | 3 | | 0.433354 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.081260 | | 1 1 1 1 | 2 2 1 1 | 2 2 | 3 | -0.118689 | | 1 1 1 1 | 3 2 1 1 | 3 2 | 5 | -0.075437 | | 1 1 1 1 | 4 2 1 1 | 4 2 | 8 | -0.090938 | | 1 1 1 1 | 6 2 1 1 | 6 2 | 17 | -0.105209 | | 1 1 1 1 | 9 2 1 1 | 9 2 | 38 | 0.109073 | | 1 1 1 1 | 9 3 1 1 | 9 3 | 39 | 0.059177 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9814 Printed all single excitations greater than 0.191746 Printed all double excitations greater than 0.056863 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.139036 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.139036 3.783358 Converged root to diff. 0.000000 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -7.881555901283540 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.7834 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.9347 % Double Excitation Contribution : 9.0653 % ||T1||/||T2|| : 3.1672 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 1 | 1 | | 0.878784 | | 1 1 | 2 1 | 2 | | -0.208664 | | 1 1 | 3 1 | 3 | | 0.279084 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 1 1 | 1 1 | 1 | 0.102609 | | 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.145355 | | 1 1 1 1 | 4 1 1 1 | 4 1 | 7 | -0.123815 | | 1 1 1 1 | 6 1 1 1 | 6 1 | 16 | -0.093515 | | 1 1 1 1 | 9 1 1 1 | 9 1 | 37 | 0.124836 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9823 Printed all single excitations greater than 0.190719 Printed all double excitations greater than 0.060217 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 812 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= 0.255348 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1260003719 3.4286445299 2 0.2153471737 5.8598946823 3 0.2553475791 6.9483610833 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -7.894591376190035 @@ 1 2 -7.805244574367507 @@ 1 3 -7.765244168925745 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.4286 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7211 % Double Excitation Contribution (+/-): 0.0000 % / 1.2789 % ||T1||/||T2|| : 8.7861 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 1 | 1 | | 0.868469 | | 1 1 | 2 1 | 2 | | -0.336321 | | 1 1 | 3 1 | 3 | | 0.229286 | | 1 1 | 4 1 | 4 | | -0.213507 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.040192 | | 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | -0.043836 | | 1 1 1 1 | 6 1 1 1 | 6 1 | (-) 16 | -0.038816 | | 1 1 1 1 | 9 1 1 1 | 9 1 | (-) 37 | 0.057576 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9868 Printed all single excitations greater than 0.198717 Printed all double excitations greater than 0.022617 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.8599 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4457 % Double Excitation Contribution (+/-): 0.0000 % / 1.5543 % ||T1||/||T2|| : 7.9584 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 1 | 1 | | 0.225680 | | 1 1 | 2 1 | 2 | | 0.797349 | | 1 1 | 3 1 | 3 | | 0.456356 | | 1 1 | 6 1 | 6 | | 0.204134 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.060112 | | 1 1 1 1 | 3 1 1 1 | 3 1 | (-) 4 | -0.026639 | | 1 1 1 1 | 4 2 1 1 | 4 2 | (-) 8 | -0.034367 | | 1 1 1 1 | 6 2 1 1 | 6 2 | (-) 17 | -0.031873 | | 1 1 1 1 | 9 2 1 1 | 9 2 | (-) 38 | 0.047446 | | 1 1 1 1 | 4 3 1 1 | 4 3 | (-) 9 | -0.025246 | | 1 1 1 1 | 9 3 1 1 | 9 3 | (-) 39 | 0.029901 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9731 Printed all single excitations greater than 0.198440 Printed all double excitations greater than 0.024934 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 6.9484 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8615 % Double Excitation Contribution (+/-): 0.0000 % / 2.1385 % ||T1||/||T2|| : 6.7648 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 1 | 1 | | -0.400019 | | 1 1 | 2 1 | 2 | | -0.310205 | | 1 1 | 3 1 | 3 | | 0.798889 | | 1 1 | 4 1 | 4 | | -0.243245 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.048588 | | 1 1 1 1 | 3 1 1 1 | 3 1 | (-) 4 | -0.041893 | | 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | 0.036334 | | 1 1 1 1 | 9 1 1 1 | 9 1 | (-) 37 | -0.031882 | | 1 1 1 1 | 3 2 1 1 | 3 2 | (-) 5 | 0.056099 | | 1 1 1 1 | 4 3 1 1 | 4 3 | (-) 9 | -0.049973 | | 1 1 1 1 | 6 3 1 1 | 6 3 | (-) 18 | -0.041617 | | 1 1 1 1 | 9 3 1 1 | 9 3 | (-) 39 | 0.055809 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9852 Printed all single excitations greater than 0.197850 Printed all double excitations greater than 0.029247 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= 0.255348 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.126000 3.428645 2 0.215347 5.859895 3 0.255348 6.948361 Converged root to diff. 0.000000 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 3 -7.765244168925746 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.4286 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7211 % Double Excitation Contribution (+/-): 0.0000 % / 1.2789 % ||T1||/||T2|| : 8.7861 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 1 | 1 | | 0.868469 | | 1 1 | 2 1 | 2 | | -0.336321 | | 1 1 | 3 1 | 3 | | 0.229286 | | 1 1 | 4 1 | 4 | | -0.213507 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.040192 | | 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | -0.043836 | | 1 1 1 1 | 6 1 1 1 | 6 1 | (-) 16 | -0.038816 | | 1 1 1 1 | 9 1 1 1 | 9 1 | (-) 37 | 0.057576 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9868 Printed all single excitations greater than 0.198717 Printed all double excitations greater than 0.022617 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.8599 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4457 % Double Excitation Contribution (+/-): 0.0000 % / 1.5543 % ||T1||/||T2|| : 7.9584 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 1 | 1 | | 0.225680 | | 1 1 | 2 1 | 2 | | 0.797349 | | 1 1 | 3 1 | 3 | | 0.456356 | | 1 1 | 6 1 | 6 | | 0.204134 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.060112 | | 1 1 1 1 | 3 1 1 1 | 3 1 | (-) 4 | -0.026639 | | 1 1 1 1 | 4 2 1 1 | 4 2 | (-) 8 | -0.034367 | | 1 1 1 1 | 6 2 1 1 | 6 2 | (-) 17 | -0.031873 | | 1 1 1 1 | 9 2 1 1 | 9 2 | (-) 38 | 0.047446 | | 1 1 1 1 | 4 3 1 1 | 4 3 | (-) 9 | -0.025246 | | 1 1 1 1 | 9 3 1 1 | 9 3 | (-) 39 | 0.029901 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9731 Printed all single excitations greater than 0.198440 Printed all double excitations greater than 0.024934 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 6.9484 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8615 % Double Excitation Contribution (+/-): 0.0000 % / 2.1385 % ||T1||/||T2|| : 6.7648 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 1 | 1 | | -0.400019 | | 1 1 | 2 1 | 2 | | -0.310205 | | 1 1 | 3 1 | 3 | | 0.798889 | | 1 1 | 4 1 | 4 | | -0.243245 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.048588 | | 1 1 1 1 | 3 1 1 1 | 3 1 | (-) 4 | -0.041893 | | 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | 0.036334 | | 1 1 1 1 | 9 1 1 1 | 9 1 | (-) 37 | -0.031882 | | 1 1 1 1 | 3 2 1 1 | 3 2 | (-) 5 | 0.056099 | | 1 1 1 1 | 4 3 1 1 | 4 3 | (-) 9 | -0.049973 | | 1 1 1 1 | 6 3 1 1 | 6 3 | (-) 18 | -0.041617 | | 1 1 1 1 | 9 3 1 1 | 9 3 | (-) 39 | 0.055809 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9852 Printed all single excitations greater than 0.197850 Printed all double excitations greater than 0.029247 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= 0.215347 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.126000 3.428645 2 0.215347 5.859895 Converged root to diff. -0.000000 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -7.805244574367507 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.4286 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7211 % Double Excitation Contribution (+/-): 0.0000 % / 1.2789 % ||T1||/||T2|| : 8.7861 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 1 | 1 | | 0.868469 | | 1 1 | 2 1 | 2 | | -0.336321 | | 1 1 | 3 1 | 3 | | 0.229286 | | 1 1 | 4 1 | 4 | | -0.213507 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.040192 | | 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | -0.043836 | | 1 1 1 1 | 6 1 1 1 | 6 1 | (-) 16 | -0.038816 | | 1 1 1 1 | 9 1 1 1 | 9 1 | (-) 37 | 0.057576 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9868 Printed all single excitations greater than 0.198717 Printed all double excitations greater than 0.022617 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.8599 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4457 % Double Excitation Contribution (+/-): 0.0000 % / 1.5543 % ||T1||/||T2|| : 7.9584 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 1 | 1 | | 0.225680 | | 1 1 | 2 1 | 2 | | 0.797349 | | 1 1 | 3 1 | 3 | | 0.456356 | | 1 1 | 6 1 | 6 | | 0.204134 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.060112 | | 1 1 1 1 | 3 1 1 1 | 3 1 | (-) 4 | -0.026639 | | 1 1 1 1 | 4 2 1 1 | 4 2 | (-) 8 | -0.034367 | | 1 1 1 1 | 6 2 1 1 | 6 2 | (-) 17 | -0.031873 | | 1 1 1 1 | 9 2 1 1 | 9 2 | (-) 38 | 0.047446 | | 1 1 1 1 | 4 3 1 1 | 4 3 | (-) 9 | -0.025246 | | 1 1 1 1 | 9 3 1 1 | 9 3 | (-) 39 | 0.029901 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9731 Printed all single excitations greater than 0.198440 Printed all double excitations greater than 0.024934 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.126000 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.126000 3.428645 Converged root to diff. 0.000000 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -7.894591376190035 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.4286 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7211 % Double Excitation Contribution (+/-): 0.0000 % / 1.2789 % ||T1||/||T2|| : 8.7861 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 1 | 1 | | 0.868469 | | 1 1 | 2 1 | 2 | | -0.336321 | | 1 1 | 3 1 | 3 | | 0.229286 | | 1 1 | 4 1 | 4 | | -0.213507 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.040192 | | 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | -0.043836 | | 1 1 1 1 | 6 1 1 1 | 6 1 | (-) 16 | -0.038816 | | 1 1 1 1 | 9 1 1 1 | 9 1 | (-) 37 | 0.057576 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9868 Printed all single excitations greater than 0.198717 Printed all double excitations greater than 0.022617 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 297 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= 0.337807 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1749644387 4.7610245655 2 0.2618479636 7.1252455409 3 0.3378065776 9.1921845704 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -7.845627309340444 @@ 2 2 -7.758743784518717 @@ 2 3 -7.682785170521282 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.7610 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.5592 % Double Excitation Contribution : 9.4408 % ||T1||/||T2|| : 3.0971 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 1 | 1 | | 0.802684 | | 2 1 | 2 1 | 2 | | 0.482477 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | 0.098970 | | 2 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.116039 | | 2 1 1 1 | 4 1 1 1 | 4 1 | 4 | -0.105079 | | 2 1 1 1 | 6 1 1 1 | 6 1 | 6 | -0.088443 | | 2 1 1 1 | 9 1 1 1 | 9 1 | 9 | 0.115852 | | 2 1 1 1 | 1 3 1 1 | 1 3 | 23 | 0.066321 | | 2 1 1 1 | 2 3 1 1 | 2 3 | 24 | -0.070518 | | 2 1 1 1 | 4 3 1 1 | 4 3 | 26 | -0.074399 | | 2 1 1 1 | 9 3 1 1 | 9 3 | 31 | 0.073213 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9762 Printed all single excitations greater than 0.190325 Printed all double excitations greater than 0.061452 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.1252 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.3093 % Double Excitation Contribution : 8.6907 % ||T1||/||T2|| : 3.2414 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 1 | 1 | | -0.510859 | | 2 1 | 2 1 | 2 | | 0.781833 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.075842 | | 2 1 1 1 | 6 1 1 1 | 6 1 | 6 | 0.061520 | | 2 1 1 1 | 9 1 1 1 | 9 1 | 9 | -0.068867 | | 2 1 1 1 | 1 3 1 1 | 1 3 | 23 | 0.094682 | | 2 1 1 1 | 2 3 1 1 | 2 3 | 24 | -0.106348 | | 2 1 1 1 | 4 3 1 1 | 4 3 | 26 | -0.106115 | | 2 1 1 1 | 6 3 1 1 | 6 3 | 28 | -0.081002 | | 2 1 1 1 | 9 3 1 1 | 9 3 | 31 | 0.114575 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9684 Printed all single excitations greater than 0.191112 Printed all double excitations greater than 0.058960 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.1922 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.1666 % Double Excitation Contribution : 8.8334 % ||T1||/||T2|| : 3.2126 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 3 1 | 3 | | 0.937535 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 5 1 1 | 1 5 | 45 | 0.098486 | | 2 1 1 1 | 2 5 1 1 | 2 5 | 46 | -0.132240 | | 2 1 1 1 | 4 5 1 1 | 4 5 | 48 | -0.112123 | | 2 1 1 1 | 6 5 1 1 | 6 5 | 50 | -0.117892 | | 2 1 1 1 | 9 5 1 1 | 9 5 | 53 | 0.130999 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9746 Printed all single excitations greater than 0.190962 Printed all double excitations greater than 0.059442 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= 0.337807 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.174964 4.761025 2 0.261848 7.125246 3 0.337807 9.192185 Converged root to diff. -0.000000 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 3 -7.682785170521282 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.7610 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.5592 % Double Excitation Contribution : 9.4408 % ||T1||/||T2|| : 3.0971 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 1 | 1 | | 0.802684 | | 2 1 | 2 1 | 2 | | 0.482477 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | 0.098970 | | 2 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.116039 | | 2 1 1 1 | 4 1 1 1 | 4 1 | 4 | -0.105079 | | 2 1 1 1 | 6 1 1 1 | 6 1 | 6 | -0.088443 | | 2 1 1 1 | 9 1 1 1 | 9 1 | 9 | 0.115852 | | 2 1 1 1 | 1 3 1 1 | 1 3 | 23 | 0.066321 | | 2 1 1 1 | 2 3 1 1 | 2 3 | 24 | -0.070518 | | 2 1 1 1 | 4 3 1 1 | 4 3 | 26 | -0.074399 | | 2 1 1 1 | 9 3 1 1 | 9 3 | 31 | 0.073213 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9762 Printed all single excitations greater than 0.190325 Printed all double excitations greater than 0.061452 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.1252 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.3093 % Double Excitation Contribution : 8.6907 % ||T1||/||T2|| : 3.2414 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 1 | 1 | | -0.510859 | | 2 1 | 2 1 | 2 | | 0.781833 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.075842 | | 2 1 1 1 | 6 1 1 1 | 6 1 | 6 | 0.061520 | | 2 1 1 1 | 9 1 1 1 | 9 1 | 9 | -0.068867 | | 2 1 1 1 | 1 3 1 1 | 1 3 | 23 | 0.094682 | | 2 1 1 1 | 2 3 1 1 | 2 3 | 24 | -0.106348 | | 2 1 1 1 | 4 3 1 1 | 4 3 | 26 | -0.106115 | | 2 1 1 1 | 6 3 1 1 | 6 3 | 28 | -0.081002 | | 2 1 1 1 | 9 3 1 1 | 9 3 | 31 | 0.114575 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9684 Printed all single excitations greater than 0.191112 Printed all double excitations greater than 0.058960 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.1922 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.1666 % Double Excitation Contribution : 8.8334 % ||T1||/||T2|| : 3.2126 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 3 1 | 3 | | 0.937535 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 5 1 1 | 1 5 | 45 | 0.098486 | | 2 1 1 1 | 2 5 1 1 | 2 5 | 46 | -0.132240 | | 2 1 1 1 | 4 5 1 1 | 4 5 | 48 | -0.112123 | | 2 1 1 1 | 6 5 1 1 | 6 5 | 50 | -0.117892 | | 2 1 1 1 | 9 5 1 1 | 9 5 | 53 | 0.130999 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9746 Printed all single excitations greater than 0.190962 Printed all double excitations greater than 0.059442 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= 0.261848 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.174964 4.761025 2 0.261848 7.125246 Converged root to diff. 0.000000 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -7.758743784518717 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.7610 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.5592 % Double Excitation Contribution : 9.4408 % ||T1||/||T2|| : 3.0971 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 1 | 1 | | 0.802684 | | 2 1 | 2 1 | 2 | | 0.482477 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | 0.098970 | | 2 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.116039 | | 2 1 1 1 | 4 1 1 1 | 4 1 | 4 | -0.105079 | | 2 1 1 1 | 6 1 1 1 | 6 1 | 6 | -0.088443 | | 2 1 1 1 | 9 1 1 1 | 9 1 | 9 | 0.115852 | | 2 1 1 1 | 1 3 1 1 | 1 3 | 23 | 0.066321 | | 2 1 1 1 | 2 3 1 1 | 2 3 | 24 | -0.070518 | | 2 1 1 1 | 4 3 1 1 | 4 3 | 26 | -0.074399 | | 2 1 1 1 | 9 3 1 1 | 9 3 | 31 | 0.073213 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9762 Printed all single excitations greater than 0.190325 Printed all double excitations greater than 0.061452 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.1252 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.3093 % Double Excitation Contribution : 8.6907 % ||T1||/||T2|| : 3.2414 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 1 | 1 | | -0.510859 | | 2 1 | 2 1 | 2 | | 0.781833 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.075842 | | 2 1 1 1 | 6 1 1 1 | 6 1 | 6 | 0.061520 | | 2 1 1 1 | 9 1 1 1 | 9 1 | 9 | -0.068867 | | 2 1 1 1 | 1 3 1 1 | 1 3 | 23 | 0.094682 | | 2 1 1 1 | 2 3 1 1 | 2 3 | 24 | -0.106348 | | 2 1 1 1 | 4 3 1 1 | 4 3 | 26 | -0.106115 | | 2 1 1 1 | 6 3 1 1 | 6 3 | 28 | -0.081002 | | 2 1 1 1 | 9 3 1 1 | 9 3 | 31 | 0.114575 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9684 Printed all single excitations greater than 0.191112 Printed all double excitations greater than 0.058960 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.174964 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.174964 4.761025 Converged root to diff. -0.000000 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 1 -7.845627309340444 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.7610 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.5592 % Double Excitation Contribution : 9.4408 % ||T1||/||T2|| : 3.0971 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 1 | 1 | | 0.802684 | | 2 1 | 2 1 | 2 | | 0.482477 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | 0.098970 | | 2 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.116039 | | 2 1 1 1 | 4 1 1 1 | 4 1 | 4 | -0.105079 | | 2 1 1 1 | 6 1 1 1 | 6 1 | 6 | -0.088443 | | 2 1 1 1 | 9 1 1 1 | 9 1 | 9 | 0.115852 | | 2 1 1 1 | 1 3 1 1 | 1 3 | 23 | 0.066321 | | 2 1 1 1 | 2 3 1 1 | 2 3 | 24 | -0.070518 | | 2 1 1 1 | 4 3 1 1 | 4 3 | 26 | -0.074399 | | 2 1 1 1 | 9 3 1 1 | 9 3 | 31 | 0.073213 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9762 Printed all single excitations greater than 0.190325 Printed all double excitations greater than 0.061452 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 583 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= 0.317782 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1603131537 4.3623428201 2 0.2553301432 6.9478866267 3 0.3177815250 8.6472751709 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -7.860278594343408 @@ 2 2 -7.765261604886432 @@ 2 3 -7.702810223098296 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.3623 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2980 % Double Excitation Contribution (+/-): 0.0000 % / 1.7020 % ||T1||/||T2|| : 7.5995 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 1 | 1 | | 0.760577 | | 2 1 | 2 1 | 2 | | 0.555911 | | 2 1 | 3 1 | 3 | | 0.267468 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.040201 | | 2 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.049201 | | 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | 0.042568 | | 2 1 1 1 | 6 1 1 1 | 6 1 | (-) 6 | 0.038236 | | 2 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.050442 | | 2 1 1 1 | 1 3 1 1 | 1 3 | (-) 23 | -0.026628 | | 2 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | 0.031573 | | 2 1 1 1 | 4 3 1 1 | 4 3 | (-) 26 | 0.029522 | | 2 1 1 1 | 9 3 1 1 | 9 3 | (-) 31 | -0.034263 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9862 Printed all single excitations greater than 0.198291 Printed all double excitations greater than 0.026092 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.9479 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9234 % Double Excitation Contribution (+/-): 0.0000 % / 2.0766 % ||T1||/||T2|| : 6.8669 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 1 | 1 | | -0.621378 | | 2 1 | 2 1 | 2 | | 0.710683 | | 2 1 | 3 1 | 3 | | 0.209546 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.036873 | | 2 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.046265 | | 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.038641 | | 2 1 1 1 | 6 1 1 1 | 6 1 | (-) 6 | -0.038115 | | 2 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | 0.046343 | | 2 1 1 1 | 1 3 1 1 | 1 3 | (-) 23 | -0.039005 | | 2 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | 0.047153 | | 2 1 1 1 | 4 3 1 1 | 4 3 | (-) 26 | 0.039576 | | 2 1 1 1 | 6 3 1 1 | 6 3 | (-) 28 | 0.034781 | | 2 1 1 1 | 9 3 1 1 | 9 3 | (-) 31 | -0.045517 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9758 Printed all single excitations greater than 0.197912 Printed all double excitations greater than 0.028821 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.6473 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0833 % Double Excitation Contribution (+/-): 0.0000 % / 1.9167 % ||T1||/||T2|| : 7.1536 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 2 1 | 2 | | -0.322040 | | 2 1 | 3 1 | 3 | | 0.921745 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 9 3 1 1 | 9 3 | (-) 31 | 0.029434 | | 2 1 1 1 | 1 5 1 1 | 1 5 | (-) 45 | -0.052879 | | 2 1 1 1 | 2 5 1 1 | 2 5 | (-) 46 | 0.057576 | | 2 1 1 1 | 4 5 1 1 | 4 5 | (-) 48 | 0.048467 | | 2 1 1 1 | 6 5 1 1 | 6 5 | (-) 50 | 0.038804 | | 2 1 1 1 | 9 5 1 1 | 9 5 | (-) 53 | -0.055751 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9835 Printed all single excitations greater than 0.198074 Printed all double excitations greater than 0.027689 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= 0.317782 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.160313 4.362343 2 0.255330 6.947887 3 0.317782 8.647275 Converged root to diff. 0.000000 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 3 -7.702810223098296 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.3623 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2980 % Double Excitation Contribution (+/-): 0.0000 % / 1.7020 % ||T1||/||T2|| : 7.5995 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 1 | 1 | | 0.760577 | | 2 1 | 2 1 | 2 | | 0.555911 | | 2 1 | 3 1 | 3 | | 0.267468 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.040201 | | 2 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.049201 | | 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | 0.042568 | | 2 1 1 1 | 6 1 1 1 | 6 1 | (-) 6 | 0.038236 | | 2 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.050442 | | 2 1 1 1 | 1 3 1 1 | 1 3 | (-) 23 | -0.026628 | | 2 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | 0.031573 | | 2 1 1 1 | 4 3 1 1 | 4 3 | (-) 26 | 0.029522 | | 2 1 1 1 | 9 3 1 1 | 9 3 | (-) 31 | -0.034263 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9862 Printed all single excitations greater than 0.198291 Printed all double excitations greater than 0.026092 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.9479 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9234 % Double Excitation Contribution (+/-): 0.0000 % / 2.0766 % ||T1||/||T2|| : 6.8669 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 1 | 1 | | -0.621378 | | 2 1 | 2 1 | 2 | | 0.710683 | | 2 1 | 3 1 | 3 | | 0.209546 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.036873 | | 2 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.046265 | | 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.038641 | | 2 1 1 1 | 6 1 1 1 | 6 1 | (-) 6 | -0.038115 | | 2 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | 0.046343 | | 2 1 1 1 | 1 3 1 1 | 1 3 | (-) 23 | -0.039005 | | 2 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | 0.047153 | | 2 1 1 1 | 4 3 1 1 | 4 3 | (-) 26 | 0.039576 | | 2 1 1 1 | 6 3 1 1 | 6 3 | (-) 28 | 0.034781 | | 2 1 1 1 | 9 3 1 1 | 9 3 | (-) 31 | -0.045517 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9758 Printed all single excitations greater than 0.197912 Printed all double excitations greater than 0.028821 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.6473 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0833 % Double Excitation Contribution (+/-): 0.0000 % / 1.9167 % ||T1||/||T2|| : 7.1536 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 2 1 | 2 | | -0.322040 | | 2 1 | 3 1 | 3 | | 0.921745 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 9 3 1 1 | 9 3 | (-) 31 | 0.029434 | | 2 1 1 1 | 1 5 1 1 | 1 5 | (-) 45 | -0.052879 | | 2 1 1 1 | 2 5 1 1 | 2 5 | (-) 46 | 0.057576 | | 2 1 1 1 | 4 5 1 1 | 4 5 | (-) 48 | 0.048467 | | 2 1 1 1 | 6 5 1 1 | 6 5 | (-) 50 | 0.038804 | | 2 1 1 1 | 9 5 1 1 | 9 5 | (-) 53 | -0.055751 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9835 Printed all single excitations greater than 0.198074 Printed all double excitations greater than 0.027689 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= 0.255330 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.160313 4.362343 2 0.255330 6.947887 Converged root to diff. -0.000000 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -7.765261604886432 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.3623 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2980 % Double Excitation Contribution (+/-): 0.0000 % / 1.7020 % ||T1||/||T2|| : 7.5995 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 1 | 1 | | 0.760577 | | 2 1 | 2 1 | 2 | | 0.555911 | | 2 1 | 3 1 | 3 | | 0.267468 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.040201 | | 2 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.049201 | | 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | 0.042568 | | 2 1 1 1 | 6 1 1 1 | 6 1 | (-) 6 | 0.038236 | | 2 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.050442 | | 2 1 1 1 | 1 3 1 1 | 1 3 | (-) 23 | -0.026628 | | 2 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | 0.031573 | | 2 1 1 1 | 4 3 1 1 | 4 3 | (-) 26 | 0.029522 | | 2 1 1 1 | 9 3 1 1 | 9 3 | (-) 31 | -0.034263 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9862 Printed all single excitations greater than 0.198291 Printed all double excitations greater than 0.026092 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.9479 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9234 % Double Excitation Contribution (+/-): 0.0000 % / 2.0766 % ||T1||/||T2|| : 6.8669 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 1 | 1 | | -0.621378 | | 2 1 | 2 1 | 2 | | 0.710683 | | 2 1 | 3 1 | 3 | | 0.209546 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.036873 | | 2 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.046265 | | 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.038641 | | 2 1 1 1 | 6 1 1 1 | 6 1 | (-) 6 | -0.038115 | | 2 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | 0.046343 | | 2 1 1 1 | 1 3 1 1 | 1 3 | (-) 23 | -0.039005 | | 2 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | 0.047153 | | 2 1 1 1 | 4 3 1 1 | 4 3 | (-) 26 | 0.039576 | | 2 1 1 1 | 6 3 1 1 | 6 3 | (-) 28 | 0.034781 | | 2 1 1 1 | 9 3 1 1 | 9 3 | (-) 31 | -0.045517 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9758 Printed all single excitations greater than 0.197912 Printed all double excitations greater than 0.028821 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.160313 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.160313 4.362343 Converged root to diff. -0.000000 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 1 -7.860278594343408 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.3623 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2980 % Double Excitation Contribution (+/-): 0.0000 % / 1.7020 % ||T1||/||T2|| : 7.5995 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 1 | 1 | | 0.760577 | | 2 1 | 2 1 | 2 | | 0.555911 | | 2 1 | 3 1 | 3 | | 0.267468 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.040201 | | 2 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.049201 | | 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | 0.042568 | | 2 1 1 1 | 6 1 1 1 | 6 1 | (-) 6 | 0.038236 | | 2 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.050442 | | 2 1 1 1 | 1 3 1 1 | 1 3 | (-) 23 | -0.026628 | | 2 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | 0.031573 | | 2 1 1 1 | 4 3 1 1 | 4 3 | (-) 26 | 0.029522 | | 2 1 1 1 | 9 3 1 1 | 9 3 | (-) 31 | -0.034263 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9862 Printed all single excitations greater than 0.198291 Printed all double excitations greater than 0.026092 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 297 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= 0.337807 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1749644387 4.7610245655 2 0.2618479636 7.1252455409 3 0.3378065776 9.1921845704 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -7.845627309340445 @@ 3 2 -7.758743784518716 @@ 3 3 -7.682785170521282 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.7610 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.5592 % Double Excitation Contribution : 9.4408 % ||T1||/||T2|| : 3.0971 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 1 | 1 | | 0.802684 | | 3 1 | 2 1 | 2 | | 0.482477 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | 0.098970 | | 3 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.116039 | | 3 1 1 1 | 4 1 1 1 | 4 1 | 4 | -0.105079 | | 3 1 1 1 | 6 1 1 1 | 6 1 | 6 | -0.088443 | | 3 1 1 1 | 9 1 1 1 | 9 1 | 9 | 0.115852 | | 3 1 1 1 | 1 3 1 1 | 1 3 | 23 | 0.066321 | | 3 1 1 1 | 2 3 1 1 | 2 3 | 24 | -0.070518 | | 3 1 1 1 | 4 3 1 1 | 4 3 | 26 | -0.074399 | | 3 1 1 1 | 9 3 1 1 | 9 3 | 31 | 0.073213 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9762 Printed all single excitations greater than 0.190325 Printed all double excitations greater than 0.061452 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.1252 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.3093 % Double Excitation Contribution : 8.6907 % ||T1||/||T2|| : 3.2414 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 1 | 1 | | -0.510859 | | 3 1 | 2 1 | 2 | | 0.781833 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.075842 | | 3 1 1 1 | 6 1 1 1 | 6 1 | 6 | 0.061520 | | 3 1 1 1 | 9 1 1 1 | 9 1 | 9 | -0.068867 | | 3 1 1 1 | 1 3 1 1 | 1 3 | 23 | 0.094682 | | 3 1 1 1 | 2 3 1 1 | 2 3 | 24 | -0.106348 | | 3 1 1 1 | 4 3 1 1 | 4 3 | 26 | -0.106115 | | 3 1 1 1 | 6 3 1 1 | 6 3 | 28 | -0.081002 | | 3 1 1 1 | 9 3 1 1 | 9 3 | 31 | 0.114575 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9684 Printed all single excitations greater than 0.191112 Printed all double excitations greater than 0.058960 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.1922 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.1666 % Double Excitation Contribution : 8.8334 % ||T1||/||T2|| : 3.2126 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 3 1 | 3 | | 0.937535 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 5 1 1 | 1 5 | 45 | 0.098486 | | 3 1 1 1 | 2 5 1 1 | 2 5 | 46 | -0.132240 | | 3 1 1 1 | 4 5 1 1 | 4 5 | 48 | -0.112123 | | 3 1 1 1 | 6 5 1 1 | 6 5 | 50 | -0.117892 | | 3 1 1 1 | 9 5 1 1 | 9 5 | 53 | 0.130999 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9746 Printed all single excitations greater than 0.190962 Printed all double excitations greater than 0.059442 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= 0.337807 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.174964 4.761025 2 0.261848 7.125246 3 0.337807 9.192185 Converged root to diff. 0.000000 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 3 -7.682785170521282 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.7610 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.5592 % Double Excitation Contribution : 9.4408 % ||T1||/||T2|| : 3.0971 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 1 | 1 | | 0.802684 | | 3 1 | 2 1 | 2 | | 0.482477 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | 0.098970 | | 3 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.116039 | | 3 1 1 1 | 4 1 1 1 | 4 1 | 4 | -0.105079 | | 3 1 1 1 | 6 1 1 1 | 6 1 | 6 | -0.088443 | | 3 1 1 1 | 9 1 1 1 | 9 1 | 9 | 0.115852 | | 3 1 1 1 | 1 3 1 1 | 1 3 | 23 | 0.066321 | | 3 1 1 1 | 2 3 1 1 | 2 3 | 24 | -0.070518 | | 3 1 1 1 | 4 3 1 1 | 4 3 | 26 | -0.074399 | | 3 1 1 1 | 9 3 1 1 | 9 3 | 31 | 0.073213 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9762 Printed all single excitations greater than 0.190325 Printed all double excitations greater than 0.061452 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.1252 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.3093 % Double Excitation Contribution : 8.6907 % ||T1||/||T2|| : 3.2414 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 1 | 1 | | -0.510859 | | 3 1 | 2 1 | 2 | | 0.781833 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.075842 | | 3 1 1 1 | 6 1 1 1 | 6 1 | 6 | 0.061520 | | 3 1 1 1 | 9 1 1 1 | 9 1 | 9 | -0.068867 | | 3 1 1 1 | 1 3 1 1 | 1 3 | 23 | 0.094682 | | 3 1 1 1 | 2 3 1 1 | 2 3 | 24 | -0.106348 | | 3 1 1 1 | 4 3 1 1 | 4 3 | 26 | -0.106115 | | 3 1 1 1 | 6 3 1 1 | 6 3 | 28 | -0.081002 | | 3 1 1 1 | 9 3 1 1 | 9 3 | 31 | 0.114575 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9684 Printed all single excitations greater than 0.191112 Printed all double excitations greater than 0.058960 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.1922 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.1666 % Double Excitation Contribution : 8.8334 % ||T1||/||T2|| : 3.2126 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 3 1 | 3 | | 0.937535 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 5 1 1 | 1 5 | 45 | 0.098486 | | 3 1 1 1 | 2 5 1 1 | 2 5 | 46 | -0.132240 | | 3 1 1 1 | 4 5 1 1 | 4 5 | 48 | -0.112123 | | 3 1 1 1 | 6 5 1 1 | 6 5 | 50 | -0.117892 | | 3 1 1 1 | 9 5 1 1 | 9 5 | 53 | 0.130999 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9746 Printed all single excitations greater than 0.190962 Printed all double excitations greater than 0.059442 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= 0.261848 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.174964 4.761025 2 0.261848 7.125246 Converged root to diff. 0.000000 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -7.758743784518716 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.7610 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.5592 % Double Excitation Contribution : 9.4408 % ||T1||/||T2|| : 3.0971 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 1 | 1 | | 0.802684 | | 3 1 | 2 1 | 2 | | 0.482477 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | 0.098970 | | 3 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.116039 | | 3 1 1 1 | 4 1 1 1 | 4 1 | 4 | -0.105079 | | 3 1 1 1 | 6 1 1 1 | 6 1 | 6 | -0.088443 | | 3 1 1 1 | 9 1 1 1 | 9 1 | 9 | 0.115852 | | 3 1 1 1 | 1 3 1 1 | 1 3 | 23 | 0.066321 | | 3 1 1 1 | 2 3 1 1 | 2 3 | 24 | -0.070518 | | 3 1 1 1 | 4 3 1 1 | 4 3 | 26 | -0.074399 | | 3 1 1 1 | 9 3 1 1 | 9 3 | 31 | 0.073213 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9762 Printed all single excitations greater than 0.190325 Printed all double excitations greater than 0.061452 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.1252 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.3093 % Double Excitation Contribution : 8.6907 % ||T1||/||T2|| : 3.2414 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 1 | 1 | | -0.510859 | | 3 1 | 2 1 | 2 | | 0.781833 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.075842 | | 3 1 1 1 | 6 1 1 1 | 6 1 | 6 | 0.061520 | | 3 1 1 1 | 9 1 1 1 | 9 1 | 9 | -0.068867 | | 3 1 1 1 | 1 3 1 1 | 1 3 | 23 | 0.094682 | | 3 1 1 1 | 2 3 1 1 | 2 3 | 24 | -0.106348 | | 3 1 1 1 | 4 3 1 1 | 4 3 | 26 | -0.106115 | | 3 1 1 1 | 6 3 1 1 | 6 3 | 28 | -0.081002 | | 3 1 1 1 | 9 3 1 1 | 9 3 | 31 | 0.114575 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9684 Printed all single excitations greater than 0.191112 Printed all double excitations greater than 0.058960 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.174964 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.174964 4.761025 Converged root to diff. -0.000000 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 1 -7.845627309340445 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.7610 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.5592 % Double Excitation Contribution : 9.4408 % ||T1||/||T2|| : 3.0971 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 1 | 1 | | 0.802684 | | 3 1 | 2 1 | 2 | | 0.482477 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | 0.098970 | | 3 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.116039 | | 3 1 1 1 | 4 1 1 1 | 4 1 | 4 | -0.105079 | | 3 1 1 1 | 6 1 1 1 | 6 1 | 6 | -0.088443 | | 3 1 1 1 | 9 1 1 1 | 9 1 | 9 | 0.115852 | | 3 1 1 1 | 1 3 1 1 | 1 3 | 23 | 0.066321 | | 3 1 1 1 | 2 3 1 1 | 2 3 | 24 | -0.070518 | | 3 1 1 1 | 4 3 1 1 | 4 3 | 26 | -0.074399 | | 3 1 1 1 | 9 3 1 1 | 9 3 | 31 | 0.073213 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9762 Printed all single excitations greater than 0.190325 Printed all double excitations greater than 0.061452 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 583 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= 0.317782 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1603131537 4.3623428201 2 0.2553301432 6.9478866267 3 0.3177815250 8.6472751709 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -7.860278594343408 @@ 3 2 -7.765261604886430 @@ 3 3 -7.702810223098296 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.3623 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2980 % Double Excitation Contribution (+/-): 0.0000 % / 1.7020 % ||T1||/||T2|| : 7.5995 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 1 | 1 | | 0.760577 | | 3 1 | 2 1 | 2 | | 0.555911 | | 3 1 | 3 1 | 3 | | 0.267468 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.040201 | | 3 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.049201 | | 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | 0.042568 | | 3 1 1 1 | 6 1 1 1 | 6 1 | (-) 6 | 0.038236 | | 3 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.050442 | | 3 1 1 1 | 1 3 1 1 | 1 3 | (-) 23 | -0.026628 | | 3 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | 0.031573 | | 3 1 1 1 | 4 3 1 1 | 4 3 | (-) 26 | 0.029522 | | 3 1 1 1 | 9 3 1 1 | 9 3 | (-) 31 | -0.034263 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9862 Printed all single excitations greater than 0.198291 Printed all double excitations greater than 0.026092 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.9479 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9234 % Double Excitation Contribution (+/-): 0.0000 % / 2.0766 % ||T1||/||T2|| : 6.8669 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 1 | 1 | | -0.621378 | | 3 1 | 2 1 | 2 | | 0.710683 | | 3 1 | 3 1 | 3 | | 0.209546 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.036873 | | 3 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.046265 | | 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.038641 | | 3 1 1 1 | 6 1 1 1 | 6 1 | (-) 6 | -0.038115 | | 3 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | 0.046343 | | 3 1 1 1 | 1 3 1 1 | 1 3 | (-) 23 | -0.039005 | | 3 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | 0.047153 | | 3 1 1 1 | 4 3 1 1 | 4 3 | (-) 26 | 0.039576 | | 3 1 1 1 | 6 3 1 1 | 6 3 | (-) 28 | 0.034781 | | 3 1 1 1 | 9 3 1 1 | 9 3 | (-) 31 | -0.045517 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9758 Printed all single excitations greater than 0.197912 Printed all double excitations greater than 0.028821 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.6473 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0833 % Double Excitation Contribution (+/-): 0.0000 % / 1.9167 % ||T1||/||T2|| : 7.1536 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 2 1 | 2 | | -0.322040 | | 3 1 | 3 1 | 3 | | 0.921745 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 9 3 1 1 | 9 3 | (-) 31 | 0.029434 | | 3 1 1 1 | 1 5 1 1 | 1 5 | (-) 45 | -0.052879 | | 3 1 1 1 | 2 5 1 1 | 2 5 | (-) 46 | 0.057576 | | 3 1 1 1 | 4 5 1 1 | 4 5 | (-) 48 | 0.048467 | | 3 1 1 1 | 6 5 1 1 | 6 5 | (-) 50 | 0.038804 | | 3 1 1 1 | 9 5 1 1 | 9 5 | (-) 53 | -0.055751 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9835 Printed all single excitations greater than 0.198074 Printed all double excitations greater than 0.027689 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= 0.317782 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.160313 4.362343 2 0.255330 6.947887 3 0.317782 8.647275 Converged root to diff. -0.000000 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 3 -7.702810223098296 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.3623 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2980 % Double Excitation Contribution (+/-): 0.0000 % / 1.7020 % ||T1||/||T2|| : 7.5995 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 1 | 1 | | 0.760577 | | 3 1 | 2 1 | 2 | | 0.555911 | | 3 1 | 3 1 | 3 | | 0.267468 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.040201 | | 3 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.049201 | | 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | 0.042568 | | 3 1 1 1 | 6 1 1 1 | 6 1 | (-) 6 | 0.038236 | | 3 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.050442 | | 3 1 1 1 | 1 3 1 1 | 1 3 | (-) 23 | -0.026628 | | 3 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | 0.031573 | | 3 1 1 1 | 4 3 1 1 | 4 3 | (-) 26 | 0.029522 | | 3 1 1 1 | 9 3 1 1 | 9 3 | (-) 31 | -0.034263 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9862 Printed all single excitations greater than 0.198291 Printed all double excitations greater than 0.026092 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.9479 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9234 % Double Excitation Contribution (+/-): 0.0000 % / 2.0766 % ||T1||/||T2|| : 6.8669 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 1 | 1 | | -0.621378 | | 3 1 | 2 1 | 2 | | 0.710683 | | 3 1 | 3 1 | 3 | | 0.209546 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.036873 | | 3 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.046265 | | 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.038641 | | 3 1 1 1 | 6 1 1 1 | 6 1 | (-) 6 | -0.038115 | | 3 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | 0.046343 | | 3 1 1 1 | 1 3 1 1 | 1 3 | (-) 23 | -0.039005 | | 3 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | 0.047153 | | 3 1 1 1 | 4 3 1 1 | 4 3 | (-) 26 | 0.039576 | | 3 1 1 1 | 6 3 1 1 | 6 3 | (-) 28 | 0.034781 | | 3 1 1 1 | 9 3 1 1 | 9 3 | (-) 31 | -0.045517 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9758 Printed all single excitations greater than 0.197912 Printed all double excitations greater than 0.028821 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.6473 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0833 % Double Excitation Contribution (+/-): 0.0000 % / 1.9167 % ||T1||/||T2|| : 7.1536 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 2 1 | 2 | | -0.322040 | | 3 1 | 3 1 | 3 | | 0.921745 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 9 3 1 1 | 9 3 | (-) 31 | 0.029434 | | 3 1 1 1 | 1 5 1 1 | 1 5 | (-) 45 | -0.052879 | | 3 1 1 1 | 2 5 1 1 | 2 5 | (-) 46 | 0.057576 | | 3 1 1 1 | 4 5 1 1 | 4 5 | (-) 48 | 0.048467 | | 3 1 1 1 | 6 5 1 1 | 6 5 | (-) 50 | 0.038804 | | 3 1 1 1 | 9 5 1 1 | 9 5 | (-) 53 | -0.055751 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9835 Printed all single excitations greater than 0.198074 Printed all double excitations greater than 0.027689 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= 0.255330 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.160313 4.362343 2 0.255330 6.947887 Converged root to diff. 0.000000 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -7.765261604886430 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.3623 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2980 % Double Excitation Contribution (+/-): 0.0000 % / 1.7020 % ||T1||/||T2|| : 7.5995 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 1 | 1 | | 0.760577 | | 3 1 | 2 1 | 2 | | 0.555911 | | 3 1 | 3 1 | 3 | | 0.267468 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.040201 | | 3 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.049201 | | 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | 0.042568 | | 3 1 1 1 | 6 1 1 1 | 6 1 | (-) 6 | 0.038236 | | 3 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.050442 | | 3 1 1 1 | 1 3 1 1 | 1 3 | (-) 23 | -0.026628 | | 3 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | 0.031573 | | 3 1 1 1 | 4 3 1 1 | 4 3 | (-) 26 | 0.029522 | | 3 1 1 1 | 9 3 1 1 | 9 3 | (-) 31 | -0.034263 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9862 Printed all single excitations greater than 0.198291 Printed all double excitations greater than 0.026092 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.9479 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9234 % Double Excitation Contribution (+/-): 0.0000 % / 2.0766 % ||T1||/||T2|| : 6.8669 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 1 | 1 | | -0.621378 | | 3 1 | 2 1 | 2 | | 0.710683 | | 3 1 | 3 1 | 3 | | 0.209546 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.036873 | | 3 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.046265 | | 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.038641 | | 3 1 1 1 | 6 1 1 1 | 6 1 | (-) 6 | -0.038115 | | 3 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | 0.046343 | | 3 1 1 1 | 1 3 1 1 | 1 3 | (-) 23 | -0.039005 | | 3 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | 0.047153 | | 3 1 1 1 | 4 3 1 1 | 4 3 | (-) 26 | 0.039576 | | 3 1 1 1 | 6 3 1 1 | 6 3 | (-) 28 | 0.034781 | | 3 1 1 1 | 9 3 1 1 | 9 3 | (-) 31 | -0.045517 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9758 Printed all single excitations greater than 0.197912 Printed all double excitations greater than 0.028821 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.160313 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.160313 4.362343 Converged root to diff. 0.000000 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 1 -7.860278594343408 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.3623 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2980 % Double Excitation Contribution (+/-): 0.0000 % / 1.7020 % ||T1||/||T2|| : 7.5995 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 1 | 1 | | 0.760577 | | 3 1 | 2 1 | 2 | | 0.555911 | | 3 1 | 3 1 | 3 | | 0.267468 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.040201 | | 3 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.049201 | | 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | 0.042568 | | 3 1 1 1 | 6 1 1 1 | 6 1 | (-) 6 | 0.038236 | | 3 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.050442 | | 3 1 1 1 | 1 3 1 1 | 1 3 | (-) 23 | -0.026628 | | 3 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | 0.031573 | | 3 1 1 1 | 4 3 1 1 | 4 3 | (-) 26 | 0.029522 | | 3 1 1 1 | 9 3 1 1 | 9 3 | (-) 31 | -0.034263 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9862 Printed all single excitations greater than 0.198291 Printed all double excitations greater than 0.026092 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 213 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= 0.698461 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3339747548 9.0879153691 2 0.5780729265 15.7301645030 3 0.6984607821 19.0060846976 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -7.686616993279798 @@ 4 2 -7.442518821623516 @@ 4 3 -7.322130965964944 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.0879 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.8963 % Double Excitation Contribution : 9.1037 % ||T1||/||T2|| : 3.1598 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 1 | 1 | | 0.950027 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 1 1 1 | 1 1 | 122 | 0.110527 | | 4 1 1 1 | 2 1 1 1 | 2 1 | 123 | -0.131526 | | 4 1 1 1 | 4 1 1 1 | 4 1 | 125 | -0.119326 | | 4 1 1 1 | 2 2 1 1 | 2 2 | 127 | -0.101290 | | 4 1 1 1 | 1 3 1 1 | 1 3 | 130 | 0.133326 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9871 Printed all single excitations greater than 0.190679 Printed all double excitations greater than 0.060345 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.7302 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.5614 % Double Excitation Contribution : 98.4386 % ||T1||/||T2|| : 0.1259 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 1 | 1 | | -0.035898 | | 4 1 | 3 1 | 3 | | -0.118287 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 1 1 | 1 1 | 1 | -0.378293 | | 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | -0.372851 | | 3 2 1 1 | 3 1 1 1 | 3 1 | 3 | -0.280251 | | 3 2 1 1 | 1 2 1 1 | 1 2 | 12 | -0.372851 | | 3 2 1 1 | 2 2 1 1 | 2 2 | 13 | -0.311983 | | 3 2 1 1 | 3 2 1 1 | 3 2 | 14 | -0.247809 | | 3 2 1 1 | 1 3 1 1 | 1 3 | 23 | -0.280251 | | 3 2 1 1 | 2 3 1 1 | 2 3 | 24 | -0.247809 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9020 Printed all single excitations greater than 0.024992 Printed all double excitations greater than 0.198432 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.0061 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 4.4458 % Double Excitation Contribution : 95.5542 % ||T1||/||T2|| : 0.2157 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 2 1 | 2 | | -0.068745 | | 4 1 | 3 1 | 3 | | -0.197033 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 1 1 | 1 1 | 1 | 0.514295 | | 3 2 1 1 | 2 2 1 1 | 2 2 | 13 | -0.493753 | | 3 2 1 1 | 3 2 1 1 | 3 2 | 14 | -0.289203 | | 3 2 1 1 | 2 3 1 1 | 2 3 | 24 | -0.289204 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.8480 Printed all single excitations greater than 0.042170 Printed all double excitations greater than 0.195504 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= 0.698461 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.333975 9.087915 2 0.578073 15.730165 3 0.698461 19.006085 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 -7.322130965964943 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.0879 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.8963 % Double Excitation Contribution : 9.1037 % ||T1||/||T2|| : 3.1598 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 1 | 1 | | 0.950027 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 1 1 1 | 1 1 | 122 | 0.110527 | | 4 1 1 1 | 2 1 1 1 | 2 1 | 123 | -0.131526 | | 4 1 1 1 | 4 1 1 1 | 4 1 | 125 | -0.119326 | | 4 1 1 1 | 2 2 1 1 | 2 2 | 127 | -0.101290 | | 4 1 1 1 | 1 3 1 1 | 1 3 | 130 | 0.133326 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9871 Printed all single excitations greater than 0.190679 Printed all double excitations greater than 0.060345 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.7302 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.5614 % Double Excitation Contribution : 98.4386 % ||T1||/||T2|| : 0.1259 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 1 | 1 | | -0.035898 | | 4 1 | 3 1 | 3 | | -0.118287 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 1 1 | 1 1 | 1 | -0.378293 | | 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | -0.372851 | | 3 2 1 1 | 3 1 1 1 | 3 1 | 3 | -0.280251 | | 3 2 1 1 | 1 2 1 1 | 1 2 | 12 | -0.372851 | | 3 2 1 1 | 2 2 1 1 | 2 2 | 13 | -0.311983 | | 3 2 1 1 | 3 2 1 1 | 3 2 | 14 | -0.247809 | | 3 2 1 1 | 1 3 1 1 | 1 3 | 23 | -0.280251 | | 3 2 1 1 | 2 3 1 1 | 2 3 | 24 | -0.247809 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9020 Printed all single excitations greater than 0.024992 Printed all double excitations greater than 0.198432 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.0061 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 4.4458 % Double Excitation Contribution : 95.5542 % ||T1||/||T2|| : 0.2157 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 2 1 | 2 | | -0.068745 | | 4 1 | 3 1 | 3 | | -0.197033 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 1 1 | 1 1 | 1 | 0.514295 | | 3 2 1 1 | 2 2 1 1 | 2 2 | 13 | -0.493753 | | 3 2 1 1 | 3 2 1 1 | 3 2 | 14 | -0.289203 | | 3 2 1 1 | 2 3 1 1 | 2 3 | 24 | -0.289204 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.8480 Printed all single excitations greater than 0.042170 Printed all double excitations greater than 0.195504 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= 0.578073 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.333975 9.087915 2 0.578073 15.730165 Converged root to diff. -0.000000 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -7.442518821623516 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.0879 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.8963 % Double Excitation Contribution : 9.1037 % ||T1||/||T2|| : 3.1598 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 1 | 1 | | 0.950027 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 1 1 1 | 1 1 | 122 | 0.110527 | | 4 1 1 1 | 2 1 1 1 | 2 1 | 123 | -0.131526 | | 4 1 1 1 | 4 1 1 1 | 4 1 | 125 | -0.119326 | | 4 1 1 1 | 2 2 1 1 | 2 2 | 127 | -0.101290 | | 4 1 1 1 | 1 3 1 1 | 1 3 | 130 | 0.133326 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9871 Printed all single excitations greater than 0.190679 Printed all double excitations greater than 0.060345 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.7302 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.5614 % Double Excitation Contribution : 98.4386 % ||T1||/||T2|| : 0.1259 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 1 | 1 | | -0.035898 | | 4 1 | 3 1 | 3 | | -0.118287 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 1 1 | 1 1 | 1 | -0.378293 | | 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | -0.372851 | | 3 2 1 1 | 3 1 1 1 | 3 1 | 3 | -0.280251 | | 3 2 1 1 | 1 2 1 1 | 1 2 | 12 | -0.372851 | | 3 2 1 1 | 2 2 1 1 | 2 2 | 13 | -0.311983 | | 3 2 1 1 | 3 2 1 1 | 3 2 | 14 | -0.247809 | | 3 2 1 1 | 1 3 1 1 | 1 3 | 23 | -0.280251 | | 3 2 1 1 | 2 3 1 1 | 2 3 | 24 | -0.247809 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9020 Printed all single excitations greater than 0.024992 Printed all double excitations greater than 0.198432 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.333975 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.333975 9.087915 Converged root to diff. -0.000000 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -7.686616993279799 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.0879 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.8963 % Double Excitation Contribution : 9.1037 % ||T1||/||T2|| : 3.1598 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 1 | 1 | | 0.950027 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 1 1 1 | 1 1 | 122 | 0.110527 | | 4 1 1 1 | 2 1 1 1 | 2 1 | 123 | -0.131526 | | 4 1 1 1 | 4 1 1 1 | 4 1 | 125 | -0.119326 | | 4 1 1 1 | 2 2 1 1 | 2 2 | 127 | -0.101290 | | 4 1 1 1 | 1 3 1 1 | 1 3 | 130 | 0.133326 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9871 Printed all single excitations greater than 0.190679 Printed all double excitations greater than 0.060345 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 422 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= 0.681165 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3338609222 9.0848178279 2 0.5705510503 15.5254838409 3 0.6811647077 18.5354345725 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -7.686730825830483 @@ 4 2 -7.450040697779862 @@ 4 3 -7.339427040336869 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.0848 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8343 % Double Excitation Contribution (+/-): 0.0000 % / 2.1657 % ||T1||/||T2|| : 6.7212 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 1 | 1 | | 0.985216 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 1 1 1 | 1 1 | (-) 122 | -0.056310 | | 4 1 1 1 | 2 1 1 1 | 2 1 | (-) 123 | 0.067277 | | 4 1 1 1 | 4 1 1 1 | 4 1 | (-) 125 | 0.060141 | | 4 1 1 1 | 2 2 1 1 | 2 2 | (-) 127 | 0.051986 | | 4 1 1 1 | 1 3 1 1 | 1 3 | (-) 130 | -0.068992 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9947 Printed all single excitations greater than 0.197822 Printed all double excitations greater than 0.029432 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.5255 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0000 % Double Excitation Contribution (+/-): 0.0000 % / 100.0000 % ||T1||/||T2|| : 0.0000 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.380944 | | 3 2 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.377699 | | 3 2 1 1 | 3 1 1 1 | 3 1 | (-) 3 | -0.292362 | | 3 2 1 1 | 1 2 1 1 | 1 2 | (-) 12 | -0.377699 | | 3 2 1 1 | 2 2 1 1 | 2 2 | (-) 13 | -0.325542 | | 3 2 1 1 | 3 2 1 1 | 3 2 | (-) 14 | -0.264834 | | 3 2 1 1 | 1 3 1 1 | 1 3 | (-) 23 | -0.292362 | | 3 2 1 1 | 2 3 1 1 | 2 3 | (-) 24 | -0.264834 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9207 Printed all single excitations greater than 0.001000 Printed all double excitations greater than 0.200000 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 18.5354 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.6172 % Double Excitation Contribution (+/-): 0.0000 % / 99.3828 % ||T1||/||T2|| : 0.0788 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 1 | 1 | | -0.018558 | | 4 1 | 2 1 | 2 | | 0.054220 | | 4 1 | 3 1 | 3 | | 0.053726 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.516755 | | 3 2 1 1 | 3 1 1 1 | 3 1 | (-) 3 | 0.354645 | | 3 2 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.244049 | | 3 2 1 1 | 1 2 1 1 | 1 2 | (-) 12 | -0.516755 | | 3 2 1 1 | 1 3 1 1 | 1 3 | (-) 23 | -0.354645 | | 3 2 1 1 | 1 4 1 1 | 1 4 | (-) 34 | 0.244049 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9544 Printed all single excitations greater than 0.015713 Printed all double excitations greater than 0.199382 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= 0.681165 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.333861 9.084818 2 0.570551 15.525484 3 0.681165 18.535435 Converged root to diff. 0.000000 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -7.339427040336869 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.0848 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8343 % Double Excitation Contribution (+/-): 0.0000 % / 2.1657 % ||T1||/||T2|| : 6.7212 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 1 | 1 | | 0.985216 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 1 1 1 | 1 1 | (-) 122 | -0.056310 | | 4 1 1 1 | 2 1 1 1 | 2 1 | (-) 123 | 0.067277 | | 4 1 1 1 | 4 1 1 1 | 4 1 | (-) 125 | 0.060141 | | 4 1 1 1 | 2 2 1 1 | 2 2 | (-) 127 | 0.051986 | | 4 1 1 1 | 1 3 1 1 | 1 3 | (-) 130 | -0.068992 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9947 Printed all single excitations greater than 0.197822 Printed all double excitations greater than 0.029432 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.5255 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0000 % Double Excitation Contribution (+/-): 0.0000 % / 100.0000 % ||T1||/||T2|| : 0.0000 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.380944 | | 3 2 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.377699 | | 3 2 1 1 | 3 1 1 1 | 3 1 | (-) 3 | -0.292362 | | 3 2 1 1 | 1 2 1 1 | 1 2 | (-) 12 | -0.377699 | | 3 2 1 1 | 2 2 1 1 | 2 2 | (-) 13 | -0.325542 | | 3 2 1 1 | 3 2 1 1 | 3 2 | (-) 14 | -0.264834 | | 3 2 1 1 | 1 3 1 1 | 1 3 | (-) 23 | -0.292362 | | 3 2 1 1 | 2 3 1 1 | 2 3 | (-) 24 | -0.264834 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9207 Printed all single excitations greater than 0.001000 Printed all double excitations greater than 0.200000 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 18.5354 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.6172 % Double Excitation Contribution (+/-): 0.0000 % / 99.3828 % ||T1||/||T2|| : 0.0788 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 1 | 1 | | -0.018558 | | 4 1 | 2 1 | 2 | | 0.054220 | | 4 1 | 3 1 | 3 | | 0.053726 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.516755 | | 3 2 1 1 | 3 1 1 1 | 3 1 | (-) 3 | 0.354645 | | 3 2 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.244049 | | 3 2 1 1 | 1 2 1 1 | 1 2 | (-) 12 | -0.516755 | | 3 2 1 1 | 1 3 1 1 | 1 3 | (-) 23 | -0.354645 | | 3 2 1 1 | 1 4 1 1 | 1 4 | (-) 34 | 0.244049 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9544 Printed all single excitations greater than 0.015713 Printed all double excitations greater than 0.199382 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= 0.570551 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.333861 9.084818 2 0.570551 15.525484 Converged root to diff. 0.000000 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -7.450040697779862 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.0848 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8343 % Double Excitation Contribution (+/-): 0.0000 % / 2.1657 % ||T1||/||T2|| : 6.7212 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 1 | 1 | | 0.985216 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 1 1 1 | 1 1 | (-) 122 | -0.056310 | | 4 1 1 1 | 2 1 1 1 | 2 1 | (-) 123 | 0.067277 | | 4 1 1 1 | 4 1 1 1 | 4 1 | (-) 125 | 0.060141 | | 4 1 1 1 | 2 2 1 1 | 2 2 | (-) 127 | 0.051986 | | 4 1 1 1 | 1 3 1 1 | 1 3 | (-) 130 | -0.068992 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9947 Printed all single excitations greater than 0.197822 Printed all double excitations greater than 0.029432 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.5255 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0000 % Double Excitation Contribution (+/-): 0.0000 % / 100.0000 % ||T1||/||T2|| : 0.0000 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.380944 | | 3 2 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.377699 | | 3 2 1 1 | 3 1 1 1 | 3 1 | (-) 3 | -0.292362 | | 3 2 1 1 | 1 2 1 1 | 1 2 | (-) 12 | -0.377699 | | 3 2 1 1 | 2 2 1 1 | 2 2 | (-) 13 | -0.325542 | | 3 2 1 1 | 3 2 1 1 | 3 2 | (-) 14 | -0.264834 | | 3 2 1 1 | 1 3 1 1 | 1 3 | (-) 23 | -0.292362 | | 3 2 1 1 | 2 3 1 1 | 2 3 | (-) 24 | -0.264834 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9207 Printed all single excitations greater than 0.001000 Printed all double excitations greater than 0.200000 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.333861 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.333861 9.084818 Converged root to diff. 0.000000 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -7.686730825830483 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.0848 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8343 % Double Excitation Contribution (+/-): 0.0000 % / 2.1657 % ||T1||/||T2|| : 6.7212 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 1 | 1 | | 0.985216 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 1 1 1 | 1 1 | (-) 122 | -0.056310 | | 4 1 1 1 | 2 1 1 1 | 2 1 | (-) 123 | 0.067277 | | 4 1 1 1 | 4 1 1 1 | 4 1 | (-) 125 | 0.060141 | | 4 1 1 1 | 2 2 1 1 | 2 2 | (-) 127 | 0.051986 | | 4 1 1 1 | 1 3 1 1 | 1 3 | (-) 130 | -0.068992 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9947 Printed all single excitations greater than 0.197822 Printed all double excitations greater than 0.029432 ******************************************************************************* ******************************************************************************* * * * * * SUMMARY OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* Total SCF energy: -7.9845965056 Total MP2 energy: -8.0123350766 Total CC2 energy: -8.0124224726 +=============================================================================+ | sym. | Exci. | CC2 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.1476846 | 4.01870 | 32413.025 | 96.00 | | ^1A1 | 2 | 0.2434337 | 6.62417 | 53427.514 | 96.46 | | ^1A1 | 3 | 0.2630949 | 7.15918 | 57742.665 | 95.85 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.1289849 | 3.50986 | 28308.905 | 99.49 | | ^3A1 | 2 | 0.2186274 | 5.94915 | 47983.171 | 99.33 | | ^3A1 | 3 | 0.2609744 | 7.10147 | 57277.262 | 98.98 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.1833739 | 4.98986 | 40245.927 | 95.39 | | ^1B1 | 2 | 0.2684500 | 7.30490 | 58917.963 | 95.62 | | ^1B1 | 3 | 0.3468382 | 9.43795 | 76122.195 | 96.18 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.1656992 | 4.50890 | 36366.772 | 99.42 | | ^3B1 | 2 | 0.2605682 | 7.09042 | 57188.118 | 99.01 | | ^3B1 | 3 | 0.3239831 | 8.81603 | 71106.062 | 99.26 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.1833739 | 4.98986 | 40245.927 | 95.39 | | ^1B2 | 2 | 0.2684500 | 7.30490 | 58917.963 | 95.62 | | ^1B2 | 3 | 0.3468382 | 9.43795 | 76122.195 | 96.18 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.1656992 | 4.50890 | 36366.772 | 99.42 | | ^3B2 | 2 | 0.2605682 | 7.09042 | 57188.118 | 99.01 | | ^3B2 | 3 | 0.3239831 | 8.81603 | 71106.062 | 99.26 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.3417877 | 9.30052 | 75013.725 | 95.49 | | ^1A2 | 2 | 0.6851724 | 18.64449 | 150377.956 | 0.07 | | ^1A2 | 3 | 0.7710143 | 20.98037 | 169218.085 | 15.09 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.3424370 | 9.31819 | 75156.236 | 99.21 | | ^3A2 | 2 | 0.6849267 | 18.63780 | 150324.023 | 0.00 | | ^3A2 | 3 | 0.7727625 | 21.02794 | 169601.762 | 11.25 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -7.8647378635 2 ^1A1 -7.7689888042 3 ^1A1 -7.7493275319 1 ^3A1 -7.8834376096 2 ^3A1 -7.7937950566 3 ^3A1 -7.7514480621 1 ^1B1 -7.8290485367 2 ^1B1 -7.7439724785 3 ^1B1 -7.6655842302 1 ^3B1 -7.8467232643 2 ^3B1 -7.7518542340 3 ^3B1 -7.6884394116 1 ^1B2 -7.8290485367 2 ^1B2 -7.7439724785 3 ^1B2 -7.6655842302 1 ^3B2 -7.8467232643 2 ^3B2 -7.7518542340 3 ^3B2 -7.6884394116 1 ^1A2 -7.6706347913 2 ^1A2 -7.3272500864 3 ^1A2 -7.2414081378 1 ^3A2 -7.6699854640 2 ^3A2 -7.3274958199 3 ^3A2 -7.2396599801 Total SCF energy: -7.9845965056 Total RSTAR energy: -8.0124224726 Total CCSD energy: -8.0205917408 +=============================================================================+ | sym. | Exci. | CCSD Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.1390358 | 3.78336 | 30514.838 | 90.93 | | ^1A1 | 2 | 0.2355486 | 6.40960 | 51696.940 | 91.92 | | ^1A1 | 3 | 0.2572718 | 7.00072 | 56464.627 | 91.89 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.1260004 | 3.42864 | 27653.886 | 98.72 | | ^3A1 | 2 | 0.2153472 | 5.85989 | 47263.239 | 98.45 | | ^3A1 | 3 | 0.2553476 | 6.94836 | 56042.314 | 97.86 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.1749644 | 4.76102 | 38400.255 | 90.56 | | ^1B1 | 2 | 0.2618480 | 7.12525 | 57468.984 | 91.31 | | ^1B1 | 3 | 0.3378066 | 9.19218 | 74139.973 | 91.17 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.1603131 | 4.36234 | 35184.669 | 98.30 | | ^3B1 | 2 | 0.2553301 | 6.94789 | 56038.488 | 97.92 | | ^3B1 | 3 | 0.3177815 | 8.64727 | 69744.981 | 98.08 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.1749644 | 4.76102 | 38400.255 | 90.56 | | ^1B2 | 2 | 0.2618480 | 7.12525 | 57468.984 | 91.31 | | ^1B2 | 3 | 0.3378066 | 9.19218 | 74139.973 | 91.17 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.1603131 | 4.36234 | 35184.669 | 98.30 | | ^3B2 | 2 | 0.2553301 | 6.94789 | 56038.488 | 97.92 | | ^3B2 | 3 | 0.3177815 | 8.64727 | 69744.981 | 98.08 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.3339748 | 9.08792 | 73298.985 | 90.90 | | ^1A2 | 2 | 0.5780729 | 15.73016 | 126872.340 | 1.56 | | ^1A2 | 3 | 0.6984608 | 19.00608 | 153294.420 | 4.45 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.3338609 | 9.08482 | 73274.001 | 97.83 | | ^3A2 | 2 | 0.5705510 | 15.52548 | 125221.479 | 0.00 | | ^3A2 | 3 | 0.6811647 | 18.53543 | 149498.370 | 0.62 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -7.8815559064 2 ^1A1 -7.7850431490 3 ^1A1 -7.7633199695 1 ^3A1 -7.8945913644 2 ^3A1 -7.8052445777 3 ^3A1 -7.7652441661 1 ^1B1 -7.8456273049 2 ^1B1 -7.7587437800 3 ^1B1 -7.6827851651 1 ^3B1 -7.8602785918 2 ^3B1 -7.7652616020 3 ^3B1 -7.7028102222 1 ^1B2 -7.8456273049 2 ^1B2 -7.7587437800 3 ^1B2 -7.6827851651 1 ^3B2 -7.8602785918 2 ^3B2 -7.7652616020 3 ^3B2 -7.7028102222 1 ^1A2 -7.6866169887 2 ^1A2 -7.4425188216 3 ^1A2 -7.3221309657 1 ^3A2 -7.6867308237 2 ^3A2 -7.4500406978 3 ^3A2 -7.3394270403 Total SCF energy: -7.9845965056 Total RSTAR energy: -8.0205917408 Total CC3 energy: -8.0205917481 +=============================================================================+ | sym. | Exci. | CC3 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.1390358 | 3.78336 | 30514.841 | 90.93 | | ^1A1 | 2 | 0.2355486 | 6.40960 | 51696.940 | 91.92 | | ^1A1 | 3 | 0.2572718 | 7.00072 | 56464.627 | 91.89 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.1260004 | 3.42864 | 27653.885 | 98.72 | | ^3A1 | 2 | 0.2153472 | 5.85989 | 47263.241 | 98.45 | | ^3A1 | 3 | 0.2553476 | 6.94836 | 56042.315 | 97.86 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.1749644 | 4.76102 | 38400.255 | 90.56 | | ^1B1 | 2 | 0.2618480 | 7.12525 | 57468.985 | 91.31 | | ^1B1 | 3 | 0.3378066 | 9.19218 | 74139.973 | 91.17 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.1603132 | 4.36234 | 35184.670 | 98.30 | | ^3B1 | 2 | 0.2553301 | 6.94789 | 56038.489 | 97.92 | | ^3B1 | 3 | 0.3177815 | 8.64728 | 69744.982 | 98.08 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.1749644 | 4.76102 | 38400.255 | 90.56 | | ^1B2 | 2 | 0.2618480 | 7.12525 | 57468.985 | 91.31 | | ^1B2 | 3 | 0.3378066 | 9.19218 | 74139.973 | 91.17 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.1603132 | 4.36234 | 35184.670 | 98.30 | | ^3B2 | 2 | 0.2553301 | 6.94789 | 56038.489 | 97.92 | | ^3B2 | 3 | 0.3177815 | 8.64728 | 69744.982 | 98.08 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.3339748 | 9.08792 | 73298.986 | 90.90 | | ^1A2 | 2 | 0.5780729 | 15.73016 | 126872.341 | 1.56 | | ^1A2 | 3 | 0.6984608 | 19.00608 | 153294.421 | 4.45 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.3338609 | 9.08482 | 73274.002 | 97.83 | | ^3A2 | 2 | 0.5705511 | 15.52548 | 125221.480 | 0.00 | | ^3A2 | 3 | 0.6811647 | 18.53543 | 149498.372 | 0.62 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -7.8815559013 2 ^1A1 -7.7850431571 3 ^1A1 -7.7633199733 1 ^3A1 -7.8945913762 2 ^3A1 -7.8052445744 3 ^3A1 -7.7652441689 1 ^1B1 -7.8456273093 2 ^1B1 -7.7587437845 3 ^1B1 -7.6827851705 1 ^3B1 -7.8602785943 2 ^3B1 -7.7652616049 3 ^3B1 -7.7028102231 1 ^1B2 -7.8456273093 2 ^1B2 -7.7587437845 3 ^1B2 -7.6827851705 1 ^3B2 -7.8602785943 2 ^3B2 -7.7652616049 3 ^3B2 -7.7028102231 1 ^1A2 -7.6866169933 2 ^1A2 -7.4425188216 3 ^1A2 -7.3221309660 1 ^3A2 -7.6867308258 2 ^3A2 -7.4500406978 3 ^3A2 -7.3394270403 1 a.u. = 27.21138 eV. 1 a.u. = 219474.62934 cm-1. ******************************************************************************* ******************************************************************************* * * * * * END OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* CPU and wall time for CC : 276.516 44.427 Date and time (Linux) : Wed Oct 9 17:26:43 2019 Host name : nazare070.cluster .-------------------------------------. | End of Coupled Cluster Section (CC) | `-------------------------------------' Total CPU time used in DALTON: 4 minutes 37 seconds Total wall time used in DALTON: 44.55 seconds Date and time (Linux) : Wed Oct 9 17:26:43 2019 Host name : nazare070.cluster