************************************************************************ *************** 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 17:21:40 2019 Host name : nazare070.cluster * Work memory size : 6400000000 = 47.684 gigabytes. * Directories for basis set searches: 1) /home/CEISAM/jacquemin-d/TITOU/LIH/DZ-FC 2) /home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis Compilation information ----------------------- Who compiled | blondel-a Host | jaws.cluster System | Linux-3.10.0-862.9.1.el7.x86_64 CMake generator | Unix Makefiles Processor | x86_64 64-bit integers | ON MPI | OFF Fortran compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/ifort Fortran compiler version | ifort (IFORT) 18.0.3 20180410 C compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/icc C compiler version | icc (ICC) 18.0.3 20180410 C++ compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/icpc C++ compiler version | icpc (ICC) 18.0.3 20180410 Static linking | ON Last Git revision | 9303ffee678b31bc7478a34c517e03bc6fdd0083 Git branch | master Configuration time | 2018-07-26 15:11:23.544354 Content of the .dal input file ---------------------------------- **DALTON INPUT .RUN WAVE FUNCTIONS **INTEGRALS .DIPLEN .DEROVL .DERHAM **WAVE FUNCTIONS .CC *CC INP .CC2 .CCSD .CC3 .FREEZE 1 0 *CCEXCI .NCCEXCI 3 3 3 3 3 3 3 3 **END OF DALTON INPUT Content of the .mol file ---------------------------- BASIS cc-pVDZ CO/Scan Dalton Run w/o symmetry AtomTypes=2 Charge=0 Cartesian Charge=3.0 Atoms=1 Li 0.0000000 0.0000000000 0.000 Charge=1.0 Atoms=1 H 0.00000000 0.0000000000 2.700 ******************************************************************* *********** Output from DALTON general input processing *********** ******************************************************************* -------------------------------------------------------------------------------- Overall default print level: 0 Print level for DALTON.STAT: 1 HERMIT 1- and 2-electron integral sections will be executed "Old" integral transformation used (limited to max 255 basis functions) Wave function sections will be executed (SIRIUS module) -------------------------------------------------------------------------------- **************************************************************************** *************** Output of molecule and basis set information *************** **************************************************************************** The two title cards from your ".mol" input: ------------------------------------------------------------------------ 1: CO/Scan 2: Dalton Run w/o symmetry ------------------------------------------------------------------------ Atomic type no. 1 -------------------- Nuclear charge: 3.00000 Number of symmetry independent centers: 1 Number of basis sets to read; 2 Basis set file used for this atomic type with Z = 3 : "/home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis/cc-pVDZ" Atomic type no. 2 -------------------- Nuclear charge: 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-pVDZ" SYMADD: Requested addition of symmetry -------------------------------------- Symmetry test threshold: 5.00E-06 @ The molecule is centered at center of mass and rotated @ so principal axes of inertia are along coordinate axes. Symmetry class found: C(oo,v) Symmetry Independent Centres ---------------------------- 3 : 0.00000000 0.00000000 -0.33913075 Isotope 1 1 : 0.00000000 0.00000000 2.36086925 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-pVDZ" from the basis set library. label atoms charge prim cont basis ---------------------------------------------------------------------- Li 1 3.0000 27 15 [9s4p1d|3s2p1d] H 1 1.0000 7 5 [4s1p|2s1p] ---------------------------------------------------------------------- total: 2 4.0000 34 20 ---------------------------------------------------------------------- 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 -0.3391307518 H : 4 x 0.0000000000 5 y 0.0000000000 6 z 2.3608692482 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 : 1.428778 0.000000 Max interatomic separation is 1.4288 Angstrom ( 2.7000 Bohr) between atoms 2 and 1, "H " and "Li ". Min HX interatomic separation is 1.4288 Angstrom ( 2.7000 Bohr) Bond distances (Angstrom): -------------------------- atom 1 atom 2 distance ------ ------ -------- bond distance: H Li 1.428778 Principal moments of inertia (u*A**2) and principal axes -------------------------------------------------------- IA 0.000000 0.000000 0.000000 1.000000 IB 1.798967 0.000000 1.000000 0.000000 IC 1.798967 1.000000 0.000000 0.000000 Rotational constants -------------------- @ The molecule is linear. B = 280927.40 MHz ( 9.370730 cm-1) @ Nuclear repulsion energy : 1.111111111111 Hartree Symmetry Orbitals ----------------- Number of orbitals in each symmetry: 11 4 4 1 Symmetry A1 ( 1) 1 Li s 1 2 Li s 2 3 Li s 3 4 Li pz 6 5 Li pz 9 6 Li dxx 10 7 Li dyy 13 8 Li dzz 15 9 H s 16 10 H s 17 11 H pz 20 Symmetry B1 ( 2) 12 Li px 4 13 Li px 7 14 Li dxz 12 15 H px 18 Symmetry B2 ( 3) 16 Li py 5 17 Li py 8 18 Li dyz 14 19 H py 19 Symmetry A2 ( 4) 20 Li dxy 11 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 1.34347699 3.41477769 11.39047229 Threshold for neglecting two-electron integrals: 1.00D-12 HERMIT - Number of two-electron integrals written: 5596 ( 25.3% ) HERMIT - Megabytes written: 0.069 Total CPU time used in HERMIT: 0.03 seconds Total wall time used in HERMIT: 0.01 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 -2.488072 -0.581097 -0.167384 -0.067446 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 17:21:40 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 20 | 11 4 4 1 @ Number of basis functions 20 | 11 4 4 1 ** 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 ) @ 1 -7.94289091396 5.25D-01 -7.94D+00 2 0 0 0 Virial theorem: -V/T = 1.960603 @ MULPOP Li 0.61; H -0.61; 1 Level shift: doubly occupied orbital energies shifted by -2.00D-01 ----------------------------------------------------------------------------- @ 2 -7.97541932760 1.38D-01 -3.25D-02 2 0 0 0 Virial theorem: -V/T = 1.985502 @ MULPOP Li 0.23; H -0.23; 2 Level shift: doubly occupied orbital energies shifted by -1.00D-01 ----------------------------------------------------------------------------- @ 3 -7.97824787679 2.28D-02 -2.83D-03 2 0 0 0 Virial theorem: -V/T = 1.991066 @ MULPOP Li 0.07; H -0.07; 3 Level shift: doubly occupied orbital energies shifted by -2.50D-02 ----------------------------------------------------------------------------- @ 4 -7.97838459463 2.56D-03 -1.37D-04 2 0 0 0 Virial theorem: -V/T = 1.991586 @ MULPOP Li 0.04; H -0.04; ----------------------------------------------------------------------------- @ 5 -7.97838673427 1.97D-04 -2.14D-06 2 0 0 0 Virial theorem: -V/T = 1.991567 @ MULPOP Li 0.03; H -0.03; ----------------------------------------------------------------------------- @ 6 -7.97838674577 2.07D-05 -1.15D-08 2 0 0 0 Virial theorem: -V/T = 1.991568 @ MULPOP Li 0.04; H -0.04; ----------------------------------------------------------------------------- @ 7 -7.97838674593 2.44D-06 -1.60D-10 2 0 0 0 Virial theorem: -V/T = 1.991567 @ MULPOP Li 0.04; H -0.04; ----------------------------------------------------------------------------- @ 8 -7.97838674593 2.50D-07 -1.46D-12 2 0 0 0 @ *** DIIS converged in 8 iterations ! @ Converged SCF energy, gradient: -7.978386745928 2.50D-07 - total time used in SIRFCK : 0.00 seconds *** SCF orbital energy analysis *** Number of electrons : 4 Orbital occupations : 2 0 0 0 Sym Hartree-Fock orbital energies 1 A1 -2.43915721 -0.30931472 0.00450789 0.09890239 0.15143976 0.30332278 0.37084475 0.70665601 0.72863742 0.94690694 2.04157740 2 B1 0.04410546 0.18186464 0.36528374 1.80617656 3 B2 0.04410546 0.18186464 0.36528374 1.80617656 4 A2 0.37084475 E(LUMO) : 0.00450789 au (symmetry 1) - E(HOMO) : -0.30931472 au (symmetry 1) ------------------------------------------ gap : 0.31382261 au --- Writing SIRIFC interface file CPU and wall time for SCF : 0.017 0.005 .-----------------------------------. | --- Final results from SIRIUS --- | `-----------------------------------' @ Spin multiplicity: 1 @ Spatial symmetry: 1 ( irrep A1 in C2v ) @ Total charge of molecule: 0 @ Final HF energy: -7.978386745928 @ Nuclear repulsion: 1.111111111111 @ Electronic energy: -9.089497857040 @ Final gradient norm: 0.000000250157 Date and time (Linux) : Wed Oct 9 17:21:40 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 0.9963 -0.0256 0.1175 -0.0114 -0.3265 -0.2434 -0.0000 2 Li :s -0.0053 0.3516 0.0616 0.0029 -1.1378 -0.7107 -0.0000 3 Li :s -0.0032 0.0923 -0.8411 0.7546 1.5731 0.4260 0.0000 4 Li :pz -0.0171 0.3214 0.1736 -0.3329 0.8765 -0.6309 -0.0000 5 Li :pz 0.0033 -0.0088 0.4984 1.0833 -0.3550 0.2432 -0.0000 6 Li :dxx 0.0001 -0.0232 0.0113 -0.0177 -0.0885 -0.2531 -0.5000 7 Li :dyy 0.0001 -0.0232 0.0113 -0.0177 -0.0885 -0.2531 0.5000 8 Li :dzz -0.0049 0.0323 -0.0313 0.0091 -0.0706 0.3956 -0.0000 9 H :s 0.0094 0.6986 0.1163 -0.1610 0.0310 0.1691 0.0000 10 H :s 0.0129 -0.1682 0.0741 -0.4462 -0.4252 0.2501 0.0000 11 H :pz -0.0012 -0.0164 -0.0038 0.0071 0.0256 0.0025 -0.0000 Orbital 8 9 10 11 1 Li :s -1.6479 0.3931 0.3809 -1.3020 2 Li :s -4.8357 -0.3420 1.6535 -3.3959 3 Li :s -0.1454 -0.5056 -0.1675 0.0898 4 Li :pz -2.1513 2.1266 0.6546 -1.8802 5 Li :pz -0.0018 -0.1267 -0.3227 0.1913 6 Li :dxx 1.0102 0.4010 -0.5151 0.6052 7 Li :dyy 1.0102 0.4010 -0.5151 0.6052 8 Li :dzz 0.0176 1.4632 -0.0144 -0.0701 9 H :s -0.4991 -0.3699 -2.4022 -0.0201 10 H :s 4.0089 -2.8231 1.8171 2.7065 11 H :pz 0.0159 -0.0046 0.0420 -1.2184 Molecular orbitals for symmetry species 2 (B1 ) ------------------------------------------------ Orbital 1 2 3 4 1 Li :px 0.0697 -1.2707 0.1479 -0.2457 2 Li :px 0.9530 0.8578 -0.0496 0.0803 3 Li :dxz -0.0517 0.1138 0.9959 -0.3254 4 H :px 0.0087 -0.0099 -0.0106 1.0728 Molecular orbitals for symmetry species 3 (B2 ) ------------------------------------------------ Orbital 1 2 3 4 1 Li :py 0.0697 -1.2707 0.1479 -0.2457 2 Li :py 0.9530 0.8578 -0.0496 0.0803 3 Li :dyz -0.0517 0.1138 0.9959 -0.3254 4 H :py 0.0087 -0.0099 -0.0106 1.0728 Molecular orbitals for symmetry species 4 (A2 ) ------------------------------------------------ Orbital 1 1 Li :dxy 1.0000 Total CPU time used in SIRIUS : 0.04 seconds Total wall time used in SIRIUS : 0.01 seconds Date and time (Linux) : Wed Oct 9 17:21:40 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 -2.4392 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 : 9 Number of t2 amplitudes : 66 Total number of amplitudes in ccsd : 75 Iter. 1: Coupled cluster MP2 energy : -8.0014516781475002 Iter. 1: Coupled cluster CC2 energy : -8.0014501350501703 Iter. 2: Coupled cluster CC2 energy : -8.0015475879911317 Iter. 3: Coupled cluster CC2 energy : -8.0015583221442341 Iter. 4: Coupled cluster CC2 energy : -8.0015562318301061 Iter. 5: Coupled cluster CC2 energy : -8.0015563827343517 Iter. 6: Coupled cluster CC2 energy : -8.0015563879645377 CC2 energy converged to within 0.10D-07 is -8.001556387965 Final 2-norm of the CC vector function: 6.80316674D-06 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -7.9783867459 Total MP2 energy: -8.0014516781 Total CC2 energy: -8.0015563880 +--------------------------------------------+ ! 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: 75 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 0.1454610022 3.9581952187 2 0.2526382549 6.8746366193 3 0.2872082893 7.8153351085 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -7.856095385753984 @@ 1 2 -7.748918133096872 @@ 1 3 -7.714348098660422 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.9582 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.2063 % Double Excitation Contribution : 3.7937 % ||T1||/||T2|| : 5.0358 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 | | 0.936885 | | 1 1 | 3 1 | 3 | | 0.256447 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 1 1 | 1 1 | 1 | 0.093040 | | 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.119595 | | 1 1 1 1 | 4 1 1 1 | 4 1 | 7 | 0.078892 | | 1 1 1 1 | 8 1 1 1 | 8 1 | 29 | -0.063450 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9883 Printed all single excitations greater than 0.196170 Printed all double excitations greater than 0.038955 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.8746 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.2664 % Double Excitation Contribution : 2.7336 % ||T1||/||T2|| : 5.9650 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 | | 0.969440 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.051240 | | 1 1 1 1 | 2 2 1 1 | 2 2 | 3 | -0.118033 | | 1 1 1 1 | 3 2 1 1 | 3 2 | 5 | -0.034683 | | 1 1 1 1 | 4 2 1 1 | 4 2 | 8 | 0.052257 | | 1 1 1 1 | 8 2 1 1 | 8 2 | 30 | -0.056912 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9816 Printed all single excitations greater than 0.197247 Printed all double excitations greater than 0.033067 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.8153 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.9116 % Double Excitation Contribution : 4.0884 % ||T1||/||T2|| : 4.8435 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 | | -0.270281 | | 1 1 | 3 1 | 3 | | 0.930349 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 1 1 | 3 1 | 4 | 0.102052 | | 1 1 1 1 | 3 2 1 1 | 3 2 | 5 | -0.114707 | | 1 1 1 1 | 4 3 1 1 | 4 3 | 9 | 0.082602 | | 1 1 1 1 | 8 3 1 1 | 8 3 | 31 | -0.069639 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9868 Printed all single excitations greater than 0.195869 Printed all double excitations greater than 0.040440 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 141 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 0.1258981895 3.4258640069 2 0.2203824412 5.9969112796 3 0.2875091868 7.8235229450 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -7.875658198424216 @@ 1 2 -7.781173946801476 @@ 1 3 -7.714047201196918 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.4259 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.5035 % Double Excitation Contribution (+/-): 0.0000 % / 0.4965 % ||T1||/||T2|| : 14.1565 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 | | 0.895636 | | 1 1 | 2 1 | 2 | | -0.335345 | | 1 1 | 3 1 | 3 | | 0.213245 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.040348 | | 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | 0.037073 | | 1 1 1 1 | 8 1 1 1 | 8 1 | (-) 29 | -0.032897 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9819 Printed all single excitations greater than 0.199503 Printed all double excitations greater than 0.014093 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.9969 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4010 % Double Excitation Contribution (+/-): 0.0000 % / 0.5990 % ||T1||/||T2|| : 12.8816 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 | | 0.307605 | | 1 1 | 2 1 | 2 | | 0.905544 | | 1 1 | 3 1 | 3 | | 0.225361 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.055702 | | 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | 0.018387 | | 1 1 1 1 | 4 2 1 1 | 4 2 | (-) 8 | 0.024358 | | 1 1 1 1 | 6 2 1 1 | 6 2 | (-) 17 | -0.018434 | | 1 1 1 1 | 8 2 1 1 | 8 2 | (-) 30 | -0.032316 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9853 Printed all single excitations greater than 0.199400 Printed all double excitations greater than 0.015479 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.8235 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0457 % Double Excitation Contribution (+/-): 0.0000 % / 0.9543 % ||T1||/||T2|| : 10.1877 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 | | -0.279426 | | 1 1 | 3 1 | 3 | | 0.943135 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.036291 | | 1 1 1 1 | 3 1 1 1 | 3 1 | (-) 4 | -0.039463 | | 1 1 1 1 | 3 2 1 1 | 3 2 | (-) 5 | 0.054496 | | 1 1 1 1 | 4 3 1 1 | 4 3 | (-) 9 | 0.041714 | | 1 1 1 1 | 8 3 1 1 | 8 3 | (-) 31 | -0.034314 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9881 Printed all single excitations greater than 0.199043 Printed all double excitations greater than 0.019538 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 44 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. 5 SYMMETRY CLASS NR. 2 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1827512291 4.9729139089 2 0.2880063128 7.8370504320 3 0.4538874161 12.3509048668 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -7.818805158901831 @@ 2 2 -7.713550075182941 @@ 2 3 -7.547668971891794 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.9729 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.5039 % Double Excitation Contribution : 4.4961 % ||T1||/||T2|| : 4.6088 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 | | 0.910395 | | 2 1 | 2 1 | 2 | | -0.351402 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | 0.097167 | | 2 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.122010 | | 2 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.085948 | | 2 1 1 1 | 4 2 1 1 | 4 2 | 8 | -0.067094 | | 2 1 1 1 | 1 4 1 1 | 1 4 | 13 | -0.047375 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9954 Printed all single excitations greater than 0.195452 Printed all double excitations greater than 0.042408 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.8371 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.0485 % Double Excitation Contribution : 3.9515 % ||T1||/||T2|| : 4.9302 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 | | 0.353175 | | 2 1 | 2 1 | 2 | | 0.913068 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.068319 | | 2 1 1 1 | 2 3 1 1 | 2 3 | 10 | 0.083683 | | 2 1 1 1 | 3 3 1 1 | 3 3 | 11 | -0.092782 | | 2 1 1 1 | 1 4 1 1 | 1 4 | 13 | 0.094063 | | 2 1 1 1 | 1 5 1 1 | 1 5 | 17 | -0.069989 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9962 Printed all single excitations greater than 0.196009 Printed all double excitations greater than 0.039757 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.3509 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8836 % Double Excitation Contribution : 3.1164 % ||T1||/||T2|| : 5.5757 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 | | 0.982377 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.047630 | | 2 1 1 1 | 2 3 1 1 | 2 3 | 10 | 0.043327 | | 2 1 1 1 | 3 5 1 1 | 3 5 | 19 | 0.059744 | | 2 1 1 1 | 4 5 1 1 | 4 5 | 20 | -0.084327 | | 2 1 1 1 | 2 6 1 1 | 2 6 | 22 | 0.076520 | | 2 1 1 1 | 2 7 1 1 | 2 7 | 26 | -0.076622 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9958 Printed all single excitations greater than 0.196859 Printed all double excitations greater than 0.035306 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 84 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. 45 SYMMETRY CLASS NR. 2 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1636194829 4.4523126132 2 0.2760270722 7.5110787151 3 0.4072774810 11.0825840150 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -7.837936905073649 @@ 2 2 -7.725529315723281 @@ 2 3 -7.594278906984895 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.4523 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4360 % Double Excitation Contribution (+/-): 0.0000 % / 0.5640 % ||T1||/||T2|| : 13.2780 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 | | 0.857513 | | 2 1 | 2 1 | 2 | | -0.470178 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.029983 | | 2 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.044742 | | 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.029689 | | 2 1 1 1 | 4 2 1 1 | 4 2 | (-) 8 | 0.029796 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9803 Printed all single excitations greater than 0.199435 Printed all double excitations greater than 0.015020 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.5111 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1759 % Double Excitation Contribution (+/-): 0.0000 % / 0.8241 % ||T1||/||T2|| : 10.9700 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 | | 0.494337 | | 2 1 | 2 1 | 2 | | 0.843914 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.027511 | | 2 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.039658 | | 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.024032 | | 2 1 1 1 | 4 2 1 1 | 4 2 | (-) 8 | 0.020476 | | 2 1 1 1 | 2 3 1 1 | 2 3 | (-) 10 | -0.031740 | | 2 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | 0.042920 | | 2 1 1 1 | 1 4 1 1 | 1 4 | (-) 13 | -0.029188 | | 2 1 1 1 | 1 5 1 1 | 1 5 | (-) 17 | 0.027689 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9820 Printed all single excitations greater than 0.199174 Printed all double excitations greater than 0.018156 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 11.0826 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3896 % Double Excitation Contribution (+/-): 0.0000 % / 0.6104 % ||T1||/||T2|| : 12.7601 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 | | -0.250682 | | 2 1 | 3 1 | 3 | | -0.960895 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | -0.021146 | | 2 1 1 1 | 1 4 1 1 | 1 4 | (-) 13 | 0.019113 | | 2 1 1 1 | 3 5 1 1 | 3 5 | (-) 19 | 0.034558 | | 2 1 1 1 | 4 5 1 1 | 4 5 | (-) 20 | -0.039758 | | 2 1 1 1 | 2 6 1 1 | 2 6 | (-) 22 | 0.031042 | | 2 1 1 1 | 2 7 1 1 | 2 7 | (-) 26 | -0.025703 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9957 Printed all single excitations greater than 0.199389 Printed all double excitations greater than 0.015626 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 44 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. 5 SYMMETRY CLASS NR. 3 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1827512291 4.9729139089 2 0.2880063128 7.8370504320 3 0.4538874161 12.3509048668 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -7.818805158901831 @@ 3 2 -7.713550075182940 @@ 3 3 -7.547668971891794 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.9729 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.5039 % Double Excitation Contribution : 4.4961 % ||T1||/||T2|| : 4.6088 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 | | 0.910395 | | 3 1 | 2 1 | 2 | | -0.351402 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | 0.097167 | | 3 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.122010 | | 3 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.085948 | | 3 1 1 1 | 4 2 1 1 | 4 2 | 8 | -0.067094 | | 3 1 1 1 | 1 4 1 1 | 1 4 | 13 | -0.047375 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9954 Printed all single excitations greater than 0.195452 Printed all double excitations greater than 0.042408 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.8371 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.0485 % Double Excitation Contribution : 3.9515 % ||T1||/||T2|| : 4.9302 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 | | 0.353175 | | 3 1 | 2 1 | 2 | | 0.913068 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.068319 | | 3 1 1 1 | 2 3 1 1 | 2 3 | 10 | 0.083683 | | 3 1 1 1 | 3 3 1 1 | 3 3 | 11 | -0.092782 | | 3 1 1 1 | 1 4 1 1 | 1 4 | 13 | 0.094063 | | 3 1 1 1 | 1 5 1 1 | 1 5 | 17 | -0.069989 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9962 Printed all single excitations greater than 0.196009 Printed all double excitations greater than 0.039757 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.3509 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8836 % Double Excitation Contribution : 3.1164 % ||T1||/||T2|| : 5.5757 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 | | 0.982377 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.047630 | | 3 1 1 1 | 2 3 1 1 | 2 3 | 10 | 0.043327 | | 3 1 1 1 | 3 5 1 1 | 3 5 | 19 | 0.059744 | | 3 1 1 1 | 4 5 1 1 | 4 5 | 20 | -0.084327 | | 3 1 1 1 | 2 6 1 1 | 2 6 | 22 | 0.076520 | | 3 1 1 1 | 2 7 1 1 | 2 7 | 26 | -0.076622 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9958 Printed all single excitations greater than 0.196859 Printed all double excitations greater than 0.035306 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 84 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. 45 SYMMETRY CLASS NR. 3 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1636194829 4.4523126132 2 0.2760270722 7.5110787151 3 0.4072774810 11.0825840150 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -7.837936905073649 @@ 3 2 -7.725529315723282 @@ 3 3 -7.594278906984895 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.4523 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4360 % Double Excitation Contribution (+/-): 0.0000 % / 0.5640 % ||T1||/||T2|| : 13.2780 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 | | 0.857513 | | 3 1 | 2 1 | 2 | | -0.470178 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.029983 | | 3 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.044742 | | 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.029689 | | 3 1 1 1 | 4 2 1 1 | 4 2 | (-) 8 | 0.029796 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9803 Printed all single excitations greater than 0.199435 Printed all double excitations greater than 0.015020 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.5111 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1759 % Double Excitation Contribution (+/-): 0.0000 % / 0.8241 % ||T1||/||T2|| : 10.9700 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 | | 0.494337 | | 3 1 | 2 1 | 2 | | 0.843914 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.027511 | | 3 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.039658 | | 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.024032 | | 3 1 1 1 | 4 2 1 1 | 4 2 | (-) 8 | 0.020476 | | 3 1 1 1 | 2 3 1 1 | 2 3 | (-) 10 | -0.031740 | | 3 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | 0.042920 | | 3 1 1 1 | 1 4 1 1 | 1 4 | (-) 13 | -0.029188 | | 3 1 1 1 | 1 5 1 1 | 1 5 | (-) 17 | 0.027689 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9820 Printed all single excitations greater than 0.199174 Printed all double excitations greater than 0.018156 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 11.0826 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3896 % Double Excitation Contribution (+/-): 0.0000 % / 0.6104 % ||T1||/||T2|| : 12.7601 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 | | -0.250682 | | 3 1 | 3 1 | 3 | | -0.960895 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | -0.021146 | | 3 1 1 1 | 1 4 1 1 | 1 4 | (-) 13 | 0.019113 | | 3 1 1 1 | 3 5 1 1 | 3 5 | (-) 19 | 0.034558 | | 3 1 1 1 | 4 5 1 1 | 4 5 | (-) 20 | -0.039758 | | 3 1 1 1 | 2 6 1 1 | 2 6 | (-) 22 | 0.031042 | | 3 1 1 1 | 2 7 1 1 | 2 7 | (-) 26 | -0.025703 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9957 Printed all single excitations greater than 0.199389 Printed all double excitations greater than 0.015626 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 26 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. 4 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4407790511 11.9942081122 2 0.7075205190 19.2526126778 3 0.8445995383 22.9827225415 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -7.560777336827965 @@ 4 2 -7.294035869007815 @@ 4 3 -7.156956849618645 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.9942 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.3322 % Double Excitation Contribution : 4.6678 % ||T1||/||T2|| : 4.5192 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 | | 0.976382 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 1 1 | 1 1 | 1 | -0.051812 | | 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | 0.044143 | | 3 2 1 1 | 1 2 1 1 | 1 2 | 5 | 0.044143 | | 3 2 1 1 | 2 2 1 1 | 2 2 | 6 | -0.053483 | | 4 1 1 1 | 1 1 1 1 | 1 1 | 17 | 0.088139 | | 4 1 1 1 | 1 2 1 1 | 1 2 | 18 | -0.101632 | | 4 1 1 1 | 1 4 1 1 | 1 4 | 20 | 0.100600 | | 4 1 1 1 | 1 8 1 1 | 1 8 | 24 | -0.069557 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9979 Printed all single excitations greater than 0.976382 Printed all double excitations greater than 0.043210 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.2526 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.2315 % Double Excitation Contribution : 99.7685 % ||T1||/||T2|| : 0.0482 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 | | 0.048111 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 1 1 | 1 1 | 1 | 0.998669 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9998 Printed all single excitations greater than 0.009622 Printed all double excitations greater than 0.199768 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 22.9827 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0000 % Double Excitation Contribution : 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 | 2 1 1 1 | 2 1 | 2 | 0.707112 | | 3 2 1 1 | 1 2 1 1 | 1 2 | 5 | -0.707102 | +=============================================================================+ Norm of Printed Amplitude Vector : 1.0000 Printed all single excitations greater than 0.010000 Printed all double excitations greater than 0.200000 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 51 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 1 Start vector guessed from diagonal ... selected element no. 27 Start vector guessed from diagonal ... selected element no. 28 SYMMETRY CLASS NR. 4 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4392628496 11.9529501686 2 0.7068403547 19.2341044664 3 0.8445995757 22.9827235593 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -7.562293538401598 @@ 4 2 -7.294716033280171 @@ 4 3 -7.156956812215947 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.9530 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3785 % Double Excitation Contribution (+/-): 0.0000 % / 0.6215 % ||T1||/||T2|| : 12.6457 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 | | 0.996888 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 1 1 1 | 1 1 | (-) 17 | -0.035050 | | 4 1 1 1 | 1 2 1 1 | 1 2 | (-) 18 | 0.045931 | | 4 1 1 1 | 1 4 1 1 | 1 4 | (-) 20 | -0.037782 | | 4 1 1 1 | 1 8 1 1 | 1 8 | (-) 24 | 0.034638 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9999 Printed all single excitations greater than 0.996888 Printed all double excitations greater than 0.015766 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.2341 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 : 22.9827 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0000 % Double Excitation Contribution (+/-): 0.0000 % / 100.0000 % ||T1||/||T2|| : 0.0007 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 | 2 1 1 1 | 2 1 | (-) 2 | 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 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 9 Number of t2 amplitudes : 66 Total number of amplitudes in ccsd : 75 Iter. 1: Coupled cluster RSTAR energy : -8.0015563879645377 Iter. 1: Coupled cluster CCSD energy : -8.0073443275004212 Iter. 2: Coupled cluster CCSD energy : -8.0097278110261936 Iter. 3: Coupled cluster CCSD energy : -8.0098485408859368 Iter. 4: Coupled cluster CCSD energy : -8.0099142533698977 Iter. 5: Coupled cluster CCSD energy : -8.0099072111120666 Iter. 6: Coupled cluster CCSD energy : -8.0099059204322867 Iter. 7: Coupled cluster CCSD energy : -8.0099080896120292 Iter. 8: Coupled cluster CCSD energy : -8.0099086425051151 Iter. 9: Coupled cluster CCSD energy : -8.0099085935402119 Iter. 10: Coupled cluster CCSD energy : -8.0099085742836795 Iter. 11: Coupled cluster CCSD energy : -8.0099085771470513 CCSD energy converged to within 0.10D-07 is -8.009908577147 Final 2-norm of the CC vector function: 3.45311188D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -7.9783867459 Total RSTAR energy: -8.0015563880 Total CCSD energy: -8.0099085771 +--------------------------------------------+ ! 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: 75 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 0.1362226449 3.7068067272 2 0.2433663017 6.6223339385 3 0.2803915393 7.6298419053 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -7.873685932292780 @@ 1 2 -7.766542275475977 @@ 1 3 -7.729517037839376 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.7068 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.0944 % Double Excitation Contribution : 8.9056 % ||T1||/||T2|| : 3.1983 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 | | 0.907891 | | 1 1 | 3 1 | 3 | | 0.255141 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 1 1 | 1 1 | 1 | 0.115952 | | 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.175944 | | 1 1 1 1 | 4 1 1 1 | 4 1 | 7 | 0.135042 | | 1 1 1 1 | 8 1 1 1 | 8 1 | 29 | -0.124068 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9836 Printed all single excitations greater than 0.190887 Printed all double excitations greater than 0.059684 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.6223 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.9519 % Double Excitation Contribution : 7.0481 % ||T1||/||T2|| : 3.6315 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 | | 0.942630 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.090591 | | 1 1 1 1 | 2 2 1 1 | 2 2 | 3 | -0.168473 | | 1 1 1 1 | 4 2 1 1 | 4 2 | 8 | 0.103697 | | 1 1 1 1 | 6 2 1 1 | 6 2 | 17 | -0.056745 | | 1 1 1 1 | 8 2 1 1 | 8 2 | 30 | -0.117056 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9761 Printed all single excitations greater than 0.192823 Printed all double excitations greater than 0.053097 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.6298 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.7074 % Double Excitation Contribution : 8.2926 % ||T1||/||T2|| : 3.3255 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 | | -0.277940 | | 1 1 | 3 1 | 3 | | 0.903857 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 1 1 | 3 1 | 4 | 0.117277 | | 1 1 1 1 | 3 2 1 1 | 3 2 | 5 | -0.159225 | | 1 1 1 1 | 4 3 1 1 | 4 3 | 9 | 0.132229 | | 1 1 1 1 | 8 3 1 1 | 8 3 | 31 | -0.128465 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9835 Printed all single excitations greater than 0.191528 Printed all double excitations greater than 0.057594 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 141 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 0.1229438128 3.3454713255 2 0.2172469730 5.9115908519 3 0.2800220791 7.6197883803 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -7.886964764376322 @@ 1 2 -7.792661604104429 @@ 1 3 -7.729886498096263 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.3455 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7593 % Double Excitation Contribution (+/-): 0.0000 % / 1.2407 % ||T1||/||T2|| : 8.9220 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 | | 0.902991 | | 1 1 | 2 1 | 2 | | -0.304256 | | 1 1 | 3 1 | 3 | | 0.225425 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.059492 | | 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | 0.056079 | | 1 1 1 1 | 8 1 1 1 | 8 1 | (-) 29 | -0.059712 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9844 Printed all single excitations greater than 0.198755 Printed all double excitations greater than 0.022277 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.9116 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5565 % Double Excitation Contribution (+/-): 0.0000 % / 1.4435 % ||T1||/||T2|| : 8.2628 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 | | 0.252527 | | 1 1 | 2 1 | 2 | | 0.919142 | | 1 1 | 3 1 | 3 | | 0.222453 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.078107 | | 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | 0.024790 | | 1 1 1 1 | 4 2 1 1 | 4 2 | (-) 8 | 0.044922 | | 1 1 1 1 | 6 2 1 1 | 6 2 | (-) 17 | -0.025389 | | 1 1 1 1 | 8 2 1 1 | 8 2 | (-) 30 | -0.054736 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9851 Printed all single excitations greater than 0.198551 Printed all double excitations greater than 0.024030 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.6198 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7863 % Double Excitation Contribution (+/-): 0.0000 % / 2.2137 % ||T1||/||T2|| : 6.6463 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 | | -0.288019 | | 1 1 | 3 1 | 3 | | 0.932616 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.038649 | | 1 1 1 1 | 3 1 1 1 | 3 1 | (-) 4 | -0.059020 | | 1 1 1 1 | 3 2 1 1 | 3 2 | (-) 5 | 0.080340 | | 1 1 1 1 | 4 3 1 1 | 4 3 | (-) 9 | 0.067039 | | 1 1 1 1 | 8 3 1 1 | 8 3 | (-) 31 | -0.065536 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9864 Printed all single excitations greater than 0.197774 Printed all double excitations greater than 0.029757 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 44 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 0.1735458308 4.7224222802 2 0.2794900602 7.6053114100 3 0.4440903119 12.0843121024 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -7.836362746336922 @@ 2 2 -7.730418516981256 @@ 2 3 -7.565818265197770 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.7224 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.5655 % Double Excitation Contribution : 9.4345 % ||T1||/||T2|| : 3.0983 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 | | 0.878892 | | 2 1 | 2 1 | 2 | | -0.360331 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | 0.119348 | | 2 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.163139 | | 2 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.128085 | | 2 1 1 1 | 4 2 1 1 | 4 2 | 8 | -0.126354 | | 2 1 1 1 | 3 3 1 1 | 3 3 | 11 | 0.065851 | | 2 1 1 1 | 1 4 1 1 | 1 4 | 13 | -0.070346 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9924 Printed all single excitations greater than 0.190332 Printed all double excitations greater than 0.061431 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.6053 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.2442 % Double Excitation Contribution : 8.7558 % ||T1||/||T2|| : 3.2282 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 | | 0.370253 | | 2 1 | 2 1 | 2 | | 0.879265 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.076283 | | 2 1 1 1 | 2 3 1 1 | 2 3 | 10 | 0.119826 | | 2 1 1 1 | 3 3 1 1 | 3 3 | 11 | -0.144344 | | 2 1 1 1 | 1 4 1 1 | 1 4 | 13 | 0.142983 | | 2 1 1 1 | 1 5 1 1 | 1 5 | 17 | -0.127501 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9939 Printed all single excitations greater than 0.191044 Printed all double excitations greater than 0.059181 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.0843 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.6423 % Double Excitation Contribution : 8.3577 % ||T1||/||T2|| : 3.3113 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 | | 0.954090 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 5 1 1 | 3 5 | 19 | 0.105551 | | 2 1 1 1 | 4 5 1 1 | 4 5 | 20 | -0.159910 | | 2 1 1 1 | 2 6 1 1 | 2 6 | 22 | 0.139896 | | 2 1 1 1 | 2 7 1 1 | 2 7 | 26 | -0.143448 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9936 Printed all single excitations greater than 0.191460 Printed all double excitations greater than 0.057819 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 84 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 0.1581738861 4.3041303861 2 0.2695768453 7.3355591109 3 0.4009055437 10.9091947828 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -7.851734691069072 @@ 2 2 -7.740331731872596 @@ 2 3 -7.609003033400968 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.3041 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2913 % Double Excitation Contribution (+/-): 0.0000 % / 1.7087 % ||T1||/||T2|| : 7.5846 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 | | 0.856823 | | 2 1 | 2 1 | 2 | | -0.464228 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.049088 | | 2 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.070256 | | 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.053242 | | 2 1 1 1 | 4 2 1 1 | 4 2 | (-) 8 | 0.056422 | | 2 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | -0.030163 | | 2 1 1 1 | 1 4 1 1 | 1 4 | (-) 13 | 0.027651 | | 2 1 1 1 | 1 5 1 1 | 1 5 | (-) 17 | -0.026885 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9826 Printed all single excitations greater than 0.198284 Printed all double excitations greater than 0.026143 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.3356 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9830 % Double Excitation Contribution (+/-): 0.0000 % / 2.0170 % ||T1||/||T2|| : 6.9698 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 | | 0.482995 | | 2 1 | 2 1 | 2 | | 0.846146 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.031997 | | 2 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.047436 | | 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.034381 | | 2 1 1 1 | 4 2 1 1 | 4 2 | (-) 8 | 0.037245 | | 2 1 1 1 | 2 3 1 1 | 2 3 | (-) 10 | -0.050696 | | 2 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | 0.070030 | | 2 1 1 1 | 1 4 1 1 | 1 4 | (-) 13 | -0.053582 | | 2 1 1 1 | 1 5 1 1 | 1 5 | (-) 17 | 0.053821 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9840 Printed all single excitations greater than 0.197973 Printed all double excitations greater than 0.028405 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.9092 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.1669 % Double Excitation Contribution (+/-): 0.0000 % / 1.8331 % ||T1||/||T2|| : 7.3179 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 | | -0.221760 | | 2 1 | 3 1 | 3 | | -0.962366 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | -0.030660 | | 2 1 1 1 | 1 4 1 1 | 1 4 | (-) 13 | 0.029155 | | 2 1 1 1 | 1 5 1 1 | 1 5 | (-) 17 | -0.027901 | | 2 1 1 1 | 3 5 1 1 | 3 5 | (-) 19 | 0.060376 | | 2 1 1 1 | 4 5 1 1 | 4 5 | (-) 20 | -0.071023 | | 2 1 1 1 | 2 6 1 1 | 2 6 | (-) 22 | 0.054744 | | 2 1 1 1 | 2 7 1 1 | 2 7 | (-) 26 | -0.050276 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9960 Printed all single excitations greater than 0.198158 Printed all double excitations greater than 0.027079 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 44 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 0.1735458308 4.7224222802 2 0.2794900602 7.6053114100 3 0.4440903119 12.0843121024 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -7.836362746336922 @@ 3 2 -7.730418516981256 @@ 3 3 -7.565818265197770 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.7224 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.5655 % Double Excitation Contribution : 9.4345 % ||T1||/||T2|| : 3.0983 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 | | 0.878892 | | 3 1 | 2 1 | 2 | | -0.360331 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | 0.119348 | | 3 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.163139 | | 3 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.128085 | | 3 1 1 1 | 4 2 1 1 | 4 2 | 8 | -0.126354 | | 3 1 1 1 | 3 3 1 1 | 3 3 | 11 | 0.065851 | | 3 1 1 1 | 1 4 1 1 | 1 4 | 13 | -0.070346 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9924 Printed all single excitations greater than 0.190332 Printed all double excitations greater than 0.061431 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.6053 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.2442 % Double Excitation Contribution : 8.7558 % ||T1||/||T2|| : 3.2282 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 | | 0.370253 | | 3 1 | 2 1 | 2 | | 0.879265 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.076283 | | 3 1 1 1 | 2 3 1 1 | 2 3 | 10 | 0.119826 | | 3 1 1 1 | 3 3 1 1 | 3 3 | 11 | -0.144344 | | 3 1 1 1 | 1 4 1 1 | 1 4 | 13 | 0.142983 | | 3 1 1 1 | 1 5 1 1 | 1 5 | 17 | -0.127501 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9939 Printed all single excitations greater than 0.191044 Printed all double excitations greater than 0.059181 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.0843 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.6423 % Double Excitation Contribution : 8.3577 % ||T1||/||T2|| : 3.3113 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 | | 0.954090 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 3 5 1 1 | 3 5 | 19 | 0.105551 | | 3 1 1 1 | 4 5 1 1 | 4 5 | 20 | -0.159910 | | 3 1 1 1 | 2 6 1 1 | 2 6 | 22 | 0.139896 | | 3 1 1 1 | 2 7 1 1 | 2 7 | 26 | -0.143448 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9936 Printed all single excitations greater than 0.191460 Printed all double excitations greater than 0.057819 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 84 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 0.1581738861 4.3041303861 2 0.2695768453 7.3355591109 3 0.4009055437 10.9091947828 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -7.851734691069073 @@ 3 2 -7.740331731872597 @@ 3 3 -7.609003033400967 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.3041 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2913 % Double Excitation Contribution (+/-): 0.0000 % / 1.7087 % ||T1||/||T2|| : 7.5846 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 | | 0.856823 | | 3 1 | 2 1 | 2 | | -0.464228 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.049088 | | 3 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.070256 | | 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.053242 | | 3 1 1 1 | 4 2 1 1 | 4 2 | (-) 8 | 0.056422 | | 3 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | -0.030163 | | 3 1 1 1 | 1 4 1 1 | 1 4 | (-) 13 | 0.027651 | | 3 1 1 1 | 1 5 1 1 | 1 5 | (-) 17 | -0.026885 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9826 Printed all single excitations greater than 0.198284 Printed all double excitations greater than 0.026143 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.3356 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9830 % Double Excitation Contribution (+/-): 0.0000 % / 2.0170 % ||T1||/||T2|| : 6.9698 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 | | 0.482995 | | 3 1 | 2 1 | 2 | | 0.846146 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.031997 | | 3 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.047436 | | 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.034381 | | 3 1 1 1 | 4 2 1 1 | 4 2 | (-) 8 | 0.037245 | | 3 1 1 1 | 2 3 1 1 | 2 3 | (-) 10 | -0.050696 | | 3 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | 0.070030 | | 3 1 1 1 | 1 4 1 1 | 1 4 | (-) 13 | -0.053582 | | 3 1 1 1 | 1 5 1 1 | 1 5 | (-) 17 | 0.053821 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9840 Printed all single excitations greater than 0.197973 Printed all double excitations greater than 0.028405 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.9092 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.1669 % Double Excitation Contribution (+/-): 0.0000 % / 1.8331 % ||T1||/||T2|| : 7.3179 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 | | -0.221760 | | 3 1 | 3 1 | 3 | | -0.962366 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | -0.030660 | | 3 1 1 1 | 1 4 1 1 | 1 4 | (-) 13 | 0.029155 | | 3 1 1 1 | 1 5 1 1 | 1 5 | (-) 17 | -0.027901 | | 3 1 1 1 | 3 5 1 1 | 3 5 | (-) 19 | 0.060376 | | 3 1 1 1 | 4 5 1 1 | 4 5 | (-) 20 | -0.071023 | | 3 1 1 1 | 2 6 1 1 | 2 6 | (-) 22 | 0.054744 | | 3 1 1 1 | 2 7 1 1 | 2 7 | (-) 26 | -0.050276 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9960 Printed all single excitations greater than 0.198158 Printed all double excitations greater than 0.027079 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 26 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 0.4286771980 11.6648999360 2 0.5959991852 16.2179628164 3 0.6923245062 18.8391081360 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -7.581231379176337 @@ 4 2 -7.413909391981162 @@ 4 3 -7.317584070952265 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.6649 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.3528 % Double Excitation Contribution : 10.6472 % ||T1||/||T2|| : 2.8969 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 | | 0.945266 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 2 1 1 | 2 2 | 6 | -0.070189 | | 4 1 1 1 | 1 1 1 1 | 1 1 | 17 | 0.116944 | | 4 1 1 1 | 1 2 1 1 | 1 2 | 18 | -0.157568 | | 4 1 1 1 | 1 4 1 1 | 1 4 | 20 | 0.134482 | | 4 1 1 1 | 1 8 1 1 | 1 8 | 24 | -0.129451 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9858 Printed all single excitations greater than 0.189053 Printed all double excitations greater than 0.065260 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.2180 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.9312 % Double Excitation Contribution : 99.0688 % ||T1||/||T2|| : 0.0969 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 | | -0.096498 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 1 1 | 1 1 | 1 | -0.565196 | | 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | 0.437860 | | 3 2 1 1 | 3 1 1 1 | 3 1 | 3 | -0.256007 | | 3 2 1 1 | 1 2 1 1 | 1 2 | 5 | 0.437860 | | 3 2 1 1 | 2 2 1 1 | 2 2 | 6 | -0.227603 | | 3 2 1 1 | 1 3 1 1 | 1 3 | 9 | -0.256007 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9461 Printed all single excitations greater than 0.096498 Printed all double excitations greater than 0.199067 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 18.8391 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0000 % Double Excitation Contribution : 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 | 2 1 1 1 | 2 1 | 2 | 0.630397 | | 3 2 1 1 | 3 1 1 1 | 3 1 | 3 | -0.305803 | | 3 2 1 1 | 1 2 1 1 | 1 2 | 5 | -0.630396 | | 3 2 1 1 | 1 3 1 1 | 1 3 | 9 | 0.305804 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9909 Printed all single excitations greater than 0.010000 Printed all double excitations greater than 0.200000 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 51 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 0.4294622527 11.6862623620 2 0.5798482128 15.7784725008 3 0.6972804505 18.9739662398 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -7.580446324443574 @@ 4 2 -7.430060364389851 @@ 4 3 -7.312628126678413 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.6863 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8913 % Double Excitation Contribution (+/-): 0.0000 % / 2.1087 % ||T1||/||T2|| : 6.8135 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 | | 0.989401 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 1 1 1 | 1 1 | (-) 17 | -0.062134 | | 4 1 1 1 | 1 2 1 1 | 1 2 | (-) 18 | 0.083050 | | 4 1 1 1 | 1 4 1 1 | 1 4 | (-) 20 | -0.069781 | | 4 1 1 1 | 1 8 1 1 | 1 8 | (-) 24 | 0.067911 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9996 Printed all single excitations greater than 0.989401 Printed all double excitations greater than 0.029042 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.7785 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 | -0.556337 | | 3 2 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.442676 | | 3 2 1 1 | 3 1 1 1 | 3 1 | (-) 3 | -0.272671 | | 3 2 1 1 | 1 2 1 1 | 1 2 | (-) 5 | 0.442683 | | 3 2 1 1 | 2 2 1 1 | 2 2 | (-) 6 | -0.266490 | | 3 2 1 1 | 1 3 1 1 | 1 3 | (-) 9 | -0.272660 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9598 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 : 18.9740 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.1830 % Double Excitation Contribution (+/-): 0.0000 % / 99.8170 % ||T1||/||T2|| : 0.0428 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 | | -0.042775 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.628733 | | 3 2 1 1 | 3 1 1 1 | 3 1 | (-) 3 | 0.302575 | | 3 2 1 1 | 1 2 1 1 | 1 2 | (-) 5 | 0.628752 | | 3 2 1 1 | 1 3 1 1 | 1 3 | (-) 9 | -0.302547 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9877 Printed all single excitations greater than 0.042775 Printed all double excitations greater than 0.199817 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 9 Number of t2 amplitudes : 66 Total number of amplitudes in ccsd : 75 Iter. 1: Coupled cluster RSTAR energy : -8.0099085771470513 Iter. 1: Coupled cluster CC3 energy : -8.0099085815555728 CC3 energy converged to within 0.10D-07 is -8.009908581556 Final 2-norm of the CC vector function: 1.06362153D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -7.9783867459 Total RSTAR energy: -8.0099085771 Total CC3 energy: -8.0099085816 +--------------------------------------------+ ! 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: 75 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= 0.280392 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1362226549 3.7068070003 2 0.2433663038 6.6223339971 3 0.2803915438 7.6298420288 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -7.873685926664803 @@ 1 2 -7.766542277731689 @@ 1 3 -7.729517037708609 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.7068 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.0944 % Double Excitation Contribution : 8.9056 % ||T1||/||T2|| : 3.1983 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 | | 0.907891 | | 1 1 | 3 1 | 3 | | 0.255141 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 1 1 | 1 1 | 1 | 0.115952 | | 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.175944 | | 1 1 1 1 | 4 1 1 1 | 4 1 | 7 | 0.135042 | | 1 1 1 1 | 8 1 1 1 | 8 1 | 29 | -0.124068 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9836 Printed all single excitations greater than 0.190887 Printed all double excitations greater than 0.059684 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.6223 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.9519 % Double Excitation Contribution : 7.0481 % ||T1||/||T2|| : 3.6315 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 | | 0.942631 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.090591 | | 1 1 1 1 | 2 2 1 1 | 2 2 | 3 | -0.168473 | | 1 1 1 1 | 4 2 1 1 | 4 2 | 8 | 0.103697 | | 1 1 1 1 | 6 2 1 1 | 6 2 | 17 | -0.056745 | | 1 1 1 1 | 8 2 1 1 | 8 2 | 30 | -0.117056 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9761 Printed all single excitations greater than 0.192823 Printed all double excitations greater than 0.053097 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.6298 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.7074 % Double Excitation Contribution : 8.2926 % ||T1||/||T2|| : 3.3255 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 | | -0.277940 | | 1 1 | 3 1 | 3 | | 0.903857 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 1 1 | 3 1 | 4 | 0.117277 | | 1 1 1 1 | 3 2 1 1 | 3 2 | 5 | -0.159225 | | 1 1 1 1 | 4 3 1 1 | 4 3 | 9 | 0.132229 | | 1 1 1 1 | 8 3 1 1 | 8 3 | 31 | -0.128465 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9835 Printed all single excitations greater than 0.191528 Printed all double excitations greater than 0.057594 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= 0.280392 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.136223 3.706807 2 0.243366 6.622334 3 0.280392 7.629842 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 -7.729517037708609 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.7068 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.0944 % Double Excitation Contribution : 8.9056 % ||T1||/||T2|| : 3.1983 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 | | 0.907891 | | 1 1 | 3 1 | 3 | | 0.255141 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 1 1 | 1 1 | 1 | 0.115952 | | 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.175944 | | 1 1 1 1 | 4 1 1 1 | 4 1 | 7 | 0.135042 | | 1 1 1 1 | 8 1 1 1 | 8 1 | 29 | -0.124068 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9836 Printed all single excitations greater than 0.190887 Printed all double excitations greater than 0.059684 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.6223 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.9519 % Double Excitation Contribution : 7.0481 % ||T1||/||T2|| : 3.6315 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 | | 0.942631 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.090591 | | 1 1 1 1 | 2 2 1 1 | 2 2 | 3 | -0.168473 | | 1 1 1 1 | 4 2 1 1 | 4 2 | 8 | 0.103697 | | 1 1 1 1 | 6 2 1 1 | 6 2 | 17 | -0.056745 | | 1 1 1 1 | 8 2 1 1 | 8 2 | 30 | -0.117056 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9761 Printed all single excitations greater than 0.192823 Printed all double excitations greater than 0.053097 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.6298 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.7074 % Double Excitation Contribution : 8.2926 % ||T1||/||T2|| : 3.3255 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 | | -0.277940 | | 1 1 | 3 1 | 3 | | 0.903857 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 1 1 | 3 1 | 4 | 0.117277 | | 1 1 1 1 | 3 2 1 1 | 3 2 | 5 | -0.159225 | | 1 1 1 1 | 4 3 1 1 | 4 3 | 9 | 0.132229 | | 1 1 1 1 | 8 3 1 1 | 8 3 | 31 | -0.128465 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9835 Printed all single excitations greater than 0.191528 Printed all double excitations greater than 0.057594 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= 0.243366 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.136223 3.706807 2 0.243366 6.622334 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 -7.766542277731689 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.7068 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.0944 % Double Excitation Contribution : 8.9056 % ||T1||/||T2|| : 3.1983 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 | | 0.907891 | | 1 1 | 3 1 | 3 | | 0.255141 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 1 1 | 1 1 | 1 | 0.115952 | | 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.175944 | | 1 1 1 1 | 4 1 1 1 | 4 1 | 7 | 0.135042 | | 1 1 1 1 | 8 1 1 1 | 8 1 | 29 | -0.124068 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9836 Printed all single excitations greater than 0.190887 Printed all double excitations greater than 0.059684 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.6223 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.9519 % Double Excitation Contribution : 7.0481 % ||T1||/||T2|| : 3.6315 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 | | 0.942631 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.090591 | | 1 1 1 1 | 2 2 1 1 | 2 2 | 3 | -0.168473 | | 1 1 1 1 | 4 2 1 1 | 4 2 | 8 | 0.103697 | | 1 1 1 1 | 6 2 1 1 | 6 2 | 17 | -0.056745 | | 1 1 1 1 | 8 2 1 1 | 8 2 | 30 | -0.117056 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9761 Printed all single excitations greater than 0.192823 Printed all double excitations greater than 0.053097 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.136223 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.136223 3.706807 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 -7.873685926664803 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.7068 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.0944 % Double Excitation Contribution : 8.9056 % ||T1||/||T2|| : 3.1983 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 | | 0.907891 | | 1 1 | 3 1 | 3 | | 0.255141 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 1 1 | 1 1 | 1 | 0.115952 | | 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.175944 | | 1 1 1 1 | 4 1 1 1 | 4 1 | 7 | 0.135042 | | 1 1 1 1 | 8 1 1 1 | 8 1 | 29 | -0.124068 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9836 Printed all single excitations greater than 0.190887 Printed all double excitations greater than 0.059684 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 141 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= 0.280022 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1229438133 3.3454713401 2 0.2172469814 5.9115910798 3 0.2800220848 7.6197885378 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -7.886964768250469 @@ 1 2 -7.792661600138196 @@ 1 3 -7.729886496716324 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.3455 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7593 % Double Excitation Contribution (+/-): 0.0000 % / 1.2407 % ||T1||/||T2|| : 8.9220 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 | | 0.902991 | | 1 1 | 2 1 | 2 | | -0.304256 | | 1 1 | 3 1 | 3 | | 0.225425 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.059492 | | 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | 0.056079 | | 1 1 1 1 | 8 1 1 1 | 8 1 | (-) 29 | -0.059712 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9844 Printed all single excitations greater than 0.198755 Printed all double excitations greater than 0.022277 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.9116 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5565 % Double Excitation Contribution (+/-): 0.0000 % / 1.4435 % ||T1||/||T2|| : 8.2628 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 | | 0.252527 | | 1 1 | 2 1 | 2 | | 0.919142 | | 1 1 | 3 1 | 3 | | 0.222453 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.078107 | | 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | 0.024790 | | 1 1 1 1 | 4 2 1 1 | 4 2 | (-) 8 | 0.044922 | | 1 1 1 1 | 6 2 1 1 | 6 2 | (-) 17 | -0.025389 | | 1 1 1 1 | 8 2 1 1 | 8 2 | (-) 30 | -0.054736 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9851 Printed all single excitations greater than 0.198551 Printed all double excitations greater than 0.024030 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.6198 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7863 % Double Excitation Contribution (+/-): 0.0000 % / 2.2137 % ||T1||/||T2|| : 6.6463 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 | | -0.288019 | | 1 1 | 3 1 | 3 | | 0.932616 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.038649 | | 1 1 1 1 | 3 1 1 1 | 3 1 | (-) 4 | -0.059020 | | 1 1 1 1 | 3 2 1 1 | 3 2 | (-) 5 | 0.080340 | | 1 1 1 1 | 4 3 1 1 | 4 3 | (-) 9 | 0.067039 | | 1 1 1 1 | 8 3 1 1 | 8 3 | (-) 31 | -0.065536 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9864 Printed all single excitations greater than 0.197774 Printed all double excitations greater than 0.029757 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= 0.280022 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.122944 3.345471 2 0.217247 5.911591 3 0.280022 7.619789 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 -7.729886496716324 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.3455 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7593 % Double Excitation Contribution (+/-): 0.0000 % / 1.2407 % ||T1||/||T2|| : 8.9220 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 | | 0.902991 | | 1 1 | 2 1 | 2 | | -0.304256 | | 1 1 | 3 1 | 3 | | 0.225425 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.059492 | | 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | 0.056079 | | 1 1 1 1 | 8 1 1 1 | 8 1 | (-) 29 | -0.059712 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9844 Printed all single excitations greater than 0.198755 Printed all double excitations greater than 0.022277 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.9116 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5565 % Double Excitation Contribution (+/-): 0.0000 % / 1.4435 % ||T1||/||T2|| : 8.2628 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 | | 0.252527 | | 1 1 | 2 1 | 2 | | 0.919142 | | 1 1 | 3 1 | 3 | | 0.222453 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.078107 | | 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | 0.024790 | | 1 1 1 1 | 4 2 1 1 | 4 2 | (-) 8 | 0.044922 | | 1 1 1 1 | 6 2 1 1 | 6 2 | (-) 17 | -0.025389 | | 1 1 1 1 | 8 2 1 1 | 8 2 | (-) 30 | -0.054736 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9851 Printed all single excitations greater than 0.198551 Printed all double excitations greater than 0.024030 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.6198 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7863 % Double Excitation Contribution (+/-): 0.0000 % / 2.2137 % ||T1||/||T2|| : 6.6463 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 | | -0.288019 | | 1 1 | 3 1 | 3 | | 0.932616 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.038649 | | 1 1 1 1 | 3 1 1 1 | 3 1 | (-) 4 | -0.059020 | | 1 1 1 1 | 3 2 1 1 | 3 2 | (-) 5 | 0.080340 | | 1 1 1 1 | 4 3 1 1 | 4 3 | (-) 9 | 0.067039 | | 1 1 1 1 | 8 3 1 1 | 8 3 | (-) 31 | -0.065536 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9864 Printed all single excitations greater than 0.197774 Printed all double excitations greater than 0.029757 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= 0.217247 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.122944 3.345471 2 0.217247 5.911591 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 -7.792661600138195 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.3455 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7593 % Double Excitation Contribution (+/-): 0.0000 % / 1.2407 % ||T1||/||T2|| : 8.9220 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 | | 0.902991 | | 1 1 | 2 1 | 2 | | -0.304256 | | 1 1 | 3 1 | 3 | | 0.225425 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.059492 | | 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | 0.056079 | | 1 1 1 1 | 8 1 1 1 | 8 1 | (-) 29 | -0.059712 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9844 Printed all single excitations greater than 0.198755 Printed all double excitations greater than 0.022277 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.9116 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5565 % Double Excitation Contribution (+/-): 0.0000 % / 1.4435 % ||T1||/||T2|| : 8.2628 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 | | 0.252527 | | 1 1 | 2 1 | 2 | | 0.919142 | | 1 1 | 3 1 | 3 | | 0.222453 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.078107 | | 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | 0.024790 | | 1 1 1 1 | 4 2 1 1 | 4 2 | (-) 8 | 0.044922 | | 1 1 1 1 | 6 2 1 1 | 6 2 | (-) 17 | -0.025389 | | 1 1 1 1 | 8 2 1 1 | 8 2 | (-) 30 | -0.054736 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9851 Printed all single excitations greater than 0.198551 Printed all double excitations greater than 0.024030 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.122944 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.122944 3.345471 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 -7.886964768250469 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.3455 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7593 % Double Excitation Contribution (+/-): 0.0000 % / 1.2407 % ||T1||/||T2|| : 8.9220 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 | | 0.902991 | | 1 1 | 2 1 | 2 | | -0.304256 | | 1 1 | 3 1 | 3 | | 0.225425 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.059492 | | 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | 0.056079 | | 1 1 1 1 | 8 1 1 1 | 8 1 | (-) 29 | -0.059712 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9844 Printed all single excitations greater than 0.198755 Printed all double excitations greater than 0.022277 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 44 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= 0.444090 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1735458350 4.7224223950 2 0.2794900645 7.6053115273 3 0.4440903160 12.0843122113 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -7.836362746526009 @@ 2 2 -7.730418517078958 @@ 2 3 -7.565818265602521 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.7224 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.5655 % Double Excitation Contribution : 9.4345 % ||T1||/||T2|| : 3.0983 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 | | 0.878892 | | 2 1 | 2 1 | 2 | | -0.360331 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | 0.119348 | | 2 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.163139 | | 2 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.128085 | | 2 1 1 1 | 4 2 1 1 | 4 2 | 8 | -0.126354 | | 2 1 1 1 | 3 3 1 1 | 3 3 | 11 | 0.065851 | | 2 1 1 1 | 1 4 1 1 | 1 4 | 13 | -0.070346 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9924 Printed all single excitations greater than 0.190332 Printed all double excitations greater than 0.061431 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.6053 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.2442 % Double Excitation Contribution : 8.7558 % ||T1||/||T2|| : 3.2282 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 | | 0.370253 | | 2 1 | 2 1 | 2 | | 0.879265 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.076283 | | 2 1 1 1 | 2 3 1 1 | 2 3 | 10 | 0.119826 | | 2 1 1 1 | 3 3 1 1 | 3 3 | 11 | -0.144344 | | 2 1 1 1 | 1 4 1 1 | 1 4 | 13 | 0.142983 | | 2 1 1 1 | 1 5 1 1 | 1 5 | 17 | -0.127501 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9939 Printed all single excitations greater than 0.191044 Printed all double excitations greater than 0.059181 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.0843 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.6423 % Double Excitation Contribution : 8.3577 % ||T1||/||T2|| : 3.3113 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 | | 0.954090 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 5 1 1 | 3 5 | 19 | 0.105551 | | 2 1 1 1 | 4 5 1 1 | 4 5 | 20 | -0.159910 | | 2 1 1 1 | 2 6 1 1 | 2 6 | 22 | 0.139896 | | 2 1 1 1 | 2 7 1 1 | 2 7 | 26 | -0.143448 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9936 Printed all single excitations greater than 0.191460 Printed all double excitations greater than 0.057819 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= 0.444090 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.173546 4.722422 2 0.279490 7.605312 3 0.444090 12.084312 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 -7.565818265602521 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.7224 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.5655 % Double Excitation Contribution : 9.4345 % ||T1||/||T2|| : 3.0983 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 | | 0.878892 | | 2 1 | 2 1 | 2 | | -0.360331 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | 0.119348 | | 2 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.163139 | | 2 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.128085 | | 2 1 1 1 | 4 2 1 1 | 4 2 | 8 | -0.126354 | | 2 1 1 1 | 3 3 1 1 | 3 3 | 11 | 0.065851 | | 2 1 1 1 | 1 4 1 1 | 1 4 | 13 | -0.070346 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9924 Printed all single excitations greater than 0.190332 Printed all double excitations greater than 0.061431 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.6053 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.2442 % Double Excitation Contribution : 8.7558 % ||T1||/||T2|| : 3.2282 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 | | 0.370253 | | 2 1 | 2 1 | 2 | | 0.879265 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.076283 | | 2 1 1 1 | 2 3 1 1 | 2 3 | 10 | 0.119826 | | 2 1 1 1 | 3 3 1 1 | 3 3 | 11 | -0.144344 | | 2 1 1 1 | 1 4 1 1 | 1 4 | 13 | 0.142983 | | 2 1 1 1 | 1 5 1 1 | 1 5 | 17 | -0.127501 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9939 Printed all single excitations greater than 0.191044 Printed all double excitations greater than 0.059181 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.0843 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.6423 % Double Excitation Contribution : 8.3577 % ||T1||/||T2|| : 3.3113 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 | | 0.954090 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 5 1 1 | 3 5 | 19 | 0.105551 | | 2 1 1 1 | 4 5 1 1 | 4 5 | 20 | -0.159910 | | 2 1 1 1 | 2 6 1 1 | 2 6 | 22 | 0.139896 | | 2 1 1 1 | 2 7 1 1 | 2 7 | 26 | -0.143448 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9936 Printed all single excitations greater than 0.191460 Printed all double excitations greater than 0.057819 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= 0.279490 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.173546 4.722422 2 0.279490 7.605312 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 -7.730418517078958 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.7224 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.5655 % Double Excitation Contribution : 9.4345 % ||T1||/||T2|| : 3.0983 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 | | 0.878892 | | 2 1 | 2 1 | 2 | | -0.360331 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | 0.119348 | | 2 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.163139 | | 2 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.128085 | | 2 1 1 1 | 4 2 1 1 | 4 2 | 8 | -0.126354 | | 2 1 1 1 | 3 3 1 1 | 3 3 | 11 | 0.065851 | | 2 1 1 1 | 1 4 1 1 | 1 4 | 13 | -0.070346 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9924 Printed all single excitations greater than 0.190332 Printed all double excitations greater than 0.061431 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.6053 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.2442 % Double Excitation Contribution : 8.7558 % ||T1||/||T2|| : 3.2282 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 | | 0.370253 | | 2 1 | 2 1 | 2 | | 0.879265 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.076283 | | 2 1 1 1 | 2 3 1 1 | 2 3 | 10 | 0.119826 | | 2 1 1 1 | 3 3 1 1 | 3 3 | 11 | -0.144344 | | 2 1 1 1 | 1 4 1 1 | 1 4 | 13 | 0.142983 | | 2 1 1 1 | 1 5 1 1 | 1 5 | 17 | -0.127501 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9939 Printed all single excitations greater than 0.191044 Printed all double excitations greater than 0.059181 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.173546 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.173546 4.722422 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 -7.836362746526009 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.7224 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.5655 % Double Excitation Contribution : 9.4345 % ||T1||/||T2|| : 3.0983 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 | | 0.878892 | | 2 1 | 2 1 | 2 | | -0.360331 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | 0.119348 | | 2 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.163139 | | 2 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.128085 | | 2 1 1 1 | 4 2 1 1 | 4 2 | 8 | -0.126354 | | 2 1 1 1 | 3 3 1 1 | 3 3 | 11 | 0.065851 | | 2 1 1 1 | 1 4 1 1 | 1 4 | 13 | -0.070346 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9924 Printed all single excitations greater than 0.190332 Printed all double excitations greater than 0.061431 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 84 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= 0.400906 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1581738914 4.3041305297 2 0.2695768508 7.3355592600 3 0.4009055500 10.9091949537 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -7.851734690199463 @@ 2 2 -7.740331730800486 @@ 2 3 -7.609003031529675 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.3041 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2913 % Double Excitation Contribution (+/-): 0.0000 % / 1.7087 % ||T1||/||T2|| : 7.5846 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 | | 0.856823 | | 2 1 | 2 1 | 2 | | -0.464228 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.049088 | | 2 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.070256 | | 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.053242 | | 2 1 1 1 | 4 2 1 1 | 4 2 | (-) 8 | 0.056422 | | 2 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | -0.030163 | | 2 1 1 1 | 1 4 1 1 | 1 4 | (-) 13 | 0.027651 | | 2 1 1 1 | 1 5 1 1 | 1 5 | (-) 17 | -0.026885 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9826 Printed all single excitations greater than 0.198284 Printed all double excitations greater than 0.026143 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.3356 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9830 % Double Excitation Contribution (+/-): 0.0000 % / 2.0170 % ||T1||/||T2|| : 6.9698 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 | | 0.482995 | | 2 1 | 2 1 | 2 | | 0.846146 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.031997 | | 2 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.047436 | | 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.034381 | | 2 1 1 1 | 4 2 1 1 | 4 2 | (-) 8 | 0.037245 | | 2 1 1 1 | 2 3 1 1 | 2 3 | (-) 10 | -0.050696 | | 2 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | 0.070030 | | 2 1 1 1 | 1 4 1 1 | 1 4 | (-) 13 | -0.053582 | | 2 1 1 1 | 1 5 1 1 | 1 5 | (-) 17 | 0.053821 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9840 Printed all single excitations greater than 0.197973 Printed all double excitations greater than 0.028405 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.9092 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.1669 % Double Excitation Contribution (+/-): 0.0000 % / 1.8331 % ||T1||/||T2|| : 7.3179 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 | | -0.221760 | | 2 1 | 3 1 | 3 | | -0.962366 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | -0.030660 | | 2 1 1 1 | 1 4 1 1 | 1 4 | (-) 13 | 0.029155 | | 2 1 1 1 | 1 5 1 1 | 1 5 | (-) 17 | -0.027901 | | 2 1 1 1 | 3 5 1 1 | 3 5 | (-) 19 | 0.060376 | | 2 1 1 1 | 4 5 1 1 | 4 5 | (-) 20 | -0.071023 | | 2 1 1 1 | 2 6 1 1 | 2 6 | (-) 22 | 0.054744 | | 2 1 1 1 | 2 7 1 1 | 2 7 | (-) 26 | -0.050276 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9960 Printed all single excitations greater than 0.198158 Printed all double excitations greater than 0.027079 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= 0.400906 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.158174 4.304131 2 0.269577 7.335559 3 0.400906 10.909195 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 -7.609003031529675 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.3041 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2913 % Double Excitation Contribution (+/-): 0.0000 % / 1.7087 % ||T1||/||T2|| : 7.5846 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 | | 0.856823 | | 2 1 | 2 1 | 2 | | -0.464228 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.049088 | | 2 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.070256 | | 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.053242 | | 2 1 1 1 | 4 2 1 1 | 4 2 | (-) 8 | 0.056422 | | 2 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | -0.030163 | | 2 1 1 1 | 1 4 1 1 | 1 4 | (-) 13 | 0.027651 | | 2 1 1 1 | 1 5 1 1 | 1 5 | (-) 17 | -0.026885 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9826 Printed all single excitations greater than 0.198284 Printed all double excitations greater than 0.026143 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.3356 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9830 % Double Excitation Contribution (+/-): 0.0000 % / 2.0170 % ||T1||/||T2|| : 6.9698 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 | | 0.482995 | | 2 1 | 2 1 | 2 | | 0.846146 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.031997 | | 2 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.047436 | | 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.034381 | | 2 1 1 1 | 4 2 1 1 | 4 2 | (-) 8 | 0.037245 | | 2 1 1 1 | 2 3 1 1 | 2 3 | (-) 10 | -0.050696 | | 2 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | 0.070030 | | 2 1 1 1 | 1 4 1 1 | 1 4 | (-) 13 | -0.053582 | | 2 1 1 1 | 1 5 1 1 | 1 5 | (-) 17 | 0.053821 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9840 Printed all single excitations greater than 0.197973 Printed all double excitations greater than 0.028405 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.9092 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.1669 % Double Excitation Contribution (+/-): 0.0000 % / 1.8331 % ||T1||/||T2|| : 7.3179 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 | | -0.221760 | | 2 1 | 3 1 | 3 | | -0.962366 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | -0.030660 | | 2 1 1 1 | 1 4 1 1 | 1 4 | (-) 13 | 0.029155 | | 2 1 1 1 | 1 5 1 1 | 1 5 | (-) 17 | -0.027901 | | 2 1 1 1 | 3 5 1 1 | 3 5 | (-) 19 | 0.060376 | | 2 1 1 1 | 4 5 1 1 | 4 5 | (-) 20 | -0.071023 | | 2 1 1 1 | 2 6 1 1 | 2 6 | (-) 22 | 0.054744 | | 2 1 1 1 | 2 7 1 1 | 2 7 | (-) 26 | -0.050276 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9960 Printed all single excitations greater than 0.198158 Printed all double excitations greater than 0.027079 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= 0.269577 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.158174 4.304131 2 0.269577 7.335559 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 -7.740331730800486 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.3041 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2913 % Double Excitation Contribution (+/-): 0.0000 % / 1.7087 % ||T1||/||T2|| : 7.5846 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 | | 0.856823 | | 2 1 | 2 1 | 2 | | -0.464228 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.049088 | | 2 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.070256 | | 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.053242 | | 2 1 1 1 | 4 2 1 1 | 4 2 | (-) 8 | 0.056422 | | 2 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | -0.030163 | | 2 1 1 1 | 1 4 1 1 | 1 4 | (-) 13 | 0.027651 | | 2 1 1 1 | 1 5 1 1 | 1 5 | (-) 17 | -0.026885 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9826 Printed all single excitations greater than 0.198284 Printed all double excitations greater than 0.026143 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.3356 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9830 % Double Excitation Contribution (+/-): 0.0000 % / 2.0170 % ||T1||/||T2|| : 6.9698 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 | | 0.482995 | | 2 1 | 2 1 | 2 | | 0.846146 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.031997 | | 2 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.047436 | | 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.034381 | | 2 1 1 1 | 4 2 1 1 | 4 2 | (-) 8 | 0.037245 | | 2 1 1 1 | 2 3 1 1 | 2 3 | (-) 10 | -0.050696 | | 2 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | 0.070030 | | 2 1 1 1 | 1 4 1 1 | 1 4 | (-) 13 | -0.053582 | | 2 1 1 1 | 1 5 1 1 | 1 5 | (-) 17 | 0.053821 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9840 Printed all single excitations greater than 0.197973 Printed all double excitations greater than 0.028405 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.158174 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.158174 4.304131 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 -7.851734690199463 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.3041 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2913 % Double Excitation Contribution (+/-): 0.0000 % / 1.7087 % ||T1||/||T2|| : 7.5846 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 | | 0.856823 | | 2 1 | 2 1 | 2 | | -0.464228 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.049088 | | 2 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.070256 | | 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.053242 | | 2 1 1 1 | 4 2 1 1 | 4 2 | (-) 8 | 0.056422 | | 2 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | -0.030163 | | 2 1 1 1 | 1 4 1 1 | 1 4 | (-) 13 | 0.027651 | | 2 1 1 1 | 1 5 1 1 | 1 5 | (-) 17 | -0.026885 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9826 Printed all single excitations greater than 0.198284 Printed all double excitations greater than 0.026143 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 44 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= 0.444090 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1735458350 4.7224223950 2 0.2794900645 7.6053115273 3 0.4440903160 12.0843122113 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -7.836362746526008 @@ 3 2 -7.730418517078958 @@ 3 3 -7.565818265602521 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.7224 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.5655 % Double Excitation Contribution : 9.4345 % ||T1||/||T2|| : 3.0983 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 | | 0.878892 | | 3 1 | 2 1 | 2 | | -0.360331 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | 0.119348 | | 3 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.163139 | | 3 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.128085 | | 3 1 1 1 | 4 2 1 1 | 4 2 | 8 | -0.126354 | | 3 1 1 1 | 3 3 1 1 | 3 3 | 11 | 0.065851 | | 3 1 1 1 | 1 4 1 1 | 1 4 | 13 | -0.070346 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9924 Printed all single excitations greater than 0.190332 Printed all double excitations greater than 0.061431 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.6053 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.2442 % Double Excitation Contribution : 8.7558 % ||T1||/||T2|| : 3.2282 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 | | 0.370253 | | 3 1 | 2 1 | 2 | | 0.879265 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.076283 | | 3 1 1 1 | 2 3 1 1 | 2 3 | 10 | 0.119826 | | 3 1 1 1 | 3 3 1 1 | 3 3 | 11 | -0.144344 | | 3 1 1 1 | 1 4 1 1 | 1 4 | 13 | 0.142983 | | 3 1 1 1 | 1 5 1 1 | 1 5 | 17 | -0.127501 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9939 Printed all single excitations greater than 0.191044 Printed all double excitations greater than 0.059181 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.0843 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.6423 % Double Excitation Contribution : 8.3577 % ||T1||/||T2|| : 3.3113 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 | | 0.954090 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 3 5 1 1 | 3 5 | 19 | 0.105551 | | 3 1 1 1 | 4 5 1 1 | 4 5 | 20 | -0.159910 | | 3 1 1 1 | 2 6 1 1 | 2 6 | 22 | 0.139896 | | 3 1 1 1 | 2 7 1 1 | 2 7 | 26 | -0.143448 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9936 Printed all single excitations greater than 0.191460 Printed all double excitations greater than 0.057819 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= 0.444090 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.173546 4.722422 2 0.279490 7.605312 3 0.444090 12.084312 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 -7.565818265602521 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.7224 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.5655 % Double Excitation Contribution : 9.4345 % ||T1||/||T2|| : 3.0983 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 | | 0.878892 | | 3 1 | 2 1 | 2 | | -0.360331 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | 0.119348 | | 3 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.163139 | | 3 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.128085 | | 3 1 1 1 | 4 2 1 1 | 4 2 | 8 | -0.126354 | | 3 1 1 1 | 3 3 1 1 | 3 3 | 11 | 0.065851 | | 3 1 1 1 | 1 4 1 1 | 1 4 | 13 | -0.070346 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9924 Printed all single excitations greater than 0.190332 Printed all double excitations greater than 0.061431 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.6053 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.2442 % Double Excitation Contribution : 8.7558 % ||T1||/||T2|| : 3.2282 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 | | 0.370253 | | 3 1 | 2 1 | 2 | | 0.879265 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.076283 | | 3 1 1 1 | 2 3 1 1 | 2 3 | 10 | 0.119826 | | 3 1 1 1 | 3 3 1 1 | 3 3 | 11 | -0.144344 | | 3 1 1 1 | 1 4 1 1 | 1 4 | 13 | 0.142983 | | 3 1 1 1 | 1 5 1 1 | 1 5 | 17 | -0.127501 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9939 Printed all single excitations greater than 0.191044 Printed all double excitations greater than 0.059181 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.0843 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.6423 % Double Excitation Contribution : 8.3577 % ||T1||/||T2|| : 3.3113 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 | | 0.954090 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 3 5 1 1 | 3 5 | 19 | 0.105551 | | 3 1 1 1 | 4 5 1 1 | 4 5 | 20 | -0.159910 | | 3 1 1 1 | 2 6 1 1 | 2 6 | 22 | 0.139896 | | 3 1 1 1 | 2 7 1 1 | 2 7 | 26 | -0.143448 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9936 Printed all single excitations greater than 0.191460 Printed all double excitations greater than 0.057819 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= 0.279490 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.173546 4.722422 2 0.279490 7.605312 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 -7.730418517078957 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.7224 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.5655 % Double Excitation Contribution : 9.4345 % ||T1||/||T2|| : 3.0983 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 | | 0.878892 | | 3 1 | 2 1 | 2 | | -0.360331 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | 0.119348 | | 3 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.163139 | | 3 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.128085 | | 3 1 1 1 | 4 2 1 1 | 4 2 | 8 | -0.126354 | | 3 1 1 1 | 3 3 1 1 | 3 3 | 11 | 0.065851 | | 3 1 1 1 | 1 4 1 1 | 1 4 | 13 | -0.070346 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9924 Printed all single excitations greater than 0.190332 Printed all double excitations greater than 0.061431 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.6053 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.2442 % Double Excitation Contribution : 8.7558 % ||T1||/||T2|| : 3.2282 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 | | 0.370253 | | 3 1 | 2 1 | 2 | | 0.879265 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.076283 | | 3 1 1 1 | 2 3 1 1 | 2 3 | 10 | 0.119826 | | 3 1 1 1 | 3 3 1 1 | 3 3 | 11 | -0.144344 | | 3 1 1 1 | 1 4 1 1 | 1 4 | 13 | 0.142983 | | 3 1 1 1 | 1 5 1 1 | 1 5 | 17 | -0.127501 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9939 Printed all single excitations greater than 0.191044 Printed all double excitations greater than 0.059181 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.173546 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.173546 4.722422 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 -7.836362746526008 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.7224 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.5655 % Double Excitation Contribution : 9.4345 % ||T1||/||T2|| : 3.0983 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 | | 0.878892 | | 3 1 | 2 1 | 2 | | -0.360331 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | 0.119348 | | 3 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.163139 | | 3 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.128085 | | 3 1 1 1 | 4 2 1 1 | 4 2 | 8 | -0.126354 | | 3 1 1 1 | 3 3 1 1 | 3 3 | 11 | 0.065851 | | 3 1 1 1 | 1 4 1 1 | 1 4 | 13 | -0.070346 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9924 Printed all single excitations greater than 0.190332 Printed all double excitations greater than 0.061431 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 84 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= 0.400906 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1581738914 4.3041305297 2 0.2695768508 7.3355592600 3 0.4009055500 10.9091949537 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -7.851734690199463 @@ 3 2 -7.740331730800486 @@ 3 3 -7.609003031529675 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.3041 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2913 % Double Excitation Contribution (+/-): 0.0000 % / 1.7087 % ||T1||/||T2|| : 7.5846 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 | | 0.856823 | | 3 1 | 2 1 | 2 | | -0.464228 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.049088 | | 3 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.070256 | | 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.053242 | | 3 1 1 1 | 4 2 1 1 | 4 2 | (-) 8 | 0.056422 | | 3 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | -0.030163 | | 3 1 1 1 | 1 4 1 1 | 1 4 | (-) 13 | 0.027651 | | 3 1 1 1 | 1 5 1 1 | 1 5 | (-) 17 | -0.026885 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9826 Printed all single excitations greater than 0.198284 Printed all double excitations greater than 0.026143 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.3356 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9830 % Double Excitation Contribution (+/-): 0.0000 % / 2.0170 % ||T1||/||T2|| : 6.9698 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 | | 0.482995 | | 3 1 | 2 1 | 2 | | 0.846146 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.031997 | | 3 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.047436 | | 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.034381 | | 3 1 1 1 | 4 2 1 1 | 4 2 | (-) 8 | 0.037245 | | 3 1 1 1 | 2 3 1 1 | 2 3 | (-) 10 | -0.050696 | | 3 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | 0.070030 | | 3 1 1 1 | 1 4 1 1 | 1 4 | (-) 13 | -0.053582 | | 3 1 1 1 | 1 5 1 1 | 1 5 | (-) 17 | 0.053821 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9840 Printed all single excitations greater than 0.197973 Printed all double excitations greater than 0.028405 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.9092 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.1669 % Double Excitation Contribution (+/-): 0.0000 % / 1.8331 % ||T1||/||T2|| : 7.3179 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 | | -0.221760 | | 3 1 | 3 1 | 3 | | -0.962366 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | -0.030660 | | 3 1 1 1 | 1 4 1 1 | 1 4 | (-) 13 | 0.029155 | | 3 1 1 1 | 1 5 1 1 | 1 5 | (-) 17 | -0.027901 | | 3 1 1 1 | 3 5 1 1 | 3 5 | (-) 19 | 0.060376 | | 3 1 1 1 | 4 5 1 1 | 4 5 | (-) 20 | -0.071023 | | 3 1 1 1 | 2 6 1 1 | 2 6 | (-) 22 | 0.054744 | | 3 1 1 1 | 2 7 1 1 | 2 7 | (-) 26 | -0.050276 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9960 Printed all single excitations greater than 0.198158 Printed all double excitations greater than 0.027079 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= 0.400906 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.158174 4.304131 2 0.269577 7.335559 3 0.400906 10.909195 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 -7.609003031529675 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.3041 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2913 % Double Excitation Contribution (+/-): 0.0000 % / 1.7087 % ||T1||/||T2|| : 7.5846 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 | | 0.856823 | | 3 1 | 2 1 | 2 | | -0.464228 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.049088 | | 3 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.070256 | | 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.053242 | | 3 1 1 1 | 4 2 1 1 | 4 2 | (-) 8 | 0.056422 | | 3 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | -0.030163 | | 3 1 1 1 | 1 4 1 1 | 1 4 | (-) 13 | 0.027651 | | 3 1 1 1 | 1 5 1 1 | 1 5 | (-) 17 | -0.026885 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9826 Printed all single excitations greater than 0.198284 Printed all double excitations greater than 0.026143 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.3356 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9830 % Double Excitation Contribution (+/-): 0.0000 % / 2.0170 % ||T1||/||T2|| : 6.9698 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 | | 0.482995 | | 3 1 | 2 1 | 2 | | 0.846146 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.031997 | | 3 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.047436 | | 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.034381 | | 3 1 1 1 | 4 2 1 1 | 4 2 | (-) 8 | 0.037245 | | 3 1 1 1 | 2 3 1 1 | 2 3 | (-) 10 | -0.050696 | | 3 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | 0.070030 | | 3 1 1 1 | 1 4 1 1 | 1 4 | (-) 13 | -0.053582 | | 3 1 1 1 | 1 5 1 1 | 1 5 | (-) 17 | 0.053821 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9840 Printed all single excitations greater than 0.197973 Printed all double excitations greater than 0.028405 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.9092 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.1669 % Double Excitation Contribution (+/-): 0.0000 % / 1.8331 % ||T1||/||T2|| : 7.3179 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 | | -0.221760 | | 3 1 | 3 1 | 3 | | -0.962366 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | -0.030660 | | 3 1 1 1 | 1 4 1 1 | 1 4 | (-) 13 | 0.029155 | | 3 1 1 1 | 1 5 1 1 | 1 5 | (-) 17 | -0.027901 | | 3 1 1 1 | 3 5 1 1 | 3 5 | (-) 19 | 0.060376 | | 3 1 1 1 | 4 5 1 1 | 4 5 | (-) 20 | -0.071023 | | 3 1 1 1 | 2 6 1 1 | 2 6 | (-) 22 | 0.054744 | | 3 1 1 1 | 2 7 1 1 | 2 7 | (-) 26 | -0.050276 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9960 Printed all single excitations greater than 0.198158 Printed all double excitations greater than 0.027079 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= 0.269577 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.158174 4.304131 2 0.269577 7.335559 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 -7.740331730800486 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.3041 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2913 % Double Excitation Contribution (+/-): 0.0000 % / 1.7087 % ||T1||/||T2|| : 7.5846 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 | | 0.856823 | | 3 1 | 2 1 | 2 | | -0.464228 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.049088 | | 3 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.070256 | | 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.053242 | | 3 1 1 1 | 4 2 1 1 | 4 2 | (-) 8 | 0.056422 | | 3 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | -0.030163 | | 3 1 1 1 | 1 4 1 1 | 1 4 | (-) 13 | 0.027651 | | 3 1 1 1 | 1 5 1 1 | 1 5 | (-) 17 | -0.026885 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9826 Printed all single excitations greater than 0.198284 Printed all double excitations greater than 0.026143 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.3356 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9830 % Double Excitation Contribution (+/-): 0.0000 % / 2.0170 % ||T1||/||T2|| : 6.9698 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 | | 0.482995 | | 3 1 | 2 1 | 2 | | 0.846146 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.031997 | | 3 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.047436 | | 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.034381 | | 3 1 1 1 | 4 2 1 1 | 4 2 | (-) 8 | 0.037245 | | 3 1 1 1 | 2 3 1 1 | 2 3 | (-) 10 | -0.050696 | | 3 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | 0.070030 | | 3 1 1 1 | 1 4 1 1 | 1 4 | (-) 13 | -0.053582 | | 3 1 1 1 | 1 5 1 1 | 1 5 | (-) 17 | 0.053821 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9840 Printed all single excitations greater than 0.197973 Printed all double excitations greater than 0.028405 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.158174 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.158174 4.304131 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 -7.851734690199463 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.3041 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2913 % Double Excitation Contribution (+/-): 0.0000 % / 1.7087 % ||T1||/||T2|| : 7.5846 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 | | 0.856823 | | 3 1 | 2 1 | 2 | | -0.464228 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.049088 | | 3 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.070256 | | 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.053242 | | 3 1 1 1 | 4 2 1 1 | 4 2 | (-) 8 | 0.056422 | | 3 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | -0.030163 | | 3 1 1 1 | 1 4 1 1 | 1 4 | (-) 13 | 0.027651 | | 3 1 1 1 | 1 5 1 1 | 1 5 | (-) 17 | -0.026885 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9826 Printed all single excitations greater than 0.198284 Printed all double excitations greater than 0.026143 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 26 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= 0.692325 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4286772021 11.6649000496 2 0.5959991896 16.2179629384 3 0.6923245106 18.8391082560 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -7.581231379412727 @@ 4 2 -7.413909391905861 @@ 4 3 -7.317584070952272 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.6649 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.3528 % Double Excitation Contribution : 10.6472 % ||T1||/||T2|| : 2.8969 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 | | 0.945266 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 2 1 1 | 2 2 | 6 | -0.070189 | | 4 1 1 1 | 1 1 1 1 | 1 1 | 17 | 0.116944 | | 4 1 1 1 | 1 2 1 1 | 1 2 | 18 | -0.157568 | | 4 1 1 1 | 1 4 1 1 | 1 4 | 20 | 0.134482 | | 4 1 1 1 | 1 8 1 1 | 1 8 | 24 | -0.129451 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9858 Printed all single excitations greater than 0.945266 Printed all double excitations greater than 0.065260 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.2180 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.9312 % Double Excitation Contribution : 99.0688 % ||T1||/||T2|| : 0.0969 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 | | -0.096498 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 1 1 | 1 1 | 1 | -0.565196 | | 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | 0.437860 | | 3 2 1 1 | 3 1 1 1 | 3 1 | 3 | -0.256007 | | 3 2 1 1 | 1 2 1 1 | 1 2 | 5 | 0.437860 | | 3 2 1 1 | 2 2 1 1 | 2 2 | 6 | -0.227603 | | 3 2 1 1 | 1 3 1 1 | 1 3 | 9 | -0.256007 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9461 Printed all single excitations greater than 0.096498 Printed all double excitations greater than 0.199067 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 18.8391 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0000 % Double Excitation Contribution : 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 | 2 1 1 1 | 2 1 | 2 | 0.630397 | | 3 2 1 1 | 3 1 1 1 | 3 1 | 3 | -0.305803 | | 3 2 1 1 | 1 2 1 1 | 1 2 | 5 | -0.630396 | | 3 2 1 1 | 1 3 1 1 | 1 3 | 9 | 0.305804 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9909 Printed all single excitations greater than 0.010000 Printed all double excitations greater than 0.200000 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= 0.692325 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.428677 11.664900 2 0.595999 16.217963 3 0.692325 18.839108 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 -7.317584070952272 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.6649 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.3528 % Double Excitation Contribution : 10.6472 % ||T1||/||T2|| : 2.8969 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 | | 0.945266 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 2 1 1 | 2 2 | 6 | -0.070189 | | 4 1 1 1 | 1 1 1 1 | 1 1 | 17 | 0.116944 | | 4 1 1 1 | 1 2 1 1 | 1 2 | 18 | -0.157568 | | 4 1 1 1 | 1 4 1 1 | 1 4 | 20 | 0.134482 | | 4 1 1 1 | 1 8 1 1 | 1 8 | 24 | -0.129451 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9858 Printed all single excitations greater than 0.945266 Printed all double excitations greater than 0.065260 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.2180 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.9312 % Double Excitation Contribution : 99.0688 % ||T1||/||T2|| : 0.0969 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 | | -0.096498 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 1 1 | 1 1 | 1 | -0.565196 | | 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | 0.437860 | | 3 2 1 1 | 3 1 1 1 | 3 1 | 3 | -0.256007 | | 3 2 1 1 | 1 2 1 1 | 1 2 | 5 | 0.437860 | | 3 2 1 1 | 2 2 1 1 | 2 2 | 6 | -0.227603 | | 3 2 1 1 | 1 3 1 1 | 1 3 | 9 | -0.256007 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9461 Printed all single excitations greater than 0.096498 Printed all double excitations greater than 0.199067 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 18.8391 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0000 % Double Excitation Contribution : 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 | 2 1 1 1 | 2 1 | 2 | 0.630397 | | 3 2 1 1 | 3 1 1 1 | 3 1 | 3 | -0.305803 | | 3 2 1 1 | 1 2 1 1 | 1 2 | 5 | -0.630396 | | 3 2 1 1 | 1 3 1 1 | 1 3 | 9 | 0.305804 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9909 Printed all single excitations greater than 0.010000 Printed all double excitations greater than 0.200000 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= 0.595999 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.428677 11.664900 2 0.595999 16.217963 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 -7.413909391905861 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.6649 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.3528 % Double Excitation Contribution : 10.6472 % ||T1||/||T2|| : 2.8969 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 | | 0.945266 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 2 1 1 | 2 2 | 6 | -0.070189 | | 4 1 1 1 | 1 1 1 1 | 1 1 | 17 | 0.116944 | | 4 1 1 1 | 1 2 1 1 | 1 2 | 18 | -0.157568 | | 4 1 1 1 | 1 4 1 1 | 1 4 | 20 | 0.134482 | | 4 1 1 1 | 1 8 1 1 | 1 8 | 24 | -0.129451 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9858 Printed all single excitations greater than 0.945266 Printed all double excitations greater than 0.065260 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.2180 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.9312 % Double Excitation Contribution : 99.0688 % ||T1||/||T2|| : 0.0969 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 | | -0.096498 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 1 1 | 1 1 | 1 | -0.565196 | | 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | 0.437860 | | 3 2 1 1 | 3 1 1 1 | 3 1 | 3 | -0.256007 | | 3 2 1 1 | 1 2 1 1 | 1 2 | 5 | 0.437860 | | 3 2 1 1 | 2 2 1 1 | 2 2 | 6 | -0.227603 | | 3 2 1 1 | 1 3 1 1 | 1 3 | 9 | -0.256007 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9461 Printed all single excitations greater than 0.096498 Printed all double excitations greater than 0.199067 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.428677 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.428677 11.664900 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 -7.581231379412727 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.6649 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.3528 % Double Excitation Contribution : 10.6472 % ||T1||/||T2|| : 2.8969 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 | | 0.945266 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 2 1 1 | 2 2 | 6 | -0.070189 | | 4 1 1 1 | 1 1 1 1 | 1 1 | 17 | 0.116944 | | 4 1 1 1 | 1 2 1 1 | 1 2 | 18 | -0.157568 | | 4 1 1 1 | 1 4 1 1 | 1 4 | 20 | 0.134482 | | 4 1 1 1 | 1 8 1 1 | 1 8 | 24 | -0.129451 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9858 Printed all single excitations greater than 0.945266 Printed all double excitations greater than 0.065260 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 51 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= 0.697280 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4294622585 11.6862625201 2 0.5798482172 15.7784726208 3 0.6972804549 18.9739663599 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -7.580446323042962 @@ 4 2 -7.430060364389857 @@ 4 3 -7.312628126674165 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.6863 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8913 % Double Excitation Contribution (+/-): 0.0000 % / 2.1087 % ||T1||/||T2|| : 6.8135 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 | | 0.989401 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 1 1 1 | 1 1 | (-) 17 | -0.062134 | | 4 1 1 1 | 1 2 1 1 | 1 2 | (-) 18 | 0.083050 | | 4 1 1 1 | 1 4 1 1 | 1 4 | (-) 20 | -0.069781 | | 4 1 1 1 | 1 8 1 1 | 1 8 | (-) 24 | 0.067911 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9996 Printed all single excitations greater than 0.989401 Printed all double excitations greater than 0.029042 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.7785 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 | -0.556337 | | 3 2 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.442676 | | 3 2 1 1 | 3 1 1 1 | 3 1 | (-) 3 | -0.272671 | | 3 2 1 1 | 1 2 1 1 | 1 2 | (-) 5 | 0.442683 | | 3 2 1 1 | 2 2 1 1 | 2 2 | (-) 6 | -0.266490 | | 3 2 1 1 | 1 3 1 1 | 1 3 | (-) 9 | -0.272660 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9598 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 : 18.9740 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.1830 % Double Excitation Contribution (+/-): 0.0000 % / 99.8170 % ||T1||/||T2|| : 0.0428 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 | | -0.042775 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.628733 | | 3 2 1 1 | 3 1 1 1 | 3 1 | (-) 3 | 0.302575 | | 3 2 1 1 | 1 2 1 1 | 1 2 | (-) 5 | 0.628752 | | 3 2 1 1 | 1 3 1 1 | 1 3 | (-) 9 | -0.302547 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9877 Printed all single excitations greater than 0.008555 Printed all double excitations greater than 0.199817 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= 0.697280 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.429462 11.686263 2 0.579848 15.778473 3 0.697280 18.973966 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 -7.312628126674165 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.6863 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8913 % Double Excitation Contribution (+/-): 0.0000 % / 2.1087 % ||T1||/||T2|| : 6.8135 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 | | 0.989401 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 1 1 1 | 1 1 | (-) 17 | -0.062134 | | 4 1 1 1 | 1 2 1 1 | 1 2 | (-) 18 | 0.083050 | | 4 1 1 1 | 1 4 1 1 | 1 4 | (-) 20 | -0.069781 | | 4 1 1 1 | 1 8 1 1 | 1 8 | (-) 24 | 0.067911 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9996 Printed all single excitations greater than 0.989401 Printed all double excitations greater than 0.029042 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.7785 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 | -0.556337 | | 3 2 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.442676 | | 3 2 1 1 | 3 1 1 1 | 3 1 | (-) 3 | -0.272671 | | 3 2 1 1 | 1 2 1 1 | 1 2 | (-) 5 | 0.442683 | | 3 2 1 1 | 2 2 1 1 | 2 2 | (-) 6 | -0.266490 | | 3 2 1 1 | 1 3 1 1 | 1 3 | (-) 9 | -0.272660 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9598 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 : 18.9740 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.1830 % Double Excitation Contribution (+/-): 0.0000 % / 99.8170 % ||T1||/||T2|| : 0.0428 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 | | -0.042775 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.628733 | | 3 2 1 1 | 3 1 1 1 | 3 1 | (-) 3 | 0.302575 | | 3 2 1 1 | 1 2 1 1 | 1 2 | (-) 5 | 0.628752 | | 3 2 1 1 | 1 3 1 1 | 1 3 | (-) 9 | -0.302547 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9877 Printed all single excitations greater than 0.042775 Printed all double excitations greater than 0.199817 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= 0.579848 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.429462 11.686263 2 0.579848 15.778473 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 -7.430060364389858 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.6863 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8913 % Double Excitation Contribution (+/-): 0.0000 % / 2.1087 % ||T1||/||T2|| : 6.8135 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 | | 0.989401 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 1 1 1 | 1 1 | (-) 17 | -0.062134 | | 4 1 1 1 | 1 2 1 1 | 1 2 | (-) 18 | 0.083050 | | 4 1 1 1 | 1 4 1 1 | 1 4 | (-) 20 | -0.069781 | | 4 1 1 1 | 1 8 1 1 | 1 8 | (-) 24 | 0.067911 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9996 Printed all single excitations greater than 0.989401 Printed all double excitations greater than 0.029042 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.7785 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 | -0.556337 | | 3 2 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.442676 | | 3 2 1 1 | 3 1 1 1 | 3 1 | (-) 3 | -0.272671 | | 3 2 1 1 | 1 2 1 1 | 1 2 | (-) 5 | 0.442683 | | 3 2 1 1 | 2 2 1 1 | 2 2 | (-) 6 | -0.266490 | | 3 2 1 1 | 1 3 1 1 | 1 3 | (-) 9 | -0.272660 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9598 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= 0.429462 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.429462 11.686263 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 -7.580446323042962 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.6863 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8913 % Double Excitation Contribution (+/-): 0.0000 % / 2.1087 % ||T1||/||T2|| : 6.8135 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 | | 0.989401 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 1 1 1 | 1 1 | (-) 17 | -0.062134 | | 4 1 1 1 | 1 2 1 1 | 1 2 | (-) 18 | 0.083050 | | 4 1 1 1 | 1 4 1 1 | 1 4 | (-) 20 | -0.069781 | | 4 1 1 1 | 1 8 1 1 | 1 8 | (-) 24 | 0.067911 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9996 Printed all single excitations greater than 0.989401 Printed all double excitations greater than 0.029042 ******************************************************************************* ******************************************************************************* * * * * * SUMMARY OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* Total SCF energy: -7.9783867459 Total MP2 energy: -8.0014516781 Total CC2 energy: -8.0015563880 +=============================================================================+ | sym. | Exci. | CC2 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.1454610 | 3.95820 | 31925.000 | 96.21 | | ^1A1 | 2 | 0.2526383 | 6.87464 | 55447.687 | 97.27 | | ^1A1 | 3 | 0.2872083 | 7.81534 | 63034.933 | 95.91 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.1258982 | 3.42586 | 27631.458 | 99.50 | | ^3A1 | 2 | 0.2203824 | 5.99691 | 48368.355 | 99.40 | | ^3A1 | 3 | 0.2875092 | 7.82352 | 63100.972 | 99.05 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.1827512 | 4.97291 | 40109.258 | 95.50 | | ^1B1 | 2 | 0.2880063 | 7.83705 | 63210.079 | 96.05 | | ^1B1 | 3 | 0.4538874 | 12.35090 | 99616.772 | 96.88 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.1636195 | 4.45231 | 35910.325 | 99.44 | | ^3B1 | 2 | 0.2760271 | 7.51108 | 60580.939 | 99.18 | | ^3B1 | 3 | 0.4072775 | 11.08258 | 89387.074 | 99.39 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.1827512 | 4.97291 | 40109.258 | 95.50 | | ^1B2 | 2 | 0.2880063 | 7.83705 | 63210.079 | 96.05 | | ^1B2 | 3 | 0.4538874 | 12.35090 | 99616.772 | 96.88 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.1636195 | 4.45231 | 35910.325 | 99.44 | | ^3B2 | 2 | 0.2760271 | 7.51108 | 60580.939 | 99.18 | | ^3B2 | 3 | 0.4072775 | 11.08258 | 89387.074 | 99.39 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.4407791 | 11.99421 | 96739.819 | 95.33 | | ^1A2 | 2 | 0.7075205 | 19.25261 | 155282.804 | 0.23 | | ^1A2 | 3 | 0.8445995 | 22.98272 | 185368.171 | 0.00 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.4392628 | 11.95295 | 96407.051 | 99.38 | | ^3A2 | 2 | 0.7068404 | 19.23410 | 155133.525 | 0.00 | | ^3A2 | 3 | 0.8445996 | 22.98272 | 185368.179 | 0.00 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -7.8560953858 2 ^1A1 -7.7489181331 3 ^1A1 -7.7143480987 1 ^3A1 -7.8756581984 2 ^3A1 -7.7811739468 3 ^3A1 -7.7140472012 1 ^1B1 -7.8188051589 2 ^1B1 -7.7135500752 3 ^1B1 -7.5476689719 1 ^3B1 -7.8379369051 2 ^3B1 -7.7255293157 3 ^3B1 -7.5942789070 1 ^1B2 -7.8188051589 2 ^1B2 -7.7135500752 3 ^1B2 -7.5476689719 1 ^3B2 -7.8379369051 2 ^3B2 -7.7255293157 3 ^3B2 -7.5942789070 1 ^1A2 -7.5607773368 2 ^1A2 -7.2940358690 3 ^1A2 -7.1569568496 1 ^3A2 -7.5622935384 2 ^3A2 -7.2947160333 3 ^3A2 -7.1569568122 Total SCF energy: -7.9783867459 Total RSTAR energy: -8.0015563880 Total CCSD energy: -8.0099085771 +=============================================================================+ | sym. | Exci. | CCSD Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.1362226 | 3.70681 | 29897.414 | 91.09 | | ^1A1 | 2 | 0.2433663 | 6.62233 | 53412.729 | 92.95 | | ^1A1 | 3 | 0.2803915 | 7.62984 | 61538.829 | 91.71 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.1229438 | 3.34547 | 26983.048 | 98.76 | | ^3A1 | 2 | 0.2172470 | 5.91159 | 47680.199 | 98.56 | | ^3A1 | 3 | 0.2800221 | 7.61979 | 61457.742 | 97.79 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.1735458 | 4.72242 | 38088.907 | 90.57 | | ^1B1 | 2 | 0.2794901 | 7.60531 | 61340.977 | 91.24 | | ^1B1 | 3 | 0.4440903 | 12.08431 | 97466.557 | 91.64 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.1581739 | 4.30413 | 34715.155 | 98.29 | | ^3B1 | 2 | 0.2695768 | 7.33556 | 59165.278 | 97.98 | | ^3B1 | 3 | 0.4009055 | 10.90919 | 87988.596 | 98.17 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.1735458 | 4.72242 | 38088.907 | 90.57 | | ^1B2 | 2 | 0.2794901 | 7.60531 | 61340.977 | 91.24 | | ^1B2 | 3 | 0.4440903 | 12.08431 | 97466.557 | 91.64 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.1581739 | 4.30413 | 34715.155 | 98.29 | | ^3B2 | 2 | 0.2695768 | 7.33556 | 59165.278 | 97.98 | | ^3B2 | 3 | 0.4009055 | 10.90919 | 87988.596 | 98.17 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.4286772 | 11.66490 | 94083.769 | 89.35 | | ^1A2 | 2 | 0.5959992 | 16.21796 | 130806.700 | 0.93 | | ^1A2 | 3 | 0.6923245 | 18.83911 | 151947.664 | 0.00 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.4294623 | 11.68626 | 94256.069 | 97.89 | | ^3A2 | 2 | 0.5798482 | 15.77847 | 127261.972 | 0.00 | | ^3A2 | 3 | 0.6972805 | 18.97397 | 153035.368 | 0.18 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -7.8736859323 2 ^1A1 -7.7665422755 3 ^1A1 -7.7295170378 1 ^3A1 -7.8869647644 2 ^3A1 -7.7926616041 3 ^3A1 -7.7298864981 1 ^1B1 -7.8363627463 2 ^1B1 -7.7304185170 3 ^1B1 -7.5658182652 1 ^3B1 -7.8517346911 2 ^3B1 -7.7403317319 3 ^3B1 -7.6090030334 1 ^1B2 -7.8363627463 2 ^1B2 -7.7304185170 3 ^1B2 -7.5658182652 1 ^3B2 -7.8517346911 2 ^3B2 -7.7403317319 3 ^3B2 -7.6090030334 1 ^1A2 -7.5812313792 2 ^1A2 -7.4139093920 3 ^1A2 -7.3175840710 1 ^3A2 -7.5804463244 2 ^3A2 -7.4300603644 3 ^3A2 -7.3126281267 Total SCF energy: -7.9783867459 Total RSTAR energy: -8.0099085771 Total CC3 energy: -8.0099085816 +=============================================================================+ | sym. | Exci. | CC3 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.1362227 | 3.70681 | 29897.417 | 91.09 | | ^1A1 | 2 | 0.2433663 | 6.62233 | 53412.729 | 92.95 | | ^1A1 | 3 | 0.2803915 | 7.62984 | 61538.830 | 91.71 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.1229438 | 3.34547 | 26983.048 | 98.76 | | ^3A1 | 2 | 0.2172470 | 5.91159 | 47680.201 | 98.56 | | ^3A1 | 3 | 0.2800221 | 7.61979 | 61457.743 | 97.79 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.1735458 | 4.72242 | 38088.908 | 90.57 | | ^1B1 | 2 | 0.2794901 | 7.60531 | 61340.978 | 91.24 | | ^1B1 | 3 | 0.4440903 | 12.08431 | 97466.557 | 91.64 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.1581739 | 4.30413 | 34715.156 | 98.29 | | ^3B1 | 2 | 0.2695769 | 7.33556 | 59165.279 | 97.98 | | ^3B1 | 3 | 0.4009056 | 10.90919 | 87988.597 | 98.17 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.1735458 | 4.72242 | 38088.908 | 90.57 | | ^1B2 | 2 | 0.2794901 | 7.60531 | 61340.978 | 91.24 | | ^1B2 | 3 | 0.4440903 | 12.08431 | 97466.557 | 91.64 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.1581739 | 4.30413 | 34715.156 | 98.29 | | ^3B2 | 2 | 0.2695769 | 7.33556 | 59165.279 | 97.98 | | ^3B2 | 3 | 0.4009056 | 10.90919 | 87988.597 | 98.17 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.4286772 | 11.66490 | 94083.770 | 89.35 | | ^1A2 | 2 | 0.5959992 | 16.21796 | 130806.701 | 0.93 | | ^1A2 | 3 | 0.6923245 | 18.83911 | 151947.665 | 0.00 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.4294623 | 11.68626 | 94256.070 | 97.89 | | ^3A2 | 2 | 0.5798482 | 15.77847 | 127261.973 | 0.00 | | ^3A2 | 3 | 0.6972805 | 18.97397 | 153035.369 | 0.18 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -7.8736859267 2 ^1A1 -7.7665422777 3 ^1A1 -7.7295170377 1 ^3A1 -7.8869647683 2 ^3A1 -7.7926616001 3 ^3A1 -7.7298864967 1 ^1B1 -7.8363627465 2 ^1B1 -7.7304185171 3 ^1B1 -7.5658182656 1 ^3B1 -7.8517346902 2 ^3B1 -7.7403317308 3 ^3B1 -7.6090030315 1 ^1B2 -7.8363627465 2 ^1B2 -7.7304185171 3 ^1B2 -7.5658182656 1 ^3B2 -7.8517346902 2 ^3B2 -7.7403317308 3 ^3B2 -7.6090030315 1 ^1A2 -7.5812313794 2 ^1A2 -7.4139093919 3 ^1A2 -7.3175840710 1 ^3A2 -7.5804463230 2 ^3A2 -7.4300603644 3 ^3A2 -7.3126281267 1 a.u. = 27.21138 eV. 1 a.u. = 219474.62934 cm-1. ******************************************************************************* ******************************************************************************* * * * * * END OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* CPU and wall time for CC : 117.864 16.492 Date and time (Linux) : Wed Oct 9 17:21:57 2019 Host name : nazare070.cluster .-------------------------------------. | End of Coupled Cluster Section (CC) | `-------------------------------------' Total CPU time used in DALTON: 1 minute 58 seconds Total wall time used in DALTON: 16.53 seconds Date and time (Linux) : Wed Oct 9 17:21:57 2019 Host name : nazare070.cluster