************************************************************************ *************** 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 17:24:39 2019 Host name : nazare062.cluster * Work memory size : 6400000000 = 47.684 gigabytes. * Directories for basis set searches: 1) /home/CEISAM/jacquemin-d/TITOU/LIH/TZ 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 *CCEXCI .NCCEXCI 3 3 3 3 3 3 3 3 **END OF DALTON INPUT Content of the .mol file ---------------------------- BASIS cc-pVTZ CO/Scan Dalton Run w/o symmetry AtomTypes=2 Charge=0 Cartesian Charge=3.0 Atoms=1 Li 0.0000000 0.0000000000 0.000 Charge=1.0 Atoms=1 H 0.00000000 0.0000000000 3.500 ******************************************************************* *********** Output from DALTON general input processing *********** ******************************************************************* -------------------------------------------------------------------------------- Overall default print level: 0 Print level for DALTON.STAT: 1 HERMIT 1- and 2-electron integral sections will be executed "Old" integral transformation used (limited to max 255 basis functions) Wave function sections will be executed (SIRIUS module) -------------------------------------------------------------------------------- **************************************************************************** *************** Output of molecule and basis set information *************** **************************************************************************** The two title cards from your ".mol" input: ------------------------------------------------------------------------ 1: CO/Scan 2: Dalton Run w/o symmetry ------------------------------------------------------------------------ Atomic type no. 1 -------------------- Nuclear charge: 3.00000 Number of symmetry independent centers: 1 Number of basis sets to read; 2 Basis set file used for this atomic type with Z = 3 : "/home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis/cc-pVTZ" Atomic type no. 2 -------------------- Nuclear charge: 1.00000 Number of symmetry independent centers: 1 Number of basis sets to read; 2 Basis set file used for this atomic type with Z = 1 : "/home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis/cc-pVTZ" SYMADD: Requested addition of symmetry -------------------------------------- Symmetry test threshold: 5.00E-06 @ The molecule is centered at center of mass and rotated @ so principal axes of inertia are along coordinate axes. Symmetry class found: C(oo,v) Symmetry Independent Centres ---------------------------- 3 : 0.00000000 0.00000000 -0.43961394 Isotope 1 1 : 0.00000000 0.00000000 3.06038606 Isotope 1 The following elements were found: X Y SYMGRP: Point group information ------------------------------- @ Full point group is: C(oo,v) @ Represented as: C2v @ * The irrep name for each symmetry: 1: A1 2: B1 3: B2 4: A2 * The point group was generated by: Reflection in the yz-plane Reflection in the xz-plane * Group multiplication table | E C2z Oxz Oyz -----+-------------------- E | E C2z Oxz Oyz C2z | C2z E Oyz Oxz Oxz | Oxz Oyz E C2z Oyz | Oyz Oxz C2z E * Character table | E C2z Oxz Oyz -----+-------------------- A1 | 1 1 1 1 B1 | 1 -1 1 -1 B2 | 1 -1 -1 1 A2 | 1 1 -1 -1 * Direct product table | A1 B1 B2 A2 -----+-------------------- A1 | A1 B1 B2 A2 B1 | B1 A1 A2 B2 B2 | B2 A2 A1 B1 A2 | A2 B2 B1 A1 Isotopic Masses --------------- Li 7.016005 H 1.007825 Total mass: 8.023830 amu Natural abundance: 92.486 % Center-of-mass coordinates (a.u.): 0.000000 0.000000 0.000000 Atoms and basis sets -------------------- Number of atom types : 2 Total number of atoms: 2 Basis set used is "cc-pVTZ" from the basis set library. label atoms charge prim cont basis ---------------------------------------------------------------------- Li 1 3.0000 48 35 [11s5p2d1f|4s3p2d1f] H 1 1.0000 17 15 [5s2p1d|3s2p1d] ---------------------------------------------------------------------- total: 2 4.0000 65 50 ---------------------------------------------------------------------- Cartesian basis used. (Note that d, f, ... atomic GTOs are not all normalized.) Threshold for neglecting AO integrals: 1.00D-12 Cartesian Coordinates (a.u.) ---------------------------- Total number of coordinates: 6 Li : 1 x 0.0000000000 2 y 0.0000000000 3 z -0.4396139375 H : 4 x 0.0000000000 5 y 0.0000000000 6 z 3.0603860625 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 : 1.852120 0.000000 Max interatomic separation is 1.8521 Angstrom ( 3.5000 Bohr) between atoms 2 and 1, "H " and "Li ". Min HX interatomic separation is 1.8521 Angstrom ( 3.5000 Bohr) Bond distances (Angstrom): -------------------------- atom 1 atom 2 distance ------ ------ -------- bond distance: H Li 1.852120 Principal moments of inertia (u*A**2) and principal axes -------------------------------------------------------- IA 0.000000 0.000000 0.000000 1.000000 IB 3.022955 0.000000 1.000000 0.000000 IC 3.022955 1.000000 0.000000 0.000000 Rotational constants -------------------- @ The molecule is linear. B = 167180.47 MHz ( 5.576540 cm-1) @ Nuclear repulsion energy : 0.857142857143 Hartree Symmetry Orbitals ----------------- Number of orbitals in each symmetry: 24 11 11 4 Symmetry A1 ( 1) 1 Li s 1 2 Li s 2 3 Li s 3 4 Li s 4 5 Li pz 7 6 Li pz 10 7 Li pz 13 8 Li dxx 14 9 Li dyy 17 10 Li dzz 19 11 Li dxx 20 12 Li dyy 23 13 Li dzz 25 14 Li fxxz 28 15 Li fyyz 33 16 Li fzzz 35 17 H s 36 18 H s 37 19 H s 38 20 H pz 41 21 H pz 44 22 H dxx 45 23 H dyy 48 24 H dzz 50 Symmetry B1 ( 2) 25 Li px 5 26 Li px 8 27 Li px 11 28 Li dxz 16 29 Li dxz 22 30 Li fxxx 26 31 Li fxyy 29 32 Li fxzz 31 33 H px 39 34 H px 42 35 H dxz 47 Symmetry B2 ( 3) 36 Li py 6 37 Li py 9 38 Li py 12 39 Li dyz 18 40 Li dyz 24 41 Li fxxy 27 42 Li fyyy 32 43 Li fyzz 34 44 H py 40 45 H py 43 46 H dyz 49 Symmetry A2 ( 4) 47 Li dxy 15 48 Li dxy 21 49 Li fxyz 30 50 H dxy 46 Symmetries of electric field: B1 (2) B2 (3) A1 (1) Symmetries of magnetic field: B2 (3) B1 (2) A2 (4) .---------------------------------------. | Starting in Integral Section (HERMIT) | `---------------------------------------' *************************************************************************************** ****************** Output from **INTEGRALS input processing (HERMIT) ****************** *************************************************************************************** ************************************************************************* ****************** Output from HERMIT input processing ****************** ************************************************************************* Default print level: 1 * Nuclear model: Point charge Calculation of one- and two-electron Hamiltonian integrals. The following one-electron property integrals are calculated as requested: - overlap integrals - dipole length integrals - Geometrical derivatives of overlap integrals - Geometrical derivatives of one-electron Hamiltonian integrals Center of mass (bohr): 0.000000000000 0.000000000000 0.000000000000 Operator center (bohr): 0.000000000000 0.000000000000 0.000000000000 Gauge origin (bohr): 0.000000000000 0.000000000000 0.000000000000 Dipole origin (bohr): 0.000000000000 0.000000000000 0.000000000000 ************************************************************************ ************************** Output from HERINT ************************** ************************************************************************ Nuclear contribution to dipole moments -------------------------------------- au Debye C m (/(10**-30) z 1.74154425 4.42656367 14.76542705 Threshold for neglecting two-electron integrals: 1.00D-12 HERMIT - Number of two-electron integrals written: 190386 ( 23.4% ) HERMIT - Megabytes written: 2.185 Time used in TWOINT is 0.26 seconds Total CPU time used in HERMIT: 0.27 seconds Total wall time used in HERMIT: 0.07 seconds .----------------------------------. | End of Integral Section (HERMIT) | `----------------------------------' .--------------------------------------------. | Starting in Wave Function Section (SIRIUS) | `--------------------------------------------' NCCEXCI for singlet: 3 3 3 3 NCCEXCI for triplet: 3 3 3 3 *** Output from Huckel module : Using EWMO model: T Using EHT model: F Number of Huckel orbitals each symmetry: 4 1 1 0 EWMO - Energy Weighted Maximum Overlap - is a Huckel type method, which normally is better than Extended Huckel Theory. Reference: Linderberg and Ohrn, Propagators in Quantum Chemistry (Wiley, 1973) Huckel EWMO eigenvalues for symmetry : 1 -2.480036 -0.574155 -0.173084 -0.076724 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 17:24:39 2019 Host name : nazare062.cluster Title lines from ".mol" input file: CO/Scan Dalton Run w/o symmetry Print level on unit LUPRI = 2 is 0 Print level on unit LUW4 = 2 is 5 @ (Integral direct) CC calculation. @ This is a combination run starting with @ a restricted, closed shell Hartree-Fock calculation Initial molecular orbitals are obtained according to ".MOSTART EWMO " input option Wave function specification ============================ For the specification of the Coupled Cluster: see later. @ Wave function type --- CC --- @ Number of closed shell electrons 4 @ Number of electrons in active shells 0 @ Total charge of the molecule 0 @ Spin multiplicity and 2 M_S 1 0 @ Total number of symmetries 4 (point group: C2v) @ Reference state symmetry 1 (irrep name : A1 ) Orbital specifications ====================== @ Abelian symmetry species All | 1 2 3 4 @ | A1 B1 B2 A2 --- | --- --- --- --- @ Total number of orbitals 50 | 24 11 11 4 @ Number of basis functions 50 | 24 11 11 4 ** Automatic occupation of RHF orbitals ** -- Initial occupation of symmetries is determined from extended Huckel guess. -- Initial occupation of symmetries is : @ Occupied SCF orbitals 2 | 2 0 0 0 Maximum number of Fock iterations 0 Maximum number of DIIS iterations 60 Maximum number of QC-SCF iterations 60 Threshold for SCF convergence 1.00D-06 Changes of defaults for CC: --------------------------- -Iterative triple excitations included -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 -7.92026809816 7.62D-01 -7.92D+00 2 0 0 0 Virial theorem: -V/T = 1.965397 @ MULPOP Li 0.67; H -0.67; 1 Level shift: doubly occupied orbital energies shifted by -2.00D-01 ----------------------------------------------------------------------------- @ 2 -7.97644624894 1.65D-01 -5.62D-02 2 0 0 0 Virial theorem: -V/T = 2.001971 @ MULPOP Li 0.48; H -0.48; 2 Level shift: doubly occupied orbital energies shifted by -5.00D-02 ----------------------------------------------------------------------------- @ 3 -7.98097049082 2.58D-02 -4.52D-03 2 0 0 0 Virial theorem: -V/T = 2.009063 @ MULPOP Li 0.38; H -0.38; 3 Level shift: doubly occupied orbital energies shifted by -1.25D-02 ----------------------------------------------------------------------------- @ 4 -7.98115518473 4.79D-03 -1.85D-04 2 0 0 0 Virial theorem: -V/T = 2.009686 @ MULPOP Li 0.34; H -0.34; ----------------------------------------------------------------------------- @ 5 -7.98116765242 1.25D-03 -1.25D-05 2 0 0 0 Virial theorem: -V/T = 2.009602 @ MULPOP Li 0.34; H -0.34; ----------------------------------------------------------------------------- @ 6 -7.98116876599 2.72D-04 -1.11D-06 2 0 0 0 Virial theorem: -V/T = 2.009580 @ MULPOP Li 0.33; H -0.33; ----------------------------------------------------------------------------- @ 7 -7.98116880932 3.00D-05 -4.33D-08 2 0 0 0 Virial theorem: -V/T = 2.009574 @ MULPOP Li 0.33; H -0.33; ----------------------------------------------------------------------------- @ 8 -7.98116880972 2.01D-06 -3.99D-10 2 0 0 0 Virial theorem: -V/T = 2.009574 @ MULPOP Li 0.33; H -0.33; ----------------------------------------------------------------------------- @ 9 -7.98116880972 2.75D-07 -1.26D-12 2 0 0 0 @ *** DIIS converged in 9 iterations ! @ Converged SCF energy, gradient: -7.981168809724 2.75D-07 - total time used in SIRFCK : 0.00 seconds *** SCF orbital energy analysis *** Only the 20 lowest virtual orbital energies printed in each symmetry. Number of electrons : 4 Orbital occupations : 2 0 0 0 Sym Hartree-Fock orbital energies 1 A1 -2.46903067 -0.28714635 -0.00610566 0.07364480 0.10096665 0.17755236 0.22413633 0.31439110 0.36672354 0.40925836 0.54289514 0.71238746 0.76990515 0.79757427 0.90921557 1.01661800 1.37197730 1.54605305 2.37228703 3.65583227 3.74965035 4.58968253 2 B1 0.03227080 0.11724353 0.22992945 0.36249282 0.71452038 0.74513634 0.74844500 0.93060728 1.24243532 3.74593242 4.28072789 3 B2 0.03227080 0.11724353 0.22992945 0.36249282 0.71452038 0.74513634 0.74844500 0.93060728 1.24243532 3.74593242 4.28072789 4 A2 0.22413633 0.71238746 0.76990515 3.65583227 E(LUMO) : -0.00610566 au (symmetry 1) - E(HOMO) : -0.28714635 au (symmetry 1) ------------------------------------------ gap : 0.28104069 au --- Writing SIRIFC interface file CPU and wall time for SCF : 0.163 0.020 .-----------------------------------. | --- Final results from SIRIUS --- | `-----------------------------------' @ Spin multiplicity: 1 @ Spatial symmetry: 1 ( irrep A1 in C2v ) @ Total charge of molecule: 0 @ Final HF energy: -7.981168809724 @ Nuclear repulsion: 0.857142857143 @ Electronic energy: -8.838311666867 @ Final gradient norm: 0.000000274724 Date and time (Linux) : Wed Oct 9 17:24:39 2019 Host name : nazare062.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 0.9991 -0.0058 0.0230 0.0045 -0.0768 -0.0371 0.0000 2 Li :s -0.0026 0.5576 -0.2928 0.3069 -1.0276 -0.6191 0.0000 3 Li :s -0.0011 -0.0614 0.3715 0.0762 -1.2588 -0.5862 -0.0000 4 Li :s 0.0030 -0.1602 -0.9089 -0.0095 3.1486 0.9045 -0.0000 5 Li :pz -0.0653 0.5008 0.3723 -0.1215 0.3204 0.1380 -0.0000 6 Li :pz 0.0305 -0.1733 -0.0452 -1.0199 0.2999 -1.3809 0.0000 7 Li :pz 0.0259 -0.1663 0.3216 1.4630 -0.1347 0.4915 -0.0000 8 Li :dxx 0.0008 -0.0081 -0.0196 -0.0170 0.0767 0.0619 0.1158 9 Li :dyy 0.0008 -0.0081 -0.0196 -0.0170 0.0767 0.0619 -0.1158 10 Li :dzz -0.0022 0.0110 -0.0152 0.0211 0.0898 -0.0238 -0.0000 11 Li :dxx -0.0006 -0.0117 0.0598 0.0618 -0.2522 -0.3059 -0.5784 12 Li :dyy -0.0006 -0.0117 0.0598 0.0618 -0.2522 -0.3059 0.5784 13 Li :dzz -0.0006 0.0014 0.0208 -0.0236 -0.3388 0.2827 0.0000 14 Li :fxxz 0.0023 -0.0036 0.0023 0.0358 0.0004 0.0512 0.0240 15 Li :fyyz 0.0023 -0.0036 0.0023 0.0358 0.0004 0.0512 -0.0240 16 Li :fzzz 0.0011 0.0014 0.0018 0.0390 0.0013 0.0473 -0.0000 17 H :s -0.0021 0.6842 0.1222 -0.2375 -0.1447 0.3436 -0.0000 18 H :s 0.0086 -0.0614 -0.0052 0.0960 0.1592 -0.3043 0.0000 19 H :s 0.0032 0.0768 0.0309 -0.1321 -0.2494 0.4946 -0.0000 21 H :pz -0.0043 -0.0092 0.0003 0.0307 0.0285 0.0006 -0.0000 22 H :dxx -0.0006 -0.0002 -0.0003 -0.0047 -0.0066 0.0104 0.0000 23 H :dyy -0.0006 -0.0002 -0.0003 -0.0047 -0.0066 0.0104 -0.0000 24 H :dzz -0.0000 0.0008 0.0001 -0.0056 -0.0090 0.0146 -0.0000 Orbital 8 9 10 11 12 1 Li :s -0.0223 0.0954 -0.1556 0.0199 0.0000 2 Li :s 0.3120 0.1362 0.3535 -0.3663 0.0000 3 Li :s 1.0648 1.3290 -0.2239 0.7330 0.0000 4 Li :s 0.4760 -0.7704 1.7857 0.2789 -0.0000 5 Li :pz -1.6808 2.9879 1.3094 -0.8287 0.0000 6 Li :pz 4.5510 -0.9858 -1.3521 1.6522 0.0000 7 Li :pz -0.0807 -0.8167 -0.1469 0.2969 -0.0000 8 Li :dxx 0.1003 -0.0656 0.2350 -0.2416 0.6297 9 Li :dyy 0.1003 -0.0656 0.2350 -0.2416 -0.6297 10 Li :dzz -0.0753 -0.2418 0.2882 0.3601 -0.0000 11 Li :dxx -0.4572 0.0565 -0.6654 0.2022 -0.4078 12 Li :dyy -0.4572 0.0565 -0.6654 0.2022 0.4078 13 Li :dzz 1.0744 1.2743 -0.6107 0.1558 0.0000 14 Li :fxxz -0.1169 0.1260 0.0729 -0.0433 -0.2551 15 Li :fyyz -0.1169 0.1260 0.0729 -0.0433 0.2551 16 Li :fzzz -0.1047 0.1457 0.0985 0.0102 -0.0000 17 H :s -0.3338 -0.3170 -0.0949 -0.0727 -0.0000 18 H :s 0.4141 0.4645 0.3859 1.6289 0.0000 19 H :s -3.3442 -3.1377 -0.7102 -2.7962 -0.0000 20 H :pz -0.0061 -0.0156 -0.0181 -0.0252 -0.0000 21 H :pz 0.0122 0.0463 0.0847 0.1884 0.0000 22 H :dxx -0.0141 -0.0233 -0.0187 -0.0646 0.0012 23 H :dyy -0.0141 -0.0233 -0.0187 -0.0646 -0.0012 24 H :dzz -0.0127 -0.0159 -0.0224 -0.0754 -0.0000 Molecular orbitals for symmetry species 2 (B1 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 Li :px 0.3797 0.3844 0.3557 -3.6902 -0.2905 -0.0000 0.1688 2 Li :px -0.4091 1.5317 -0.0026 4.1203 0.2857 -0.0000 -0.1883 3 Li :px 0.9381 -1.3250 -0.2067 0.6389 0.0738 0.0000 -0.0379 4 Li :dxz 0.0186 0.0044 -0.2238 0.1200 -1.1313 -0.0000 0.8324 5 Li :dxz -0.1057 -0.1801 1.1356 -0.0220 0.7644 -0.0000 -0.5606 6 Li :fxxx 0.0143 -0.0535 0.0047 -0.1926 -0.1133 -0.2041 -0.1046 7 Li :fxyy 0.0143 -0.0535 0.0047 -0.1926 -0.1133 0.6124 -0.1046 8 Li :fxzz 0.0145 -0.0509 -0.0255 -0.1991 0.3971 0.0000 0.4354 9 H :px -0.0002 0.0010 0.0106 0.0009 0.0074 -0.0000 -0.0107 10 H :px 0.0095 0.0108 -0.0157 -0.0051 -0.0584 0.0000 0.2098 11 H :dxz 0.0004 -0.0013 -0.0038 -0.0016 0.0126 -0.0000 0.0225 Orbital 8 9 10 1 Li :px -5.8599 0.2193 0.1885 2 Li :px 1.5727 -0.0846 -0.2099 3 Li :px 2.6757 -0.0921 -0.0406 4 Li :dxz -0.0182 -0.4941 0.2446 5 Li :dxz 0.0098 -0.1422 -0.1207 6 Li :fxxx 0.4361 0.0506 -0.0068 7 Li :fxyy 0.4361 0.0506 -0.0068 8 Li :fxzz 0.4176 -0.5418 0.1192 9 H :px -0.0015 -0.1182 -0.3191 10 H :px 0.0344 1.4040 0.0239 11 H :dxz 0.0069 0.0030 0.9888 Molecular orbitals for symmetry species 3 (B2 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 Li :py 0.3797 0.3844 0.3557 -3.6902 -0.2905 -0.0000 0.1688 2 Li :py -0.4091 1.5317 -0.0026 4.1203 0.2857 -0.0000 -0.1883 3 Li :py 0.9381 -1.3250 -0.2067 0.6389 0.0738 0.0000 -0.0379 4 Li :dyz 0.0186 0.0044 -0.2238 0.1200 -1.1313 -0.0000 0.8324 5 Li :dyz -0.1057 -0.1801 1.1356 -0.0220 0.7644 -0.0000 -0.5606 6 Li :fxxy 0.0143 -0.0535 0.0047 -0.1926 -0.1133 0.6124 -0.1046 7 Li :fyyy 0.0143 -0.0535 0.0047 -0.1926 -0.1133 -0.2041 -0.1046 8 Li :fyzz 0.0145 -0.0509 -0.0255 -0.1991 0.3971 0.0000 0.4354 9 H :py -0.0002 0.0010 0.0106 0.0009 0.0074 -0.0000 -0.0107 10 H :py 0.0095 0.0108 -0.0157 -0.0051 -0.0584 0.0000 0.2098 11 H :dyz 0.0004 -0.0013 -0.0038 -0.0016 0.0126 0.0000 0.0225 Orbital 8 9 10 1 Li :py -5.8599 0.2193 0.1885 2 Li :py 1.5727 -0.0846 -0.2099 3 Li :py 2.6757 -0.0921 -0.0406 4 Li :dyz -0.0182 -0.4941 0.2446 5 Li :dyz 0.0098 -0.1422 -0.1207 6 Li :fxxy 0.4361 0.0506 -0.0068 7 Li :fyyy 0.4361 0.0506 -0.0068 8 Li :fyzz 0.4176 -0.5418 0.1192 9 H :py -0.0015 -0.1182 -0.3191 10 H :py 0.0344 1.4040 0.0239 11 H :dyz 0.0069 0.0030 0.9888 Molecular orbitals for symmetry species 4 (A2 ) ------------------------------------------------ Orbital 1 2 3 4 1 Li :dxy -0.2316 -1.2593 0.7347 -0.0383 2 Li :dxy 1.1568 0.8157 -0.4196 -0.0110 3 Li :fxyz -0.0480 0.5102 0.8588 -0.1141 4 H :dxy -0.0000 -0.0024 0.0011 1.0075 Total CPU time used in SIRIUS : 0.22 seconds Total wall time used in SIRIUS : 0.03 seconds Date and time (Linux) : Wed Oct 9 17:24:39 2019 Host name : nazare062.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 * * * * * ******************************************************************************* ******************************************************************************* CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 44 Number of t2 amplitudes : 1532 Total number of amplitudes in ccsd : 1576 Iter. 1: Coupled cluster MP2 energy : -8.0228209312732890 Iter. 1: Coupled cluster CC2 energy : -8.0228163243823793 Iter. 2: Coupled cluster CC2 energy : -8.0230100503646202 Iter. 3: Coupled cluster CC2 energy : -8.0230216212023517 Iter. 4: Coupled cluster CC2 energy : -8.0230162655671933 Iter. 5: Coupled cluster CC2 energy : -8.0230181497572275 Iter. 6: Coupled cluster CC2 energy : -8.0230183588928110 Iter. 7: Coupled cluster CC2 energy : -8.0230182803929377 Iter. 8: Coupled cluster CC2 energy : -8.0230182796737584 CC2 energy converged to within 0.10D-07 is -8.023018279674 Final 2-norm of the CC vector function: 5.27173398D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -7.9811688097 Total MP2 energy: -8.0228209313 Total CC2 energy: -8.0230182797 +--------------------------------------------+ ! 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: 1576 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 23 Start vector guessed from diagonal ... selected element no. 24 Start vector guessed from diagonal ... selected element no. 25 SYMMETRY CLASS NR. 1 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1274358431 3.4677056898 2 0.2305633435 6.2739477246 3 0.2433613077 6.6221980468 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -7.895582436532942 @@ 1 2 -7.792454936178903 @@ 1 3 -7.779656971931796 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.4677 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.2936 % Double Excitation Contribution : 4.7064 % ||T1||/||T2|| : 4.4997 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 23 | | 0.921410 | | 1 1 | 2 2 | 24 | | -0.213017 | | 1 1 | 3 2 | 25 | | 0.219923 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 2 | 23 23 | 276 | 0.106641 | | 1 1 1 1 | 2 1 2 2 | 24 23 | 299 | -0.122211 | | 1 1 1 1 | 4 1 2 2 | 26 23 | 348 | 0.080439 | | 1 1 1 1 | 9 1 2 2 | 31 23 | 488 | 0.078624 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9908 Printed all single excitations greater than 0.195237 Printed all double excitations greater than 0.043389 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.2739 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.2895 % Double Excitation Contribution : 3.7105 % ||T1||/||T2|| : 5.0941 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 2 | 24 | | 0.810464 | | 1 1 | 3 2 | 25 | | 0.544370 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 24 23 | 299 | 0.058195 | | 1 1 1 1 | 2 2 2 2 | 24 24 | 300 | -0.085402 | | 1 1 1 1 | 3 2 2 2 | 25 24 | 324 | -0.092107 | | 1 1 1 1 | 4 2 2 2 | 26 24 | 349 | 0.048767 | | 1 1 1 1 | 9 2 2 2 | 31 24 | 489 | 0.060348 | | 1 1 1 1 | 9 3 2 2 | 31 25 | 490 | 0.044805 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9901 Printed all single excitations greater than 0.196254 Printed all double excitations greater than 0.038526 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 6.6222 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.4266 % Double Excitation Contribution : 4.5734 % ||T1||/||T2|| : 4.5679 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 23 | | -0.311581 | | 1 1 | 2 2 | 24 | | -0.486724 | | 1 1 | 3 2 | 25 | | 0.771768 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 2 2 | 25 23 | 323 | 0.111159 | | 1 1 1 1 | 2 2 2 2 | 24 24 | 300 | 0.058557 | | 1 1 1 1 | 3 2 2 2 | 25 24 | 324 | -0.072859 | | 1 1 1 1 | 4 2 2 2 | 26 24 | 349 | -0.052998 | | 1 1 1 1 | 9 2 2 2 | 31 24 | 489 | -0.046034 | | 1 1 1 1 | 4 3 2 2 | 26 25 | 350 | 0.067550 | | 1 1 1 1 | 9 3 2 2 | 31 25 | 490 | 0.071950 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9825 Printed all single excitations greater than 0.195373 Printed all double excitations greater than 0.042771 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 3108 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 23 Start vector guessed from diagonal ... selected element no. 24 Start vector guessed from diagonal ... selected element no. 25 SYMMETRY CLASS NR. 1 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1061611311 2.8887913262 2 0.2030505507 5.5252865481 3 0.2353977594 6.4054988725 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -7.916857148586859 @@ 1 2 -7.819967729012179 @@ 1 3 -7.787620520300670 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.8888 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4663 % Double Excitation Contribution (+/-): 0.0036 % / 0.5300 % ||T1||/||T2|| : 13.6520 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 23 | | 0.868087 | | 1 1 | 2 2 | 24 | | -0.365568 | | 1 1 | 4 2 | 26 | | 0.260051 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 24 23 | (-) 299 | -0.029810 | | 1 1 1 1 | 3 1 2 2 | 25 23 | (-) 323 | -0.017930 | | 1 1 1 1 | 4 1 2 2 | 26 23 | (-) 348 | 0.032271 | | 1 1 1 1 | 6 1 2 2 | 28 23 | (-) 401 | -0.015339 | | 1 1 1 1 | 9 1 2 2 | 31 23 | (-) 488 | 0.038627 | | 1 1 1 1 | 9 2 2 2 | 31 24 | (-) 489 | -0.014801 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9793 Printed all single excitations greater than 0.199466 Printed all double excitations greater than 0.014611 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.5253 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2554 % Double Excitation Contribution (+/-): 0.0014 % / 0.7432 % ||T1||/||T2|| : 11.5452 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 23 | | 0.314250 | | 1 1 | 2 2 | 24 | | 0.713785 | | 1 1 | 3 2 | 25 | | 0.529350 | | 1 1 | 4 2 | 26 | | -0.227559 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 24 23 | (-) 299 | -0.051713 | | 1 1 1 1 | 3 1 2 2 | 25 23 | (-) 323 | -0.027156 | | 1 1 1 1 | 4 1 2 2 | 26 23 | (-) 348 | 0.026290 | | 1 1 1 1 | 9 2 2 2 | 31 24 | (-) 489 | 0.029972 | | 1 1 1 1 | 9 3 2 2 | 31 25 | (-) 490 | 0.021946 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9725 Printed all single excitations greater than 0.199254 Printed all double excitations greater than 0.017259 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 6.4055 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1416 % Double Excitation Contribution (+/-): 0.0017 % / 0.8568 % ||T1||/||T2|| : 10.7467 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 23 | | -0.348746 | | 1 1 | 3 2 | 25 | | 0.653108 | | 1 1 | 4 2 | 26 | | 0.578676 | | 1 1 | 8 2 | 30 | | -0.213120 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 24 23 | (-) 299 | 0.038210 | | 1 1 1 1 | 3 1 2 2 | 25 23 | (-) 323 | -0.021793 | | 1 1 1 1 | 4 1 2 2 | 26 23 | (-) 348 | -0.039344 | | 1 1 1 1 | 9 1 2 2 | 31 23 | (-) 488 | -0.020234 | | 1 1 1 1 | 3 2 2 2 | 25 24 | (-) 324 | 0.034728 | | 1 1 1 1 | 4 3 2 2 | 26 25 | (-) 350 | 0.031403 | | 1 1 1 1 | 9 3 2 2 | 31 25 | (-) 490 | 0.027461 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9671 Printed all single excitations greater than 0.199140 Printed all double excitations greater than 0.018530 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1166 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 12 Start vector guessed from diagonal ... selected element no. 13 Start vector guessed from diagonal ... selected element no. 14 SYMMETRY CLASS NR. 2 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1640165159 4.4631164323 2 0.2487068749 6.7676583284 3 0.3289402320 8.9509190359 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -7.859001763724964 @@ 2 2 -7.774311404780852 @@ 2 3 -7.694078047641928 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.4631 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.6902 % Double Excitation Contribution : 5.3098 % ||T1||/||T2|| : 4.2229 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 12 | | 0.848462 | | 2 1 | 2 2 | 13 | | 0.450334 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 2 1 2 | 1 24 | 507 | 0.101818 | | 2 1 1 1 | 2 2 1 2 | 2 24 | 508 | -0.099298 | | 2 1 1 1 | 4 2 1 2 | 4 24 | 510 | 0.083727 | | 2 1 1 1 | 9 2 1 2 | 9 24 | 515 | 0.078628 | | 2 1 1 1 | 1 4 1 2 | 1 26 | 551 | 0.058300 | | 2 1 1 1 | 2 4 1 2 | 2 26 | 552 | -0.047783 | | 2 1 1 1 | 4 4 1 2 | 4 26 | 554 | 0.056945 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9824 Printed all single excitations greater than 0.194618 Printed all double excitations greater than 0.046086 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.7677 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.1013 % Double Excitation Contribution : 4.8987 % ||T1||/||T2|| : 4.4061 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 12 | | -0.471802 | | 2 1 | 2 2 | 13 | | 0.831848 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 2 1 2 | 1 24 | 507 | -0.051857 | | 2 1 1 1 | 2 2 1 2 | 2 24 | 508 | 0.062532 | | 2 1 1 1 | 3 2 1 2 | 3 24 | 509 | 0.045108 | | 2 1 1 1 | 1 4 1 2 | 1 26 | 551 | 0.092076 | | 2 1 1 1 | 2 4 1 2 | 2 26 | 552 | -0.092530 | | 2 1 1 1 | 4 4 1 2 | 4 26 | 554 | 0.082452 | | 2 1 1 1 | 9 4 1 2 | 9 26 | 559 | 0.080943 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9765 Printed all single excitations greater than 0.195040 Printed all double excitations greater than 0.044266 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.9509 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.7656 % Double Excitation Contribution : 4.2344 % ||T1||/||T2|| : 4.7556 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 3 2 | 14 | | 0.965204 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 2 1 2 | 1 24 | 507 | -0.043637 | | 2 1 1 1 | 1 4 1 2 | 1 26 | 551 | -0.043018 | | 2 1 1 1 | 1 6 1 2 | 1 28 | 595 | 0.076513 | | 2 1 1 1 | 2 6 1 2 | 2 28 | 596 | -0.087260 | | 2 1 1 1 | 4 6 1 2 | 4 28 | 598 | 0.077229 | | 2 1 1 1 | 6 6 1 2 | 6 28 | 600 | -0.052269 | | 2 1 1 1 | 9 6 1 2 | 9 28 | 603 | 0.084687 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9822 Printed all single excitations greater than 0.195720 Printed all double excitations greater than 0.041155 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 2310 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 12 Start vector guessed from diagonal ... selected element no. 13 Start vector guessed from diagonal ... selected element no. 14 SYMMETRY CLASS NR. 2 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1514034712 4.1198980261 2 0.2443902990 6.6501983243 3 0.3035605472 8.2603026812 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -7.871614808455043 @@ 2 2 -7.778627980637049 @@ 2 3 -7.719457732459010 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.1199 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3014 % Double Excitation Contribution (+/-): 0.0031 % / 0.6955 % ||T1||/||T2|| : 11.9223 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 12 | | 0.806778 | | 2 1 | 2 2 | 13 | | 0.505019 | | 2 1 | 3 2 | 14 | | 0.269527 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 2 1 2 | 1 24 | (-) 507 | -0.033735 | | 2 1 1 1 | 2 2 1 2 | 2 24 | (-) 508 | 0.037619 | | 2 1 1 1 | 4 2 1 2 | 4 24 | (-) 510 | -0.028695 | | 2 1 1 1 | 9 2 1 2 | 9 24 | (-) 515 | -0.034402 | | 2 1 1 1 | 9 4 1 2 | 9 26 | (-) 559 | -0.019080 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9917 Printed all single excitations greater than 0.199300 Printed all double excitations greater than 0.016717 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.6502 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9224 % Double Excitation Contribution (+/-): 0.0025 % / 1.0751 % ||T1||/||T2|| : 9.5812 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 12 | | -0.567075 | | 2 1 | 2 2 | 13 | | 0.768019 | | 2 1 | 3 2 | 14 | | 0.212021 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 2 1 2 | 1 24 | (-) 507 | 0.034481 | | 2 1 1 1 | 2 2 1 2 | 2 24 | (-) 508 | -0.038723 | | 2 1 1 1 | 4 2 1 2 | 4 24 | (-) 510 | 0.026162 | | 2 1 1 1 | 9 2 1 2 | 9 24 | (-) 515 | 0.029057 | | 2 1 1 1 | 1 4 1 2 | 1 26 | (-) 551 | -0.036602 | | 2 1 1 1 | 2 4 1 2 | 2 26 | (-) 552 | 0.038305 | | 2 1 1 1 | 4 4 1 2 | 4 26 | (-) 554 | -0.028115 | | 2 1 1 1 | 9 4 1 2 | 9 26 | (-) 559 | -0.032105 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9825 Printed all single excitations greater than 0.198919 Printed all double excitations greater than 0.020761 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.2603 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1856 % Double Excitation Contribution (+/-): 0.0023 % / 0.8121 % ||T1||/||T2|| : 11.0357 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 2 2 | 13 | | -0.318960 | | 2 1 | 3 2 | 14 | | 0.924573 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 4 1 2 | 1 26 | (-) 551 | 0.018931 | | 2 1 1 1 | 2 4 1 2 | 2 26 | (-) 552 | -0.021820 | | 2 1 1 1 | 4 4 1 2 | 4 26 | (-) 554 | 0.020035 | | 2 1 1 1 | 9 4 1 2 | 9 26 | (-) 559 | 0.018352 | | 2 1 1 1 | 1 6 1 2 | 1 28 | (-) 595 | -0.039976 | | 2 1 1 1 | 2 6 1 2 | 2 28 | (-) 596 | 0.038667 | | 2 1 1 1 | 4 6 1 2 | 4 28 | (-) 598 | -0.029832 | | 2 1 1 1 | 9 6 1 2 | 9 28 | (-) 603 | -0.034095 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9815 Printed all single excitations greater than 0.199184 Printed all double excitations greater than 0.018049 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1166 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 12 Start vector guessed from diagonal ... selected element no. 13 Start vector guessed from diagonal ... selected element no. 14 SYMMETRY CLASS NR. 3 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1640165159 4.4631164323 2 0.2487068749 6.7676583284 3 0.3289402320 8.9509190359 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -7.859001763724964 @@ 3 2 -7.774311404780852 @@ 3 3 -7.694078047641929 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.4631 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.6902 % Double Excitation Contribution : 5.3098 % ||T1||/||T2|| : 4.2229 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 12 | | 0.848462 | | 3 1 | 2 2 | 13 | | 0.450334 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 2 1 2 | 1 24 | 507 | 0.101818 | | 3 1 1 1 | 2 2 1 2 | 2 24 | 508 | -0.099298 | | 3 1 1 1 | 4 2 1 2 | 4 24 | 510 | 0.083727 | | 3 1 1 1 | 9 2 1 2 | 9 24 | 515 | 0.078628 | | 3 1 1 1 | 1 4 1 2 | 1 26 | 551 | 0.058300 | | 3 1 1 1 | 2 4 1 2 | 2 26 | 552 | -0.047783 | | 3 1 1 1 | 4 4 1 2 | 4 26 | 554 | 0.056945 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9824 Printed all single excitations greater than 0.194618 Printed all double excitations greater than 0.046086 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.7677 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.1013 % Double Excitation Contribution : 4.8987 % ||T1||/||T2|| : 4.4061 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 12 | | -0.471802 | | 3 1 | 2 2 | 13 | | 0.831848 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 2 1 2 | 1 24 | 507 | -0.051857 | | 3 1 1 1 | 2 2 1 2 | 2 24 | 508 | 0.062532 | | 3 1 1 1 | 3 2 1 2 | 3 24 | 509 | 0.045108 | | 3 1 1 1 | 1 4 1 2 | 1 26 | 551 | 0.092076 | | 3 1 1 1 | 2 4 1 2 | 2 26 | 552 | -0.092530 | | 3 1 1 1 | 4 4 1 2 | 4 26 | 554 | 0.082452 | | 3 1 1 1 | 9 4 1 2 | 9 26 | 559 | 0.080943 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9765 Printed all single excitations greater than 0.195040 Printed all double excitations greater than 0.044266 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.9509 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.7656 % Double Excitation Contribution : 4.2344 % ||T1||/||T2|| : 4.7556 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 3 2 | 14 | | 0.965204 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 2 1 2 | 1 24 | 507 | -0.043637 | | 3 1 1 1 | 1 4 1 2 | 1 26 | 551 | -0.043018 | | 3 1 1 1 | 1 6 1 2 | 1 28 | 595 | 0.076513 | | 3 1 1 1 | 2 6 1 2 | 2 28 | 596 | -0.087260 | | 3 1 1 1 | 4 6 1 2 | 4 28 | 598 | 0.077229 | | 3 1 1 1 | 6 6 1 2 | 6 28 | 600 | -0.052269 | | 3 1 1 1 | 9 6 1 2 | 9 28 | 603 | 0.084687 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9822 Printed all single excitations greater than 0.195720 Printed all double excitations greater than 0.041155 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 2310 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 12 Start vector guessed from diagonal ... selected element no. 13 Start vector guessed from diagonal ... selected element no. 14 SYMMETRY CLASS NR. 3 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1514034712 4.1198980261 2 0.2443902990 6.6501983243 3 0.3035605472 8.2603026812 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -7.871614808455044 @@ 3 2 -7.778627980637049 @@ 3 3 -7.719457732459009 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.1199 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3014 % Double Excitation Contribution (+/-): 0.0031 % / 0.6955 % ||T1||/||T2|| : 11.9223 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 12 | | 0.806778 | | 3 1 | 2 2 | 13 | | 0.505019 | | 3 1 | 3 2 | 14 | | 0.269527 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 2 1 2 | 1 24 | (-) 507 | -0.033735 | | 3 1 1 1 | 2 2 1 2 | 2 24 | (-) 508 | 0.037619 | | 3 1 1 1 | 4 2 1 2 | 4 24 | (-) 510 | -0.028695 | | 3 1 1 1 | 9 2 1 2 | 9 24 | (-) 515 | -0.034402 | | 3 1 1 1 | 9 4 1 2 | 9 26 | (-) 559 | -0.019080 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9917 Printed all single excitations greater than 0.199300 Printed all double excitations greater than 0.016717 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.6502 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9224 % Double Excitation Contribution (+/-): 0.0025 % / 1.0751 % ||T1||/||T2|| : 9.5812 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 12 | | -0.567075 | | 3 1 | 2 2 | 13 | | 0.768019 | | 3 1 | 3 2 | 14 | | 0.212021 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 2 1 2 | 1 24 | (-) 507 | 0.034481 | | 3 1 1 1 | 2 2 1 2 | 2 24 | (-) 508 | -0.038723 | | 3 1 1 1 | 4 2 1 2 | 4 24 | (-) 510 | 0.026162 | | 3 1 1 1 | 9 2 1 2 | 9 24 | (-) 515 | 0.029057 | | 3 1 1 1 | 1 4 1 2 | 1 26 | (-) 551 | -0.036602 | | 3 1 1 1 | 2 4 1 2 | 2 26 | (-) 552 | 0.038305 | | 3 1 1 1 | 4 4 1 2 | 4 26 | (-) 554 | -0.028115 | | 3 1 1 1 | 9 4 1 2 | 9 26 | (-) 559 | -0.032105 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9825 Printed all single excitations greater than 0.198919 Printed all double excitations greater than 0.020761 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.2603 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1856 % Double Excitation Contribution (+/-): 0.0023 % / 0.8121 % ||T1||/||T2|| : 11.0357 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 2 2 | 13 | | -0.318960 | | 3 1 | 3 2 | 14 | | 0.924573 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 4 1 2 | 1 26 | (-) 551 | 0.018931 | | 3 1 1 1 | 2 4 1 2 | 2 26 | (-) 552 | -0.021820 | | 3 1 1 1 | 4 4 1 2 | 4 26 | (-) 554 | 0.020035 | | 3 1 1 1 | 9 4 1 2 | 9 26 | (-) 559 | 0.018352 | | 3 1 1 1 | 1 6 1 2 | 1 28 | (-) 595 | -0.039976 | | 3 1 1 1 | 2 6 1 2 | 2 28 | (-) 596 | 0.038667 | | 3 1 1 1 | 4 6 1 2 | 4 28 | (-) 598 | -0.029832 | | 3 1 1 1 | 9 6 1 2 | 9 28 | (-) 603 | -0.034095 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9815 Printed all single excitations greater than 0.199184 Printed all double excitations greater than 0.018049 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 844 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 5 Start vector guessed from diagonal ... selected element no.262 Start vector guessed from diagonal ... selected element no.284 SYMMETRY CLASS NR. 4 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3234018728 8.8002126139 2 0.6391736180 17.3927988964 3 0.7234432665 19.6858926781 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -7.699616406914951 @@ 4 2 -7.383844661669354 @@ 4 3 -7.299575013201824 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.8002 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.8986 % Double Excitation Contribution : 5.1014 % ||T1||/||T2|| : 4.3130 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 2 | 5 | | 0.971542 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 3 3 2 2 | 7 25 | 683 | 0.104636 | | 4 1 1 1 | 4 3 2 2 | 8 25 | 684 | -0.103558 | | 4 1 1 1 | 2 4 1 2 | 2 26 | 686 | 0.096547 | | 4 1 1 1 | 3 4 2 2 | 7 26 | 691 | 0.085792 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9911 Printed all single excitations greater than 0.194832 Printed all double excitations greater than 0.045173 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.3928 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0976 % Double Excitation Contribution : 99.9024 % ||T1||/||T2|| : 0.0313 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 2 | 5 | | 0.031115 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 2 2 | 12 12 | 254 | 0.999363 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9998 Printed all single excitations greater than 0.006250 Printed all double excitations greater than 0.199902 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.6859 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 2.2033 % Double Excitation Contribution : 97.7967 % ||T1||/||T2|| : 0.1501 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 2 | 5 | | 0.046925 | | 4 1 | 2 2 | 6 | | 0.111574 | | 4 1 | 3 2 | 7 | | -0.085922 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 2 2 | 13 12 | 255 | 0.698230 | | 3 2 1 1 | 1 2 2 2 | 12 13 | 276 | 0.698237 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9985 Printed all single excitations greater than 0.029687 Printed all double excitations greater than 0.197784 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 1680 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 5 Start vector guessed from diagonal ... selected element no.*** Start vector guessed from diagonal ... selected element no.*** SYMMETRY CLASS NR. 4 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3246288278 8.8335997588 2 0.6388343040 17.3835656933 3 0.7236340219 19.6910833968 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -7.698389451878968 @@ 4 2 -7.384183975651275 @@ 4 3 -7.299384257791755 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.8336 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0995 % Double Excitation Contribution (+/-): 0.0021 % / 0.8985 % ||T1||/||T2|| : 10.4903 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 2 | 5 | | 0.992288 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 3 3 2 2 | 7 25 | (-) 683 | -0.044832 | | 4 1 1 1 | 4 3 2 2 | 8 25 | (-) 684 | 0.047100 | | 4 1 1 1 | 2 4 1 2 | 2 26 | (-) 686 | -0.039469 | | 4 1 1 1 | 4 4 1 2 | 4 26 | (-) 688 | 0.020124 | | 4 1 1 1 | 3 4 2 2 | 7 26 | (-) 691 | -0.043366 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9963 Printed all single excitations greater than 0.199097 Printed all double excitations greater than 0.018979 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.3836 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 2 2 | 12 12 | (-) 254 | 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 : 19.6911 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.2644 % Double Excitation Contribution (+/-): 0.0000 % / 98.7356 % ||T1||/||T2|| : 0.1132 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 2 2 | 6 | | -0.095652 | | 4 1 | 3 2 | 7 | | 0.059077 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 2 2 | 13 12 | (-) 255 | -0.702576 | | 3 2 1 1 | 1 2 2 2 | 12 13 | (-) 276 | 0.702594 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9999 Printed all single excitations greater than 0.022489 Printed all double excitations greater than 0.198732 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 44 Number of t2 amplitudes : 1532 Total number of amplitudes in ccsd : 1576 Iter. 1: Coupled cluster RSTAR energy : -8.0230182796737584 Iter. 1: Coupled cluster CCSD energy : -8.0304925105683580 Iter. 2: Coupled cluster CCSD energy : -8.0338251203129545 Iter. 3: Coupled cluster CCSD energy : -8.0339318041546139 Iter. 4: Coupled cluster CCSD energy : -8.0339696710328390 Iter. 5: Coupled cluster CCSD energy : -8.0339937598189053 Iter. 6: Coupled cluster CCSD energy : -8.0340016904123459 Iter. 7: Coupled cluster CCSD energy : -8.0340013759028164 Iter. 8: Coupled cluster CCSD energy : -8.0340019077730975 Iter. 9: Coupled cluster CCSD energy : -8.0340017868156401 Iter. 10: Coupled cluster CCSD energy : -8.0340017292429291 Iter. 11: Coupled cluster CCSD energy : -8.0340017187200345 Iter. 12: Coupled cluster CCSD energy : -8.0340017364819936 Iter. 13: Coupled cluster CCSD energy : -8.0340017445746241 CCSD energy converged to within 0.10D-07 is -8.034001744575 Final 2-norm of the CC vector function: 1.57795454D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -7.9811688097 Total RSTAR energy: -8.0230182797 Total CCSD energy: -8.0340017446 +--------------------------------------------+ ! 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: 1576 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 0.1182562612 3.2179165574 2 0.2224267645 6.0525401461 3 0.2370382779 6.4501396537 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -7.915745483423393 @@ 1 2 -7.811574980120993 @@ 1 3 -7.796963466625774 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.2179 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.3566 % Double Excitation Contribution : 10.6434 % ||T1||/||T2|| : 2.8975 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 23 | | 0.887201 | | 1 1 | 2 2 | 24 | | -0.219749 | | 1 1 | 3 2 | 25 | | 0.215844 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 2 | 23 23 | 276 | 0.124839 | | 1 1 1 1 | 2 1 2 2 | 24 23 | 299 | -0.166640 | | 1 1 1 1 | 4 1 2 2 | 26 23 | 348 | 0.142474 | | 1 1 1 1 | 6 1 2 2 | 28 23 | 401 | -0.070413 | | 1 1 1 1 | 9 1 2 2 | 31 23 | 488 | 0.146528 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9859 Printed all single excitations greater than 0.189057 Printed all double excitations greater than 0.065249 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.0525 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.9314 % Double Excitation Contribution : 9.0686 % ||T1||/||T2|| : 3.1666 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 2 | 24 | | 0.772160 | | 1 1 | 3 2 | 25 | | 0.548835 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 24 23 | 299 | 0.087802 | | 1 1 1 1 | 3 1 2 2 | 25 23 | 323 | 0.067628 | | 1 1 1 1 | 2 2 2 2 | 24 24 | 300 | -0.116603 | | 1 1 1 1 | 3 2 2 2 | 25 24 | 324 | -0.118476 | | 1 1 1 1 | 4 2 2 2 | 26 24 | 349 | 0.090799 | | 1 1 1 1 | 6 2 2 2 | 28 24 | 402 | -0.061976 | | 1 1 1 1 | 9 2 2 2 | 31 24 | 489 | 0.117613 | | 1 1 1 1 | 4 3 2 2 | 26 25 | 350 | 0.063944 | | 1 1 1 1 | 9 3 2 2 | 31 25 | 490 | 0.088221 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9875 Printed all single excitations greater than 0.190716 Printed all double excitations greater than 0.060228 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 6.4501 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.8241 % Double Excitation Contribution : 9.1759 % ||T1||/||T2|| : 3.1461 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 23 | | -0.322976 | | 1 1 | 2 2 | 24 | | -0.491303 | | 1 1 | 3 2 | 25 | | 0.732257 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 2 2 | 25 23 | 323 | 0.119996 | | 1 1 1 1 | 2 2 2 2 | 24 24 | 300 | 0.075035 | | 1 1 1 1 | 3 2 2 2 | 25 24 | 324 | -0.094355 | | 1 1 1 1 | 4 2 2 2 | 26 24 | 349 | -0.088611 | | 1 1 1 1 | 9 2 2 2 | 31 24 | 489 | -0.084896 | | 1 1 1 1 | 4 3 2 2 | 26 25 | 350 | 0.102988 | | 1 1 1 1 | 9 3 2 2 | 31 25 | 490 | 0.124911 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9758 Printed all single excitations greater than 0.190603 Printed all double excitations greater than 0.060584 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 3108 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 0.1031609645 2.8071526416 2 0.2000729935 5.4442630952 3 0.2306344462 6.2758825273 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -7.930840780034884 @@ 1 2 -7.833928751108648 @@ 1 3 -7.803367298384514 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.8072 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5925 % Double Excitation Contribution (+/-): 0.0056 % / 1.4019 % ||T1||/||T2|| : 8.3694 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 23 | | 0.876930 | | 1 1 | 2 2 | 24 | | -0.346473 | | 1 1 | 4 2 | 26 | | 0.235998 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 24 23 | (-) 299 | -0.042214 | | 1 1 1 1 | 3 1 2 2 | 25 23 | (-) 323 | -0.026319 | | 1 1 1 1 | 4 1 2 2 | 26 23 | (-) 348 | 0.049741 | | 1 1 1 1 | 6 1 2 2 | 28 23 | (-) 401 | -0.028024 | | 1 1 1 1 | 9 1 2 2 | 31 23 | (-) 488 | 0.067538 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9773 Printed all single excitations greater than 0.198587 Printed all double excitations greater than 0.023728 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.4443 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2459 % Double Excitation Contribution (+/-): 0.0017 % / 1.7524 % ||T1||/||T2|| : 7.4840 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 23 | | 0.249151 | | 1 1 | 2 2 | 24 | | 0.726844 | | 1 1 | 3 2 | 25 | | 0.538698 | | 1 1 | 4 2 | 26 | | -0.227590 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 24 23 | (-) 299 | -0.067333 | | 1 1 1 1 | 3 1 2 2 | 25 23 | (-) 323 | -0.040588 | | 1 1 1 1 | 4 1 2 2 | 26 23 | (-) 348 | 0.034429 | | 1 1 1 1 | 9 1 2 2 | 31 23 | (-) 488 | 0.030533 | | 1 1 1 1 | 4 2 2 2 | 26 24 | (-) 349 | 0.026818 | | 1 1 1 1 | 9 2 2 2 | 31 24 | (-) 489 | 0.049148 | | 1 1 1 1 | 4 3 2 2 | 26 25 | (-) 350 | 0.029876 | | 1 1 1 1 | 9 3 2 2 | 31 25 | (-) 490 | 0.040844 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9728 Printed all single excitations greater than 0.198238 Printed all double excitations greater than 0.026488 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 6.2759 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8407 % Double Excitation Contribution (+/-): 0.0023 % / 2.1570 % ||T1||/||T2|| : 6.7313 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 23 | | -0.349608 | | 1 1 | 2 2 | 24 | | -0.204656 | | 1 1 | 3 2 | 25 | | 0.671737 | | 1 1 | 4 2 | 26 | | 0.540477 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 24 23 | (-) 299 | 0.044623 | | 1 1 1 1 | 3 1 2 2 | 25 23 | (-) 323 | -0.035962 | | 1 1 1 1 | 4 1 2 2 | 26 23 | (-) 348 | -0.058669 | | 1 1 1 1 | 9 1 2 2 | 31 23 | (-) 488 | -0.037306 | | 1 1 1 1 | 3 2 2 2 | 25 24 | (-) 324 | 0.052567 | | 1 1 1 1 | 4 3 2 2 | 26 25 | (-) 350 | 0.053087 | | 1 1 1 1 | 9 3 2 2 | 31 25 | (-) 490 | 0.053714 | | 1 1 1 1 | 9 4 2 2 | 31 26 | (-) 491 | 0.031115 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9618 Printed all single excitations greater than 0.197829 Printed all double excitations greater than 0.029389 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1166 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 0.1550094491 4.2180216749 2 0.2415596066 6.5731712645 3 0.3195968274 8.6966720615 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -7.878992295500122 @@ 2 2 -7.792442137986577 @@ 2 3 -7.714404917216696 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.2180 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 88.9942 % Double Excitation Contribution : 11.0058 % ||T1||/||T2|| : 2.8436 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 12 | | 0.810738 | | 2 1 | 2 2 | 13 | | 0.452973 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 2 1 2 | 1 24 | 507 | 0.118996 | | 2 1 1 1 | 2 2 1 2 | 2 24 | 508 | -0.128378 | | 2 1 1 1 | 4 2 1 2 | 4 24 | 510 | 0.122631 | | 2 1 1 1 | 9 2 1 2 | 9 24 | 515 | 0.138594 | | 2 1 1 1 | 1 4 1 2 | 1 26 | 551 | 0.073285 | | 2 1 1 1 | 2 4 1 2 | 2 26 | 552 | -0.072821 | | 2 1 1 1 | 4 4 1 2 | 4 26 | 554 | 0.082483 | | 2 1 1 1 | 9 4 1 2 | 9 26 | 559 | 0.079408 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9753 Printed all single excitations greater than 0.188673 Printed all double excitations greater than 0.066350 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.5732 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.9743 % Double Excitation Contribution : 10.0257 % ||T1||/||T2|| : 2.9957 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 12 | | -0.484753 | | 2 1 | 2 2 | 13 | | 0.792138 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 2 1 2 | 2 24 | 508 | 0.076828 | | 2 1 1 1 | 9 2 1 2 | 9 24 | 515 | -0.079261 | | 2 1 1 1 | 1 4 1 2 | 1 26 | 551 | 0.114047 | | 2 1 1 1 | 2 4 1 2 | 2 26 | 552 | -0.120525 | | 2 1 1 1 | 4 4 1 2 | 4 26 | 554 | 0.123304 | | 2 1 1 1 | 9 4 1 2 | 9 26 | 559 | 0.135456 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9673 Printed all single excitations greater than 0.189710 Printed all double excitations greater than 0.063327 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.6967 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.8621 % Double Excitation Contribution : 10.1379 % ||T1||/||T2|| : 2.9772 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 3 2 | 14 | | 0.930732 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 6 1 2 | 1 28 | 595 | 0.120079 | | 2 1 1 1 | 2 6 1 2 | 2 28 | 596 | -0.141193 | | 2 1 1 1 | 4 6 1 2 | 4 28 | 598 | 0.135027 | | 2 1 1 1 | 6 6 1 2 | 6 28 | 600 | -0.086901 | | 2 1 1 1 | 9 6 1 2 | 9 28 | 603 | 0.157214 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9753 Printed all single excitations greater than 0.189591 Printed all double excitations greater than 0.063680 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 2310 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 0.1444893326 3.9317547446 2 0.2380673007 6.4781407881 3 0.2974105574 8.0929529461 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -7.889512411937298 @@ 2 2 -7.795934443842280 @@ 2 3 -7.736591187151218 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.9318 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8402 % Double Excitation Contribution (+/-): 0.0050 % / 2.1547 % ||T1||/||T2|| : 6.7306 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 12 | | 0.800142 | | 2 1 | 2 2 | 13 | | 0.508513 | | 2 1 | 3 2 | 14 | | 0.255380 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 2 1 2 | 1 24 | (-) 507 | -0.051634 | | 2 1 1 1 | 2 2 1 2 | 2 24 | (-) 508 | 0.057351 | | 2 1 1 1 | 4 2 1 2 | 4 24 | (-) 510 | -0.052703 | | 2 1 1 1 | 9 2 1 2 | 9 24 | (-) 515 | -0.063762 | | 2 1 1 1 | 1 4 1 2 | 1 26 | (-) 551 | -0.031224 | | 2 1 1 1 | 2 4 1 2 | 2 26 | (-) 552 | 0.033190 | | 2 1 1 1 | 4 4 1 2 | 4 26 | (-) 554 | -0.034459 | | 2 1 1 1 | 9 4 1 2 | 9 26 | (-) 559 | -0.038225 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9907 Printed all single excitations greater than 0.197828 Printed all double excitations greater than 0.029392 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.4781 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.5333 % Double Excitation Contribution (+/-): 0.0037 % / 2.4630 % ||T1||/||T2|| : 6.2880 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 12 | | -0.565478 | | 2 1 | 2 2 | 13 | | 0.765072 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 2 1 2 | 1 24 | (-) 507 | 0.039382 | | 2 1 1 1 | 2 2 1 2 | 2 24 | (-) 508 | -0.045865 | | 2 1 1 1 | 4 2 1 2 | 4 24 | (-) 510 | 0.038032 | | 2 1 1 1 | 9 2 1 2 | 9 24 | (-) 515 | 0.050148 | | 2 1 1 1 | 1 4 1 2 | 1 26 | (-) 551 | -0.051355 | | 2 1 1 1 | 2 4 1 2 | 2 26 | (-) 552 | 0.056311 | | 2 1 1 1 | 4 4 1 2 | 4 26 | (-) 554 | -0.051301 | | 2 1 1 1 | 9 4 1 2 | 9 26 | (-) 559 | -0.060442 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9617 Printed all single excitations greater than 0.197518 Printed all double excitations greater than 0.031412 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.0930 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8208 % Double Excitation Contribution (+/-): 0.0030 % / 2.1762 % ||T1||/||T2|| : 6.6999 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 2 2 | 13 | | -0.281830 | | 2 1 | 3 2 | 14 | | 0.930227 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 9 4 1 2 | 9 26 | (-) 559 | 0.031279 | | 2 1 1 1 | 1 6 1 2 | 1 28 | (-) 595 | -0.062471 | | 2 1 1 1 | 2 6 1 2 | 2 28 | (-) 596 | 0.062819 | | 2 1 1 1 | 4 6 1 2 | 4 28 | (-) 598 | -0.054818 | | 2 1 1 1 | 9 6 1 2 | 9 28 | (-) 603 | -0.064889 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9802 Printed all single excitations greater than 0.197809 Printed all double excitations greater than 0.029524 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1166 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 0.1550094491 4.2180216749 2 0.2415596066 6.5731712645 3 0.3195968274 8.6966720615 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -7.878992295500124 @@ 3 2 -7.792442137986576 @@ 3 3 -7.714404917216696 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.2180 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 88.9942 % Double Excitation Contribution : 11.0058 % ||T1||/||T2|| : 2.8436 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 12 | | 0.810738 | | 3 1 | 2 2 | 13 | | 0.452973 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 2 1 2 | 1 24 | 507 | 0.118996 | | 3 1 1 1 | 2 2 1 2 | 2 24 | 508 | -0.128378 | | 3 1 1 1 | 4 2 1 2 | 4 24 | 510 | 0.122631 | | 3 1 1 1 | 9 2 1 2 | 9 24 | 515 | 0.138594 | | 3 1 1 1 | 1 4 1 2 | 1 26 | 551 | 0.073285 | | 3 1 1 1 | 2 4 1 2 | 2 26 | 552 | -0.072821 | | 3 1 1 1 | 4 4 1 2 | 4 26 | 554 | 0.082483 | | 3 1 1 1 | 9 4 1 2 | 9 26 | 559 | 0.079408 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9753 Printed all single excitations greater than 0.188673 Printed all double excitations greater than 0.066350 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.5732 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.9743 % Double Excitation Contribution : 10.0257 % ||T1||/||T2|| : 2.9957 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 12 | | -0.484753 | | 3 1 | 2 2 | 13 | | 0.792138 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 2 1 2 | 2 24 | 508 | 0.076828 | | 3 1 1 1 | 9 2 1 2 | 9 24 | 515 | -0.079261 | | 3 1 1 1 | 1 4 1 2 | 1 26 | 551 | 0.114047 | | 3 1 1 1 | 2 4 1 2 | 2 26 | 552 | -0.120525 | | 3 1 1 1 | 4 4 1 2 | 4 26 | 554 | 0.123304 | | 3 1 1 1 | 9 4 1 2 | 9 26 | 559 | 0.135456 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9673 Printed all single excitations greater than 0.189710 Printed all double excitations greater than 0.063327 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.6967 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.8621 % Double Excitation Contribution : 10.1379 % ||T1||/||T2|| : 2.9772 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 3 2 | 14 | | 0.930732 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 6 1 2 | 1 28 | 595 | 0.120079 | | 3 1 1 1 | 2 6 1 2 | 2 28 | 596 | -0.141193 | | 3 1 1 1 | 4 6 1 2 | 4 28 | 598 | 0.135027 | | 3 1 1 1 | 6 6 1 2 | 6 28 | 600 | -0.086901 | | 3 1 1 1 | 9 6 1 2 | 9 28 | 603 | 0.157214 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9753 Printed all single excitations greater than 0.189591 Printed all double excitations greater than 0.063680 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 2310 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 0.1444893326 3.9317547446 2 0.2380673007 6.4781407881 3 0.2974105574 8.0929529461 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -7.889512411937298 @@ 3 2 -7.795934443842280 @@ 3 3 -7.736591187151218 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.9318 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8402 % Double Excitation Contribution (+/-): 0.0050 % / 2.1547 % ||T1||/||T2|| : 6.7306 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 12 | | 0.800142 | | 3 1 | 2 2 | 13 | | 0.508513 | | 3 1 | 3 2 | 14 | | 0.255380 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 2 1 2 | 1 24 | (-) 507 | -0.051634 | | 3 1 1 1 | 2 2 1 2 | 2 24 | (-) 508 | 0.057351 | | 3 1 1 1 | 4 2 1 2 | 4 24 | (-) 510 | -0.052703 | | 3 1 1 1 | 9 2 1 2 | 9 24 | (-) 515 | -0.063762 | | 3 1 1 1 | 1 4 1 2 | 1 26 | (-) 551 | -0.031224 | | 3 1 1 1 | 2 4 1 2 | 2 26 | (-) 552 | 0.033190 | | 3 1 1 1 | 4 4 1 2 | 4 26 | (-) 554 | -0.034459 | | 3 1 1 1 | 9 4 1 2 | 9 26 | (-) 559 | -0.038225 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9907 Printed all single excitations greater than 0.197828 Printed all double excitations greater than 0.029392 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.4781 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.5333 % Double Excitation Contribution (+/-): 0.0037 % / 2.4630 % ||T1||/||T2|| : 6.2880 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 12 | | -0.565478 | | 3 1 | 2 2 | 13 | | 0.765072 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 2 1 2 | 1 24 | (-) 507 | 0.039382 | | 3 1 1 1 | 2 2 1 2 | 2 24 | (-) 508 | -0.045865 | | 3 1 1 1 | 4 2 1 2 | 4 24 | (-) 510 | 0.038032 | | 3 1 1 1 | 9 2 1 2 | 9 24 | (-) 515 | 0.050148 | | 3 1 1 1 | 1 4 1 2 | 1 26 | (-) 551 | -0.051355 | | 3 1 1 1 | 2 4 1 2 | 2 26 | (-) 552 | 0.056311 | | 3 1 1 1 | 4 4 1 2 | 4 26 | (-) 554 | -0.051301 | | 3 1 1 1 | 9 4 1 2 | 9 26 | (-) 559 | -0.060442 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9617 Printed all single excitations greater than 0.197518 Printed all double excitations greater than 0.031412 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.0930 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8208 % Double Excitation Contribution (+/-): 0.0030 % / 2.1762 % ||T1||/||T2|| : 6.6999 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 2 2 | 13 | | -0.281830 | | 3 1 | 3 2 | 14 | | 0.930227 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 9 4 1 2 | 9 26 | (-) 559 | 0.031279 | | 3 1 1 1 | 1 6 1 2 | 1 28 | (-) 595 | -0.062471 | | 3 1 1 1 | 2 6 1 2 | 2 28 | (-) 596 | 0.062819 | | 3 1 1 1 | 4 6 1 2 | 4 28 | (-) 598 | -0.054818 | | 3 1 1 1 | 9 6 1 2 | 9 28 | (-) 603 | -0.064889 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9802 Printed all single excitations greater than 0.197809 Printed all double excitations greater than 0.029524 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 844 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 0.3153020230 8.5798044892 2 0.5476467795 14.9022269282 3 0.6636510788 18.0588644862 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -7.718699721605498 @@ 4 2 -7.486354965078434 @@ 4 3 -7.370350665788200 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.5798 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.5993 % Double Excitation Contribution : 10.4007 % ||T1||/||T2|| : 2.9351 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 2 | 5 | | 0.943776 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 3 3 2 2 | 7 25 | 683 | 0.132121 | | 4 1 1 1 | 4 3 2 2 | 8 25 | 684 | -0.143677 | | 4 1 1 1 | 2 4 1 2 | 2 26 | 686 | 0.138302 | | 4 1 1 1 | 4 4 1 2 | 4 26 | 688 | -0.073461 | | 4 1 1 1 | 3 4 2 2 | 7 26 | 691 | 0.157403 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9890 Printed all single excitations greater than 0.189314 Printed all double excitations greater than 0.064500 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.9022 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.7184 % Double Excitation Contribution : 99.2816 % ||T1||/||T2|| : 0.0851 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 3 2 | 7 | | 0.084094 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 2 2 | 12 12 | 254 | -0.460100 | | 3 2 1 1 | 2 1 2 2 | 13 12 | 255 | -0.367149 | | 3 2 1 1 | 3 1 2 2 | 14 12 | 256 | -0.318000 | | 3 2 1 1 | 1 2 2 2 | 12 13 | 276 | -0.367149 | | 3 2 1 1 | 2 2 2 2 | 13 13 | 277 | -0.234522 | | 3 2 1 1 | 3 2 2 2 | 14 13 | 278 | -0.223348 | | 3 2 1 1 | 1 3 2 2 | 12 14 | 298 | -0.318000 | | 3 2 1 1 | 2 3 2 2 | 13 14 | 299 | -0.223348 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9194 Printed all single excitations greater than 0.016951 Printed all double excitations greater than 0.199280 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 18.0589 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.7729 % Double Excitation Contribution : 98.2271 % ||T1||/||T2|| : 0.1343 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 2 2 | 6 | | -0.037144 | | 4 1 | 3 2 | 7 | | 0.127802 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 2 2 | 12 12 | 254 | 0.532303 | | 3 2 1 1 | 2 2 2 2 | 13 13 | 277 | -0.538375 | | 3 2 1 1 | 3 2 2 2 | 14 13 | 278 | -0.328991 | | 3 2 1 1 | 2 3 2 2 | 13 14 | 299 | -0.328988 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.8985 Printed all single excitations greater than 0.026630 Printed all double excitations greater than 0.198219 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 1680 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 0.3151514895 8.5757082649 2 0.5416999702 14.7404060152 3 0.6438960548 17.5213029397 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -7.718850255082893 @@ 4 2 -7.492301774390906 @@ 4 3 -7.390105689729069 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.5757 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4194 % Double Excitation Contribution (+/-): 0.0028 % / 2.5778 % ||T1||/||T2|| : 6.1442 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 2 | 5 | | 0.983813 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 3 3 2 2 | 7 25 | (-) 683 | -0.067873 | | 4 1 1 1 | 4 3 2 2 | 8 25 | (-) 684 | 0.074025 | | 4 1 1 1 | 2 4 1 2 | 2 26 | (-) 686 | -0.070448 | | 4 1 1 1 | 4 4 1 2 | 4 26 | (-) 688 | 0.038051 | | 4 1 1 1 | 3 4 2 2 | 7 26 | (-) 691 | -0.081794 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9955 Printed all single excitations greater than 0.197403 Printed all double excitations greater than 0.032128 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.7404 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0000 % Double Excitation Contribution (+/-): 0.0052 % / 99.9948 % ||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 2 2 | 12 12 | (-) 254 | -0.466937 | | 3 2 1 1 | 2 1 2 2 | 13 12 | (-) 255 | -0.371938 | | 3 2 1 1 | 3 1 2 2 | 14 12 | (-) 256 | -0.334376 | | 3 2 1 1 | 1 2 2 2 | 12 13 | (-) 276 | -0.371938 | | 3 2 1 1 | 2 2 2 2 | 13 13 | (-) 277 | -0.243934 | | 3 2 1 1 | 3 2 2 2 | 14 13 | (-) 278 | -0.240003 | | 3 2 1 1 | 1 3 2 2 | 12 14 | (-) 298 | -0.334376 | | 3 2 1 1 | 2 3 2 2 | 13 14 | (-) 299 | -0.240003 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9450 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 : 17.5213 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.4241 % Double Excitation Contribution (+/-): 0.0033 % / 99.5726 % ||T1||/||T2|| : 0.0653 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 2 2 | 6 | | -0.046715 | | 4 1 | 3 2 | 7 | | 0.044727 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 2 2 | 13 12 | (-) 255 | -0.525418 | | 3 2 1 1 | 3 1 2 2 | 14 12 | (-) 256 | -0.379045 | | 3 2 1 1 | 1 2 2 2 | 12 13 | (-) 276 | 0.525418 | | 3 2 1 1 | 1 3 2 2 | 12 14 | (-) 298 | 0.379045 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9185 Printed all single excitations greater than 0.013025 Printed all double excitations greater than 0.199575 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 44 Number of t2 amplitudes : 1532 Total number of amplitudes in ccsd : 1576 Iter. 1: Coupled cluster RSTAR energy : -8.0340017445746241 Iter. 1: Coupled cluster CC3 energy : -8.0340624657822985 Iter. 2: Coupled cluster CC3 energy : -8.0340743996060926 Iter. 3: Coupled cluster CC3 energy : -8.0340815692597687 Iter. 4: Coupled cluster CC3 energy : -8.0340837055606347 Iter. 5: Coupled cluster CC3 energy : -8.0340836311917538 Iter. 6: Coupled cluster CC3 energy : -8.0340834682487223 Iter. 7: Coupled cluster CC3 energy : -8.0340834981563845 Iter. 8: Coupled cluster CC3 energy : -8.0340835213959263 Iter. 9: Coupled cluster CC3 energy : -8.0340835233060215 CC3 energy converged to within 0.10D-07 is -8.034083523306 Final 2-norm of the CC vector function: 2.09245786D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -7.9811688097 Total RSTAR energy: -8.0340017446 Total CC3 energy: -8.0340835233 +--------------------------------------------+ ! 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: 1576 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= 0.237038 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1179878344 3.2106122948 2 0.2224298995 6.0526254545 3 0.2369290066 6.4471662295 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -7.916095688875203 @@ 1 2 -7.811653623828548 @@ 1 3 -7.797154516689688 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.2106 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.2060 % Double Excitation Contribution : 10.7940 % ||T1||/||T2|| : 2.8748 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 23 | | 0.886069 | | 1 1 | 2 2 | 24 | | -0.220218 | | 1 1 | 3 2 | 25 | | 0.216355 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 2 | 23 23 | 276 | 0.125955 | | 1 1 1 1 | 2 1 2 2 | 24 23 | 299 | -0.167982 | | 1 1 1 1 | 4 1 2 2 | 26 23 | 348 | 0.143474 | | 1 1 1 1 | 6 1 2 2 | 28 23 | 401 | -0.070976 | | 1 1 1 1 | 9 1 2 2 | 31 23 | 488 | 0.147015 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9858 Printed all single excitations greater than 0.188898 Printed all double excitations greater than 0.065708 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.0526 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.8755 % Double Excitation Contribution : 9.1245 % ||T1||/||T2|| : 3.1559 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 2 | 24 | | 0.772031 | | 1 1 | 3 2 | 25 | | 0.548454 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 24 23 | 299 | 0.088404 | | 1 1 1 1 | 3 1 2 2 | 25 23 | 323 | 0.068153 | | 1 1 1 1 | 2 2 2 2 | 24 24 | 300 | -0.117154 | | 1 1 1 1 | 3 2 2 2 | 25 24 | 324 | -0.118562 | | 1 1 1 1 | 4 2 2 2 | 26 24 | 349 | 0.091218 | | 1 1 1 1 | 6 2 2 2 | 28 24 | 402 | -0.062203 | | 1 1 1 1 | 9 2 2 2 | 31 24 | 489 | 0.117862 | | 1 1 1 1 | 4 3 2 2 | 26 25 | 350 | 0.064222 | | 1 1 1 1 | 9 3 2 2 | 31 25 | 490 | 0.088358 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9875 Printed all single excitations greater than 0.190657 Printed all double excitations greater than 0.060414 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 6.4472 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.7249 % Double Excitation Contribution : 9.2751 % ||T1||/||T2|| : 3.1276 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 23 | | -0.324291 | | 1 1 | 2 2 | 24 | | -0.489788 | | 1 1 | 3 2 | 25 | | 0.731993 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 2 2 | 25 23 | 323 | 0.120825 | | 1 1 1 1 | 2 2 2 2 | 24 24 | 300 | 0.075411 | | 1 1 1 1 | 3 2 2 2 | 25 24 | 324 | -0.095269 | | 1 1 1 1 | 4 2 2 2 | 26 24 | 349 | -0.089152 | | 1 1 1 1 | 9 2 2 2 | 31 24 | 489 | -0.085090 | | 1 1 1 1 | 4 3 2 2 | 26 25 | 350 | 0.103734 | | 1 1 1 1 | 9 3 2 2 | 31 25 | 490 | 0.125370 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9757 Printed all single excitations greater than 0.190499 Printed all double excitations greater than 0.060910 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= 0.236929 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.117988 3.210612 2 0.222430 6.052625 3 0.236929 6.447166 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 -7.797154513319203 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.2106 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.2060 % Double Excitation Contribution : 10.7940 % ||T1||/||T2|| : 2.8748 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 23 | | 0.886069 | | 1 1 | 2 2 | 24 | | -0.220218 | | 1 1 | 3 2 | 25 | | 0.216355 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 2 | 23 23 | 276 | 0.125955 | | 1 1 1 1 | 2 1 2 2 | 24 23 | 299 | -0.167982 | | 1 1 1 1 | 4 1 2 2 | 26 23 | 348 | 0.143474 | | 1 1 1 1 | 6 1 2 2 | 28 23 | 401 | -0.070976 | | 1 1 1 1 | 9 1 2 2 | 31 23 | 488 | 0.147015 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9858 Printed all single excitations greater than 0.188898 Printed all double excitations greater than 0.065708 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.0526 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.8755 % Double Excitation Contribution : 9.1245 % ||T1||/||T2|| : 3.1559 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 2 | 24 | | 0.772031 | | 1 1 | 3 2 | 25 | | 0.548454 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 24 23 | 299 | 0.088404 | | 1 1 1 1 | 3 1 2 2 | 25 23 | 323 | 0.068153 | | 1 1 1 1 | 2 2 2 2 | 24 24 | 300 | -0.117154 | | 1 1 1 1 | 3 2 2 2 | 25 24 | 324 | -0.118562 | | 1 1 1 1 | 4 2 2 2 | 26 24 | 349 | 0.091218 | | 1 1 1 1 | 6 2 2 2 | 28 24 | 402 | -0.062203 | | 1 1 1 1 | 9 2 2 2 | 31 24 | 489 | 0.117862 | | 1 1 1 1 | 4 3 2 2 | 26 25 | 350 | 0.064222 | | 1 1 1 1 | 9 3 2 2 | 31 25 | 490 | 0.088358 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9875 Printed all single excitations greater than 0.190657 Printed all double excitations greater than 0.060414 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 6.4472 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.7249 % Double Excitation Contribution : 9.2751 % ||T1||/||T2|| : 3.1276 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 23 | | -0.324291 | | 1 1 | 2 2 | 24 | | -0.489788 | | 1 1 | 3 2 | 25 | | 0.731993 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 2 2 | 25 23 | 323 | 0.120825 | | 1 1 1 1 | 2 2 2 2 | 24 24 | 300 | 0.075411 | | 1 1 1 1 | 3 2 2 2 | 25 24 | 324 | -0.095269 | | 1 1 1 1 | 4 2 2 2 | 26 24 | 349 | -0.089152 | | 1 1 1 1 | 9 2 2 2 | 31 24 | 489 | -0.085090 | | 1 1 1 1 | 4 3 2 2 | 26 25 | 350 | 0.103734 | | 1 1 1 1 | 9 3 2 2 | 31 25 | 490 | 0.125370 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9757 Printed all single excitations greater than 0.190499 Printed all double excitations greater than 0.060910 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= 0.222430 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.117989 3.210635 2 0.222430 6.052628 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 -7.811653529593655 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.2106 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.2060 % Double Excitation Contribution : 10.7940 % ||T1||/||T2|| : 2.8748 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 23 | | 0.886069 | | 1 1 | 2 2 | 24 | | -0.220218 | | 1 1 | 3 2 | 25 | | 0.216356 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 2 | 23 23 | 276 | 0.125955 | | 1 1 1 1 | 2 1 2 2 | 24 23 | 299 | -0.167982 | | 1 1 1 1 | 4 1 2 2 | 26 23 | 348 | 0.143474 | | 1 1 1 1 | 6 1 2 2 | 28 23 | 401 | -0.070976 | | 1 1 1 1 | 9 1 2 2 | 31 23 | 488 | 0.147015 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9858 Printed all single excitations greater than 0.188898 Printed all double excitations greater than 0.065708 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.0526 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.8755 % Double Excitation Contribution : 9.1245 % ||T1||/||T2|| : 3.1559 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 2 | 24 | | 0.772031 | | 1 1 | 3 2 | 25 | | 0.548454 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 24 23 | 299 | 0.088404 | | 1 1 1 1 | 3 1 2 2 | 25 23 | 323 | 0.068153 | | 1 1 1 1 | 2 2 2 2 | 24 24 | 300 | -0.117154 | | 1 1 1 1 | 3 2 2 2 | 25 24 | 324 | -0.118562 | | 1 1 1 1 | 4 2 2 2 | 26 24 | 349 | 0.091218 | | 1 1 1 1 | 6 2 2 2 | 28 24 | 402 | -0.062203 | | 1 1 1 1 | 9 2 2 2 | 31 24 | 489 | 0.117862 | | 1 1 1 1 | 4 3 2 2 | 26 25 | 350 | 0.064222 | | 1 1 1 1 | 9 3 2 2 | 31 25 | 490 | 0.088358 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9875 Printed all single excitations greater than 0.190657 Printed all double excitations greater than 0.060414 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.117989 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.117994 3.210790 Converged root to diff. -0.000006 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -7.916089155878333 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.2108 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.2060 % Double Excitation Contribution : 10.7940 % ||T1||/||T2|| : 2.8748 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 23 | | 0.886069 | | 1 1 | 2 2 | 24 | | -0.220218 | | 1 1 | 3 2 | 25 | | 0.216356 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 2 | 23 23 | 276 | 0.125955 | | 1 1 1 1 | 2 1 2 2 | 24 23 | 299 | -0.167982 | | 1 1 1 1 | 4 1 2 2 | 26 23 | 348 | 0.143474 | | 1 1 1 1 | 6 1 2 2 | 28 23 | 401 | -0.070976 | | 1 1 1 1 | 9 1 2 2 | 31 23 | 488 | 0.147015 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9858 Printed all single excitations greater than 0.188898 Printed all double excitations greater than 0.065708 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 3108 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= 0.230634 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1031120220 2.8058208468 2 0.2000881993 5.4446768668 3 0.2306020909 6.2750020962 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -7.930971501324254 @@ 1 2 -7.833995324015977 @@ 1 3 -7.803481432367194 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.8058 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5761 % Double Excitation Contribution (+/-): 0.0059 % / 1.4180 % ||T1||/||T2|| : 8.3204 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 23 | | 0.876891 | | 1 1 | 2 2 | 24 | | -0.346368 | | 1 1 | 4 2 | 26 | | 0.235549 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 24 23 | (-) 299 | -0.042448 | | 1 1 1 1 | 3 1 2 2 | 25 23 | (-) 323 | -0.026504 | | 1 1 1 1 | 4 1 2 2 | 26 23 | (-) 348 | 0.050105 | | 1 1 1 1 | 6 1 2 2 | 28 23 | (-) 401 | -0.028107 | | 1 1 1 1 | 9 1 2 2 | 31 23 | (-) 488 | 0.067830 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9771 Printed all single excitations greater than 0.198571 Printed all double excitations greater than 0.023866 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.4447 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2290 % Double Excitation Contribution (+/-): 0.0018 % / 1.7692 % ||T1||/||T2|| : 7.4474 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 23 | | 0.248023 | | 1 1 | 2 2 | 24 | | 0.726642 | | 1 1 | 3 2 | 25 | | 0.539031 | | 1 1 | 4 2 | 26 | | -0.228233 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 24 23 | (-) 299 | -0.067741 | | 1 1 1 1 | 3 1 2 2 | 25 23 | (-) 323 | -0.040888 | | 1 1 1 1 | 4 1 2 2 | 26 23 | (-) 348 | 0.034666 | | 1 1 1 1 | 9 1 2 2 | 31 23 | (-) 488 | 0.030636 | | 1 1 1 1 | 4 2 2 2 | 26 24 | (-) 349 | 0.026858 | | 1 1 1 1 | 9 2 2 2 | 31 24 | (-) 489 | 0.049188 | | 1 1 1 1 | 4 3 2 2 | 26 25 | (-) 350 | 0.030109 | | 1 1 1 1 | 9 3 2 2 | 31 25 | (-) 490 | 0.041022 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9728 Printed all single excitations greater than 0.198221 Printed all double excitations greater than 0.026616 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 6.2750 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8181 % Double Excitation Contribution (+/-): 0.0024 % / 2.1794 % ||T1||/||T2|| : 6.6957 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 23 | | -0.349943 | | 1 1 | 2 2 | 24 | | -0.205095 | | 1 1 | 3 2 | 25 | | 0.672111 | | 1 1 | 4 2 | 26 | | 0.539565 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 24 23 | (-) 299 | 0.044924 | | 1 1 1 1 | 3 1 2 2 | 25 23 | (-) 323 | -0.036460 | | 1 1 1 1 | 4 1 2 2 | 26 23 | (-) 348 | -0.059007 | | 1 1 1 1 | 9 1 2 2 | 31 23 | (-) 488 | -0.037435 | | 1 1 1 1 | 3 2 2 2 | 25 24 | (-) 324 | 0.052904 | | 1 1 1 1 | 4 3 2 2 | 26 25 | (-) 350 | 0.053322 | | 1 1 1 1 | 9 3 2 2 | 31 25 | (-) 490 | 0.053938 | | 1 1 1 1 | 9 4 2 2 | 31 26 | (-) 491 | 0.031143 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9618 Printed all single excitations greater than 0.197806 Printed all double excitations greater than 0.029542 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= 0.230602 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.103112 2.805821 2 0.200088 5.444677 3 0.230602 6.275002 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 -7.803481432700019 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.8058 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5761 % Double Excitation Contribution (+/-): 0.0059 % / 1.4180 % ||T1||/||T2|| : 8.3204 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 23 | | 0.876891 | | 1 1 | 2 2 | 24 | | -0.346368 | | 1 1 | 4 2 | 26 | | 0.235549 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 24 23 | (-) 299 | -0.042448 | | 1 1 1 1 | 3 1 2 2 | 25 23 | (-) 323 | -0.026504 | | 1 1 1 1 | 4 1 2 2 | 26 23 | (-) 348 | 0.050105 | | 1 1 1 1 | 6 1 2 2 | 28 23 | (-) 401 | -0.028107 | | 1 1 1 1 | 9 1 2 2 | 31 23 | (-) 488 | 0.067830 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9771 Printed all single excitations greater than 0.198571 Printed all double excitations greater than 0.023866 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.4447 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2290 % Double Excitation Contribution (+/-): 0.0018 % / 1.7692 % ||T1||/||T2|| : 7.4474 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 23 | | 0.248023 | | 1 1 | 2 2 | 24 | | 0.726642 | | 1 1 | 3 2 | 25 | | 0.539031 | | 1 1 | 4 2 | 26 | | -0.228233 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 24 23 | (-) 299 | -0.067741 | | 1 1 1 1 | 3 1 2 2 | 25 23 | (-) 323 | -0.040888 | | 1 1 1 1 | 4 1 2 2 | 26 23 | (-) 348 | 0.034666 | | 1 1 1 1 | 9 1 2 2 | 31 23 | (-) 488 | 0.030636 | | 1 1 1 1 | 4 2 2 2 | 26 24 | (-) 349 | 0.026858 | | 1 1 1 1 | 9 2 2 2 | 31 24 | (-) 489 | 0.049188 | | 1 1 1 1 | 4 3 2 2 | 26 25 | (-) 350 | 0.030109 | | 1 1 1 1 | 9 3 2 2 | 31 25 | (-) 490 | 0.041022 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9728 Printed all single excitations greater than 0.198221 Printed all double excitations greater than 0.026616 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 6.2750 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8181 % Double Excitation Contribution (+/-): 0.0024 % / 2.1794 % ||T1||/||T2|| : 6.6957 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 23 | | -0.349943 | | 1 1 | 2 2 | 24 | | -0.205095 | | 1 1 | 3 2 | 25 | | 0.672111 | | 1 1 | 4 2 | 26 | | 0.539565 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 24 23 | (-) 299 | 0.044924 | | 1 1 1 1 | 3 1 2 2 | 25 23 | (-) 323 | -0.036460 | | 1 1 1 1 | 4 1 2 2 | 26 23 | (-) 348 | -0.059007 | | 1 1 1 1 | 9 1 2 2 | 31 23 | (-) 488 | -0.037435 | | 1 1 1 1 | 3 2 2 2 | 25 24 | (-) 324 | 0.052904 | | 1 1 1 1 | 4 3 2 2 | 26 25 | (-) 350 | 0.053322 | | 1 1 1 1 | 9 3 2 2 | 31 25 | (-) 490 | 0.053938 | | 1 1 1 1 | 9 4 2 2 | 31 26 | (-) 491 | 0.031143 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9618 Printed all single excitations greater than 0.197806 Printed all double excitations greater than 0.029542 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= 0.200088 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.103112 2.805814 2 0.200088 5.444666 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 -7.833995707643548 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.8058 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5761 % Double Excitation Contribution (+/-): 0.0059 % / 1.4180 % ||T1||/||T2|| : 8.3204 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 23 | | 0.876891 | | 1 1 | 2 2 | 24 | | -0.346368 | | 1 1 | 4 2 | 26 | | 0.235549 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 24 23 | (-) 299 | -0.042448 | | 1 1 1 1 | 3 1 2 2 | 25 23 | (-) 323 | -0.026504 | | 1 1 1 1 | 4 1 2 2 | 26 23 | (-) 348 | 0.050105 | | 1 1 1 1 | 6 1 2 2 | 28 23 | (-) 401 | -0.028107 | | 1 1 1 1 | 9 1 2 2 | 31 23 | (-) 488 | 0.067830 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9771 Printed all single excitations greater than 0.198571 Printed all double excitations greater than 0.023866 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.4447 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2290 % Double Excitation Contribution (+/-): 0.0018 % / 1.7692 % ||T1||/||T2|| : 7.4474 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 23 | | 0.248023 | | 1 1 | 2 2 | 24 | | 0.726642 | | 1 1 | 3 2 | 25 | | 0.539031 | | 1 1 | 4 2 | 26 | | -0.228234 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 24 23 | (-) 299 | -0.067741 | | 1 1 1 1 | 3 1 2 2 | 25 23 | (-) 323 | -0.040888 | | 1 1 1 1 | 4 1 2 2 | 26 23 | (-) 348 | 0.034666 | | 1 1 1 1 | 9 1 2 2 | 31 23 | (-) 488 | 0.030635 | | 1 1 1 1 | 4 2 2 2 | 26 24 | (-) 349 | 0.026858 | | 1 1 1 1 | 9 2 2 2 | 31 24 | (-) 489 | 0.049188 | | 1 1 1 1 | 4 3 2 2 | 26 25 | (-) 350 | 0.030109 | | 1 1 1 1 | 9 3 2 2 | 31 25 | (-) 490 | 0.041022 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9728 Printed all single excitations greater than 0.198221 Printed all double excitations greater than 0.026616 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.103112 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.103111 2.805792 Converged root to diff. 0.000001 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -7.930972573792383 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.8058 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5761 % Double Excitation Contribution (+/-): 0.0059 % / 1.4180 % ||T1||/||T2|| : 8.3204 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 23 | | 0.876891 | | 1 1 | 2 2 | 24 | | -0.346368 | | 1 1 | 4 2 | 26 | | 0.235549 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 24 23 | (-) 299 | -0.042448 | | 1 1 1 1 | 3 1 2 2 | 25 23 | (-) 323 | -0.026504 | | 1 1 1 1 | 4 1 2 2 | 26 23 | (-) 348 | 0.050105 | | 1 1 1 1 | 6 1 2 2 | 28 23 | (-) 401 | -0.028107 | | 1 1 1 1 | 9 1 2 2 | 31 23 | (-) 488 | 0.067830 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9771 Printed all single excitations greater than 0.198571 Printed all double excitations greater than 0.023866 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1166 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= 0.319597 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1548767330 4.2144102882 2 0.2414671032 6.5706541196 3 0.3195732160 8.6960295629 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -7.879206790257810 @@ 2 2 -7.792616420092923 @@ 2 3 -7.714510307338446 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.2144 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 88.8844 % Double Excitation Contribution : 11.1156 % ||T1||/||T2|| : 2.8278 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 12 | | 0.809656 | | 2 1 | 2 2 | 13 | | 0.453612 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 2 1 2 | 1 24 | 507 | 0.119872 | | 2 1 1 1 | 2 2 1 2 | 2 24 | 508 | -0.128961 | | 2 1 1 1 | 4 2 1 2 | 4 24 | 510 | 0.123192 | | 2 1 1 1 | 9 2 1 2 | 9 24 | 515 | 0.138854 | | 2 1 1 1 | 1 4 1 2 | 1 26 | 551 | 0.074095 | | 2 1 1 1 | 2 4 1 2 | 2 26 | 552 | -0.073458 | | 2 1 1 1 | 4 4 1 2 | 4 26 | 554 | 0.083149 | | 2 1 1 1 | 9 4 1 2 | 9 26 | 559 | 0.079877 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9752 Printed all single excitations greater than 0.188557 Printed all double excitations greater than 0.066680 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.5707 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.8808 % Double Excitation Contribution : 10.1192 % ||T1||/||T2|| : 2.9803 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 12 | | -0.485745 | | 2 1 | 2 2 | 13 | | 0.790905 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 2 1 2 | 2 24 | 508 | 0.077249 | | 2 1 1 1 | 9 2 1 2 | 9 24 | 515 | -0.079554 | | 2 1 1 1 | 1 4 1 2 | 1 26 | 551 | 0.114956 | | 2 1 1 1 | 2 4 1 2 | 2 26 | 552 | -0.121118 | | 2 1 1 1 | 4 4 1 2 | 4 26 | 554 | 0.123914 | | 2 1 1 1 | 9 4 1 2 | 9 26 | 559 | 0.135767 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9672 Printed all single excitations greater than 0.189611 Printed all double excitations greater than 0.063621 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.6960 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.7819 % Double Excitation Contribution : 10.2181 % ||T1||/||T2|| : 2.9642 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 3 2 | 14 | | 0.930370 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 6 1 2 | 1 28 | 595 | 0.121000 | | 2 1 1 1 | 2 6 1 2 | 2 28 | 596 | -0.141884 | | 2 1 1 1 | 4 6 1 2 | 4 28 | 598 | 0.135672 | | 2 1 1 1 | 6 6 1 2 | 6 28 | 600 | -0.087212 | | 2 1 1 1 | 9 6 1 2 | 9 28 | 603 | 0.157589 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9753 Printed all single excitations greater than 0.189507 Printed all double excitations greater than 0.063932 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= 0.319573 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.154877 4.214410 2 0.241467 6.570654 3 0.319573 8.696030 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 -7.714510306895686 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.2144 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 88.8844 % Double Excitation Contribution : 11.1156 % ||T1||/||T2|| : 2.8278 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 12 | | 0.809656 | | 2 1 | 2 2 | 13 | | 0.453612 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 2 1 2 | 1 24 | 507 | 0.119872 | | 2 1 1 1 | 2 2 1 2 | 2 24 | 508 | -0.128961 | | 2 1 1 1 | 4 2 1 2 | 4 24 | 510 | 0.123192 | | 2 1 1 1 | 9 2 1 2 | 9 24 | 515 | 0.138854 | | 2 1 1 1 | 1 4 1 2 | 1 26 | 551 | 0.074095 | | 2 1 1 1 | 2 4 1 2 | 2 26 | 552 | -0.073458 | | 2 1 1 1 | 4 4 1 2 | 4 26 | 554 | 0.083149 | | 2 1 1 1 | 9 4 1 2 | 9 26 | 559 | 0.079877 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9752 Printed all single excitations greater than 0.188557 Printed all double excitations greater than 0.066680 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.5707 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.8808 % Double Excitation Contribution : 10.1192 % ||T1||/||T2|| : 2.9803 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 12 | | -0.485745 | | 2 1 | 2 2 | 13 | | 0.790905 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 2 1 2 | 2 24 | 508 | 0.077249 | | 2 1 1 1 | 9 2 1 2 | 9 24 | 515 | -0.079554 | | 2 1 1 1 | 1 4 1 2 | 1 26 | 551 | 0.114956 | | 2 1 1 1 | 2 4 1 2 | 2 26 | 552 | -0.121118 | | 2 1 1 1 | 4 4 1 2 | 4 26 | 554 | 0.123914 | | 2 1 1 1 | 9 4 1 2 | 9 26 | 559 | 0.135767 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9672 Printed all single excitations greater than 0.189611 Printed all double excitations greater than 0.063621 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.6960 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.7819 % Double Excitation Contribution : 10.2181 % ||T1||/||T2|| : 2.9642 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 3 2 | 14 | | 0.930370 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 6 1 2 | 1 28 | 595 | 0.121000 | | 2 1 1 1 | 2 6 1 2 | 2 28 | 596 | -0.141884 | | 2 1 1 1 | 4 6 1 2 | 4 28 | 598 | 0.135672 | | 2 1 1 1 | 6 6 1 2 | 6 28 | 600 | -0.087212 | | 2 1 1 1 | 9 6 1 2 | 9 28 | 603 | 0.157589 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9753 Printed all single excitations greater than 0.189507 Printed all double excitations greater than 0.063932 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= 0.241467 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.154880 4.214498 2 0.241470 6.570722 Converged root to diff. -0.000002 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -7.792613923250837 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.2145 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 88.8845 % Double Excitation Contribution : 11.1155 % ||T1||/||T2|| : 2.8278 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 12 | | 0.809667 | | 2 1 | 2 2 | 13 | | 0.453595 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 2 1 2 | 1 24 | 507 | 0.119874 | | 2 1 1 1 | 2 2 1 2 | 2 24 | 508 | -0.128962 | | 2 1 1 1 | 4 2 1 2 | 4 24 | 510 | 0.123193 | | 2 1 1 1 | 9 2 1 2 | 9 24 | 515 | 0.138856 | | 2 1 1 1 | 1 4 1 2 | 1 26 | 551 | 0.074093 | | 2 1 1 1 | 2 4 1 2 | 2 26 | 552 | -0.073456 | | 2 1 1 1 | 4 4 1 2 | 4 26 | 554 | 0.083146 | | 2 1 1 1 | 9 4 1 2 | 9 26 | 559 | 0.079874 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9752 Printed all single excitations greater than 0.188557 Printed all double excitations greater than 0.066680 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.5707 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.8807 % Double Excitation Contribution : 10.1193 % ||T1||/||T2|| : 2.9803 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 12 | | -0.485728 | | 2 1 | 2 2 | 13 | | 0.790914 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 2 1 2 | 2 24 | 508 | 0.077246 | | 2 1 1 1 | 9 2 1 2 | 9 24 | 515 | -0.079551 | | 2 1 1 1 | 1 4 1 2 | 1 26 | 551 | 0.114957 | | 2 1 1 1 | 2 4 1 2 | 2 26 | 552 | -0.121119 | | 2 1 1 1 | 4 4 1 2 | 4 26 | 554 | 0.123916 | | 2 1 1 1 | 9 4 1 2 | 9 26 | 559 | 0.135769 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9672 Printed all single excitations greater than 0.189611 Printed all double excitations greater than 0.063622 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.154880 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.154883 4.214592 Converged root to diff. -0.000003 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 1 -7.879200101616175 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.2146 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 88.8845 % Double Excitation Contribution : 11.1155 % ||T1||/||T2|| : 2.8278 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 12 | | 0.809667 | | 2 1 | 2 2 | 13 | | 0.453595 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 2 1 2 | 1 24 | 507 | 0.119874 | | 2 1 1 1 | 2 2 1 2 | 2 24 | 508 | -0.128962 | | 2 1 1 1 | 4 2 1 2 | 4 24 | 510 | 0.123193 | | 2 1 1 1 | 9 2 1 2 | 9 24 | 515 | 0.138856 | | 2 1 1 1 | 1 4 1 2 | 1 26 | 551 | 0.074093 | | 2 1 1 1 | 2 4 1 2 | 2 26 | 552 | -0.073456 | | 2 1 1 1 | 4 4 1 2 | 4 26 | 554 | 0.083146 | | 2 1 1 1 | 9 4 1 2 | 9 26 | 559 | 0.079874 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9752 Printed all single excitations greater than 0.188557 Printed all double excitations greater than 0.066680 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 2310 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= 0.297411 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1444193859 3.9298513960 2 0.2380183181 6.4768079021 3 0.2973849781 8.0922568978 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -7.889664137447886 @@ 2 2 -7.796065205233083 @@ 2 3 -7.736698545188550 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.9299 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8165 % Double Excitation Contribution (+/-): 0.0053 % / 2.1782 % ||T1||/||T2|| : 6.6932 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 12 | | 0.799692 | | 2 1 | 2 2 | 13 | | 0.508991 | | 2 1 | 3 2 | 14 | | 0.255191 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 2 1 2 | 1 24 | (-) 507 | -0.052061 | | 2 1 1 1 | 2 2 1 2 | 2 24 | (-) 508 | 0.057660 | | 2 1 1 1 | 4 2 1 2 | 4 24 | (-) 510 | -0.052983 | | 2 1 1 1 | 9 2 1 2 | 9 24 | (-) 515 | -0.063922 | | 2 1 1 1 | 1 4 1 2 | 1 26 | (-) 551 | -0.031582 | | 2 1 1 1 | 2 4 1 2 | 2 26 | (-) 552 | 0.033481 | | 2 1 1 1 | 4 4 1 2 | 4 26 | (-) 554 | -0.034741 | | 2 1 1 1 | 9 4 1 2 | 9 26 | (-) 559 | -0.038431 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9907 Printed all single excitations greater than 0.197804 Printed all double excitations greater than 0.029553 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.4768 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.5090 % Double Excitation Contribution (+/-): 0.0039 % / 2.4871 % ||T1||/||T2|| : 6.2566 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 12 | | -0.566034 | | 2 1 | 2 2 | 13 | | 0.764609 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 2 1 2 | 1 24 | (-) 507 | 0.039689 | | 2 1 1 1 | 2 2 1 2 | 2 24 | (-) 508 | -0.046097 | | 2 1 1 1 | 4 2 1 2 | 4 24 | (-) 510 | 0.038214 | | 2 1 1 1 | 9 2 1 2 | 9 24 | (-) 515 | 0.050289 | | 2 1 1 1 | 1 4 1 2 | 1 26 | (-) 551 | -0.051801 | | 2 1 1 1 | 2 4 1 2 | 2 26 | (-) 552 | 0.056648 | | 2 1 1 1 | 4 4 1 2 | 4 26 | (-) 554 | -0.051602 | | 2 1 1 1 | 9 4 1 2 | 9 26 | (-) 559 | -0.060634 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9617 Printed all single excitations greater than 0.197493 Printed all double excitations greater than 0.031566 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.0923 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7980 % Double Excitation Contribution (+/-): 0.0032 % / 2.1989 % ||T1||/||T2|| : 6.6643 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 2 2 | 13 | | -0.280878 | | 2 1 | 3 2 | 14 | | 0.930396 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 9 4 1 2 | 9 26 | (-) 559 | 0.031388 | | 2 1 1 1 | 1 6 1 2 | 1 28 | (-) 595 | -0.062968 | | 2 1 1 1 | 2 6 1 2 | 2 28 | (-) 596 | 0.063158 | | 2 1 1 1 | 4 6 1 2 | 4 28 | (-) 598 | -0.055092 | | 2 1 1 1 | 9 6 1 2 | 9 28 | (-) 603 | -0.065073 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9802 Printed all single excitations greater than 0.197786 Printed all double excitations greater than 0.029679 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= 0.297385 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.144419 3.929851 2 0.238018 6.476808 3 0.297385 8.092257 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 -7.736698545533429 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.9299 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8165 % Double Excitation Contribution (+/-): 0.0053 % / 2.1782 % ||T1||/||T2|| : 6.6932 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 12 | | 0.799692 | | 2 1 | 2 2 | 13 | | 0.508991 | | 2 1 | 3 2 | 14 | | 0.255191 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 2 1 2 | 1 24 | (-) 507 | -0.052061 | | 2 1 1 1 | 2 2 1 2 | 2 24 | (-) 508 | 0.057660 | | 2 1 1 1 | 4 2 1 2 | 4 24 | (-) 510 | -0.052983 | | 2 1 1 1 | 9 2 1 2 | 9 24 | (-) 515 | -0.063922 | | 2 1 1 1 | 1 4 1 2 | 1 26 | (-) 551 | -0.031582 | | 2 1 1 1 | 2 4 1 2 | 2 26 | (-) 552 | 0.033481 | | 2 1 1 1 | 4 4 1 2 | 4 26 | (-) 554 | -0.034741 | | 2 1 1 1 | 9 4 1 2 | 9 26 | (-) 559 | -0.038431 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9907 Printed all single excitations greater than 0.197804 Printed all double excitations greater than 0.029553 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.4768 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.5090 % Double Excitation Contribution (+/-): 0.0039 % / 2.4871 % ||T1||/||T2|| : 6.2566 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 12 | | -0.566034 | | 2 1 | 2 2 | 13 | | 0.764609 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 2 1 2 | 1 24 | (-) 507 | 0.039689 | | 2 1 1 1 | 2 2 1 2 | 2 24 | (-) 508 | -0.046097 | | 2 1 1 1 | 4 2 1 2 | 4 24 | (-) 510 | 0.038214 | | 2 1 1 1 | 9 2 1 2 | 9 24 | (-) 515 | 0.050289 | | 2 1 1 1 | 1 4 1 2 | 1 26 | (-) 551 | -0.051801 | | 2 1 1 1 | 2 4 1 2 | 2 26 | (-) 552 | 0.056648 | | 2 1 1 1 | 4 4 1 2 | 4 26 | (-) 554 | -0.051602 | | 2 1 1 1 | 9 4 1 2 | 9 26 | (-) 559 | -0.060634 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9617 Printed all single excitations greater than 0.197493 Printed all double excitations greater than 0.031566 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.0923 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7980 % Double Excitation Contribution (+/-): 0.0032 % / 2.1989 % ||T1||/||T2|| : 6.6643 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 2 2 | 13 | | -0.280878 | | 2 1 | 3 2 | 14 | | 0.930396 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 9 4 1 2 | 9 26 | (-) 559 | 0.031388 | | 2 1 1 1 | 1 6 1 2 | 1 28 | (-) 595 | -0.062968 | | 2 1 1 1 | 2 6 1 2 | 2 28 | (-) 596 | 0.063158 | | 2 1 1 1 | 4 6 1 2 | 4 28 | (-) 598 | -0.055092 | | 2 1 1 1 | 9 6 1 2 | 9 28 | (-) 603 | -0.065073 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9802 Printed all single excitations greater than 0.197786 Printed all double excitations greater than 0.029679 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= 0.238018 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.144419 3.929842 2 0.238018 6.476791 Converged root to diff. 0.000001 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -7.796065814997866 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.9298 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8165 % Double Excitation Contribution (+/-): 0.0053 % / 2.1782 % ||T1||/||T2|| : 6.6932 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 12 | | 0.799695 | | 2 1 | 2 2 | 13 | | 0.508987 | | 2 1 | 3 2 | 14 | | 0.255190 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 2 1 2 | 1 24 | (-) 507 | -0.052061 | | 2 1 1 1 | 2 2 1 2 | 2 24 | (-) 508 | 0.057660 | | 2 1 1 1 | 4 2 1 2 | 4 24 | (-) 510 | -0.052983 | | 2 1 1 1 | 9 2 1 2 | 9 24 | (-) 515 | -0.063922 | | 2 1 1 1 | 1 4 1 2 | 1 26 | (-) 551 | -0.031581 | | 2 1 1 1 | 2 4 1 2 | 2 26 | (-) 552 | 0.033481 | | 2 1 1 1 | 4 4 1 2 | 4 26 | (-) 554 | -0.034741 | | 2 1 1 1 | 9 4 1 2 | 9 26 | (-) 559 | -0.038431 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9907 Printed all single excitations greater than 0.197804 Printed all double excitations greater than 0.029553 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.4768 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.5090 % Double Excitation Contribution (+/-): 0.0039 % / 2.4871 % ||T1||/||T2|| : 6.2566 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 12 | | -0.566029 | | 2 1 | 2 2 | 13 | | 0.764612 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 2 1 2 | 1 24 | (-) 507 | 0.039689 | | 2 1 1 1 | 2 2 1 2 | 2 24 | (-) 508 | -0.046097 | | 2 1 1 1 | 4 2 1 2 | 4 24 | (-) 510 | 0.038214 | | 2 1 1 1 | 9 2 1 2 | 9 24 | (-) 515 | 0.050288 | | 2 1 1 1 | 1 4 1 2 | 1 26 | (-) 551 | -0.051801 | | 2 1 1 1 | 2 4 1 2 | 2 26 | (-) 552 | 0.056648 | | 2 1 1 1 | 4 4 1 2 | 4 26 | (-) 554 | -0.051602 | | 2 1 1 1 | 9 4 1 2 | 9 26 | (-) 559 | -0.060634 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9617 Printed all single excitations greater than 0.197493 Printed all double excitations greater than 0.031566 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.144419 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.144418 3.929827 Converged root to diff. 0.000001 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 1 -7.889665028506188 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.9298 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8165 % Double Excitation Contribution (+/-): 0.0053 % / 2.1782 % ||T1||/||T2|| : 6.6932 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 12 | | 0.799695 | | 2 1 | 2 2 | 13 | | 0.508987 | | 2 1 | 3 2 | 14 | | 0.255190 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 2 1 2 | 1 24 | (-) 507 | -0.052061 | | 2 1 1 1 | 2 2 1 2 | 2 24 | (-) 508 | 0.057660 | | 2 1 1 1 | 4 2 1 2 | 4 24 | (-) 510 | -0.052983 | | 2 1 1 1 | 9 2 1 2 | 9 24 | (-) 515 | -0.063922 | | 2 1 1 1 | 1 4 1 2 | 1 26 | (-) 551 | -0.031581 | | 2 1 1 1 | 2 4 1 2 | 2 26 | (-) 552 | 0.033481 | | 2 1 1 1 | 4 4 1 2 | 4 26 | (-) 554 | -0.034741 | | 2 1 1 1 | 9 4 1 2 | 9 26 | (-) 559 | -0.038431 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9907 Printed all single excitations greater than 0.197804 Printed all double excitations greater than 0.029553 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1166 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= 0.319597 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1548767330 4.2144102882 2 0.2414671032 6.5706541196 3 0.3195732160 8.6960295629 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -7.879206790257811 @@ 3 2 -7.792616420092924 @@ 3 3 -7.714510307338447 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.2144 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 88.8844 % Double Excitation Contribution : 11.1156 % ||T1||/||T2|| : 2.8278 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 12 | | 0.809656 | | 3 1 | 2 2 | 13 | | 0.453612 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 2 1 2 | 1 24 | 507 | 0.119872 | | 3 1 1 1 | 2 2 1 2 | 2 24 | 508 | -0.128961 | | 3 1 1 1 | 4 2 1 2 | 4 24 | 510 | 0.123192 | | 3 1 1 1 | 9 2 1 2 | 9 24 | 515 | 0.138854 | | 3 1 1 1 | 1 4 1 2 | 1 26 | 551 | 0.074095 | | 3 1 1 1 | 2 4 1 2 | 2 26 | 552 | -0.073458 | | 3 1 1 1 | 4 4 1 2 | 4 26 | 554 | 0.083149 | | 3 1 1 1 | 9 4 1 2 | 9 26 | 559 | 0.079877 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9752 Printed all single excitations greater than 0.188557 Printed all double excitations greater than 0.066680 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.5707 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.8808 % Double Excitation Contribution : 10.1192 % ||T1||/||T2|| : 2.9803 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 12 | | -0.485745 | | 3 1 | 2 2 | 13 | | 0.790905 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 2 1 2 | 2 24 | 508 | 0.077249 | | 3 1 1 1 | 9 2 1 2 | 9 24 | 515 | -0.079554 | | 3 1 1 1 | 1 4 1 2 | 1 26 | 551 | 0.114956 | | 3 1 1 1 | 2 4 1 2 | 2 26 | 552 | -0.121118 | | 3 1 1 1 | 4 4 1 2 | 4 26 | 554 | 0.123914 | | 3 1 1 1 | 9 4 1 2 | 9 26 | 559 | 0.135767 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9672 Printed all single excitations greater than 0.189611 Printed all double excitations greater than 0.063621 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.6960 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.7819 % Double Excitation Contribution : 10.2181 % ||T1||/||T2|| : 2.9642 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 3 2 | 14 | | 0.930370 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 6 1 2 | 1 28 | 595 | 0.121000 | | 3 1 1 1 | 2 6 1 2 | 2 28 | 596 | -0.141884 | | 3 1 1 1 | 4 6 1 2 | 4 28 | 598 | 0.135672 | | 3 1 1 1 | 6 6 1 2 | 6 28 | 600 | -0.087212 | | 3 1 1 1 | 9 6 1 2 | 9 28 | 603 | 0.157589 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9753 Printed all single excitations greater than 0.189507 Printed all double excitations greater than 0.063932 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= 0.319573 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.154877 4.214410 2 0.241467 6.570654 3 0.319573 8.696030 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 -7.714510306895686 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.2144 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 88.8844 % Double Excitation Contribution : 11.1156 % ||T1||/||T2|| : 2.8278 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 12 | | 0.809656 | | 3 1 | 2 2 | 13 | | 0.453612 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 2 1 2 | 1 24 | 507 | 0.119872 | | 3 1 1 1 | 2 2 1 2 | 2 24 | 508 | -0.128961 | | 3 1 1 1 | 4 2 1 2 | 4 24 | 510 | 0.123192 | | 3 1 1 1 | 9 2 1 2 | 9 24 | 515 | 0.138854 | | 3 1 1 1 | 1 4 1 2 | 1 26 | 551 | 0.074095 | | 3 1 1 1 | 2 4 1 2 | 2 26 | 552 | -0.073458 | | 3 1 1 1 | 4 4 1 2 | 4 26 | 554 | 0.083149 | | 3 1 1 1 | 9 4 1 2 | 9 26 | 559 | 0.079877 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9752 Printed all single excitations greater than 0.188557 Printed all double excitations greater than 0.066680 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.5707 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.8808 % Double Excitation Contribution : 10.1192 % ||T1||/||T2|| : 2.9803 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 12 | | -0.485745 | | 3 1 | 2 2 | 13 | | 0.790905 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 2 1 2 | 2 24 | 508 | 0.077249 | | 3 1 1 1 | 9 2 1 2 | 9 24 | 515 | -0.079554 | | 3 1 1 1 | 1 4 1 2 | 1 26 | 551 | 0.114956 | | 3 1 1 1 | 2 4 1 2 | 2 26 | 552 | -0.121118 | | 3 1 1 1 | 4 4 1 2 | 4 26 | 554 | 0.123914 | | 3 1 1 1 | 9 4 1 2 | 9 26 | 559 | 0.135767 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9672 Printed all single excitations greater than 0.189611 Printed all double excitations greater than 0.063621 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.6960 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.7819 % Double Excitation Contribution : 10.2181 % ||T1||/||T2|| : 2.9642 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 3 2 | 14 | | 0.930370 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 6 1 2 | 1 28 | 595 | 0.121000 | | 3 1 1 1 | 2 6 1 2 | 2 28 | 596 | -0.141884 | | 3 1 1 1 | 4 6 1 2 | 4 28 | 598 | 0.135672 | | 3 1 1 1 | 6 6 1 2 | 6 28 | 600 | -0.087212 | | 3 1 1 1 | 9 6 1 2 | 9 28 | 603 | 0.157589 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9753 Printed all single excitations greater than 0.189507 Printed all double excitations greater than 0.063932 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= 0.241467 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.154880 4.214498 2 0.241470 6.570722 Converged root to diff. -0.000002 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -7.792613923250839 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.2145 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 88.8845 % Double Excitation Contribution : 11.1155 % ||T1||/||T2|| : 2.8278 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 12 | | 0.809667 | | 3 1 | 2 2 | 13 | | 0.453595 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 2 1 2 | 1 24 | 507 | 0.119874 | | 3 1 1 1 | 2 2 1 2 | 2 24 | 508 | -0.128962 | | 3 1 1 1 | 4 2 1 2 | 4 24 | 510 | 0.123193 | | 3 1 1 1 | 9 2 1 2 | 9 24 | 515 | 0.138856 | | 3 1 1 1 | 1 4 1 2 | 1 26 | 551 | 0.074093 | | 3 1 1 1 | 2 4 1 2 | 2 26 | 552 | -0.073456 | | 3 1 1 1 | 4 4 1 2 | 4 26 | 554 | 0.083146 | | 3 1 1 1 | 9 4 1 2 | 9 26 | 559 | 0.079874 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9752 Printed all single excitations greater than 0.188557 Printed all double excitations greater than 0.066680 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.5707 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.8807 % Double Excitation Contribution : 10.1193 % ||T1||/||T2|| : 2.9803 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 12 | | -0.485728 | | 3 1 | 2 2 | 13 | | 0.790914 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 2 1 2 | 2 24 | 508 | 0.077246 | | 3 1 1 1 | 9 2 1 2 | 9 24 | 515 | -0.079551 | | 3 1 1 1 | 1 4 1 2 | 1 26 | 551 | 0.114957 | | 3 1 1 1 | 2 4 1 2 | 2 26 | 552 | -0.121119 | | 3 1 1 1 | 4 4 1 2 | 4 26 | 554 | 0.123916 | | 3 1 1 1 | 9 4 1 2 | 9 26 | 559 | 0.135769 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9672 Printed all single excitations greater than 0.189611 Printed all double excitations greater than 0.063622 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.154880 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.154883 4.214592 Converged root to diff. -0.000003 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 1 -7.879200101616174 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.2146 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 88.8845 % Double Excitation Contribution : 11.1155 % ||T1||/||T2|| : 2.8278 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 12 | | 0.809667 | | 3 1 | 2 2 | 13 | | 0.453595 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 2 1 2 | 1 24 | 507 | 0.119874 | | 3 1 1 1 | 2 2 1 2 | 2 24 | 508 | -0.128962 | | 3 1 1 1 | 4 2 1 2 | 4 24 | 510 | 0.123193 | | 3 1 1 1 | 9 2 1 2 | 9 24 | 515 | 0.138856 | | 3 1 1 1 | 1 4 1 2 | 1 26 | 551 | 0.074093 | | 3 1 1 1 | 2 4 1 2 | 2 26 | 552 | -0.073456 | | 3 1 1 1 | 4 4 1 2 | 4 26 | 554 | 0.083146 | | 3 1 1 1 | 9 4 1 2 | 9 26 | 559 | 0.079874 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9752 Printed all single excitations greater than 0.188557 Printed all double excitations greater than 0.066680 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 2310 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= 0.297411 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1444193859 3.9298513960 2 0.2380183181 6.4768079021 3 0.2973849781 8.0922568978 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -7.889664137447884 @@ 3 2 -7.796065205233084 @@ 3 3 -7.736698545188550 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.9299 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8165 % Double Excitation Contribution (+/-): 0.0053 % / 2.1782 % ||T1||/||T2|| : 6.6932 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 12 | | 0.799692 | | 3 1 | 2 2 | 13 | | 0.508991 | | 3 1 | 3 2 | 14 | | 0.255191 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 2 1 2 | 1 24 | (-) 507 | -0.052061 | | 3 1 1 1 | 2 2 1 2 | 2 24 | (-) 508 | 0.057660 | | 3 1 1 1 | 4 2 1 2 | 4 24 | (-) 510 | -0.052983 | | 3 1 1 1 | 9 2 1 2 | 9 24 | (-) 515 | -0.063922 | | 3 1 1 1 | 1 4 1 2 | 1 26 | (-) 551 | -0.031582 | | 3 1 1 1 | 2 4 1 2 | 2 26 | (-) 552 | 0.033481 | | 3 1 1 1 | 4 4 1 2 | 4 26 | (-) 554 | -0.034741 | | 3 1 1 1 | 9 4 1 2 | 9 26 | (-) 559 | -0.038431 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9907 Printed all single excitations greater than 0.197804 Printed all double excitations greater than 0.029553 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.4768 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.5090 % Double Excitation Contribution (+/-): 0.0039 % / 2.4871 % ||T1||/||T2|| : 6.2566 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 12 | | -0.566034 | | 3 1 | 2 2 | 13 | | 0.764609 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 2 1 2 | 1 24 | (-) 507 | 0.039689 | | 3 1 1 1 | 2 2 1 2 | 2 24 | (-) 508 | -0.046097 | | 3 1 1 1 | 4 2 1 2 | 4 24 | (-) 510 | 0.038214 | | 3 1 1 1 | 9 2 1 2 | 9 24 | (-) 515 | 0.050289 | | 3 1 1 1 | 1 4 1 2 | 1 26 | (-) 551 | -0.051801 | | 3 1 1 1 | 2 4 1 2 | 2 26 | (-) 552 | 0.056648 | | 3 1 1 1 | 4 4 1 2 | 4 26 | (-) 554 | -0.051602 | | 3 1 1 1 | 9 4 1 2 | 9 26 | (-) 559 | -0.060634 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9617 Printed all single excitations greater than 0.197493 Printed all double excitations greater than 0.031566 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.0923 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7980 % Double Excitation Contribution (+/-): 0.0032 % / 2.1989 % ||T1||/||T2|| : 6.6643 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 2 2 | 13 | | -0.280878 | | 3 1 | 3 2 | 14 | | 0.930396 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 9 4 1 2 | 9 26 | (-) 559 | 0.031388 | | 3 1 1 1 | 1 6 1 2 | 1 28 | (-) 595 | -0.062968 | | 3 1 1 1 | 2 6 1 2 | 2 28 | (-) 596 | 0.063158 | | 3 1 1 1 | 4 6 1 2 | 4 28 | (-) 598 | -0.055092 | | 3 1 1 1 | 9 6 1 2 | 9 28 | (-) 603 | -0.065073 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9802 Printed all single excitations greater than 0.197786 Printed all double excitations greater than 0.029679 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= 0.297385 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.144419 3.929851 2 0.238018 6.476808 3 0.297385 8.092257 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 -7.736698545533429 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.9299 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8165 % Double Excitation Contribution (+/-): 0.0053 % / 2.1782 % ||T1||/||T2|| : 6.6932 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 12 | | 0.799692 | | 3 1 | 2 2 | 13 | | 0.508991 | | 3 1 | 3 2 | 14 | | 0.255191 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 2 1 2 | 1 24 | (-) 507 | -0.052061 | | 3 1 1 1 | 2 2 1 2 | 2 24 | (-) 508 | 0.057660 | | 3 1 1 1 | 4 2 1 2 | 4 24 | (-) 510 | -0.052983 | | 3 1 1 1 | 9 2 1 2 | 9 24 | (-) 515 | -0.063922 | | 3 1 1 1 | 1 4 1 2 | 1 26 | (-) 551 | -0.031582 | | 3 1 1 1 | 2 4 1 2 | 2 26 | (-) 552 | 0.033481 | | 3 1 1 1 | 4 4 1 2 | 4 26 | (-) 554 | -0.034741 | | 3 1 1 1 | 9 4 1 2 | 9 26 | (-) 559 | -0.038431 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9907 Printed all single excitations greater than 0.197804 Printed all double excitations greater than 0.029553 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.4768 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.5090 % Double Excitation Contribution (+/-): 0.0039 % / 2.4871 % ||T1||/||T2|| : 6.2566 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 12 | | -0.566034 | | 3 1 | 2 2 | 13 | | 0.764609 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 2 1 2 | 1 24 | (-) 507 | 0.039689 | | 3 1 1 1 | 2 2 1 2 | 2 24 | (-) 508 | -0.046097 | | 3 1 1 1 | 4 2 1 2 | 4 24 | (-) 510 | 0.038214 | | 3 1 1 1 | 9 2 1 2 | 9 24 | (-) 515 | 0.050289 | | 3 1 1 1 | 1 4 1 2 | 1 26 | (-) 551 | -0.051801 | | 3 1 1 1 | 2 4 1 2 | 2 26 | (-) 552 | 0.056648 | | 3 1 1 1 | 4 4 1 2 | 4 26 | (-) 554 | -0.051602 | | 3 1 1 1 | 9 4 1 2 | 9 26 | (-) 559 | -0.060634 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9617 Printed all single excitations greater than 0.197493 Printed all double excitations greater than 0.031566 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.0923 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7980 % Double Excitation Contribution (+/-): 0.0032 % / 2.1989 % ||T1||/||T2|| : 6.6643 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 2 2 | 13 | | -0.280878 | | 3 1 | 3 2 | 14 | | 0.930396 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 9 4 1 2 | 9 26 | (-) 559 | 0.031388 | | 3 1 1 1 | 1 6 1 2 | 1 28 | (-) 595 | -0.062968 | | 3 1 1 1 | 2 6 1 2 | 2 28 | (-) 596 | 0.063158 | | 3 1 1 1 | 4 6 1 2 | 4 28 | (-) 598 | -0.055092 | | 3 1 1 1 | 9 6 1 2 | 9 28 | (-) 603 | -0.065073 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9802 Printed all single excitations greater than 0.197786 Printed all double excitations greater than 0.029679 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= 0.238018 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.144419 3.929842 2 0.238018 6.476791 Converged root to diff. 0.000001 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -7.796065814997868 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.9298 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8165 % Double Excitation Contribution (+/-): 0.0053 % / 2.1782 % ||T1||/||T2|| : 6.6932 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 12 | | 0.799695 | | 3 1 | 2 2 | 13 | | 0.508987 | | 3 1 | 3 2 | 14 | | 0.255190 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 2 1 2 | 1 24 | (-) 507 | -0.052061 | | 3 1 1 1 | 2 2 1 2 | 2 24 | (-) 508 | 0.057660 | | 3 1 1 1 | 4 2 1 2 | 4 24 | (-) 510 | -0.052983 | | 3 1 1 1 | 9 2 1 2 | 9 24 | (-) 515 | -0.063922 | | 3 1 1 1 | 1 4 1 2 | 1 26 | (-) 551 | -0.031581 | | 3 1 1 1 | 2 4 1 2 | 2 26 | (-) 552 | 0.033481 | | 3 1 1 1 | 4 4 1 2 | 4 26 | (-) 554 | -0.034741 | | 3 1 1 1 | 9 4 1 2 | 9 26 | (-) 559 | -0.038431 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9907 Printed all single excitations greater than 0.197804 Printed all double excitations greater than 0.029553 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.4768 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.5090 % Double Excitation Contribution (+/-): 0.0039 % / 2.4871 % ||T1||/||T2|| : 6.2566 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 12 | | -0.566029 | | 3 1 | 2 2 | 13 | | 0.764612 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 2 1 2 | 1 24 | (-) 507 | 0.039689 | | 3 1 1 1 | 2 2 1 2 | 2 24 | (-) 508 | -0.046097 | | 3 1 1 1 | 4 2 1 2 | 4 24 | (-) 510 | 0.038214 | | 3 1 1 1 | 9 2 1 2 | 9 24 | (-) 515 | 0.050288 | | 3 1 1 1 | 1 4 1 2 | 1 26 | (-) 551 | -0.051801 | | 3 1 1 1 | 2 4 1 2 | 2 26 | (-) 552 | 0.056648 | | 3 1 1 1 | 4 4 1 2 | 4 26 | (-) 554 | -0.051602 | | 3 1 1 1 | 9 4 1 2 | 9 26 | (-) 559 | -0.060634 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9617 Printed all single excitations greater than 0.197493 Printed all double excitations greater than 0.031566 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.144419 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.144418 3.929827 Converged root to diff. 0.000001 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 1 -7.889665028506188 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.9298 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8165 % Double Excitation Contribution (+/-): 0.0053 % / 2.1782 % ||T1||/||T2|| : 6.6932 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 12 | | 0.799695 | | 3 1 | 2 2 | 13 | | 0.508987 | | 3 1 | 3 2 | 14 | | 0.255190 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 2 1 2 | 1 24 | (-) 507 | -0.052061 | | 3 1 1 1 | 2 2 1 2 | 2 24 | (-) 508 | 0.057660 | | 3 1 1 1 | 4 2 1 2 | 4 24 | (-) 510 | -0.052983 | | 3 1 1 1 | 9 2 1 2 | 9 24 | (-) 515 | -0.063922 | | 3 1 1 1 | 1 4 1 2 | 1 26 | (-) 551 | -0.031581 | | 3 1 1 1 | 2 4 1 2 | 2 26 | (-) 552 | 0.033481 | | 3 1 1 1 | 4 4 1 2 | 4 26 | (-) 554 | -0.034741 | | 3 1 1 1 | 9 4 1 2 | 9 26 | (-) 559 | -0.038431 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9907 Printed all single excitations greater than 0.197804 Printed all double excitations greater than 0.029553 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 844 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= 0.663651 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3152537464 8.5784908171 2 0.5453386438 14.8394193611 3 0.6614226913 17.9982269781 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -7.718829776899172 @@ 4 2 -7.488744879503022 @@ 4 3 -7.372660832008641 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.5785 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.5086 % Double Excitation Contribution : 10.4914 % ||T1||/||T2|| : 2.9209 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 2 | 5 | | 0.943291 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 3 3 2 2 | 7 25 | 683 | 0.133143 | | 4 1 1 1 | 4 3 2 2 | 8 25 | 684 | -0.144409 | | 4 1 1 1 | 2 4 1 2 | 2 26 | 686 | 0.138928 | | 4 1 1 1 | 4 4 1 2 | 4 26 | 688 | -0.073783 | | 4 1 1 1 | 3 4 2 2 | 7 26 | 691 | 0.157800 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9890 Printed all single excitations greater than 0.189218 Printed all double excitations greater than 0.064781 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.8394 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.7007 % Double Excitation Contribution : 99.2993 % ||T1||/||T2|| : 0.0840 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 3 2 | 7 | | 0.083005 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 2 2 | 12 12 | 254 | -0.460460 | | 3 2 1 1 | 2 1 2 2 | 13 12 | 255 | -0.368522 | | 3 2 1 1 | 3 1 2 2 | 14 12 | 256 | -0.316303 | | 3 2 1 1 | 1 2 2 2 | 12 13 | 276 | -0.368523 | | 3 2 1 1 | 2 2 2 2 | 13 13 | 277 | -0.236004 | | 3 2 1 1 | 3 2 2 2 | 14 13 | 278 | -0.223135 | | 3 2 1 1 | 1 3 2 2 | 12 14 | 298 | -0.316303 | | 3 2 1 1 | 2 3 2 2 | 13 14 | 299 | -0.223135 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9197 Printed all single excitations greater than 0.016742 Printed all double excitations greater than 0.199298 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.9982 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.6978 % Double Excitation Contribution : 98.3022 % ||T1||/||T2|| : 0.1314 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 2 2 | 6 | | -0.036609 | | 4 1 | 3 2 | 7 | | 0.124997 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 2 2 | 12 12 | 254 | 0.532697 | | 3 2 1 1 | 2 2 2 2 | 13 13 | 277 | -0.541189 | | 3 2 1 1 | 3 2 2 2 | 14 13 | 278 | -0.327579 | | 3 2 1 1 | 2 3 2 2 | 13 14 | 299 | -0.327576 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.8990 Printed all single excitations greater than 0.026060 Printed all double excitations greater than 0.198295 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= 0.661423 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.315254 8.578492 2 0.545340 14.839456 3 0.661424 17.998263 Converged root to diff. -0.000001 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -7.372659525671228 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.5785 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.5086 % Double Excitation Contribution : 10.4914 % ||T1||/||T2|| : 2.9209 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 2 | 5 | | 0.943291 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 3 3 2 2 | 7 25 | 683 | 0.133143 | | 4 1 1 1 | 4 3 2 2 | 8 25 | 684 | -0.144409 | | 4 1 1 1 | 2 4 1 2 | 2 26 | 686 | 0.138928 | | 4 1 1 1 | 4 4 1 2 | 4 26 | 688 | -0.073783 | | 4 1 1 1 | 3 4 2 2 | 7 26 | 691 | 0.157800 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9890 Printed all single excitations greater than 0.189218 Printed all double excitations greater than 0.064781 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.8395 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.7007 % Double Excitation Contribution : 99.2993 % ||T1||/||T2|| : 0.0840 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 3 2 | 7 | | 0.083005 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 2 2 | 12 12 | 254 | -0.460460 | | 3 2 1 1 | 2 1 2 2 | 13 12 | 255 | -0.368522 | | 3 2 1 1 | 3 1 2 2 | 14 12 | 256 | -0.316303 | | 3 2 1 1 | 1 2 2 2 | 12 13 | 276 | -0.368523 | | 3 2 1 1 | 2 2 2 2 | 13 13 | 277 | -0.236004 | | 3 2 1 1 | 3 2 2 2 | 14 13 | 278 | -0.223135 | | 3 2 1 1 | 1 3 2 2 | 12 14 | 298 | -0.316303 | | 3 2 1 1 | 2 3 2 2 | 13 14 | 299 | -0.223135 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9197 Printed all single excitations greater than 0.016742 Printed all double excitations greater than 0.199298 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.9983 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.6978 % Double Excitation Contribution : 98.3022 % ||T1||/||T2|| : 0.1314 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 2 2 | 6 | | -0.036609 | | 4 1 | 3 2 | 7 | | 0.124997 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 2 2 | 12 12 | 254 | 0.532697 | | 3 2 1 1 | 2 2 2 2 | 13 13 | 277 | -0.541189 | | 3 2 1 1 | 3 2 2 2 | 14 13 | 278 | -0.327579 | | 3 2 1 1 | 2 3 2 2 | 13 14 | 299 | -0.327576 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.8990 Printed all single excitations greater than 0.026060 Printed all double excitations greater than 0.198295 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= 0.545340 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.315257 8.578575 2 0.545408 14.841315 Converged root to diff. -0.000068 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -7.488675214023376 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.5786 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.5086 % Double Excitation Contribution : 10.4914 % ||T1||/||T2|| : 2.9209 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 2 | 5 | | 0.943291 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 3 3 2 2 | 7 25 | 683 | 0.133144 | | 4 1 1 1 | 4 3 2 2 | 8 25 | 684 | -0.144410 | | 4 1 1 1 | 2 4 1 2 | 2 26 | 686 | 0.138928 | | 4 1 1 1 | 4 4 1 2 | 4 26 | 688 | -0.073783 | | 4 1 1 1 | 3 4 2 2 | 7 26 | 691 | 0.157801 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9890 Printed all single excitations greater than 0.189218 Printed all double excitations greater than 0.064781 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.8413 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.7012 % Double Excitation Contribution : 99.2988 % ||T1||/||T2|| : 0.0840 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 3 2 | 7 | | 0.083033 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 2 2 | 12 12 | 254 | -0.460454 | | 3 2 1 1 | 2 1 2 2 | 13 12 | 255 | -0.368501 | | 3 2 1 1 | 3 1 2 2 | 14 12 | 256 | -0.316328 | | 3 2 1 1 | 1 2 2 2 | 12 13 | 276 | -0.368502 | | 3 2 1 1 | 2 2 2 2 | 13 13 | 277 | -0.235993 | | 3 2 1 1 | 3 2 2 2 | 14 13 | 278 | -0.223140 | | 3 2 1 1 | 1 3 2 2 | 12 14 | 298 | -0.316329 | | 3 2 1 1 | 2 3 2 2 | 13 14 | 299 | -0.223140 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9197 Printed all single excitations greater than 0.016747 Printed all double excitations greater than 0.199298 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.315257 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.315262 8.578726 Converged root to diff. -0.000006 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -7.718821152342262 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.5787 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.5144 % Double Excitation Contribution : 10.4856 % ||T1||/||T2|| : 2.9218 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 2 | 5 | | 0.943322 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 3 3 2 2 | 7 25 | 683 | 0.133074 | | 4 1 1 1 | 4 3 2 2 | 8 25 | 684 | -0.144354 | | 4 1 1 1 | 2 4 1 2 | 2 26 | 686 | 0.138894 | | 4 1 1 1 | 4 4 1 2 | 4 26 | 688 | -0.073761 | | 4 1 1 1 | 3 4 2 2 | 7 26 | 691 | 0.157780 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9890 Printed all single excitations greater than 0.189224 Printed all double excitations greater than 0.064763 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 1680 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= 0.643896 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3151285805 8.5750848793 2 0.5393073189 14.6752986619 3 0.6416520077 17.4602393113 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -7.718954942815459 @@ 4 2 -7.494776204404828 @@ 4 3 -7.392431515580530 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.5751 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.3936 % Double Excitation Contribution (+/-): 0.0030 % / 2.6034 % ||T1||/||T2|| : 6.1129 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 2 | 5 | | 0.983680 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 3 3 2 2 | 7 25 | (-) 683 | -0.068477 | | 4 1 1 1 | 4 3 2 2 | 8 25 | (-) 684 | 0.074463 | | 4 1 1 1 | 2 4 1 2 | 2 26 | (-) 686 | -0.070843 | | 4 1 1 1 | 4 4 1 2 | 4 26 | (-) 688 | 0.038226 | | 4 1 1 1 | 3 4 2 2 | 7 26 | (-) 691 | -0.082037 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9955 Printed all single excitations greater than 0.197376 Printed all double excitations greater than 0.032288 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.6753 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0000 % Double Excitation Contribution (+/-): 0.0051 % / 99.9949 % ||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 2 2 | 12 12 | (-) 254 | -0.467039 | | 3 2 1 1 | 2 1 2 2 | 13 12 | (-) 255 | -0.373351 | | 3 2 1 1 | 3 1 2 2 | 14 12 | (-) 256 | -0.332480 | | 3 2 1 1 | 1 2 2 2 | 12 13 | (-) 276 | -0.373351 | | 3 2 1 1 | 2 2 2 2 | 13 13 | (-) 277 | -0.245859 | | 3 2 1 1 | 3 2 2 2 | 14 13 | (-) 278 | -0.239848 | | 3 2 1 1 | 1 3 2 2 | 12 14 | (-) 298 | -0.332480 | | 3 2 1 1 | 2 3 2 2 | 13 14 | (-) 299 | -0.239848 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9452 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 : 17.4602 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.4140 % Double Excitation Contribution (+/-): 0.0033 % / 99.5828 % ||T1||/||T2|| : 0.0645 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 2 2 | 6 | | -0.046450 | | 4 1 | 3 2 | 7 | | 0.043927 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 2 2 | 13 12 | (-) 255 | -0.527875 | | 3 2 1 1 | 3 1 2 2 | 14 12 | (-) 256 | -0.374782 | | 3 2 1 1 | 1 2 2 2 | 12 13 | (-) 276 | 0.527875 | | 3 2 1 1 | 1 3 2 2 | 12 14 | (-) 298 | 0.374782 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9178 Printed all single excitations greater than 0.012869 Printed all double excitations greater than 0.199586 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= 0.641652 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.315129 8.575084 2 0.539309 14.675337 3 0.641653 17.460275 Converged root to diff. -0.000001 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -7.392430189524739 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.5751 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.3936 % Double Excitation Contribution (+/-): 0.0030 % / 2.6034 % ||T1||/||T2|| : 6.1129 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 2 | 5 | | 0.983680 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 3 3 2 2 | 7 25 | (-) 683 | -0.068477 | | 4 1 1 1 | 4 3 2 2 | 8 25 | (-) 684 | 0.074463 | | 4 1 1 1 | 2 4 1 2 | 2 26 | (-) 686 | -0.070843 | | 4 1 1 1 | 4 4 1 2 | 4 26 | (-) 688 | 0.038226 | | 4 1 1 1 | 3 4 2 2 | 7 26 | (-) 691 | -0.082037 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9955 Printed all single excitations greater than 0.197376 Printed all double excitations greater than 0.032288 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.6753 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0000 % Double Excitation Contribution (+/-): 0.0051 % / 99.9949 % ||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 2 2 | 12 12 | (-) 254 | -0.467039 | | 3 2 1 1 | 2 1 2 2 | 13 12 | (-) 255 | -0.373351 | | 3 2 1 1 | 3 1 2 2 | 14 12 | (-) 256 | -0.332480 | | 3 2 1 1 | 1 2 2 2 | 12 13 | (-) 276 | -0.373351 | | 3 2 1 1 | 2 2 2 2 | 13 13 | (-) 277 | -0.245859 | | 3 2 1 1 | 3 2 2 2 | 14 13 | (-) 278 | -0.239848 | | 3 2 1 1 | 1 3 2 2 | 12 14 | (-) 298 | -0.332480 | | 3 2 1 1 | 2 3 2 2 | 13 14 | (-) 299 | -0.239848 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9452 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 : 17.4603 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.4140 % Double Excitation Contribution (+/-): 0.0033 % / 99.5828 % ||T1||/||T2|| : 0.0645 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 2 2 | 6 | | -0.046450 | | 4 1 | 3 2 | 7 | | 0.043927 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 2 2 | 13 12 | (-) 255 | -0.527875 | | 3 2 1 1 | 3 1 2 2 | 14 12 | (-) 256 | -0.374782 | | 3 2 1 1 | 1 2 2 2 | 12 13 | (-) 276 | 0.527875 | | 3 2 1 1 | 1 3 2 2 | 12 14 | (-) 298 | 0.374782 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9178 Printed all single excitations greater than 0.012869 Printed all double excitations greater than 0.199586 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= 0.539309 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.315127 8.575034 2 0.539372 14.677046 Converged root to diff. -0.000063 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -7.494712004821840 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.5750 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.3936 % Double Excitation Contribution (+/-): 0.0030 % / 2.6034 % ||T1||/||T2|| : 6.1129 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 2 | 5 | | 0.983680 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 3 3 2 2 | 7 25 | (-) 683 | -0.068477 | | 4 1 1 1 | 4 3 2 2 | 8 25 | (-) 684 | 0.074463 | | 4 1 1 1 | 2 4 1 2 | 2 26 | (-) 686 | -0.070843 | | 4 1 1 1 | 4 4 1 2 | 4 26 | (-) 688 | 0.038226 | | 4 1 1 1 | 3 4 2 2 | 7 26 | (-) 691 | -0.082037 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9955 Printed all single excitations greater than 0.197376 Printed all double excitations greater than 0.032288 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.6770 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0000 % Double Excitation Contribution (+/-): 0.0051 % / 99.9949 % ||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 2 2 | 12 12 | (-) 254 | -0.467024 | | 3 2 1 1 | 2 1 2 2 | 13 12 | (-) 255 | -0.373332 | | 3 2 1 1 | 3 1 2 2 | 14 12 | (-) 256 | -0.332501 | | 3 2 1 1 | 1 2 2 2 | 12 13 | (-) 276 | -0.373332 | | 3 2 1 1 | 2 2 2 2 | 13 13 | (-) 277 | -0.245855 | | 3 2 1 1 | 3 2 2 2 | 14 13 | (-) 278 | -0.239860 | | 3 2 1 1 | 1 3 2 2 | 12 14 | (-) 298 | -0.332501 | | 3 2 1 1 | 2 3 2 2 | 13 14 | (-) 299 | -0.239860 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9452 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= 0.315127 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.315123 8.574934 Converged root to diff. 0.000004 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -7.718960501961981 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.5749 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.3936 % Double Excitation Contribution (+/-): 0.0030 % / 2.6034 % ||T1||/||T2|| : 6.1129 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 2 | 5 | | 0.983680 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 3 3 2 2 | 7 25 | (-) 683 | -0.068477 | | 4 1 1 1 | 4 3 2 2 | 8 25 | (-) 684 | 0.074463 | | 4 1 1 1 | 2 4 1 2 | 2 26 | (-) 686 | -0.070843 | | 4 1 1 1 | 4 4 1 2 | 4 26 | (-) 688 | 0.038226 | | 4 1 1 1 | 3 4 2 2 | 7 26 | (-) 691 | -0.082037 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9955 Printed all single excitations greater than 0.197376 Printed all double excitations greater than 0.032288 ******************************************************************************* ******************************************************************************* * * * * * SUMMARY OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* Total SCF energy: -7.9811688097 Total MP2 energy: -8.0228209313 Total CC2 energy: -8.0230182797 +=============================================================================+ | sym. | Exci. | CC2 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.1274358 | 3.46771 | 27968.934 | 95.29 | | ^1A1 | 2 | 0.2305633 | 6.27395 | 50602.804 | 96.29 | | ^1A1 | 3 | 0.2433613 | 6.62220 | 53411.633 | 95.43 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.1061611 | 2.88879 | 23299.675 | 99.47 | | ^3A1 | 2 | 0.2030506 | 5.52529 | 44564.444 | 99.26 | | ^3A1 | 3 | 0.2353978 | 6.40550 | 51663.836 | 99.14 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.1640165 | 4.46312 | 35997.464 | 94.69 | | ^1B1 | 2 | 0.2487069 | 6.76766 | 54584.849 | 95.10 | | ^1B1 | 3 | 0.3289402 | 8.95092 | 72194.036 | 95.77 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.1514035 | 4.11990 | 33229.221 | 99.30 | | ^3B1 | 2 | 0.2443903 | 6.65020 | 53637.470 | 98.92 | | ^3B1 | 3 | 0.3035605 | 8.26030 | 66623.839 | 99.19 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.1640165 | 4.46312 | 35997.464 | 94.69 | | ^1B2 | 2 | 0.2487069 | 6.76766 | 54584.849 | 95.10 | | ^1B2 | 3 | 0.3289402 | 8.95092 | 72194.036 | 95.77 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.1514035 | 4.11990 | 33229.221 | 99.30 | | ^3B2 | 2 | 0.2443903 | 6.65020 | 53637.470 | 98.92 | | ^3B2 | 3 | 0.3035605 | 8.26030 | 66623.839 | 99.19 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.3234019 | 8.80021 | 70978.506 | 94.90 | | ^1A2 | 2 | 0.6391736 | 17.39280 | 140282.393 | 0.10 | | ^1A2 | 3 | 0.7234433 | 19.68589 | 158777.443 | 2.20 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.3246288 | 8.83360 | 71247.792 | 99.10 | | ^3A2 | 2 | 0.6388343 | 17.38357 | 140207.922 | 0.00 | | ^3A2 | 3 | 0.7236340 | 19.69108 | 158819.309 | 1.26 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -7.8955824365 2 ^1A1 -7.7924549362 3 ^1A1 -7.7796569719 1 ^3A1 -7.9168571486 2 ^3A1 -7.8199677290 3 ^3A1 -7.7876205203 1 ^1B1 -7.8590017637 2 ^1B1 -7.7743114048 3 ^1B1 -7.6940780476 1 ^3B1 -7.8716148085 2 ^3B1 -7.7786279806 3 ^3B1 -7.7194577325 1 ^1B2 -7.8590017637 2 ^1B2 -7.7743114048 3 ^1B2 -7.6940780476 1 ^3B2 -7.8716148085 2 ^3B2 -7.7786279806 3 ^3B2 -7.7194577325 1 ^1A2 -7.6996164069 2 ^1A2 -7.3838446617 3 ^1A2 -7.2995750132 1 ^3A2 -7.6983894519 2 ^3A2 -7.3841839757 3 ^3A2 -7.2993842578 Total SCF energy: -7.9811688097 Total RSTAR energy: -8.0230182797 Total CCSD energy: -8.0340017446 +=============================================================================+ | sym. | Exci. | CCSD Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.1182563 | 3.21792 | 25954.249 | 89.36 | | ^1A1 | 2 | 0.2224268 | 6.05254 | 48817.032 | 90.93 | | ^1A1 | 3 | 0.2370383 | 6.45014 | 52023.888 | 90.82 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.1031610 | 2.80715 | 22641.214 | 98.59 | | ^3A1 | 2 | 0.2000730 | 5.44426 | 43910.946 | 98.25 | | ^3A1 | 3 | 0.2306344 | 6.27588 | 50618.410 | 97.84 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.1550094 | 4.21802 | 34020.641 | 88.99 | | ^1B1 | 2 | 0.2415596 | 6.57317 | 53016.205 | 89.97 | | ^1B1 | 3 | 0.3195968 | 8.69667 | 70143.395 | 89.86 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.1444893 | 3.93175 | 31711.743 | 97.84 | | ^3B1 | 2 | 0.2380673 | 6.47814 | 52249.733 | 97.53 | | ^3B1 | 3 | 0.2974106 | 8.09295 | 65274.072 | 97.82 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.1550094 | 4.21802 | 34020.641 | 88.99 | | ^1B2 | 2 | 0.2415596 | 6.57317 | 53016.205 | 89.97 | | ^1B2 | 3 | 0.3195968 | 8.69667 | 70143.395 | 89.86 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.1444893 | 3.93175 | 31711.743 | 97.84 | | ^3B2 | 2 | 0.2380673 | 6.47814 | 52249.733 | 97.53 | | ^3B2 | 3 | 0.2974106 | 8.09295 | 65274.072 | 97.82 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.3153020 | 8.57980 | 69200.795 | 89.60 | | ^1A2 | 2 | 0.5476468 | 14.90223 | 120194.574 | 0.72 | | ^1A2 | 3 | 0.6636511 | 18.05886 | 145654.575 | 1.77 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.3151515 | 8.57571 | 69167.756 | 97.42 | | ^3A2 | 2 | 0.5417000 | 14.74041 | 118889.400 | 0.00 | | ^3A2 | 3 | 0.6438961 | 17.52130 | 141318.848 | 0.42 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -7.9157454834 2 ^1A1 -7.8115749801 3 ^1A1 -7.7969634666 1 ^3A1 -7.9308407800 2 ^3A1 -7.8339287511 3 ^3A1 -7.8033672984 1 ^1B1 -7.8789922955 2 ^1B1 -7.7924421380 3 ^1B1 -7.7144049172 1 ^3B1 -7.8895124119 2 ^3B1 -7.7959344438 3 ^3B1 -7.7365911872 1 ^1B2 -7.8789922955 2 ^1B2 -7.7924421380 3 ^1B2 -7.7144049172 1 ^3B2 -7.8895124119 2 ^3B2 -7.7959344438 3 ^3B2 -7.7365911872 1 ^1A2 -7.7186997216 2 ^1A2 -7.4863549651 3 ^1A2 -7.3703506658 1 ^3A2 -7.7188502551 2 ^3A2 -7.4923017744 3 ^3A2 -7.3901056897 Total SCF energy: -7.9811688097 Total RSTAR energy: -8.0340017446 Total CC3 energy: -8.0340835233 +=============================================================================+ | sym. | Exci. | CC3 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.1179944 | 3.21079 | 25896.770 | 89.21 | | ^1A1 | 2 | 0.2224300 | 6.05263 | 48817.740 | 90.88 | | ^1A1 | 3 | 0.2369290 | 6.44717 | 51999.907 | 90.72 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.1031109 | 2.80579 | 22630.237 | 98.58 | | ^3A1 | 2 | 0.2000878 | 5.44467 | 43914.199 | 98.23 | | ^3A1 | 3 | 0.2306021 | 6.27500 | 50611.308 | 97.82 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.1548834 | 4.21459 | 33992.982 | 88.88 | | ^1B1 | 2 | 0.2414696 | 6.57072 | 52996.451 | 89.88 | | ^1B1 | 3 | 0.3195732 | 8.69603 | 70138.213 | 89.78 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.1444185 | 3.92983 | 31696.196 | 97.82 | | ^3B1 | 2 | 0.2380177 | 6.47679 | 52238.848 | 97.51 | | ^3B1 | 3 | 0.2973850 | 8.09226 | 65268.458 | 97.80 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.1548834 | 4.21459 | 33992.982 | 88.88 | | ^1B2 | 2 | 0.2414696 | 6.57072 | 52996.451 | 89.88 | | ^1B2 | 3 | 0.3195732 | 8.69603 | 70138.213 | 89.78 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.1444185 | 3.92983 | 31696.196 | 97.82 | | ^3B2 | 2 | 0.2380177 | 6.47679 | 52238.848 | 97.51 | | ^3B2 | 3 | 0.2973850 | 8.09226 | 65268.458 | 97.80 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.3152624 | 8.57873 | 69192.092 | 89.51 | | ^1A2 | 2 | 0.5454083 | 14.84132 | 119703.287 | 0.70 | | ^1A2 | 3 | 0.6614240 | 17.99826 | 145165.787 | 1.70 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.3151230 | 8.57493 | 69161.508 | 97.39 | | ^3A2 | 2 | 0.5393715 | 14.67705 | 118378.364 | 0.00 | | ^3A2 | 3 | 0.6416533 | 17.46028 | 140826.628 | 0.41 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -7.9160891559 2 ^1A1 -7.8116535296 3 ^1A1 -7.7971545133 1 ^3A1 -7.9309725738 2 ^3A1 -7.8339957076 3 ^3A1 -7.8034814327 1 ^1B1 -7.8792001016 2 ^1B1 -7.7926139233 3 ^1B1 -7.7145103069 1 ^3B1 -7.8896650285 2 ^3B1 -7.7960658150 3 ^3B1 -7.7366985455 1 ^1B2 -7.8792001016 2 ^1B2 -7.7926139233 3 ^1B2 -7.7145103069 1 ^3B2 -7.8896650285 2 ^3B2 -7.7960658150 3 ^3B2 -7.7366985455 1 ^1A2 -7.7188211523 2 ^1A2 -7.4886752140 3 ^1A2 -7.3726595257 1 ^3A2 -7.7189605020 2 ^3A2 -7.4947120048 3 ^3A2 -7.3924301895 1 a.u. = 27.21138 eV. 1 a.u. = 219474.62934 cm-1. ******************************************************************************* ******************************************************************************* * * * * * END OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* CPU and wall time for CC : 611.312 103.811 Date and time (Linux) : Wed Oct 9 17:26:23 2019 Host name : nazare062.cluster .-------------------------------------. | End of Coupled Cluster Section (CC) | `-------------------------------------' Total CPU time used in DALTON: 10 minutes 12 seconds Total wall time used in DALTON: 1 minute 44 seconds Date and time (Linux) : Wed Oct 9 17:26:23 2019 Host name : nazare062.cluster