************************************************************************ *************** 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 17:26:09 2019 Host name : nazare087.cluster * Work memory size : 6400000000 = 47.684 gigabytes. * Directories for basis set searches: 1) /home/CEISAM/jacquemin-d/TITOU/LIH/TZ-FC 2) /home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis Compilation information ----------------------- Who compiled | blondel-a Host | jaws.cluster System | Linux-3.10.0-862.9.1.el7.x86_64 CMake generator | Unix Makefiles Processor | x86_64 64-bit integers | ON MPI | OFF Fortran compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/ifort Fortran compiler version | ifort (IFORT) 18.0.3 20180410 C compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/icc C compiler version | icc (ICC) 18.0.3 20180410 C++ compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/icpc C++ compiler version | icpc (ICC) 18.0.3 20180410 Static linking | ON Last Git revision | 9303ffee678b31bc7478a34c517e03bc6fdd0083 Git branch | master Configuration time | 2018-07-26 15:11:23.544354 Content of the .dal input file ---------------------------------- **DALTON INPUT .RUN WAVE FUNCTIONS **INTEGRALS .DIPLEN .DEROVL .DERHAM **WAVE FUNCTIONS .CC *CC INP .CC2 .CCSD .CC3 .FREEZE 1 0 *CCEXCI .NCCEXCI 3 3 3 3 3 3 3 3 **END OF DALTON INPUT Content of the .mol file ---------------------------- BASIS cc-pVTZ CO/Scan Dalton Run w/o symmetry AtomTypes=2 Charge=0 Cartesian Charge=3.0 Atoms=1 Li 0.0000000 0.0000000000 0.000 Charge=1.0 Atoms=1 H 0.00000000 0.0000000000 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 0.27 seconds Total CPU time used in HERMIT: 0.29 seconds Total wall time used in HERMIT: 0.06 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 17:26:09 2019 Host name : nazare087.cluster Title lines from ".mol" input file: CO/Scan Dalton Run w/o symmetry Print level on unit LUPRI = 2 is 0 Print level on unit LUW4 = 2 is 5 @ (Integral direct) CC calculation. @ This is a combination run starting with @ a restricted, closed shell Hartree-Fock calculation Initial molecular orbitals are obtained according to ".MOSTART EWMO " input option Wave function specification ============================ For the specification of the Coupled Cluster: see later. @ Wave function type --- CC --- @ Number of closed shell electrons 4 @ Number of electrons in active shells 0 @ Total charge of the molecule 0 @ Spin multiplicity and 2 M_S 1 0 @ Total number of symmetries 4 (point group: C2v) @ Reference state symmetry 1 (irrep name : A1 ) Orbital specifications ====================== @ Abelian symmetry species All | 1 2 3 4 @ | A1 B1 B2 A2 --- | --- --- --- --- @ Total number of orbitals 50 | 24 11 11 4 @ Number of basis functions 50 | 24 11 11 4 ** Automatic occupation of RHF orbitals ** -- Initial occupation of symmetries is determined from extended Huckel guess. -- Initial occupation of symmetries is : @ Occupied SCF orbitals 2 | 2 0 0 0 Maximum number of Fock iterations 0 Maximum number of DIIS iterations 60 Maximum number of QC-SCF iterations 60 Threshold for SCF convergence 1.00D-06 Changes of defaults for CC: --------------------------- -Iterative triple excitations included -Implicit frozen core calculation -Excitation energies calculated *********************************************** ***** DIIS acceleration of SCF iterations ***** *********************************************** C1-DIIS algorithm; max error vectors = 8 Automatic occupation of symmetries with 4 electrons. Iter Total energy Error norm Delta(E) SCF occupation ----------------------------------------------------------------------------- Calculating AOSUPINT (Precalculated AO two-electron integrals are transformed to P-supermatrix elements. Threshold for discarding integrals : 1.00D-12 ) @ 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 : 0.180 0.025 .-----------------------------------. | --- 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 17:26:09 2019 Host name : nazare087.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 : 0.24 seconds Total wall time used in SIRIUS : 0.03 seconds Date and time (Linux) : Wed Oct 9 17:26:09 2019 Host name : nazare087.cluster NOTE: 1 informational messages have been issued. Check output, result, and error files for "INFO". .---------------------------------------. | End of Wave Function Section (SIRIUS) | `---------------------------------------' .------------------------------------------. | Starting in Coupled Cluster Section (CC) | `------------------------------------------' ******************************************************************************* ******************************************************************************* * * * * * START OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* I am freezing! Freezing HF-orbital 1 of symmetry 1 and with orbital energy -2.4690 In total frozen-core per symmetry-class: 1 0 0 0 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 22 Number of t2 amplitudes : 395 Total number of amplitudes in ccsd : 417 Iter. 1: Coupled cluster MP2 energy : -8.0085472174051233 Iter. 1: Coupled cluster CC2 energy : -8.0085426746906823 Iter. 2: Coupled cluster CC2 energy : -8.0086923201128819 Iter. 3: Coupled cluster CC2 energy : -8.0087042825252368 Iter. 4: Coupled cluster CC2 energy : -8.0087016065706251 Iter. 5: Coupled cluster CC2 energy : -8.0087026455694978 Iter. 6: Coupled cluster CC2 energy : -8.0087027954217742 Iter. 7: Coupled cluster CC2 energy : -8.0087027591112108 Iter. 8: Coupled cluster CC2 energy : -8.0087027577796732 CC2 energy converged to within 0.10D-07 is -8.008702757780 Final 2-norm of the CC vector function: 2.45437479D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -7.9811688097 Total MP2 energy: -8.0085472174 Total CC2 energy: -8.0087027578 +--------------------------------------------+ ! Calculating singlet intermediates for CCLR ! +--------------------------------------------+ E-intermediates calculated Fock-intermediate calculated ******************************************************************* * * *---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------* * * *---------- CALCULATION OF EXCITATION ENERGIES >---------* * * ******************************************************************* +--------------------------+ ! CC2 Excitation Energies ! +--------------------------+ -------------------------- Symmetry class Nr.: 1 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 417 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 1 Start vector guessed from diagonal ... selected element no. 2 Start vector guessed from diagonal ... selected element no. 3 SYMMETRY CLASS NR. 1 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1284246158 3.4946115626 2 0.2306215687 6.2755321128 3 0.2438357785 6.6351090516 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -7.880278141978469 @@ 1 2 -7.778081189087391 @@ 1 3 -7.764866979328254 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.4946 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.3033 % Double Excitation Contribution : 4.6967 % ||T1||/||T2|| : 4.5046 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 1 | 1 | | 0.922932 | | 1 1 | 2 1 | 2 | | -0.210204 | | 1 1 | 3 1 | 3 | | 0.216870 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 1 1 | 1 1 | 1 | 0.107038 | | 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.122438 | | 1 1 1 1 | 4 1 1 1 | 4 1 | 7 | 0.080630 | | 1 1 1 1 | 9 1 1 1 | 9 1 | 37 | 0.078841 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9911 Printed all single excitations greater than 0.195247 Printed all double excitations greater than 0.043344 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.2755 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.2882 % Double Excitation Contribution : 3.7118 % ||T1||/||T2|| : 5.0933 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 1 | 2 | | 0.807745 | | 1 1 | 3 1 | 3 | | 0.548818 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.058263 | | 1 1 1 1 | 3 1 1 1 | 3 1 | 4 | 0.039165 | | 1 1 1 1 | 2 2 1 1 | 2 2 | 3 | -0.085128 | | 1 1 1 1 | 3 2 1 1 | 3 2 | 5 | -0.092534 | | 1 1 1 1 | 4 2 1 1 | 4 2 | 8 | 0.048436 | | 1 1 1 1 | 9 2 1 1 | 9 2 | 38 | 0.060120 | | 1 1 1 1 | 9 3 1 1 | 9 3 | 39 | 0.045225 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9912 Printed all single excitations greater than 0.196253 Printed all double excitations greater than 0.038532 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 6.6351 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.4409 % Double Excitation Contribution : 4.5591 % ||T1||/||T2|| : 4.5754 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 1 | 1 | | -0.307807 | | 1 1 | 2 1 | 2 | | -0.492431 | | 1 1 | 3 1 | 3 | | 0.769620 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 1 1 | 3 1 | 4 | 0.111028 | | 1 1 1 1 | 2 2 1 1 | 2 2 | 3 | 0.059260 | | 1 1 1 1 | 3 2 1 1 | 3 2 | 5 | -0.072575 | | 1 1 1 1 | 4 2 1 1 | 4 2 | 8 | -0.053600 | | 1 1 1 1 | 9 2 1 1 | 9 2 | 38 | -0.046439 | | 1 1 1 1 | 4 3 1 1 | 4 3 | 9 | 0.067387 | | 1 1 1 1 | 9 3 1 1 | 9 3 | 39 | 0.071861 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9825 Printed all single excitations greater than 0.195388 Printed all double excitations greater than 0.042704 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 812 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 1 Start vector guessed from diagonal ... selected element no. 2 Start vector guessed from diagonal ... selected element no. 3 SYMMETRY CLASS NR. 1 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1069251751 2.9095820211 2 0.2031053769 5.5267784468 3 0.2356093771 6.4112572838 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -7.901777582687973 @@ 1 2 -7.805597380848625 @@ 1 3 -7.773093380676026 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.9096 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4772 % Double Excitation Contribution (+/-): 0.0000 % / 0.5228 % ||T1||/||T2|| : 13.7935 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 1 | 1 | | 0.868117 | | 1 1 | 2 1 | 2 | | -0.365386 | | 1 1 | 4 1 | 4 | | 0.261930 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.029914 | | 1 1 1 1 | 3 1 1 1 | 3 1 | (-) 4 | -0.017803 | | 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | 0.032190 | | 1 1 1 1 | 6 1 1 1 | 6 1 | (-) 16 | -0.015433 | | 1 1 1 1 | 9 1 1 1 | 9 1 | (-) 37 | 0.038624 | | 1 1 1 1 | 9 2 1 1 | 9 2 | (-) 38 | -0.014783 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9798 Printed all single excitations greater than 0.199476 Printed all double excitations greater than 0.014462 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.5268 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2571 % Double Excitation Contribution (+/-): 0.0000 % / 0.7429 % ||T1||/||T2|| : 11.5588 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 1 | 1 | | 0.315899 | | 1 1 | 2 1 | 2 | | 0.714773 | | 1 1 | 3 1 | 3 | | 0.529279 | | 1 1 | 4 1 | 4 | | -0.222301 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.051869 | | 1 1 1 1 | 3 1 1 1 | 3 1 | (-) 4 | -0.027169 | | 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | 0.026162 | | 1 1 1 1 | 9 2 1 1 | 9 2 | (-) 38 | 0.030039 | | 1 1 1 1 | 9 3 1 1 | 9 3 | (-) 39 | 0.021934 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9725 Printed all single excitations greater than 0.199256 Printed all double excitations greater than 0.017239 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 6.4113 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1467 % Double Excitation Contribution (+/-): 0.0000 % / 0.8533 % ||T1||/||T2|| : 10.7792 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 1 | 1 | | -0.348569 | | 1 1 | 3 1 | 3 | | 0.651565 | | 1 1 | 4 1 | 4 | | 0.579838 | | 1 1 | 8 1 | 8 | | -0.212575 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.038334 | | 1 1 1 1 | 3 1 1 1 | 3 1 | (-) 4 | -0.021741 | | 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | -0.039393 | | 1 1 1 1 | 9 1 1 1 | 9 1 | (-) 37 | -0.020221 | | 1 1 1 1 | 3 2 1 1 | 3 2 | (-) 5 | 0.034730 | | 1 1 1 1 | 4 3 1 1 | 4 3 | (-) 9 | 0.031343 | | 1 1 1 1 | 9 3 1 1 | 9 3 | (-) 39 | 0.027396 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9666 Printed all single excitations greater than 0.199145 Printed all double excitations greater than 0.018475 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 297 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 1 Start vector guessed from diagonal ... selected element no. 2 Start vector guessed from diagonal ... selected element no. 3 SYMMETRY CLASS NR. 2 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1646999113 4.4817125657 2 0.2492713071 6.7830173093 3 0.3291912655 8.9577500044 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -7.844002846480482 @@ 2 2 -7.759431450705433 @@ 2 3 -7.679511492267812 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.4817 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.6969 % Double Excitation Contribution : 5.3031 % ||T1||/||T2|| : 4.2257 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 1 | 1 | | 0.851567 | | 2 1 | 2 1 | 2 | | 0.445165 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | 0.102232 | | 2 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.099832 | | 2 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.083908 | | 2 1 1 1 | 9 1 1 1 | 9 1 | 9 | 0.078916 | | 2 1 1 1 | 1 3 1 1 | 1 3 | 23 | 0.057880 | | 2 1 1 1 | 2 3 1 1 | 2 3 | 24 | -0.047367 | | 2 1 1 1 | 4 3 1 1 | 4 3 | 26 | 0.056484 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9828 Printed all single excitations greater than 0.194625 Printed all double excitations greater than 0.046057 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.7830 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.1035 % Double Excitation Contribution : 4.8965 % ||T1||/||T2|| : 4.4071 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 1 | 1 | | -0.466133 | | 2 1 | 2 1 | 2 | | 0.835593 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.051128 | | 2 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.061840 | | 2 1 1 1 | 3 1 1 1 | 3 1 | 3 | 0.044854 | | 2 1 1 1 | 1 3 1 1 | 1 3 | 23 | 0.092714 | | 2 1 1 1 | 2 3 1 1 | 2 3 | 24 | -0.093148 | | 2 1 1 1 | 4 3 1 1 | 4 3 | 26 | 0.082929 | | 2 1 1 1 | 9 3 1 1 | 9 3 | 31 | 0.081332 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9771 Printed all single excitations greater than 0.195042 Printed all double excitations greater than 0.044256 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.9578 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.7708 % Double Excitation Contribution : 4.2292 % ||T1||/||T2|| : 4.7587 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 3 1 | 3 | | 0.965067 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.043760 | | 2 1 1 1 | 1 3 1 1 | 1 3 | 23 | -0.043179 | | 2 1 1 1 | 1 5 1 1 | 1 5 | 45 | 0.076547 | | 2 1 1 1 | 2 5 1 1 | 2 5 | 46 | -0.087349 | | 2 1 1 1 | 4 5 1 1 | 4 5 | 48 | 0.077160 | | 2 1 1 1 | 6 5 1 1 | 6 5 | 50 | -0.052362 | | 2 1 1 1 | 9 5 1 1 | 9 5 | 53 | 0.084691 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9821 Printed all single excitations greater than 0.195725 Printed all double excitations greater than 0.041130 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 583 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 1 Start vector guessed from diagonal ... selected element no. 2 Start vector guessed from diagonal ... selected element no. 3 SYMMETRY CLASS NR. 2 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1519099661 4.1336804518 2 0.2447180846 6.6591178233 3 0.3038683577 8.2686786313 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -7.856792791718586 @@ 2 2 -7.763984673175118 @@ 2 3 -7.704834400054345 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.1337 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3065 % Double Excitation Contribution (+/-): 0.0000 % / 0.6935 % ||T1||/||T2|| : 11.9662 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 1 | 1 | | 0.808698 | | 2 1 | 2 1 | 2 | | 0.501824 | | 2 1 | 3 1 | 3 | | 0.270778 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.033862 | | 2 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.037786 | | 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.028753 | | 2 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.034514 | | 2 1 1 1 | 9 3 1 1 | 9 3 | (-) 31 | -0.018955 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9920 Printed all single excitations greater than 0.199305 Printed all double excitations greater than 0.016656 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.6591 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9287 % Double Excitation Contribution (+/-): 0.0000 % / 1.0713 % ||T1||/||T2|| : 9.6095 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 1 | 1 | | -0.564272 | | 2 1 | 2 1 | 2 | | 0.769520 | | 2 1 | 3 1 | 3 | | 0.215811 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.034377 | | 2 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.038621 | | 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | 0.026051 | | 2 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | 0.028948 | | 2 1 1 1 | 1 3 1 1 | 1 3 | (-) 23 | -0.036666 | | 2 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | 0.038415 | | 2 1 1 1 | 4 3 1 1 | 4 3 | (-) 26 | -0.028141 | | 2 1 1 1 | 9 3 1 1 | 9 3 | (-) 31 | -0.032163 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9828 Printed all single excitations greater than 0.198926 Printed all double excitations greater than 0.020701 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.2687 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1877 % Double Excitation Contribution (+/-): 0.0000 % / 0.8123 % ||T1||/||T2|| : 11.0503 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 2 1 | 2 | | -0.322745 | | 2 1 | 3 1 | 3 | | 0.923342 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 3 1 1 | 1 3 | (-) 23 | 0.019132 | | 2 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | -0.022060 | | 2 1 1 1 | 4 3 1 1 | 4 3 | (-) 26 | 0.020184 | | 2 1 1 1 | 9 3 1 1 | 9 3 | (-) 31 | 0.018515 | | 2 1 1 1 | 1 5 1 1 | 1 5 | (-) 45 | -0.039978 | | 2 1 1 1 | 2 5 1 1 | 2 5 | (-) 46 | 0.038691 | | 2 1 1 1 | 4 5 1 1 | 4 5 | (-) 48 | -0.029821 | | 2 1 1 1 | 9 5 1 1 | 9 5 | (-) 53 | -0.034069 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9816 Printed all single excitations greater than 0.199186 Printed all double excitations greater than 0.018025 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 297 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 1 Start vector guessed from diagonal ... selected element no. 2 Start vector guessed from diagonal ... selected element no. 3 SYMMETRY CLASS NR. 3 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1646999113 4.4817125657 2 0.2492713071 6.7830173093 3 0.3291912655 8.9577500044 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -7.844002846480481 @@ 3 2 -7.759431450705431 @@ 3 3 -7.679511492267812 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.4817 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.6969 % Double Excitation Contribution : 5.3031 % ||T1||/||T2|| : 4.2257 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 1 | 1 | | 0.851567 | | 3 1 | 2 1 | 2 | | 0.445165 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | 0.102232 | | 3 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.099832 | | 3 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.083908 | | 3 1 1 1 | 9 1 1 1 | 9 1 | 9 | 0.078916 | | 3 1 1 1 | 1 3 1 1 | 1 3 | 23 | 0.057880 | | 3 1 1 1 | 2 3 1 1 | 2 3 | 24 | -0.047367 | | 3 1 1 1 | 4 3 1 1 | 4 3 | 26 | 0.056484 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9828 Printed all single excitations greater than 0.194625 Printed all double excitations greater than 0.046057 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.7830 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.1035 % Double Excitation Contribution : 4.8965 % ||T1||/||T2|| : 4.4071 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 1 | 1 | | -0.466133 | | 3 1 | 2 1 | 2 | | 0.835593 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.051128 | | 3 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.061840 | | 3 1 1 1 | 3 1 1 1 | 3 1 | 3 | 0.044854 | | 3 1 1 1 | 1 3 1 1 | 1 3 | 23 | 0.092714 | | 3 1 1 1 | 2 3 1 1 | 2 3 | 24 | -0.093148 | | 3 1 1 1 | 4 3 1 1 | 4 3 | 26 | 0.082929 | | 3 1 1 1 | 9 3 1 1 | 9 3 | 31 | 0.081332 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9771 Printed all single excitations greater than 0.195042 Printed all double excitations greater than 0.044256 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.9578 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.7708 % Double Excitation Contribution : 4.2292 % ||T1||/||T2|| : 4.7587 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 3 1 | 3 | | 0.965067 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.043760 | | 3 1 1 1 | 1 3 1 1 | 1 3 | 23 | -0.043179 | | 3 1 1 1 | 1 5 1 1 | 1 5 | 45 | 0.076547 | | 3 1 1 1 | 2 5 1 1 | 2 5 | 46 | -0.087349 | | 3 1 1 1 | 4 5 1 1 | 4 5 | 48 | 0.077160 | | 3 1 1 1 | 6 5 1 1 | 6 5 | 50 | -0.052362 | | 3 1 1 1 | 9 5 1 1 | 9 5 | 53 | 0.084691 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9821 Printed all single excitations greater than 0.195725 Printed all double excitations greater than 0.041130 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 583 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 1 Start vector guessed from diagonal ... selected element no. 2 Start vector guessed from diagonal ... selected element no. 3 SYMMETRY CLASS NR. 3 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1519099661 4.1336804518 2 0.2447180846 6.6591178233 3 0.3038683577 8.2686786313 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -7.856792791718584 @@ 3 2 -7.763984673175119 @@ 3 3 -7.704834400054347 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.1337 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3065 % Double Excitation Contribution (+/-): 0.0000 % / 0.6935 % ||T1||/||T2|| : 11.9662 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 1 | 1 | | 0.808698 | | 3 1 | 2 1 | 2 | | 0.501824 | | 3 1 | 3 1 | 3 | | 0.270778 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.033862 | | 3 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.037786 | | 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.028753 | | 3 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.034514 | | 3 1 1 1 | 9 3 1 1 | 9 3 | (-) 31 | -0.018955 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9920 Printed all single excitations greater than 0.199305 Printed all double excitations greater than 0.016656 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.6591 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9287 % Double Excitation Contribution (+/-): 0.0000 % / 1.0713 % ||T1||/||T2|| : 9.6095 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 1 | 1 | | -0.564272 | | 3 1 | 2 1 | 2 | | 0.769520 | | 3 1 | 3 1 | 3 | | 0.215811 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.034377 | | 3 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.038621 | | 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | 0.026051 | | 3 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | 0.028948 | | 3 1 1 1 | 1 3 1 1 | 1 3 | (-) 23 | -0.036666 | | 3 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | 0.038415 | | 3 1 1 1 | 4 3 1 1 | 4 3 | (-) 26 | -0.028141 | | 3 1 1 1 | 9 3 1 1 | 9 3 | (-) 31 | -0.032163 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9828 Printed all single excitations greater than 0.198926 Printed all double excitations greater than 0.020701 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.2687 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1877 % Double Excitation Contribution (+/-): 0.0000 % / 0.8123 % ||T1||/||T2|| : 11.0503 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 2 1 | 2 | | -0.322745 | | 3 1 | 3 1 | 3 | | 0.923342 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 3 1 1 | 1 3 | (-) 23 | 0.019132 | | 3 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | -0.022060 | | 3 1 1 1 | 4 3 1 1 | 4 3 | (-) 26 | 0.020184 | | 3 1 1 1 | 9 3 1 1 | 9 3 | (-) 31 | 0.018515 | | 3 1 1 1 | 1 5 1 1 | 1 5 | (-) 45 | -0.039978 | | 3 1 1 1 | 2 5 1 1 | 2 5 | (-) 46 | 0.038691 | | 3 1 1 1 | 4 5 1 1 | 4 5 | (-) 48 | -0.029821 | | 3 1 1 1 | 9 5 1 1 | 9 5 | (-) 53 | -0.034069 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9816 Printed all single excitations greater than 0.199186 Printed all double excitations greater than 0.018025 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 213 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 1 Start vector guessed from diagonal ... selected element no. 5 Start vector guessed from diagonal ... selected element no. 16 SYMMETRY CLASS NR. 4 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3236395743 8.8066808005 2 0.6391737173 17.3928015983 3 0.7234566253 19.6862561913 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -7.685063183527994 @@ 4 2 -7.369529040482457 @@ 4 3 -7.285246132442271 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.8067 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.9073 % Double Excitation Contribution : 5.0927 % ||T1||/||T2|| : 4.3170 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 1 | 1 | | 0.971606 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 1 1 1 | 1 1 | 122 | 0.104680 | | 4 1 1 1 | 2 1 1 1 | 2 1 | 123 | -0.103658 | | 4 1 1 1 | 4 1 1 1 | 4 1 | 125 | 0.096495 | | 4 1 1 1 | 1 3 1 1 | 1 3 | 130 | 0.085811 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9912 Printed all single excitations greater than 0.194841 Printed all double excitations greater than 0.045134 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 : 0.0978 % Double Excitation Contribution : 99.9022 % ||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 1 | 1 | | 0.031148 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 1 1 | 1 1 | 1 | 0.999362 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9998 Printed all single excitations greater than 0.006255 Printed all double excitations greater than 0.199902 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.6863 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 2.1477 % Double Excitation Contribution : 97.8523 % ||T1||/||T2|| : 0.1481 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 1 | 1 | | 0.046750 | | 4 1 | 2 1 | 2 | | 0.109686 | | 4 1 | 3 1 | 3 | | -0.085205 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | 0.698454 | | 3 2 1 1 | 1 2 1 1 | 1 2 | 12 | 0.698447 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9986 Printed all single excitations greater than 0.029310 Printed all double excitations greater than 0.197841 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 422 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 1 Start vector guessed from diagonal ... selected element no.214 Start vector guessed from diagonal ... selected element no.225 SYMMETRY CLASS NR. 4 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3248657604 8.8400470232 2 0.6388343040 17.3835656933 3 0.7236369762 19.6911637882 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -7.683836997370623 @@ 4 2 -7.369868453757190 @@ 4 3 -7.285065781567597 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.8400 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1037 % Double Excitation Contribution (+/-): 0.0000 % / 0.8963 % ||T1||/||T2|| : 10.5149 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 1 | 1 | | 0.992325 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 1 1 1 | 1 1 | (-) 122 | -0.044861 | | 4 1 1 1 | 2 1 1 1 | 2 1 | (-) 123 | 0.047157 | | 4 1 1 1 | 4 1 1 1 | 4 1 | (-) 125 | -0.039444 | | 4 1 1 1 | 2 2 1 1 | 2 2 | (-) 127 | 0.020170 | | 4 1 1 1 | 1 3 1 1 | 1 3 | (-) 130 | -0.043376 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9964 Printed all single excitations greater than 0.199102 Printed all double excitations greater than 0.018935 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 1 1 | 1 1 | (-) 1 | 1.000000 | +=============================================================================+ Norm of Printed Amplitude Vector : 1.0000 Printed all single excitations greater than 0.001000 Printed all double excitations greater than 0.200000 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.6912 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.2257 % Double Excitation Contribution (+/-): 0.0000 % / 98.7743 % ||T1||/||T2|| : 0.1114 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 2 1 | 2 | | -0.093977 | | 4 1 | 3 1 | 3 | | 0.058494 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.702687 | | 3 2 1 1 | 1 2 1 1 | 1 2 | (-) 12 | 0.702761 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9999 Printed all single excitations greater than 0.022142 Printed all double excitations greater than 0.198771 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 22 Number of t2 amplitudes : 395 Total number of amplitudes in ccsd : 417 Iter. 1: Coupled cluster RSTAR energy : -8.0087027577796732 Iter. 1: Coupled cluster CCSD energy : -8.0142282836845347 Iter. 2: Coupled cluster CCSD energy : -8.0171621496129664 Iter. 3: Coupled cluster CCSD energy : -8.0173008509349533 Iter. 4: Coupled cluster CCSD energy : -8.0173884167779566 Iter. 5: Coupled cluster CCSD energy : -8.0173952540576767 Iter. 6: Coupled cluster CCSD energy : -8.0173949792908985 Iter. 7: Coupled cluster CCSD energy : -8.0173962022855623 Iter. 8: Coupled cluster CCSD energy : -8.0173974805653145 Iter. 9: Coupled cluster CCSD energy : -8.0173973160748488 Iter. 10: Coupled cluster CCSD energy : -8.0173972566452196 Iter. 11: Coupled cluster CCSD energy : -8.0173972499331558 CCSD energy converged to within 0.10D-07 is -8.017397249933 Final 2-norm of the CC vector function: 9.31693565D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -7.9811688097 Total RSTAR energy: -8.0087027578 Total CCSD energy: -8.0173972499 +--------------------------------------------+ ! Calculating singlet intermediates for CCLR ! +--------------------------------------------+ E-intermediates calculated Fock-intermediate calculated Gamma-intermediate calculated BF-intermediate calculated C-intermediate calculated D-intermediate calculated +--------------------------------------------+ ! Calculating triplet intermediates for CCLR ! +--------------------------------------------+ Triplet D and CD intermediate calculated ******************************************************************* * * *---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------* * * *---------- CALCULATION OF EXCITATION ENERGIES >---------* * * ******************************************************************* +---------------------------+ ! CCSD Excitation Energies ! +---------------------------+ -------------------------- Symmetry class Nr.: 1 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 417 Converging for 3 roots. Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 1 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1191363344 3.2418645694 2 0.2223199264 6.0496329359 3 0.2374128501 6.4603322794 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -7.898260915507469 @@ 1 2 -7.795077323491059 @@ 1 3 -7.779984399871133 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.2419 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.2295 % Double Excitation Contribution : 10.7705 % ||T1||/||T2|| : 2.8783 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 1 | 1 | | 0.888152 | | 1 1 | 2 1 | 2 | | -0.217038 | | 1 1 | 3 1 | 3 | | 0.212157 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 1 1 | 1 1 | 1 | 0.126206 | | 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.168278 | | 1 1 1 1 | 4 1 1 1 | 4 1 | 7 | 0.143504 | | 1 1 1 1 | 6 1 1 1 | 6 1 | 16 | -0.071194 | | 1 1 1 1 | 9 1 1 1 | 9 1 | 37 | 0.147633 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9862 Printed all single excitations greater than 0.188923 Printed all double excitations greater than 0.065637 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.0496 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.8548 % Double Excitation Contribution : 9.1452 % ||T1||/||T2|| : 3.1519 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 1 | 2 | | 0.770409 | | 1 1 | 3 1 | 3 | | 0.550881 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.088344 | | 1 1 1 1 | 3 1 1 1 | 3 1 | 4 | 0.068497 | | 1 1 1 1 | 2 2 1 1 | 2 2 | 3 | -0.117102 | | 1 1 1 1 | 3 2 1 1 | 3 2 | 5 | -0.119260 | | 1 1 1 1 | 4 2 1 1 | 4 2 | 8 | 0.090792 | | 1 1 1 1 | 6 2 1 1 | 6 2 | 17 | -0.062230 | | 1 1 1 1 | 9 2 1 1 | 9 2 | 38 | 0.117756 | | 1 1 1 1 | 4 3 1 1 | 4 3 | 9 | 0.064467 | | 1 1 1 1 | 9 3 1 1 | 9 3 | 39 | 0.088869 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9877 Printed all single excitations greater than 0.190636 Printed all double excitations greater than 0.060482 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 6.4603 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.7369 % Double Excitation Contribution : 9.2631 % ||T1||/||T2|| : 3.1298 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 1 | 1 | | -0.319129 | | 1 1 | 2 1 | 2 | | -0.493940 | | 1 1 | 3 1 | 3 | | 0.731321 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 1 1 | 3 1 | 4 | 0.120511 | | 1 1 1 1 | 2 2 1 1 | 2 2 | 3 | 0.076269 | | 1 1 1 1 | 3 2 1 1 | 3 2 | 5 | -0.095068 | | 1 1 1 1 | 4 2 1 1 | 4 2 | 8 | -0.090136 | | 1 1 1 1 | 9 2 1 1 | 9 2 | 38 | -0.085830 | | 1 1 1 1 | 4 3 1 1 | 4 3 | 9 | 0.103161 | | 1 1 1 1 | 9 3 1 1 | 9 3 | 39 | 0.125467 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9757 Printed all single excitations greater than 0.190512 Printed all double excitations greater than 0.060871 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 812 Converging for 3 roots. Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 1 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1041271592 2.8334441358 2 0.2000150370 5.4426860199 3 0.2308144483 6.2807806347 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -7.913270090728188 @@ 1 2 -7.817382212922630 @@ 1 3 -7.786582801604649 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.8334 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5961 % Double Excitation Contribution (+/-): 0.0000 % / 1.4039 % ||T1||/||T2|| : 8.3803 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 1 | 1 | | 0.877631 | | 1 1 | 2 1 | 2 | | -0.345360 | | 1 1 | 4 1 | 4 | | 0.237756 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.042781 | | 1 1 1 1 | 3 1 1 1 | 3 1 | (-) 4 | -0.026397 | | 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | 0.049823 | | 1 1 1 1 | 6 1 1 1 | 6 1 | (-) 16 | -0.028401 | | 1 1 1 1 | 9 1 1 1 | 9 1 | (-) 37 | 0.067925 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9780 Printed all single excitations greater than 0.198591 Printed all double excitations greater than 0.023697 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.4427 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2271 % Double Excitation Contribution (+/-): 0.0000 % / 1.7729 % ||T1||/||T2|| : 7.4434 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 1 | 1 | | 0.249565 | | 1 1 | 2 1 | 2 | | 0.728019 | | 1 1 | 3 1 | 3 | | 0.538900 | | 1 1 | 4 1 | 4 | | -0.222385 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.067980 | | 1 1 1 1 | 3 1 1 1 | 3 1 | (-) 4 | -0.040933 | | 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | 0.034324 | | 1 1 1 1 | 9 1 1 1 | 9 1 | (-) 37 | 0.030704 | | 1 1 1 1 | 4 2 1 1 | 4 2 | (-) 8 | 0.027231 | | 1 1 1 1 | 9 2 1 1 | 9 2 | (-) 38 | 0.049407 | | 1 1 1 1 | 4 3 1 1 | 4 3 | (-) 9 | 0.030057 | | 1 1 1 1 | 9 3 1 1 | 9 3 | (-) 39 | 0.041030 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9728 Printed all single excitations greater than 0.198219 Printed all double excitations greater than 0.026630 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 6.2808 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8250 % Double Excitation Contribution (+/-): 0.0000 % / 2.1750 % ||T1||/||T2|| : 6.7065 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 1 | 1 | | -0.348245 | | 1 1 | 2 1 | 2 | | -0.207377 | | 1 1 | 3 1 | 3 | | 0.670491 | | 1 1 | 4 1 | 4 | | 0.541686 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.044991 | | 1 1 1 1 | 3 1 1 1 | 3 1 | (-) 4 | -0.036344 | | 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | -0.058977 | | 1 1 1 1 | 9 1 1 1 | 9 1 | (-) 37 | -0.037326 | | 1 1 1 1 | 3 2 1 1 | 3 2 | (-) 5 | 0.053009 | | 1 1 1 1 | 4 3 1 1 | 4 3 | (-) 9 | 0.053260 | | 1 1 1 1 | 9 3 1 1 | 9 3 | (-) 39 | 0.053892 | | 1 1 1 1 | 9 4 1 1 | 9 4 | (-) 40 | 0.031333 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9618 Printed all single excitations greater than 0.197813 Printed all double excitations greater than 0.029496 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 297 Converging for 3 roots. Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 2 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1555840913 4.2336584856 2 0.2419872278 6.5848074288 3 0.3197327447 8.7003705600 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -7.861813158621827 @@ 2 2 -7.775410022163118 @@ 2 3 -7.697664505254068 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.2337 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 88.8926 % Double Excitation Contribution : 11.1074 % ||T1||/||T2|| : 2.8290 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 1 | 1 | | 0.813460 | | 2 1 | 2 1 | 2 | | 0.447636 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | 0.120353 | | 2 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.129856 | | 2 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.123395 | | 2 1 1 1 | 9 1 1 1 | 9 1 | 9 | 0.139656 | | 2 1 1 1 | 1 3 1 1 | 1 3 | 23 | 0.073333 | | 2 1 1 1 | 2 3 1 1 | 2 3 | 24 | -0.072807 | | 2 1 1 1 | 4 3 1 1 | 4 3 | 26 | 0.082114 | | 2 1 1 1 | 9 3 1 1 | 9 3 | 31 | 0.078995 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9756 Printed all single excitations greater than 0.188566 Printed all double excitations greater than 0.066656 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.5848 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.8642 % Double Excitation Contribution : 10.1358 % ||T1||/||T2|| : 2.9776 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 1 | 1 | | -0.479191 | | 2 1 | 2 1 | 2 | | 0.795405 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.076233 | | 2 1 1 1 | 9 1 1 1 | 9 1 | 9 | -0.078469 | | 2 1 1 1 | 1 3 1 1 | 1 3 | 23 | 0.115734 | | 2 1 1 1 | 2 3 1 1 | 2 3 | 24 | -0.122218 | | 2 1 1 1 | 4 3 1 1 | 4 3 | 26 | 0.124495 | | 2 1 1 1 | 9 3 1 1 | 9 3 | 31 | 0.136751 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9679 Printed all single excitations greater than 0.189593 Printed all double excitations greater than 0.063674 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.7004 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.7810 % Double Excitation Contribution : 10.2190 % ||T1||/||T2|| : 2.9641 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 3 1 | 3 | | 0.930064 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 5 1 1 | 1 5 | 45 | 0.120789 | | 2 1 1 1 | 2 5 1 1 | 2 5 | 46 | -0.142103 | | 2 1 1 1 | 4 5 1 1 | 4 5 | 48 | 0.135385 | | 2 1 1 1 | 6 5 1 1 | 6 5 | 50 | -0.087448 | | 2 1 1 1 | 9 5 1 1 | 9 5 | 53 | 0.157717 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9750 Printed all single excitations greater than 0.189506 Printed all double excitations greater than 0.063934 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 583 Converging for 3 roots. Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 2 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1450982635 3.9483245959 2 0.2383835889 6.4867474264 3 0.2976202061 8.0986577779 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -7.872298986446786 @@ 2 2 -7.779013661052181 @@ 2 3 -7.719777043793627 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.9483 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8296 % Double Excitation Contribution (+/-): 0.0000 % / 2.1704 % ||T1||/||T2|| : 6.7137 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 1 | 1 | | 0.802980 | | 2 1 | 2 1 | 2 | | 0.504159 | | 2 1 | 3 1 | 3 | | 0.256366 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.052211 | | 2 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.058005 | | 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.052998 | | 2 1 1 1 | 6 1 1 1 | 6 1 | (-) 6 | 0.029481 | | 2 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.064252 | | 2 1 1 1 | 1 3 1 1 | 1 3 | (-) 23 | -0.031168 | | 2 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | 0.033171 | | 2 1 1 1 | 4 3 1 1 | 4 3 | (-) 26 | -0.034217 | | 2 1 1 1 | 9 3 1 1 | 9 3 | (-) 31 | -0.038039 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9916 Printed all single excitations greater than 0.197818 Printed all double excitations greater than 0.029465 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.4867 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.5198 % Double Excitation Contribution (+/-): 0.0000 % / 2.4802 % ||T1||/||T2|| : 6.2705 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 1 | 1 | | -0.561088 | | 2 1 | 2 1 | 2 | | 0.767793 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.039401 | | 2 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.045849 | | 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | 0.037899 | | 2 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | 0.049989 | | 2 1 1 1 | 1 3 1 1 | 1 3 | (-) 23 | -0.051894 | | 2 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | 0.056930 | | 2 1 1 1 | 4 3 1 1 | 4 3 | (-) 26 | -0.051586 | | 2 1 1 1 | 9 3 1 1 | 9 3 | (-) 31 | -0.060873 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9614 Printed all single excitations greater than 0.197504 Printed all double excitations greater than 0.031497 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.0987 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7970 % Double Excitation Contribution (+/-): 0.0000 % / 2.2030 % ||T1||/||T2|| : 6.6627 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 2 1 | 2 | | -0.285452 | | 2 1 | 3 1 | 3 | | 0.929099 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 9 3 1 1 | 9 3 | (-) 31 | 0.031786 | | 2 1 1 1 | 1 5 1 1 | 1 5 | (-) 45 | -0.062977 | | 2 1 1 1 | 2 5 1 1 | 2 5 | (-) 46 | 0.063265 | | 2 1 1 1 | 4 5 1 1 | 4 5 | (-) 48 | -0.054941 | | 2 1 1 1 | 9 5 1 1 | 9 5 | (-) 53 | -0.065075 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9803 Printed all single excitations greater than 0.197785 Printed all double excitations greater than 0.029685 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 297 Converging for 3 roots. Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 3 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1555840913 4.2336584856 2 0.2419872278 6.5848074288 3 0.3197327447 8.7003705600 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -7.861813158621826 @@ 3 2 -7.775410022163116 @@ 3 3 -7.697664505254069 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.2337 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 88.8926 % Double Excitation Contribution : 11.1074 % ||T1||/||T2|| : 2.8290 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 1 | 1 | | 0.813460 | | 3 1 | 2 1 | 2 | | 0.447636 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | 0.120353 | | 3 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.129856 | | 3 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.123395 | | 3 1 1 1 | 9 1 1 1 | 9 1 | 9 | 0.139656 | | 3 1 1 1 | 1 3 1 1 | 1 3 | 23 | 0.073333 | | 3 1 1 1 | 2 3 1 1 | 2 3 | 24 | -0.072807 | | 3 1 1 1 | 4 3 1 1 | 4 3 | 26 | 0.082114 | | 3 1 1 1 | 9 3 1 1 | 9 3 | 31 | 0.078995 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9756 Printed all single excitations greater than 0.188566 Printed all double excitations greater than 0.066656 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.5848 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.8642 % Double Excitation Contribution : 10.1358 % ||T1||/||T2|| : 2.9776 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 1 | 1 | | -0.479191 | | 3 1 | 2 1 | 2 | | 0.795405 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.076233 | | 3 1 1 1 | 9 1 1 1 | 9 1 | 9 | -0.078469 | | 3 1 1 1 | 1 3 1 1 | 1 3 | 23 | 0.115734 | | 3 1 1 1 | 2 3 1 1 | 2 3 | 24 | -0.122218 | | 3 1 1 1 | 4 3 1 1 | 4 3 | 26 | 0.124495 | | 3 1 1 1 | 9 3 1 1 | 9 3 | 31 | 0.136751 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9679 Printed all single excitations greater than 0.189593 Printed all double excitations greater than 0.063674 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.7004 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.7810 % Double Excitation Contribution : 10.2190 % ||T1||/||T2|| : 2.9641 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 3 1 | 3 | | 0.930064 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 5 1 1 | 1 5 | 45 | 0.120789 | | 3 1 1 1 | 2 5 1 1 | 2 5 | 46 | -0.142103 | | 3 1 1 1 | 4 5 1 1 | 4 5 | 48 | 0.135385 | | 3 1 1 1 | 6 5 1 1 | 6 5 | 50 | -0.087448 | | 3 1 1 1 | 9 5 1 1 | 9 5 | 53 | 0.157717 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9750 Printed all single excitations greater than 0.189506 Printed all double excitations greater than 0.063934 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 583 Converging for 3 roots. Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 3 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1450982635 3.9483245959 2 0.2383835889 6.4867474264 3 0.2976202061 8.0986577779 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -7.872298986446786 @@ 3 2 -7.779013661052181 @@ 3 3 -7.719777043793629 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.9483 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8296 % Double Excitation Contribution (+/-): 0.0000 % / 2.1704 % ||T1||/||T2|| : 6.7137 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 1 | 1 | | 0.802980 | | 3 1 | 2 1 | 2 | | 0.504159 | | 3 1 | 3 1 | 3 | | 0.256366 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.052211 | | 3 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.058005 | | 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.052998 | | 3 1 1 1 | 6 1 1 1 | 6 1 | (-) 6 | 0.029481 | | 3 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.064252 | | 3 1 1 1 | 1 3 1 1 | 1 3 | (-) 23 | -0.031168 | | 3 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | 0.033171 | | 3 1 1 1 | 4 3 1 1 | 4 3 | (-) 26 | -0.034217 | | 3 1 1 1 | 9 3 1 1 | 9 3 | (-) 31 | -0.038039 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9916 Printed all single excitations greater than 0.197818 Printed all double excitations greater than 0.029465 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.4867 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.5198 % Double Excitation Contribution (+/-): 0.0000 % / 2.4802 % ||T1||/||T2|| : 6.2705 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 1 | 1 | | -0.561088 | | 3 1 | 2 1 | 2 | | 0.767793 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.039401 | | 3 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.045849 | | 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | 0.037899 | | 3 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | 0.049989 | | 3 1 1 1 | 1 3 1 1 | 1 3 | (-) 23 | -0.051894 | | 3 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | 0.056930 | | 3 1 1 1 | 4 3 1 1 | 4 3 | (-) 26 | -0.051586 | | 3 1 1 1 | 9 3 1 1 | 9 3 | (-) 31 | -0.060873 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9614 Printed all single excitations greater than 0.197504 Printed all double excitations greater than 0.031497 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.0987 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7970 % Double Excitation Contribution (+/-): 0.0000 % / 2.2030 % ||T1||/||T2|| : 6.6627 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 2 1 | 2 | | -0.285452 | | 3 1 | 3 1 | 3 | | 0.929099 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 9 3 1 1 | 9 3 | (-) 31 | 0.031786 | | 3 1 1 1 | 1 5 1 1 | 1 5 | (-) 45 | -0.062977 | | 3 1 1 1 | 2 5 1 1 | 2 5 | (-) 46 | 0.063265 | | 3 1 1 1 | 4 5 1 1 | 4 5 | (-) 48 | -0.054941 | | 3 1 1 1 | 9 5 1 1 | 9 5 | (-) 53 | -0.065075 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9803 Printed all single excitations greater than 0.197785 Printed all double excitations greater than 0.029685 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 213 Converging for 3 roots. Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 4 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3154005770 8.5824862816 2 0.5467329058 14.8773591587 3 0.6626981833 18.0329348801 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -7.701996672902169 @@ 4 2 -7.470664344177360 @@ 4 3 -7.354699066665535 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.5825 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.5182 % Double Excitation Contribution : 10.4818 % ||T1||/||T2|| : 2.9224 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 1 | 1 | | 0.943364 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 1 1 1 | 1 1 | 122 | 0.132957 | | 4 1 1 1 | 2 1 1 1 | 2 1 | 123 | -0.144607 | | 4 1 1 1 | 4 1 1 1 | 4 1 | 125 | 0.138528 | | 4 1 1 1 | 2 2 1 1 | 2 2 | 127 | -0.074018 | | 4 1 1 1 | 1 3 1 1 | 1 3 | 130 | 0.157916 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9890 Printed all single excitations greater than 0.189228 Printed all double excitations greater than 0.064751 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.8774 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.7190 % Double Excitation Contribution : 99.2810 % ||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 1 | 3 | | 0.084101 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 1 1 | 1 1 | 1 | -0.460253 | | 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | -0.367063 | | 3 2 1 1 | 3 1 1 1 | 3 1 | 3 | -0.318007 | | 3 2 1 1 | 1 2 1 1 | 1 2 | 12 | -0.367062 | | 3 2 1 1 | 2 2 1 1 | 2 2 | 13 | -0.234360 | | 3 2 1 1 | 3 2 1 1 | 3 2 | 14 | -0.223244 | | 3 2 1 1 | 1 3 1 1 | 1 3 | 23 | -0.318006 | | 3 2 1 1 | 2 3 1 1 | 2 3 | 24 | -0.223244 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9194 Printed all single excitations greater than 0.016959 Printed all double excitations greater than 0.199280 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 18.0329 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.7577 % Double Excitation Contribution : 98.2423 % ||T1||/||T2|| : 0.1338 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 2 1 | 2 | | -0.037148 | | 4 1 | 3 1 | 3 | | 0.127216 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 1 1 | 1 1 | 1 | 0.532511 | | 3 2 1 1 | 2 2 1 1 | 2 2 | 13 | -0.538333 | | 3 2 1 1 | 3 2 1 1 | 3 2 | 14 | -0.328803 | | 3 2 1 1 | 2 3 1 1 | 2 3 | 24 | -0.328805 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.8984 Printed all single excitations greater than 0.026516 Printed all double excitations greater than 0.198234 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 422 Converging for 3 roots. Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 4 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3152860970 8.5793711213 2 0.5408686745 14.7177853084 3 0.6429801691 17.4963804219 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -7.702111152942204 @@ 4 2 -7.476528575453003 @@ 4 3 -7.374417080792064 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.5794 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.3981 % Double Excitation Contribution (+/-): 0.0000 % / 2.6019 % ||T1||/||T2|| : 6.1183 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 1 | 1 | | 0.983731 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 1 1 1 | 1 1 | (-) 122 | -0.068413 | | 4 1 1 1 | 2 1 1 1 | 2 1 | (-) 123 | 0.074595 | | 4 1 1 1 | 4 1 1 1 | 4 1 | (-) 125 | -0.070676 | | 4 1 1 1 | 2 2 1 1 | 2 2 | (-) 127 | 0.038366 | | 4 1 1 1 | 1 3 1 1 | 1 3 | (-) 130 | -0.082118 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9956 Printed all single excitations greater than 0.197381 Printed all double excitations greater than 0.032261 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.7178 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0000 % Double Excitation Contribution (+/-): 0.0000 % / 100.0000 % ||T1||/||T2|| : 0.0000 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.467428 | | 3 2 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.371932 | | 3 2 1 1 | 3 1 1 1 | 3 1 | (-) 3 | -0.334584 | | 3 2 1 1 | 1 2 1 1 | 1 2 | (-) 12 | -0.371932 | | 3 2 1 1 | 2 2 1 1 | 2 2 | (-) 13 | -0.243535 | | 3 2 1 1 | 3 2 1 1 | 3 2 | (-) 14 | -0.239846 | | 3 2 1 1 | 1 3 1 1 | 1 3 | (-) 23 | -0.334584 | | 3 2 1 1 | 2 3 1 1 | 2 3 | (-) 24 | -0.239846 | +=============================================================================+ 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 : 17.4964 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.4154 % Double Excitation Contribution (+/-): 0.0000 % / 99.5846 % ||T1||/||T2|| : 0.0646 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 2 1 | 2 | | -0.045955 | | 4 1 | 3 1 | 3 | | 0.044548 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.525417 | | 3 2 1 1 | 3 1 1 1 | 3 1 | (-) 3 | -0.379259 | | 3 2 1 1 | 1 2 1 1 | 1 2 | (-) 12 | 0.525417 | | 3 2 1 1 | 1 3 1 1 | 1 3 | (-) 23 | 0.379259 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9186 Printed all single excitations greater than 0.012890 Printed all double excitations greater than 0.199584 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 22 Number of t2 amplitudes : 395 Total number of amplitudes in ccsd : 417 Iter. 1: Coupled cluster RSTAR energy : -8.0173972499331558 Iter. 1: Coupled cluster CC3 energy : -8.0173972610664688 Iter. 2: Coupled cluster CC3 energy : -8.0173972720932216 Iter. 3: Coupled cluster CC3 energy : -8.0173972750162381 CC3 energy converged to within 0.10D-07 is -8.017397275016 Final 2-norm of the CC vector function: 1.00721585D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -7.9811688097 Total RSTAR energy: -8.0173972499 Total CC3 energy: -8.0173972750 +--------------------------------------------+ ! Calculating singlet intermediates for CCLR ! +--------------------------------------------+ E-intermediates calculated Fock-intermediate calculated Gamma-intermediate calculated BF-intermediate calculated C-intermediate calculated D-intermediate calculated +--------------------------------------------+ ! Calculating triplet intermediates for CCLR ! +--------------------------------------------+ Triplet D and CD intermediate calculated ******************************************************************* * * *---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------* * * *---------- CALCULATION OF EXCITATION ENERGIES >---------* * * ******************************************************************* +--------------------------+ ! CC3 Excitation Energies ! +--------------------------+ -------------------------- Symmetry class Nr.: 1 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 417 Converging for 3 roots. Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 1 MULTIPLICITY 1 CC3 excitation energies with Omega= 0.237413 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1191364193 3.2418668792 2 0.2223199360 6.0496331949 3 0.2374128708 6.4603328435 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -7.898260855707967 @@ 1 2 -7.795077339058634 @@ 1 3 -7.779984404224078 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.2419 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.2295 % Double Excitation Contribution : 10.7705 % ||T1||/||T2|| : 2.8783 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 1 | 1 | | 0.888152 | | 1 1 | 2 1 | 2 | | -0.217038 | | 1 1 | 3 1 | 3 | | 0.212157 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 1 1 | 1 1 | 1 | 0.126206 | | 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.168278 | | 1 1 1 1 | 4 1 1 1 | 4 1 | 7 | 0.143504 | | 1 1 1 1 | 6 1 1 1 | 6 1 | 16 | -0.071194 | | 1 1 1 1 | 9 1 1 1 | 9 1 | 37 | 0.147633 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9862 Printed all single excitations greater than 0.188923 Printed all double excitations greater than 0.065637 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.0496 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.8548 % Double Excitation Contribution : 9.1452 % ||T1||/||T2|| : 3.1519 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 1 | 2 | | 0.770409 | | 1 1 | 3 1 | 3 | | 0.550881 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.088344 | | 1 1 1 1 | 3 1 1 1 | 3 1 | 4 | 0.068497 | | 1 1 1 1 | 2 2 1 1 | 2 2 | 3 | -0.117102 | | 1 1 1 1 | 3 2 1 1 | 3 2 | 5 | -0.119260 | | 1 1 1 1 | 4 2 1 1 | 4 2 | 8 | 0.090792 | | 1 1 1 1 | 6 2 1 1 | 6 2 | 17 | -0.062230 | | 1 1 1 1 | 9 2 1 1 | 9 2 | 38 | 0.117756 | | 1 1 1 1 | 4 3 1 1 | 4 3 | 9 | 0.064468 | | 1 1 1 1 | 9 3 1 1 | 9 3 | 39 | 0.088869 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9877 Printed all single excitations greater than 0.190636 Printed all double excitations greater than 0.060482 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 6.4603 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.7369 % Double Excitation Contribution : 9.2631 % ||T1||/||T2|| : 3.1298 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 1 | 1 | | -0.319129 | | 1 1 | 2 1 | 2 | | -0.493940 | | 1 1 | 3 1 | 3 | | 0.731320 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 1 1 | 3 1 | 4 | 0.120511 | | 1 1 1 1 | 2 2 1 1 | 2 2 | 3 | 0.076269 | | 1 1 1 1 | 3 2 1 1 | 3 2 | 5 | -0.095067 | | 1 1 1 1 | 4 2 1 1 | 4 2 | 8 | -0.090136 | | 1 1 1 1 | 9 2 1 1 | 9 2 | 38 | -0.085830 | | 1 1 1 1 | 4 3 1 1 | 4 3 | 9 | 0.103161 | | 1 1 1 1 | 9 3 1 1 | 9 3 | 39 | 0.125467 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9757 Printed all single excitations greater than 0.190512 Printed all double excitations greater than 0.060871 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= 0.237413 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.119136 3.241867 2 0.222320 6.049633 3 0.237413 6.460333 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 -7.779984404224078 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.2419 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.2295 % Double Excitation Contribution : 10.7705 % ||T1||/||T2|| : 2.8783 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 1 | 1 | | 0.888152 | | 1 1 | 2 1 | 2 | | -0.217038 | | 1 1 | 3 1 | 3 | | 0.212157 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 1 1 | 1 1 | 1 | 0.126206 | | 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.168278 | | 1 1 1 1 | 4 1 1 1 | 4 1 | 7 | 0.143504 | | 1 1 1 1 | 6 1 1 1 | 6 1 | 16 | -0.071194 | | 1 1 1 1 | 9 1 1 1 | 9 1 | 37 | 0.147633 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9862 Printed all single excitations greater than 0.188923 Printed all double excitations greater than 0.065637 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.0496 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.8548 % Double Excitation Contribution : 9.1452 % ||T1||/||T2|| : 3.1519 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 1 | 2 | | 0.770409 | | 1 1 | 3 1 | 3 | | 0.550881 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.088344 | | 1 1 1 1 | 3 1 1 1 | 3 1 | 4 | 0.068497 | | 1 1 1 1 | 2 2 1 1 | 2 2 | 3 | -0.117102 | | 1 1 1 1 | 3 2 1 1 | 3 2 | 5 | -0.119260 | | 1 1 1 1 | 4 2 1 1 | 4 2 | 8 | 0.090792 | | 1 1 1 1 | 6 2 1 1 | 6 2 | 17 | -0.062230 | | 1 1 1 1 | 9 2 1 1 | 9 2 | 38 | 0.117756 | | 1 1 1 1 | 4 3 1 1 | 4 3 | 9 | 0.064468 | | 1 1 1 1 | 9 3 1 1 | 9 3 | 39 | 0.088869 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9877 Printed all single excitations greater than 0.190636 Printed all double excitations greater than 0.060482 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 6.4603 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.7369 % Double Excitation Contribution : 9.2631 % ||T1||/||T2|| : 3.1298 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 1 | 1 | | -0.319129 | | 1 1 | 2 1 | 2 | | -0.493940 | | 1 1 | 3 1 | 3 | | 0.731320 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 1 1 | 3 1 | 4 | 0.120511 | | 1 1 1 1 | 2 2 1 1 | 2 2 | 3 | 0.076269 | | 1 1 1 1 | 3 2 1 1 | 3 2 | 5 | -0.095067 | | 1 1 1 1 | 4 2 1 1 | 4 2 | 8 | -0.090136 | | 1 1 1 1 | 9 2 1 1 | 9 2 | 38 | -0.085830 | | 1 1 1 1 | 4 3 1 1 | 4 3 | 9 | 0.103161 | | 1 1 1 1 | 9 3 1 1 | 9 3 | 39 | 0.125467 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9757 Printed all single excitations greater than 0.190512 Printed all double excitations greater than 0.060871 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= 0.222320 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.119136 3.241867 2 0.222320 6.049633 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 -7.795077339058633 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.2419 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.2295 % Double Excitation Contribution : 10.7705 % ||T1||/||T2|| : 2.8783 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 1 | 1 | | 0.888152 | | 1 1 | 2 1 | 2 | | -0.217038 | | 1 1 | 3 1 | 3 | | 0.212157 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 1 1 | 1 1 | 1 | 0.126206 | | 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.168278 | | 1 1 1 1 | 4 1 1 1 | 4 1 | 7 | 0.143504 | | 1 1 1 1 | 6 1 1 1 | 6 1 | 16 | -0.071194 | | 1 1 1 1 | 9 1 1 1 | 9 1 | 37 | 0.147633 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9862 Printed all single excitations greater than 0.188923 Printed all double excitations greater than 0.065637 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.0496 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.8548 % Double Excitation Contribution : 9.1452 % ||T1||/||T2|| : 3.1519 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 1 | 2 | | 0.770409 | | 1 1 | 3 1 | 3 | | 0.550881 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.088344 | | 1 1 1 1 | 3 1 1 1 | 3 1 | 4 | 0.068497 | | 1 1 1 1 | 2 2 1 1 | 2 2 | 3 | -0.117102 | | 1 1 1 1 | 3 2 1 1 | 3 2 | 5 | -0.119260 | | 1 1 1 1 | 4 2 1 1 | 4 2 | 8 | 0.090792 | | 1 1 1 1 | 6 2 1 1 | 6 2 | 17 | -0.062230 | | 1 1 1 1 | 9 2 1 1 | 9 2 | 38 | 0.117756 | | 1 1 1 1 | 4 3 1 1 | 4 3 | 9 | 0.064468 | | 1 1 1 1 | 9 3 1 1 | 9 3 | 39 | 0.088869 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9877 Printed all single excitations greater than 0.190636 Printed all double excitations greater than 0.060482 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.119136 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.119136 3.241867 Converged root to diff. -0.000000 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -7.898260855707967 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.2419 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.2295 % Double Excitation Contribution : 10.7705 % ||T1||/||T2|| : 2.8783 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 1 | 1 | | 0.888152 | | 1 1 | 2 1 | 2 | | -0.217038 | | 1 1 | 3 1 | 3 | | 0.212157 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 1 1 | 1 1 | 1 | 0.126206 | | 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.168278 | | 1 1 1 1 | 4 1 1 1 | 4 1 | 7 | 0.143504 | | 1 1 1 1 | 6 1 1 1 | 6 1 | 16 | -0.071194 | | 1 1 1 1 | 9 1 1 1 | 9 1 | 37 | 0.147633 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9862 Printed all single excitations greater than 0.188923 Printed all double excitations greater than 0.065637 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 812 Converging for 3 roots. Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 1 MULTIPLICITY 3 CC3 excitation energies with Omega= 0.230814 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1041271366 2.8334435198 2 0.2000151045 5.4426878560 3 0.2308144886 6.2807817299 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -7.913270138448518 @@ 1 2 -7.817382170529728 @@ 1 3 -7.786582786439349 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.8334 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5961 % Double Excitation Contribution (+/-): 0.0000 % / 1.4039 % ||T1||/||T2|| : 8.3803 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 1 | 1 | | 0.877631 | | 1 1 | 2 1 | 2 | | -0.345360 | | 1 1 | 4 1 | 4 | | 0.237756 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.042781 | | 1 1 1 1 | 3 1 1 1 | 3 1 | (-) 4 | -0.026397 | | 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | 0.049823 | | 1 1 1 1 | 6 1 1 1 | 6 1 | (-) 16 | -0.028401 | | 1 1 1 1 | 9 1 1 1 | 9 1 | (-) 37 | 0.067925 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9780 Printed all single excitations greater than 0.198591 Printed all double excitations greater than 0.023697 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.4427 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2271 % Double Excitation Contribution (+/-): 0.0000 % / 1.7729 % ||T1||/||T2|| : 7.4434 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 1 | 1 | | 0.249566 | | 1 1 | 2 1 | 2 | | 0.728018 | | 1 1 | 3 1 | 3 | | 0.538900 | | 1 1 | 4 1 | 4 | | -0.222385 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.067980 | | 1 1 1 1 | 3 1 1 1 | 3 1 | (-) 4 | -0.040933 | | 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | 0.034324 | | 1 1 1 1 | 9 1 1 1 | 9 1 | (-) 37 | 0.030704 | | 1 1 1 1 | 4 2 1 1 | 4 2 | (-) 8 | 0.027231 | | 1 1 1 1 | 9 2 1 1 | 9 2 | (-) 38 | 0.049407 | | 1 1 1 1 | 4 3 1 1 | 4 3 | (-) 9 | 0.030057 | | 1 1 1 1 | 9 3 1 1 | 9 3 | (-) 39 | 0.041030 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9728 Printed all single excitations greater than 0.198219 Printed all double excitations greater than 0.026630 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 6.2808 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8250 % Double Excitation Contribution (+/-): 0.0000 % / 2.1750 % ||T1||/||T2|| : 6.7065 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 1 | 1 | | -0.348245 | | 1 1 | 2 1 | 2 | | -0.207377 | | 1 1 | 3 1 | 3 | | 0.670490 | | 1 1 | 4 1 | 4 | | 0.541686 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.044991 | | 1 1 1 1 | 3 1 1 1 | 3 1 | (-) 4 | -0.036344 | | 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | -0.058977 | | 1 1 1 1 | 9 1 1 1 | 9 1 | (-) 37 | -0.037326 | | 1 1 1 1 | 3 2 1 1 | 3 2 | (-) 5 | 0.053009 | | 1 1 1 1 | 4 3 1 1 | 4 3 | (-) 9 | 0.053260 | | 1 1 1 1 | 9 3 1 1 | 9 3 | (-) 39 | 0.053892 | | 1 1 1 1 | 9 4 1 1 | 9 4 | (-) 40 | 0.031333 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9618 Printed all single excitations greater than 0.197813 Printed all double excitations greater than 0.029496 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= 0.230814 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.104127 2.833444 2 0.200015 5.442688 3 0.230814 6.280782 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 -7.786582786439349 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.8334 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5961 % Double Excitation Contribution (+/-): 0.0000 % / 1.4039 % ||T1||/||T2|| : 8.3803 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 1 | 1 | | 0.877631 | | 1 1 | 2 1 | 2 | | -0.345360 | | 1 1 | 4 1 | 4 | | 0.237756 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.042781 | | 1 1 1 1 | 3 1 1 1 | 3 1 | (-) 4 | -0.026397 | | 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | 0.049823 | | 1 1 1 1 | 6 1 1 1 | 6 1 | (-) 16 | -0.028401 | | 1 1 1 1 | 9 1 1 1 | 9 1 | (-) 37 | 0.067925 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9780 Printed all single excitations greater than 0.198591 Printed all double excitations greater than 0.023697 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.4427 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2271 % Double Excitation Contribution (+/-): 0.0000 % / 1.7729 % ||T1||/||T2|| : 7.4434 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 1 | 1 | | 0.249566 | | 1 1 | 2 1 | 2 | | 0.728018 | | 1 1 | 3 1 | 3 | | 0.538900 | | 1 1 | 4 1 | 4 | | -0.222385 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.067980 | | 1 1 1 1 | 3 1 1 1 | 3 1 | (-) 4 | -0.040933 | | 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | 0.034324 | | 1 1 1 1 | 9 1 1 1 | 9 1 | (-) 37 | 0.030704 | | 1 1 1 1 | 4 2 1 1 | 4 2 | (-) 8 | 0.027231 | | 1 1 1 1 | 9 2 1 1 | 9 2 | (-) 38 | 0.049407 | | 1 1 1 1 | 4 3 1 1 | 4 3 | (-) 9 | 0.030057 | | 1 1 1 1 | 9 3 1 1 | 9 3 | (-) 39 | 0.041030 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9728 Printed all single excitations greater than 0.198219 Printed all double excitations greater than 0.026630 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 6.2808 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8250 % Double Excitation Contribution (+/-): 0.0000 % / 2.1750 % ||T1||/||T2|| : 6.7065 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 1 | 1 | | -0.348245 | | 1 1 | 2 1 | 2 | | -0.207377 | | 1 1 | 3 1 | 3 | | 0.670490 | | 1 1 | 4 1 | 4 | | 0.541686 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.044991 | | 1 1 1 1 | 3 1 1 1 | 3 1 | (-) 4 | -0.036344 | | 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | -0.058977 | | 1 1 1 1 | 9 1 1 1 | 9 1 | (-) 37 | -0.037326 | | 1 1 1 1 | 3 2 1 1 | 3 2 | (-) 5 | 0.053009 | | 1 1 1 1 | 4 3 1 1 | 4 3 | (-) 9 | 0.053260 | | 1 1 1 1 | 9 3 1 1 | 9 3 | (-) 39 | 0.053892 | | 1 1 1 1 | 9 4 1 1 | 9 4 | (-) 40 | 0.031333 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9618 Printed all single excitations greater than 0.197813 Printed all double excitations greater than 0.029496 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= 0.200015 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.104127 2.833444 2 0.200015 5.442688 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 -7.817382170529728 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.8334 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5961 % Double Excitation Contribution (+/-): 0.0000 % / 1.4039 % ||T1||/||T2|| : 8.3803 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 1 | 1 | | 0.877631 | | 1 1 | 2 1 | 2 | | -0.345360 | | 1 1 | 4 1 | 4 | | 0.237756 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.042781 | | 1 1 1 1 | 3 1 1 1 | 3 1 | (-) 4 | -0.026397 | | 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | 0.049823 | | 1 1 1 1 | 6 1 1 1 | 6 1 | (-) 16 | -0.028401 | | 1 1 1 1 | 9 1 1 1 | 9 1 | (-) 37 | 0.067925 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9780 Printed all single excitations greater than 0.198591 Printed all double excitations greater than 0.023697 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.4427 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2271 % Double Excitation Contribution (+/-): 0.0000 % / 1.7729 % ||T1||/||T2|| : 7.4434 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 1 | 1 | | 0.249566 | | 1 1 | 2 1 | 2 | | 0.728018 | | 1 1 | 3 1 | 3 | | 0.538900 | | 1 1 | 4 1 | 4 | | -0.222385 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.067980 | | 1 1 1 1 | 3 1 1 1 | 3 1 | (-) 4 | -0.040933 | | 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | 0.034324 | | 1 1 1 1 | 9 1 1 1 | 9 1 | (-) 37 | 0.030704 | | 1 1 1 1 | 4 2 1 1 | 4 2 | (-) 8 | 0.027231 | | 1 1 1 1 | 9 2 1 1 | 9 2 | (-) 38 | 0.049407 | | 1 1 1 1 | 4 3 1 1 | 4 3 | (-) 9 | 0.030057 | | 1 1 1 1 | 9 3 1 1 | 9 3 | (-) 39 | 0.041030 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9728 Printed all single excitations greater than 0.198219 Printed all double excitations greater than 0.026630 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.104127 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.104127 2.833444 Converged root to diff. -0.000000 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -7.913270138448518 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.8334 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5961 % Double Excitation Contribution (+/-): 0.0000 % / 1.4039 % ||T1||/||T2|| : 8.3803 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 1 | 1 | | 0.877631 | | 1 1 | 2 1 | 2 | | -0.345360 | | 1 1 | 4 1 | 4 | | 0.237756 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.042781 | | 1 1 1 1 | 3 1 1 1 | 3 1 | (-) 4 | -0.026397 | | 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | 0.049823 | | 1 1 1 1 | 6 1 1 1 | 6 1 | (-) 16 | -0.028401 | | 1 1 1 1 | 9 1 1 1 | 9 1 | (-) 37 | 0.067925 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9780 Printed all single excitations greater than 0.198591 Printed all double excitations greater than 0.023697 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 297 Converging for 3 roots. Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 2 MULTIPLICITY 1 CC3 excitation energies with Omega= 0.319733 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1555841087 4.2336589579 2 0.2419872446 6.5848078866 3 0.3197327594 8.7003709599 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -7.861813166348571 @@ 2 2 -7.775410030422277 @@ 2 3 -7.697664515639294 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.2337 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 88.8926 % Double Excitation Contribution : 11.1074 % ||T1||/||T2|| : 2.8290 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 1 | 1 | | 0.813460 | | 2 1 | 2 1 | 2 | | 0.447636 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | 0.120353 | | 2 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.129856 | | 2 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.123395 | | 2 1 1 1 | 9 1 1 1 | 9 1 | 9 | 0.139656 | | 2 1 1 1 | 1 3 1 1 | 1 3 | 23 | 0.073333 | | 2 1 1 1 | 2 3 1 1 | 2 3 | 24 | -0.072807 | | 2 1 1 1 | 4 3 1 1 | 4 3 | 26 | 0.082114 | | 2 1 1 1 | 9 3 1 1 | 9 3 | 31 | 0.078995 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9756 Printed all single excitations greater than 0.188566 Printed all double excitations greater than 0.066656 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.5848 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.8642 % Double Excitation Contribution : 10.1358 % ||T1||/||T2|| : 2.9776 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 1 | 1 | | -0.479191 | | 2 1 | 2 1 | 2 | | 0.795405 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.076233 | | 2 1 1 1 | 9 1 1 1 | 9 1 | 9 | -0.078469 | | 2 1 1 1 | 1 3 1 1 | 1 3 | 23 | 0.115734 | | 2 1 1 1 | 2 3 1 1 | 2 3 | 24 | -0.122218 | | 2 1 1 1 | 4 3 1 1 | 4 3 | 26 | 0.124495 | | 2 1 1 1 | 9 3 1 1 | 9 3 | 31 | 0.136751 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9679 Printed all single excitations greater than 0.189593 Printed all double excitations greater than 0.063674 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.7004 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.7810 % Double Excitation Contribution : 10.2190 % ||T1||/||T2|| : 2.9641 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 3 1 | 3 | | 0.930064 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 5 1 1 | 1 5 | 45 | 0.120789 | | 2 1 1 1 | 2 5 1 1 | 2 5 | 46 | -0.142103 | | 2 1 1 1 | 4 5 1 1 | 4 5 | 48 | 0.135385 | | 2 1 1 1 | 6 5 1 1 | 6 5 | 50 | -0.087448 | | 2 1 1 1 | 9 5 1 1 | 9 5 | 53 | 0.157717 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9750 Printed all single excitations greater than 0.189506 Printed all double excitations greater than 0.063934 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= 0.319733 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.155584 4.233659 2 0.241987 6.584808 3 0.319733 8.700371 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 -7.697664515639294 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.2337 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 88.8926 % Double Excitation Contribution : 11.1074 % ||T1||/||T2|| : 2.8290 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 1 | 1 | | 0.813460 | | 2 1 | 2 1 | 2 | | 0.447636 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | 0.120353 | | 2 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.129856 | | 2 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.123395 | | 2 1 1 1 | 9 1 1 1 | 9 1 | 9 | 0.139656 | | 2 1 1 1 | 1 3 1 1 | 1 3 | 23 | 0.073333 | | 2 1 1 1 | 2 3 1 1 | 2 3 | 24 | -0.072807 | | 2 1 1 1 | 4 3 1 1 | 4 3 | 26 | 0.082114 | | 2 1 1 1 | 9 3 1 1 | 9 3 | 31 | 0.078995 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9756 Printed all single excitations greater than 0.188566 Printed all double excitations greater than 0.066656 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.5848 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.8642 % Double Excitation Contribution : 10.1358 % ||T1||/||T2|| : 2.9776 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 1 | 1 | | -0.479191 | | 2 1 | 2 1 | 2 | | 0.795405 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.076233 | | 2 1 1 1 | 9 1 1 1 | 9 1 | 9 | -0.078469 | | 2 1 1 1 | 1 3 1 1 | 1 3 | 23 | 0.115734 | | 2 1 1 1 | 2 3 1 1 | 2 3 | 24 | -0.122218 | | 2 1 1 1 | 4 3 1 1 | 4 3 | 26 | 0.124495 | | 2 1 1 1 | 9 3 1 1 | 9 3 | 31 | 0.136751 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9679 Printed all single excitations greater than 0.189593 Printed all double excitations greater than 0.063674 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.7004 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.7810 % Double Excitation Contribution : 10.2190 % ||T1||/||T2|| : 2.9641 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 3 1 | 3 | | 0.930064 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 5 1 1 | 1 5 | 45 | 0.120789 | | 2 1 1 1 | 2 5 1 1 | 2 5 | 46 | -0.142103 | | 2 1 1 1 | 4 5 1 1 | 4 5 | 48 | 0.135385 | | 2 1 1 1 | 6 5 1 1 | 6 5 | 50 | -0.087448 | | 2 1 1 1 | 9 5 1 1 | 9 5 | 53 | 0.157717 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9750 Printed all single excitations greater than 0.189506 Printed all double excitations greater than 0.063934 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= 0.241987 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.155584 4.233659 2 0.241987 6.584808 Converged root to diff. -0.000000 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -7.775410030422277 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.2337 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 88.8926 % Double Excitation Contribution : 11.1074 % ||T1||/||T2|| : 2.8290 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 1 | 1 | | 0.813460 | | 2 1 | 2 1 | 2 | | 0.447636 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | 0.120353 | | 2 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.129856 | | 2 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.123395 | | 2 1 1 1 | 9 1 1 1 | 9 1 | 9 | 0.139656 | | 2 1 1 1 | 1 3 1 1 | 1 3 | 23 | 0.073333 | | 2 1 1 1 | 2 3 1 1 | 2 3 | 24 | -0.072807 | | 2 1 1 1 | 4 3 1 1 | 4 3 | 26 | 0.082114 | | 2 1 1 1 | 9 3 1 1 | 9 3 | 31 | 0.078995 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9756 Printed all single excitations greater than 0.188566 Printed all double excitations greater than 0.066656 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.5848 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.8642 % Double Excitation Contribution : 10.1358 % ||T1||/||T2|| : 2.9776 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 1 | 1 | | -0.479191 | | 2 1 | 2 1 | 2 | | 0.795405 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.076233 | | 2 1 1 1 | 9 1 1 1 | 9 1 | 9 | -0.078469 | | 2 1 1 1 | 1 3 1 1 | 1 3 | 23 | 0.115734 | | 2 1 1 1 | 2 3 1 1 | 2 3 | 24 | -0.122218 | | 2 1 1 1 | 4 3 1 1 | 4 3 | 26 | 0.124495 | | 2 1 1 1 | 9 3 1 1 | 9 3 | 31 | 0.136751 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9679 Printed all single excitations greater than 0.189593 Printed all double excitations greater than 0.063674 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.155584 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.155584 4.233659 Converged root to diff. 0.000000 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 1 -7.861813166348571 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.2337 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 88.8926 % Double Excitation Contribution : 11.1074 % ||T1||/||T2|| : 2.8290 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 1 | 1 | | 0.813460 | | 2 1 | 2 1 | 2 | | 0.447636 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | 0.120353 | | 2 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.129856 | | 2 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.123395 | | 2 1 1 1 | 9 1 1 1 | 9 1 | 9 | 0.139656 | | 2 1 1 1 | 1 3 1 1 | 1 3 | 23 | 0.073333 | | 2 1 1 1 | 2 3 1 1 | 2 3 | 24 | -0.072807 | | 2 1 1 1 | 4 3 1 1 | 4 3 | 26 | 0.082114 | | 2 1 1 1 | 9 3 1 1 | 9 3 | 31 | 0.078995 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9756 Printed all single excitations greater than 0.188566 Printed all double excitations greater than 0.066656 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 583 Converging for 3 roots. Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 2 MULTIPLICITY 3 CC3 excitation energies with Omega= 0.297620 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1450983024 3.9483256543 2 0.2383836303 6.4867485523 3 0.2976202547 8.0986591005 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -7.872298972635674 @@ 2 2 -7.779013644757389 @@ 2 3 -7.719777020274147 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.9483 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8296 % Double Excitation Contribution (+/-): 0.0000 % / 2.1704 % ||T1||/||T2|| : 6.7137 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 1 | 1 | | 0.802980 | | 2 1 | 2 1 | 2 | | 0.504159 | | 2 1 | 3 1 | 3 | | 0.256366 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.052211 | | 2 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.058005 | | 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.052998 | | 2 1 1 1 | 6 1 1 1 | 6 1 | (-) 6 | 0.029481 | | 2 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.064252 | | 2 1 1 1 | 1 3 1 1 | 1 3 | (-) 23 | -0.031168 | | 2 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | 0.033171 | | 2 1 1 1 | 4 3 1 1 | 4 3 | (-) 26 | -0.034217 | | 2 1 1 1 | 9 3 1 1 | 9 3 | (-) 31 | -0.038039 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9916 Printed all single excitations greater than 0.197818 Printed all double excitations greater than 0.029465 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.4867 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.5198 % Double Excitation Contribution (+/-): 0.0000 % / 2.4802 % ||T1||/||T2|| : 6.2705 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 1 | 1 | | -0.561088 | | 2 1 | 2 1 | 2 | | 0.767793 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.039401 | | 2 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.045849 | | 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | 0.037899 | | 2 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | 0.049989 | | 2 1 1 1 | 1 3 1 1 | 1 3 | (-) 23 | -0.051894 | | 2 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | 0.056930 | | 2 1 1 1 | 4 3 1 1 | 4 3 | (-) 26 | -0.051586 | | 2 1 1 1 | 9 3 1 1 | 9 3 | (-) 31 | -0.060873 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9614 Printed all single excitations greater than 0.197504 Printed all double excitations greater than 0.031497 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.0987 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7970 % Double Excitation Contribution (+/-): 0.0000 % / 2.2030 % ||T1||/||T2|| : 6.6627 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 2 1 | 2 | | -0.285453 | | 2 1 | 3 1 | 3 | | 0.929099 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 9 3 1 1 | 9 3 | (-) 31 | 0.031786 | | 2 1 1 1 | 1 5 1 1 | 1 5 | (-) 45 | -0.062977 | | 2 1 1 1 | 2 5 1 1 | 2 5 | (-) 46 | 0.063265 | | 2 1 1 1 | 4 5 1 1 | 4 5 | (-) 48 | -0.054941 | | 2 1 1 1 | 9 5 1 1 | 9 5 | (-) 53 | -0.065075 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9803 Printed all single excitations greater than 0.197785 Printed all double excitations greater than 0.029685 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= 0.297620 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.145098 3.948326 2 0.238384 6.486749 3 0.297620 8.098659 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 -7.719777020274147 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.9483 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8296 % Double Excitation Contribution (+/-): 0.0000 % / 2.1704 % ||T1||/||T2|| : 6.7137 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 1 | 1 | | 0.802980 | | 2 1 | 2 1 | 2 | | 0.504159 | | 2 1 | 3 1 | 3 | | 0.256366 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.052211 | | 2 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.058005 | | 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.052998 | | 2 1 1 1 | 6 1 1 1 | 6 1 | (-) 6 | 0.029481 | | 2 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.064252 | | 2 1 1 1 | 1 3 1 1 | 1 3 | (-) 23 | -0.031168 | | 2 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | 0.033171 | | 2 1 1 1 | 4 3 1 1 | 4 3 | (-) 26 | -0.034217 | | 2 1 1 1 | 9 3 1 1 | 9 3 | (-) 31 | -0.038039 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9916 Printed all single excitations greater than 0.197818 Printed all double excitations greater than 0.029465 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.4867 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.5198 % Double Excitation Contribution (+/-): 0.0000 % / 2.4802 % ||T1||/||T2|| : 6.2705 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 1 | 1 | | -0.561088 | | 2 1 | 2 1 | 2 | | 0.767793 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.039401 | | 2 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.045849 | | 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | 0.037899 | | 2 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | 0.049989 | | 2 1 1 1 | 1 3 1 1 | 1 3 | (-) 23 | -0.051894 | | 2 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | 0.056930 | | 2 1 1 1 | 4 3 1 1 | 4 3 | (-) 26 | -0.051586 | | 2 1 1 1 | 9 3 1 1 | 9 3 | (-) 31 | -0.060873 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9614 Printed all single excitations greater than 0.197504 Printed all double excitations greater than 0.031497 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.0987 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7970 % Double Excitation Contribution (+/-): 0.0000 % / 2.2030 % ||T1||/||T2|| : 6.6627 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 2 1 | 2 | | -0.285453 | | 2 1 | 3 1 | 3 | | 0.929099 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 9 3 1 1 | 9 3 | (-) 31 | 0.031786 | | 2 1 1 1 | 1 5 1 1 | 1 5 | (-) 45 | -0.062977 | | 2 1 1 1 | 2 5 1 1 | 2 5 | (-) 46 | 0.063265 | | 2 1 1 1 | 4 5 1 1 | 4 5 | (-) 48 | -0.054941 | | 2 1 1 1 | 9 5 1 1 | 9 5 | (-) 53 | -0.065075 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9803 Printed all single excitations greater than 0.197785 Printed all double excitations greater than 0.029685 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= 0.238384 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.145098 3.948326 2 0.238384 6.486749 Converged root to diff. -0.000000 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -7.779013644757389 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.9483 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8296 % Double Excitation Contribution (+/-): 0.0000 % / 2.1704 % ||T1||/||T2|| : 6.7137 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 1 | 1 | | 0.802980 | | 2 1 | 2 1 | 2 | | 0.504159 | | 2 1 | 3 1 | 3 | | 0.256366 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.052211 | | 2 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.058005 | | 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.052998 | | 2 1 1 1 | 6 1 1 1 | 6 1 | (-) 6 | 0.029481 | | 2 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.064252 | | 2 1 1 1 | 1 3 1 1 | 1 3 | (-) 23 | -0.031168 | | 2 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | 0.033171 | | 2 1 1 1 | 4 3 1 1 | 4 3 | (-) 26 | -0.034217 | | 2 1 1 1 | 9 3 1 1 | 9 3 | (-) 31 | -0.038039 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9916 Printed all single excitations greater than 0.197818 Printed all double excitations greater than 0.029465 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.4867 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.5198 % Double Excitation Contribution (+/-): 0.0000 % / 2.4802 % ||T1||/||T2|| : 6.2705 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 1 | 1 | | -0.561088 | | 2 1 | 2 1 | 2 | | 0.767793 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.039401 | | 2 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.045849 | | 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | 0.037899 | | 2 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | 0.049989 | | 2 1 1 1 | 1 3 1 1 | 1 3 | (-) 23 | -0.051894 | | 2 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | 0.056930 | | 2 1 1 1 | 4 3 1 1 | 4 3 | (-) 26 | -0.051586 | | 2 1 1 1 | 9 3 1 1 | 9 3 | (-) 31 | -0.060873 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9614 Printed all single excitations greater than 0.197504 Printed all double excitations greater than 0.031497 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.145098 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.145098 3.948326 Converged root to diff. 0.000000 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 1 -7.872298972635674 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.9483 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8296 % Double Excitation Contribution (+/-): 0.0000 % / 2.1704 % ||T1||/||T2|| : 6.7137 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 1 | 1 | | 0.802980 | | 2 1 | 2 1 | 2 | | 0.504159 | | 2 1 | 3 1 | 3 | | 0.256366 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.052211 | | 2 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.058005 | | 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.052998 | | 2 1 1 1 | 6 1 1 1 | 6 1 | (-) 6 | 0.029481 | | 2 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.064252 | | 2 1 1 1 | 1 3 1 1 | 1 3 | (-) 23 | -0.031168 | | 2 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | 0.033171 | | 2 1 1 1 | 4 3 1 1 | 4 3 | (-) 26 | -0.034217 | | 2 1 1 1 | 9 3 1 1 | 9 3 | (-) 31 | -0.038039 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9916 Printed all single excitations greater than 0.197818 Printed all double excitations greater than 0.029465 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 297 Converging for 3 roots. Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 3 MULTIPLICITY 1 CC3 excitation energies with Omega= 0.319733 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1555841087 4.2336589579 2 0.2419872446 6.5848078866 3 0.3197327594 8.7003709599 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -7.861813166348571 @@ 3 2 -7.775410030422280 @@ 3 3 -7.697664515639296 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.2337 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 88.8926 % Double Excitation Contribution : 11.1074 % ||T1||/||T2|| : 2.8290 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 1 | 1 | | 0.813460 | | 3 1 | 2 1 | 2 | | 0.447636 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | 0.120353 | | 3 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.129856 | | 3 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.123395 | | 3 1 1 1 | 9 1 1 1 | 9 1 | 9 | 0.139656 | | 3 1 1 1 | 1 3 1 1 | 1 3 | 23 | 0.073333 | | 3 1 1 1 | 2 3 1 1 | 2 3 | 24 | -0.072807 | | 3 1 1 1 | 4 3 1 1 | 4 3 | 26 | 0.082114 | | 3 1 1 1 | 9 3 1 1 | 9 3 | 31 | 0.078995 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9756 Printed all single excitations greater than 0.188566 Printed all double excitations greater than 0.066656 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.5848 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.8642 % Double Excitation Contribution : 10.1358 % ||T1||/||T2|| : 2.9776 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 1 | 1 | | -0.479191 | | 3 1 | 2 1 | 2 | | 0.795405 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.076233 | | 3 1 1 1 | 9 1 1 1 | 9 1 | 9 | -0.078469 | | 3 1 1 1 | 1 3 1 1 | 1 3 | 23 | 0.115734 | | 3 1 1 1 | 2 3 1 1 | 2 3 | 24 | -0.122218 | | 3 1 1 1 | 4 3 1 1 | 4 3 | 26 | 0.124495 | | 3 1 1 1 | 9 3 1 1 | 9 3 | 31 | 0.136751 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9679 Printed all single excitations greater than 0.189593 Printed all double excitations greater than 0.063674 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.7004 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.7810 % Double Excitation Contribution : 10.2190 % ||T1||/||T2|| : 2.9641 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 3 1 | 3 | | 0.930064 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 5 1 1 | 1 5 | 45 | 0.120789 | | 3 1 1 1 | 2 5 1 1 | 2 5 | 46 | -0.142103 | | 3 1 1 1 | 4 5 1 1 | 4 5 | 48 | 0.135385 | | 3 1 1 1 | 6 5 1 1 | 6 5 | 50 | -0.087448 | | 3 1 1 1 | 9 5 1 1 | 9 5 | 53 | 0.157717 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9750 Printed all single excitations greater than 0.189506 Printed all double excitations greater than 0.063934 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= 0.319733 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.155584 4.233659 2 0.241987 6.584808 3 0.319733 8.700371 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 -7.697664515639296 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.2337 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 88.8926 % Double Excitation Contribution : 11.1074 % ||T1||/||T2|| : 2.8290 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 1 | 1 | | 0.813460 | | 3 1 | 2 1 | 2 | | 0.447636 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | 0.120353 | | 3 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.129856 | | 3 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.123395 | | 3 1 1 1 | 9 1 1 1 | 9 1 | 9 | 0.139656 | | 3 1 1 1 | 1 3 1 1 | 1 3 | 23 | 0.073333 | | 3 1 1 1 | 2 3 1 1 | 2 3 | 24 | -0.072807 | | 3 1 1 1 | 4 3 1 1 | 4 3 | 26 | 0.082114 | | 3 1 1 1 | 9 3 1 1 | 9 3 | 31 | 0.078995 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9756 Printed all single excitations greater than 0.188566 Printed all double excitations greater than 0.066656 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.5848 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.8642 % Double Excitation Contribution : 10.1358 % ||T1||/||T2|| : 2.9776 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 1 | 1 | | -0.479191 | | 3 1 | 2 1 | 2 | | 0.795405 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.076233 | | 3 1 1 1 | 9 1 1 1 | 9 1 | 9 | -0.078469 | | 3 1 1 1 | 1 3 1 1 | 1 3 | 23 | 0.115734 | | 3 1 1 1 | 2 3 1 1 | 2 3 | 24 | -0.122218 | | 3 1 1 1 | 4 3 1 1 | 4 3 | 26 | 0.124495 | | 3 1 1 1 | 9 3 1 1 | 9 3 | 31 | 0.136751 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9679 Printed all single excitations greater than 0.189593 Printed all double excitations greater than 0.063674 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.7004 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.7810 % Double Excitation Contribution : 10.2190 % ||T1||/||T2|| : 2.9641 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 3 1 | 3 | | 0.930064 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 5 1 1 | 1 5 | 45 | 0.120789 | | 3 1 1 1 | 2 5 1 1 | 2 5 | 46 | -0.142103 | | 3 1 1 1 | 4 5 1 1 | 4 5 | 48 | 0.135385 | | 3 1 1 1 | 6 5 1 1 | 6 5 | 50 | -0.087448 | | 3 1 1 1 | 9 5 1 1 | 9 5 | 53 | 0.157717 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9750 Printed all single excitations greater than 0.189506 Printed all double excitations greater than 0.063934 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= 0.241987 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.155584 4.233659 2 0.241987 6.584808 Converged root to diff. 0.000000 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -7.775410030422280 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.2337 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 88.8926 % Double Excitation Contribution : 11.1074 % ||T1||/||T2|| : 2.8290 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 1 | 1 | | 0.813460 | | 3 1 | 2 1 | 2 | | 0.447636 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | 0.120353 | | 3 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.129856 | | 3 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.123395 | | 3 1 1 1 | 9 1 1 1 | 9 1 | 9 | 0.139656 | | 3 1 1 1 | 1 3 1 1 | 1 3 | 23 | 0.073333 | | 3 1 1 1 | 2 3 1 1 | 2 3 | 24 | -0.072807 | | 3 1 1 1 | 4 3 1 1 | 4 3 | 26 | 0.082114 | | 3 1 1 1 | 9 3 1 1 | 9 3 | 31 | 0.078995 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9756 Printed all single excitations greater than 0.188566 Printed all double excitations greater than 0.066656 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.5848 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.8642 % Double Excitation Contribution : 10.1358 % ||T1||/||T2|| : 2.9776 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 1 | 1 | | -0.479191 | | 3 1 | 2 1 | 2 | | 0.795405 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.076233 | | 3 1 1 1 | 9 1 1 1 | 9 1 | 9 | -0.078469 | | 3 1 1 1 | 1 3 1 1 | 1 3 | 23 | 0.115734 | | 3 1 1 1 | 2 3 1 1 | 2 3 | 24 | -0.122218 | | 3 1 1 1 | 4 3 1 1 | 4 3 | 26 | 0.124495 | | 3 1 1 1 | 9 3 1 1 | 9 3 | 31 | 0.136751 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9679 Printed all single excitations greater than 0.189593 Printed all double excitations greater than 0.063674 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.155584 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.155584 4.233659 Converged root to diff. -0.000000 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 1 -7.861813166348571 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.2337 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 88.8926 % Double Excitation Contribution : 11.1074 % ||T1||/||T2|| : 2.8290 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 1 | 1 | | 0.813460 | | 3 1 | 2 1 | 2 | | 0.447636 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | 0.120353 | | 3 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.129856 | | 3 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.123395 | | 3 1 1 1 | 9 1 1 1 | 9 1 | 9 | 0.139656 | | 3 1 1 1 | 1 3 1 1 | 1 3 | 23 | 0.073333 | | 3 1 1 1 | 2 3 1 1 | 2 3 | 24 | -0.072807 | | 3 1 1 1 | 4 3 1 1 | 4 3 | 26 | 0.082114 | | 3 1 1 1 | 9 3 1 1 | 9 3 | 31 | 0.078995 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9756 Printed all single excitations greater than 0.188566 Printed all double excitations greater than 0.066656 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 583 Converging for 3 roots. Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 3 MULTIPLICITY 3 CC3 excitation energies with Omega= 0.297620 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1450983024 3.9483256543 2 0.2383836303 6.4867485523 3 0.2976202547 8.0986591005 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -7.872298972635674 @@ 3 2 -7.779013644757391 @@ 3 3 -7.719777020274148 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.9483 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8296 % Double Excitation Contribution (+/-): 0.0000 % / 2.1704 % ||T1||/||T2|| : 6.7137 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 1 | 1 | | 0.802980 | | 3 1 | 2 1 | 2 | | 0.504159 | | 3 1 | 3 1 | 3 | | 0.256366 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.052211 | | 3 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.058005 | | 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.052998 | | 3 1 1 1 | 6 1 1 1 | 6 1 | (-) 6 | 0.029481 | | 3 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.064252 | | 3 1 1 1 | 1 3 1 1 | 1 3 | (-) 23 | -0.031168 | | 3 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | 0.033171 | | 3 1 1 1 | 4 3 1 1 | 4 3 | (-) 26 | -0.034217 | | 3 1 1 1 | 9 3 1 1 | 9 3 | (-) 31 | -0.038039 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9916 Printed all single excitations greater than 0.197818 Printed all double excitations greater than 0.029465 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.4867 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.5198 % Double Excitation Contribution (+/-): 0.0000 % / 2.4802 % ||T1||/||T2|| : 6.2705 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 1 | 1 | | -0.561088 | | 3 1 | 2 1 | 2 | | 0.767793 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.039401 | | 3 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.045849 | | 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | 0.037899 | | 3 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | 0.049989 | | 3 1 1 1 | 1 3 1 1 | 1 3 | (-) 23 | -0.051894 | | 3 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | 0.056930 | | 3 1 1 1 | 4 3 1 1 | 4 3 | (-) 26 | -0.051586 | | 3 1 1 1 | 9 3 1 1 | 9 3 | (-) 31 | -0.060873 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9614 Printed all single excitations greater than 0.197504 Printed all double excitations greater than 0.031497 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.0987 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7970 % Double Excitation Contribution (+/-): 0.0000 % / 2.2030 % ||T1||/||T2|| : 6.6627 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 2 1 | 2 | | -0.285453 | | 3 1 | 3 1 | 3 | | 0.929099 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 9 3 1 1 | 9 3 | (-) 31 | 0.031786 | | 3 1 1 1 | 1 5 1 1 | 1 5 | (-) 45 | -0.062977 | | 3 1 1 1 | 2 5 1 1 | 2 5 | (-) 46 | 0.063265 | | 3 1 1 1 | 4 5 1 1 | 4 5 | (-) 48 | -0.054941 | | 3 1 1 1 | 9 5 1 1 | 9 5 | (-) 53 | -0.065075 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9803 Printed all single excitations greater than 0.197785 Printed all double excitations greater than 0.029685 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= 0.297620 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.145098 3.948326 2 0.238384 6.486749 3 0.297620 8.098659 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 -7.719777020274148 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.9483 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8296 % Double Excitation Contribution (+/-): 0.0000 % / 2.1704 % ||T1||/||T2|| : 6.7137 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 1 | 1 | | 0.802980 | | 3 1 | 2 1 | 2 | | 0.504159 | | 3 1 | 3 1 | 3 | | 0.256366 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.052211 | | 3 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.058005 | | 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.052998 | | 3 1 1 1 | 6 1 1 1 | 6 1 | (-) 6 | 0.029481 | | 3 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.064252 | | 3 1 1 1 | 1 3 1 1 | 1 3 | (-) 23 | -0.031168 | | 3 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | 0.033171 | | 3 1 1 1 | 4 3 1 1 | 4 3 | (-) 26 | -0.034217 | | 3 1 1 1 | 9 3 1 1 | 9 3 | (-) 31 | -0.038039 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9916 Printed all single excitations greater than 0.197818 Printed all double excitations greater than 0.029465 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.4867 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.5198 % Double Excitation Contribution (+/-): 0.0000 % / 2.4802 % ||T1||/||T2|| : 6.2705 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 1 | 1 | | -0.561088 | | 3 1 | 2 1 | 2 | | 0.767793 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.039401 | | 3 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.045849 | | 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | 0.037899 | | 3 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | 0.049989 | | 3 1 1 1 | 1 3 1 1 | 1 3 | (-) 23 | -0.051894 | | 3 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | 0.056930 | | 3 1 1 1 | 4 3 1 1 | 4 3 | (-) 26 | -0.051586 | | 3 1 1 1 | 9 3 1 1 | 9 3 | (-) 31 | -0.060873 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9614 Printed all single excitations greater than 0.197504 Printed all double excitations greater than 0.031497 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.0987 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7970 % Double Excitation Contribution (+/-): 0.0000 % / 2.2030 % ||T1||/||T2|| : 6.6627 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 2 1 | 2 | | -0.285453 | | 3 1 | 3 1 | 3 | | 0.929099 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 9 3 1 1 | 9 3 | (-) 31 | 0.031786 | | 3 1 1 1 | 1 5 1 1 | 1 5 | (-) 45 | -0.062977 | | 3 1 1 1 | 2 5 1 1 | 2 5 | (-) 46 | 0.063265 | | 3 1 1 1 | 4 5 1 1 | 4 5 | (-) 48 | -0.054941 | | 3 1 1 1 | 9 5 1 1 | 9 5 | (-) 53 | -0.065075 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9803 Printed all single excitations greater than 0.197785 Printed all double excitations greater than 0.029685 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= 0.238384 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.145098 3.948326 2 0.238384 6.486749 Converged root to diff. 0.000000 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -7.779013644757391 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.9483 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8296 % Double Excitation Contribution (+/-): 0.0000 % / 2.1704 % ||T1||/||T2|| : 6.7137 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 1 | 1 | | 0.802980 | | 3 1 | 2 1 | 2 | | 0.504159 | | 3 1 | 3 1 | 3 | | 0.256366 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.052211 | | 3 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.058005 | | 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.052998 | | 3 1 1 1 | 6 1 1 1 | 6 1 | (-) 6 | 0.029481 | | 3 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.064252 | | 3 1 1 1 | 1 3 1 1 | 1 3 | (-) 23 | -0.031168 | | 3 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | 0.033171 | | 3 1 1 1 | 4 3 1 1 | 4 3 | (-) 26 | -0.034217 | | 3 1 1 1 | 9 3 1 1 | 9 3 | (-) 31 | -0.038039 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9916 Printed all single excitations greater than 0.197818 Printed all double excitations greater than 0.029465 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.4867 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.5198 % Double Excitation Contribution (+/-): 0.0000 % / 2.4802 % ||T1||/||T2|| : 6.2705 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 1 | 1 | | -0.561088 | | 3 1 | 2 1 | 2 | | 0.767793 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.039401 | | 3 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.045849 | | 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | 0.037899 | | 3 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | 0.049989 | | 3 1 1 1 | 1 3 1 1 | 1 3 | (-) 23 | -0.051894 | | 3 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | 0.056930 | | 3 1 1 1 | 4 3 1 1 | 4 3 | (-) 26 | -0.051586 | | 3 1 1 1 | 9 3 1 1 | 9 3 | (-) 31 | -0.060873 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9614 Printed all single excitations greater than 0.197504 Printed all double excitations greater than 0.031497 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.145098 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.145098 3.948326 Converged root to diff. 0.000000 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 1 -7.872298972635674 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.9483 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8296 % Double Excitation Contribution (+/-): 0.0000 % / 2.1704 % ||T1||/||T2|| : 6.7137 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 1 | 1 | | 0.802980 | | 3 1 | 2 1 | 2 | | 0.504159 | | 3 1 | 3 1 | 3 | | 0.256366 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.052211 | | 3 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.058005 | | 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.052998 | | 3 1 1 1 | 6 1 1 1 | 6 1 | (-) 6 | 0.029481 | | 3 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.064252 | | 3 1 1 1 | 1 3 1 1 | 1 3 | (-) 23 | -0.031168 | | 3 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | 0.033171 | | 3 1 1 1 | 4 3 1 1 | 4 3 | (-) 26 | -0.034217 | | 3 1 1 1 | 9 3 1 1 | 9 3 | (-) 31 | -0.038039 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9916 Printed all single excitations greater than 0.197818 Printed all double excitations greater than 0.029465 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 213 Converging for 3 roots. Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 4 MULTIPLICITY 1 CC3 excitation energies with Omega= 0.662698 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3154005937 8.5824867342 2 0.5467329306 14.8773598361 3 0.6626982078 18.0329355472 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -7.701996681354193 @@ 4 2 -7.470664344370098 @@ 4 3 -7.354699067232816 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.5825 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.5182 % Double Excitation Contribution : 10.4818 % ||T1||/||T2|| : 2.9224 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 1 | 1 | | 0.943364 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 1 1 1 | 1 1 | 122 | 0.132957 | | 4 1 1 1 | 2 1 1 1 | 2 1 | 123 | -0.144607 | | 4 1 1 1 | 4 1 1 1 | 4 1 | 125 | 0.138528 | | 4 1 1 1 | 2 2 1 1 | 2 2 | 127 | -0.074018 | | 4 1 1 1 | 1 3 1 1 | 1 3 | 130 | 0.157916 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9890 Printed all single excitations greater than 0.189228 Printed all double excitations greater than 0.064751 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.8774 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.7190 % Double Excitation Contribution : 99.2810 % ||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 1 | 3 | | 0.084101 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 1 1 | 1 1 | 1 | -0.460253 | | 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | -0.367063 | | 3 2 1 1 | 3 1 1 1 | 3 1 | 3 | -0.318007 | | 3 2 1 1 | 1 2 1 1 | 1 2 | 12 | -0.367062 | | 3 2 1 1 | 2 2 1 1 | 2 2 | 13 | -0.234360 | | 3 2 1 1 | 3 2 1 1 | 3 2 | 14 | -0.223244 | | 3 2 1 1 | 1 3 1 1 | 1 3 | 23 | -0.318006 | | 3 2 1 1 | 2 3 1 1 | 2 3 | 24 | -0.223244 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9194 Printed all single excitations greater than 0.016959 Printed all double excitations greater than 0.199280 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 18.0329 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.7577 % Double Excitation Contribution : 98.2423 % ||T1||/||T2|| : 0.1338 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 2 1 | 2 | | -0.037148 | | 4 1 | 3 1 | 3 | | 0.127216 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 1 1 | 1 1 | 1 | 0.532511 | | 3 2 1 1 | 2 2 1 1 | 2 2 | 13 | -0.538333 | | 3 2 1 1 | 3 2 1 1 | 3 2 | 14 | -0.328803 | | 3 2 1 1 | 2 3 1 1 | 2 3 | 24 | -0.328805 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.8984 Printed all single excitations greater than 0.026516 Printed all double excitations greater than 0.198234 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= 0.662698 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.315401 8.582487 2 0.546733 14.877360 3 0.662698 18.032936 Converged root to diff. -0.000000 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -7.354699067232816 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.5825 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.5182 % Double Excitation Contribution : 10.4818 % ||T1||/||T2|| : 2.9224 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 1 | 1 | | 0.943364 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 1 1 1 | 1 1 | 122 | 0.132957 | | 4 1 1 1 | 2 1 1 1 | 2 1 | 123 | -0.144607 | | 4 1 1 1 | 4 1 1 1 | 4 1 | 125 | 0.138528 | | 4 1 1 1 | 2 2 1 1 | 2 2 | 127 | -0.074018 | | 4 1 1 1 | 1 3 1 1 | 1 3 | 130 | 0.157916 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9890 Printed all single excitations greater than 0.189228 Printed all double excitations greater than 0.064751 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.8774 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.7190 % Double Excitation Contribution : 99.2810 % ||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 1 | 3 | | 0.084101 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 1 1 | 1 1 | 1 | -0.460253 | | 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | -0.367063 | | 3 2 1 1 | 3 1 1 1 | 3 1 | 3 | -0.318007 | | 3 2 1 1 | 1 2 1 1 | 1 2 | 12 | -0.367062 | | 3 2 1 1 | 2 2 1 1 | 2 2 | 13 | -0.234360 | | 3 2 1 1 | 3 2 1 1 | 3 2 | 14 | -0.223244 | | 3 2 1 1 | 1 3 1 1 | 1 3 | 23 | -0.318006 | | 3 2 1 1 | 2 3 1 1 | 2 3 | 24 | -0.223244 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9194 Printed all single excitations greater than 0.016959 Printed all double excitations greater than 0.199280 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 18.0329 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.7577 % Double Excitation Contribution : 98.2423 % ||T1||/||T2|| : 0.1338 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 2 1 | 2 | | -0.037148 | | 4 1 | 3 1 | 3 | | 0.127216 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 1 1 | 1 1 | 1 | 0.532511 | | 3 2 1 1 | 2 2 1 1 | 2 2 | 13 | -0.538333 | | 3 2 1 1 | 3 2 1 1 | 3 2 | 14 | -0.328803 | | 3 2 1 1 | 2 3 1 1 | 2 3 | 24 | -0.328805 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.8984 Printed all single excitations greater than 0.026516 Printed all double excitations greater than 0.198234 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= 0.546733 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.315401 8.582487 2 0.546733 14.877360 Converged root to diff. 0.000000 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -7.470664344370098 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.5825 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.5182 % Double Excitation Contribution : 10.4818 % ||T1||/||T2|| : 2.9224 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 1 | 1 | | 0.943364 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 1 1 1 | 1 1 | 122 | 0.132957 | | 4 1 1 1 | 2 1 1 1 | 2 1 | 123 | -0.144607 | | 4 1 1 1 | 4 1 1 1 | 4 1 | 125 | 0.138528 | | 4 1 1 1 | 2 2 1 1 | 2 2 | 127 | -0.074018 | | 4 1 1 1 | 1 3 1 1 | 1 3 | 130 | 0.157916 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9890 Printed all single excitations greater than 0.189228 Printed all double excitations greater than 0.064751 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.8774 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.7190 % Double Excitation Contribution : 99.2810 % ||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 1 | 3 | | 0.084101 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 1 1 | 1 1 | 1 | -0.460253 | | 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | -0.367063 | | 3 2 1 1 | 3 1 1 1 | 3 1 | 3 | -0.318007 | | 3 2 1 1 | 1 2 1 1 | 1 2 | 12 | -0.367062 | | 3 2 1 1 | 2 2 1 1 | 2 2 | 13 | -0.234360 | | 3 2 1 1 | 3 2 1 1 | 3 2 | 14 | -0.223244 | | 3 2 1 1 | 1 3 1 1 | 1 3 | 23 | -0.318006 | | 3 2 1 1 | 2 3 1 1 | 2 3 | 24 | -0.223244 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9194 Printed all single excitations greater than 0.016959 Printed all double excitations greater than 0.199280 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.315401 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.315401 8.582487 Converged root to diff. 0.000000 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -7.701996681354193 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.5825 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.5182 % Double Excitation Contribution : 10.4818 % ||T1||/||T2|| : 2.9224 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 1 | 1 | | 0.943364 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 1 1 1 | 1 1 | 122 | 0.132957 | | 4 1 1 1 | 2 1 1 1 | 2 1 | 123 | -0.144607 | | 4 1 1 1 | 4 1 1 1 | 4 1 | 125 | 0.138528 | | 4 1 1 1 | 2 2 1 1 | 2 2 | 127 | -0.074018 | | 4 1 1 1 | 1 3 1 1 | 1 3 | 130 | 0.157916 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9890 Printed all single excitations greater than 0.189228 Printed all double excitations greater than 0.064751 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 422 Converging for 3 roots. Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 4 MULTIPLICITY 3 CC3 excitation energies with Omega= 0.642980 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3152861422 8.5793723501 2 0.5408686996 14.7177859910 3 0.6429801943 17.4963811073 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -7.702111132865434 @@ 4 2 -7.476528575453017 @@ 4 3 -7.374417080686973 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.5794 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.3981 % Double Excitation Contribution (+/-): 0.0000 % / 2.6019 % ||T1||/||T2|| : 6.1183 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 1 | 1 | | 0.983731 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 1 1 1 | 1 1 | (-) 122 | -0.068413 | | 4 1 1 1 | 2 1 1 1 | 2 1 | (-) 123 | 0.074595 | | 4 1 1 1 | 4 1 1 1 | 4 1 | (-) 125 | -0.070676 | | 4 1 1 1 | 2 2 1 1 | 2 2 | (-) 127 | 0.038366 | | 4 1 1 1 | 1 3 1 1 | 1 3 | (-) 130 | -0.082118 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9956 Printed all single excitations greater than 0.197381 Printed all double excitations greater than 0.032261 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.7178 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0000 % Double Excitation Contribution (+/-): 0.0000 % / 100.0000 % ||T1||/||T2|| : 0.0000 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.467428 | | 3 2 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.371932 | | 3 2 1 1 | 3 1 1 1 | 3 1 | (-) 3 | -0.334584 | | 3 2 1 1 | 1 2 1 1 | 1 2 | (-) 12 | -0.371932 | | 3 2 1 1 | 2 2 1 1 | 2 2 | (-) 13 | -0.243535 | | 3 2 1 1 | 3 2 1 1 | 3 2 | (-) 14 | -0.239846 | | 3 2 1 1 | 1 3 1 1 | 1 3 | (-) 23 | -0.334584 | | 3 2 1 1 | 2 3 1 1 | 2 3 | (-) 24 | -0.239846 | +=============================================================================+ 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 : 17.4964 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.4154 % Double Excitation Contribution (+/-): 0.0000 % / 99.5846 % ||T1||/||T2|| : 0.0646 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 2 1 | 2 | | -0.045955 | | 4 1 | 3 1 | 3 | | 0.044548 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.525417 | | 3 2 1 1 | 3 1 1 1 | 3 1 | (-) 3 | -0.379259 | | 3 2 1 1 | 1 2 1 1 | 1 2 | (-) 12 | 0.525417 | | 3 2 1 1 | 1 3 1 1 | 1 3 | (-) 23 | 0.379259 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9186 Printed all single excitations greater than 0.012890 Printed all double excitations greater than 0.199584 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= 0.642980 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.315286 8.579372 2 0.540869 14.717786 3 0.642980 17.496381 Converged root to diff. 0.000000 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -7.374417080686973 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.5794 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.3981 % Double Excitation Contribution (+/-): 0.0000 % / 2.6019 % ||T1||/||T2|| : 6.1183 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 1 | 1 | | 0.983731 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 1 1 1 | 1 1 | (-) 122 | -0.068413 | | 4 1 1 1 | 2 1 1 1 | 2 1 | (-) 123 | 0.074595 | | 4 1 1 1 | 4 1 1 1 | 4 1 | (-) 125 | -0.070676 | | 4 1 1 1 | 2 2 1 1 | 2 2 | (-) 127 | 0.038366 | | 4 1 1 1 | 1 3 1 1 | 1 3 | (-) 130 | -0.082118 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9956 Printed all single excitations greater than 0.197381 Printed all double excitations greater than 0.032261 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.7178 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0000 % Double Excitation Contribution (+/-): 0.0000 % / 100.0000 % ||T1||/||T2|| : 0.0000 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.467428 | | 3 2 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.371932 | | 3 2 1 1 | 3 1 1 1 | 3 1 | (-) 3 | -0.334584 | | 3 2 1 1 | 1 2 1 1 | 1 2 | (-) 12 | -0.371932 | | 3 2 1 1 | 2 2 1 1 | 2 2 | (-) 13 | -0.243535 | | 3 2 1 1 | 3 2 1 1 | 3 2 | (-) 14 | -0.239846 | | 3 2 1 1 | 1 3 1 1 | 1 3 | (-) 23 | -0.334584 | | 3 2 1 1 | 2 3 1 1 | 2 3 | (-) 24 | -0.239846 | +=============================================================================+ 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 : 17.4964 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.4154 % Double Excitation Contribution (+/-): 0.0000 % / 99.5846 % ||T1||/||T2|| : 0.0646 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 2 1 | 2 | | -0.045955 | | 4 1 | 3 1 | 3 | | 0.044548 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.525417 | | 3 2 1 1 | 3 1 1 1 | 3 1 | (-) 3 | -0.379259 | | 3 2 1 1 | 1 2 1 1 | 1 2 | (-) 12 | 0.525417 | | 3 2 1 1 | 1 3 1 1 | 1 3 | (-) 23 | 0.379259 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9186 Printed all single excitations greater than 0.012890 Printed all double excitations greater than 0.199584 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= 0.540869 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.315286 8.579372 2 0.540869 14.717786 Converged root to diff. 0.000000 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -7.476528575453017 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.5794 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.3981 % Double Excitation Contribution (+/-): 0.0000 % / 2.6019 % ||T1||/||T2|| : 6.1183 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 1 | 1 | | 0.983731 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 1 1 1 | 1 1 | (-) 122 | -0.068413 | | 4 1 1 1 | 2 1 1 1 | 2 1 | (-) 123 | 0.074595 | | 4 1 1 1 | 4 1 1 1 | 4 1 | (-) 125 | -0.070676 | | 4 1 1 1 | 2 2 1 1 | 2 2 | (-) 127 | 0.038366 | | 4 1 1 1 | 1 3 1 1 | 1 3 | (-) 130 | -0.082118 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9956 Printed all single excitations greater than 0.197381 Printed all double excitations greater than 0.032261 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.7178 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0000 % Double Excitation Contribution (+/-): 0.0000 % / 100.0000 % ||T1||/||T2|| : 0.0000 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.467428 | | 3 2 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.371932 | | 3 2 1 1 | 3 1 1 1 | 3 1 | (-) 3 | -0.334584 | | 3 2 1 1 | 1 2 1 1 | 1 2 | (-) 12 | -0.371932 | | 3 2 1 1 | 2 2 1 1 | 2 2 | (-) 13 | -0.243535 | | 3 2 1 1 | 3 2 1 1 | 3 2 | (-) 14 | -0.239846 | | 3 2 1 1 | 1 3 1 1 | 1 3 | (-) 23 | -0.334584 | | 3 2 1 1 | 2 3 1 1 | 2 3 | (-) 24 | -0.239846 | +=============================================================================+ 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= 0.315286 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.315286 8.579372 Converged root to diff. 0.000000 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -7.702111132865434 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.5794 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.3981 % Double Excitation Contribution (+/-): 0.0000 % / 2.6019 % ||T1||/||T2|| : 6.1183 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 1 | 1 | | 0.983731 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 1 1 1 | 1 1 | (-) 122 | -0.068413 | | 4 1 1 1 | 2 1 1 1 | 2 1 | (-) 123 | 0.074595 | | 4 1 1 1 | 4 1 1 1 | 4 1 | (-) 125 | -0.070676 | | 4 1 1 1 | 2 2 1 1 | 2 2 | (-) 127 | 0.038366 | | 4 1 1 1 | 1 3 1 1 | 1 3 | (-) 130 | -0.082118 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9956 Printed all single excitations greater than 0.197381 Printed all double excitations greater than 0.032261 ******************************************************************************* ******************************************************************************* * * * * * SUMMARY OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* Total SCF energy: -7.9811688097 Total MP2 energy: -8.0085472174 Total CC2 energy: -8.0087027578 +=============================================================================+ | sym. | Exci. | CC2 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.1284246 | 3.49461 | 28185.945 | 95.30 | | ^1A1 | 2 | 0.2306216 | 6.27553 | 50615.583 | 96.29 | | ^1A1 | 3 | 0.2438358 | 6.63511 | 53515.767 | 95.44 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.1069252 | 2.90958 | 23467.363 | 99.48 | | ^3A1 | 2 | 0.2031054 | 5.52678 | 44576.477 | 99.26 | | ^3A1 | 3 | 0.2356094 | 6.41126 | 51710.281 | 99.15 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.1646999 | 4.48171 | 36147.452 | 94.70 | | ^1B1 | 2 | 0.2492713 | 6.78302 | 54708.728 | 95.10 | | ^1B1 | 3 | 0.3291913 | 8.95775 | 72249.131 | 95.77 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.1519100 | 4.13368 | 33340.383 | 99.31 | | ^3B1 | 2 | 0.2447181 | 6.65912 | 53709.411 | 98.93 | | ^3B1 | 3 | 0.3038684 | 8.26868 | 66691.395 | 99.19 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.1646999 | 4.48171 | 36147.452 | 94.70 | | ^1B2 | 2 | 0.2492713 | 6.78302 | 54708.728 | 95.10 | | ^1B2 | 3 | 0.3291913 | 8.95775 | 72249.131 | 95.77 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.1519100 | 4.13368 | 33340.383 | 99.31 | | ^3B2 | 2 | 0.2447181 | 6.65912 | 53709.411 | 98.93 | | ^3B2 | 3 | 0.3038684 | 8.26868 | 66691.395 | 99.19 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.3236396 | 8.80668 | 71030.676 | 94.91 | | ^1A2 | 2 | 0.6391737 | 17.39280 | 140282.415 | 0.10 | | ^1A2 | 3 | 0.7234566 | 19.68626 | 158780.375 | 2.15 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.3248658 | 8.84005 | 71299.792 | 99.10 | | ^3A2 | 2 | 0.6388343 | 17.38357 | 140207.922 | 0.00 | | ^3A2 | 3 | 0.7236370 | 19.69116 | 158819.957 | 1.23 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -7.8802781420 2 ^1A1 -7.7780811891 3 ^1A1 -7.7648669793 1 ^3A1 -7.9017775827 2 ^3A1 -7.8055973808 3 ^3A1 -7.7730933807 1 ^1B1 -7.8440028465 2 ^1B1 -7.7594314507 3 ^1B1 -7.6795114923 1 ^3B1 -7.8567927917 2 ^3B1 -7.7639846732 3 ^3B1 -7.7048344001 1 ^1B2 -7.8440028465 2 ^1B2 -7.7594314507 3 ^1B2 -7.6795114923 1 ^3B2 -7.8567927917 2 ^3B2 -7.7639846732 3 ^3B2 -7.7048344001 1 ^1A2 -7.6850631835 2 ^1A2 -7.3695290405 3 ^1A2 -7.2852461324 1 ^3A2 -7.6838369974 2 ^3A2 -7.3698684538 3 ^3A2 -7.2850657816 Total SCF energy: -7.9811688097 Total RSTAR energy: -8.0087027578 Total CCSD energy: -8.0173972499 +=============================================================================+ | sym. | Exci. | CCSD Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.1191363 | 3.24186 | 26147.403 | 89.23 | | ^1A1 | 2 | 0.2223199 | 6.04963 | 48793.583 | 90.85 | | ^1A1 | 3 | 0.2374129 | 6.46033 | 52106.097 | 90.74 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.1041272 | 2.83344 | 22853.270 | 98.60 | | ^3A1 | 2 | 0.2000150 | 5.44269 | 43898.226 | 98.23 | | ^3A1 | 3 | 0.2308144 | 6.28078 | 50657.915 | 97.83 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.1555841 | 4.23366 | 34146.761 | 88.89 | | ^1B1 | 2 | 0.2419872 | 6.58481 | 53110.057 | 89.86 | | ^1B1 | 3 | 0.3197327 | 8.70037 | 70173.226 | 89.78 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.1450983 | 3.94832 | 31845.388 | 97.83 | | ^3B1 | 2 | 0.2383836 | 6.48675 | 52319.150 | 97.52 | | ^3B1 | 3 | 0.2976202 | 8.09866 | 65320.084 | 97.80 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.1555841 | 4.23366 | 34146.761 | 88.89 | | ^1B2 | 2 | 0.2419872 | 6.58481 | 53110.057 | 89.86 | | ^1B2 | 3 | 0.3197327 | 8.70037 | 70173.226 | 89.78 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.1450983 | 3.94832 | 31845.388 | 97.83 | | ^3B2 | 2 | 0.2383836 | 6.48675 | 52319.150 | 97.52 | | ^3B2 | 3 | 0.2976202 | 8.09866 | 65320.084 | 97.80 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.3154006 | 8.58249 | 69222.425 | 89.52 | | ^1A2 | 2 | 0.5467329 | 14.87736 | 119994.002 | 0.72 | | ^1A2 | 3 | 0.6626982 | 18.03293 | 145445.438 | 1.76 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.3152861 | 8.57937 | 69197.299 | 97.40 | | ^3A2 | 2 | 0.5408687 | 14.71779 | 118706.952 | 0.00 | | ^3A2 | 3 | 0.6429802 | 17.49638 | 141117.834 | 0.42 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -7.8982609155 2 ^1A1 -7.7950773235 3 ^1A1 -7.7799843999 1 ^3A1 -7.9132700907 2 ^3A1 -7.8173822129 3 ^3A1 -7.7865828016 1 ^1B1 -7.8618131586 2 ^1B1 -7.7754100222 3 ^1B1 -7.6976645053 1 ^3B1 -7.8722989864 2 ^3B1 -7.7790136611 3 ^3B1 -7.7197770438 1 ^1B2 -7.8618131586 2 ^1B2 -7.7754100222 3 ^1B2 -7.6976645053 1 ^3B2 -7.8722989864 2 ^3B2 -7.7790136611 3 ^3B2 -7.7197770438 1 ^1A2 -7.7019966729 2 ^1A2 -7.4706643442 3 ^1A2 -7.3546990667 1 ^3A2 -7.7021111529 2 ^3A2 -7.4765285755 3 ^3A2 -7.3744170808 Total SCF energy: -7.9811688097 Total RSTAR energy: -8.0173972499 Total CC3 energy: -8.0173972750 +=============================================================================+ | sym. | Exci. | CC3 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.1191364 | 3.24187 | 26147.421 | 89.23 | | ^1A1 | 2 | 0.2223199 | 6.04963 | 48793.586 | 90.85 | | ^1A1 | 3 | 0.2374129 | 6.46033 | 52106.102 | 90.74 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.1041271 | 2.83344 | 22853.265 | 98.60 | | ^3A1 | 2 | 0.2000151 | 5.44269 | 43898.241 | 98.23 | | ^3A1 | 3 | 0.2308145 | 6.28078 | 50657.924 | 97.83 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.1555841 | 4.23366 | 34146.765 | 88.89 | | ^1B1 | 2 | 0.2419872 | 6.58481 | 53110.061 | 89.86 | | ^1B1 | 3 | 0.3197328 | 8.70037 | 70173.229 | 89.78 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.1450983 | 3.94833 | 31845.396 | 97.83 | | ^3B1 | 2 | 0.2383836 | 6.48675 | 52319.159 | 97.52 | | ^3B1 | 3 | 0.2976203 | 8.09866 | 65320.095 | 97.80 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.1555841 | 4.23366 | 34146.765 | 88.89 | | ^1B2 | 2 | 0.2419872 | 6.58481 | 53110.061 | 89.86 | | ^1B2 | 3 | 0.3197328 | 8.70037 | 70173.229 | 89.78 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.1450983 | 3.94833 | 31845.396 | 97.83 | | ^3B2 | 2 | 0.2383836 | 6.48675 | 52319.159 | 97.52 | | ^3B2 | 3 | 0.2976203 | 8.09866 | 65320.095 | 97.80 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.3154006 | 8.58249 | 69222.428 | 89.52 | | ^1A2 | 2 | 0.5467329 | 14.87736 | 119994.007 | 0.72 | | ^1A2 | 3 | 0.6626982 | 18.03294 | 145445.444 | 1.76 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.3152861 | 8.57937 | 69197.309 | 97.40 | | ^3A2 | 2 | 0.5408687 | 14.71779 | 118706.957 | 0.00 | | ^3A2 | 3 | 0.6429802 | 17.49638 | 141117.840 | 0.42 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -7.8982608557 2 ^1A1 -7.7950773391 3 ^1A1 -7.7799844042 1 ^3A1 -7.9132701384 2 ^3A1 -7.8173821705 3 ^3A1 -7.7865827864 1 ^1B1 -7.8618131663 2 ^1B1 -7.7754100304 3 ^1B1 -7.6976645156 1 ^3B1 -7.8722989726 2 ^3B1 -7.7790136448 3 ^3B1 -7.7197770203 1 ^1B2 -7.8618131663 2 ^1B2 -7.7754100304 3 ^1B2 -7.6976645156 1 ^3B2 -7.8722989726 2 ^3B2 -7.7790136448 3 ^3B2 -7.7197770203 1 ^1A2 -7.7019966814 2 ^1A2 -7.4706643444 3 ^1A2 -7.3546990672 1 ^3A2 -7.7021111329 2 ^3A2 -7.4765285755 3 ^3A2 -7.3744170807 1 a.u. = 27.21138 eV. 1 a.u. = 219474.62934 cm-1. ******************************************************************************* ******************************************************************************* * * * * * END OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* CPU and wall time for CC : 288.701 48.347 Date and time (Linux) : Wed Oct 9 17:26:57 2019 Host name : nazare087.cluster .-------------------------------------. | End of Coupled Cluster Section (CC) | `-------------------------------------' Total CPU time used in DALTON: 4 minutes 49 seconds Total wall time used in DALTON: 48.47 seconds Date and time (Linux) : Wed Oct 9 17:26:57 2019 Host name : nazare087.cluster