************************************************************************ *************** Dalton - An Electronic Structure Program *************** ************************************************************************ This is output from DALTON release Dalton2017.alpha (2017) ( Web site: http://daltonprogram.org ) ---------------------------------------------------------------------------- NOTE: Dalton is an experimental code for the evaluation of molecular properties using (MC)SCF, DFT, CI, and CC wave functions. The authors accept no responsibility for the performance of the code or for the correctness of the results. The code (in whole or part) is provided under a licence and is not to be reproduced for further distribution without the written permission of the authors or their representatives. See the home page "http://daltonprogram.org" for further information. If results obtained with this code are published, the appropriate citations would be both of: K. Aidas, C. Angeli, K. L. Bak, V. Bakken, R. Bast, L. Boman, O. Christiansen, R. Cimiraglia, S. Coriani, P. Dahle, E. K. Dalskov, U. Ekstroem, T. Enevoldsen, J. J. Eriksen, P. Ettenhuber, B. Fernandez, L. Ferrighi, H. Fliegl, L. Frediani, K. Hald, A. Halkier, C. Haettig, H. Heiberg, T. Helgaker, A. C. Hennum, H. Hettema, E. Hjertenaes, S. Hoest, I.-M. Hoeyvik, M. F. Iozzi, B. Jansik, H. J. Aa. Jensen, D. Jonsson, P. Joergensen, J. Kauczor, S. Kirpekar, T. Kjaergaard, W. Klopper, S. Knecht, R. Kobayashi, H. Koch, J. Kongsted, A. Krapp, K. Kristensen, A. Ligabue, O. B. Lutnaes, J. I. Melo, K. V. Mikkelsen, R. H. Myhre, C. Neiss, C. B. Nielsen, P. Norman, J. Olsen, J. M. H. Olsen, A. Osted, M. J. Packer, F. Pawlowski, T. B. Pedersen, P. F. Provasi, S. Reine, Z. Rinkevicius, T. A. Ruden, K. Ruud, V. Rybkin, P. Salek, C. C. M. Samson, A. Sanchez de Meras, T. Saue, S. P. A. Sauer, B. Schimmelpfennig, K. Sneskov, A. H. Steindal, K. O. Sylvester-Hvid, P. R. Taylor, A. M. Teale, E. I. Tellgren, D. P. Tew, A. J. Thorvaldsen, L. Thoegersen, O. Vahtras, M. A. Watson, D. J. D. Wilson, M. Ziolkowski and H. Agren, "The Dalton quantum chemistry program system", WIREs Comput. Mol. Sci. 2014, 4:269–284 (doi: 10.1002/wcms.1172) and Dalton, a Molecular Electronic Structure Program, Release Dalton2017.alpha (2017), see http://daltonprogram.org ---------------------------------------------------------------------------- Authors in alphabetical order (major contribution(s) in parenthesis): Kestutis Aidas, Vilnius University, Lithuania (QM/MM) Celestino Angeli, University of Ferrara, Italy (NEVPT2) Keld L. Bak, UNI-C, Denmark (AOSOPPA, non-adiabatic coupling, magnetic properties) Vebjoern Bakken, University of Oslo, Norway (DALTON; geometry optimizer, symmetry detection) Radovan Bast, UiT The Arctic U. of Norway, Norway (DALTON installation and execution frameworks) Pablo Baudin, University of Valencia, Spain (Cholesky excitation energies) Linus Boman, NTNU, Norway (Cholesky decomposition and subsystems) Ove Christiansen, Aarhus University, Denmark (CC module) Renzo Cimiraglia, University of Ferrara, Italy (NEVPT2) Sonia Coriani, University of Trieste, Italy (CC module, MCD in RESPONS) Janusz Cukras, University of Trieste, Italy (MChD in RESPONS) Paal Dahle, University of Oslo, Norway (Parallelization) Erik K. Dalskov, UNI-C, Denmark (SOPPA) Thomas Enevoldsen, Univ. of Southern Denmark, Denmark (SOPPA) Janus J. Eriksen, Aarhus University, Denmark (Polarizable embedding model, TDA) Rasmus Faber, University of Copenhagen, Denmark (Vib.avg. NMR with SOPPA, parallel AO-SOPPA) Berta Fernandez, U. of Santiago de Compostela, Spain (doublet spin, ESR in RESPONS) Lara Ferrighi, Aarhus University, Denmark (PCM Cubic response) Heike Fliegl, University of Oslo, Norway (CCSD(R12)) Luca Frediani, UiT The Arctic U. of Norway, Norway (PCM) Bin Gao, UiT The Arctic U. of Norway, Norway (Gen1Int library) Christof Haettig, Ruhr-University Bochum, Germany (CC module) Kasper Hald, Aarhus University, Denmark (CC module) Asger Halkier, Aarhus University, Denmark (CC module) Frederik Beyer Hansen, University of Copenhagen, Denmark (Parallel AO-SOPPA) Erik D. Hedegaard, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM) Hanne Heiberg, University of Oslo, Norway (geometry analysis, selected one-electron integrals) Trygve Helgaker, University of Oslo, Norway (DALTON; ABACUS, ERI, DFT modules, London, and much more) Alf Christian Hennum, University of Oslo, Norway (Parity violation) Hinne Hettema, University of Auckland, New Zealand (quadratic response in RESPONS; SIRIUS supersymmetry) Eirik Hjertenaes, NTNU, Norway (Cholesky decomposition) Pi A. B. Haase, University of Copenhagen, Denmark (Triplet AO-SOPPA) Maria Francesca Iozzi, University of Oslo, Norway (RPA) Brano Jansik Technical Univ. of Ostrava Czech Rep. (DFT cubic response) Hans Joergen Aa. Jensen, Univ. of Southern Denmark, Denmark (DALTON; SIRIUS, RESPONS, ABACUS modules, London, and much more) Dan Jonsson, UiT The Arctic U. of Norway, Norway (cubic response in RESPONS module) Poul Joergensen, Aarhus University, Denmark (RESPONS, ABACUS, and CC modules) Maciej Kaminski, University of Warsaw, Poland (CPPh in RESPONS) Joanna Kauczor, Linkoeping University, Sweden (Complex polarization propagator (CPP) module) Sheela Kirpekar, Univ. of Southern Denmark, Denmark (Mass-velocity & Darwin integrals) Wim Klopper, KIT Karlsruhe, Germany (R12 code in CC, SIRIUS, and ABACUS modules) Stefan Knecht, ETH Zurich, Switzerland (Parallel CI and MCSCF) Rika Kobayashi, Australian National Univ., Australia (DIIS in CC, London in MCSCF) Henrik Koch, NTNU, Norway (CC module, Cholesky decomposition) Jacob Kongsted, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM) Andrea Ligabue, University of Modena, Italy (CTOCD, AOSOPPA) Nanna H. List Univ. of Southern Denmark, Denmark (Polarizable embedding model) Ola B. Lutnaes, University of Oslo, Norway (DFT Hessian) Juan I. Melo, University of Buenos Aires, Argentina (LRESC, Relativistic Effects on NMR Shieldings) Kurt V. Mikkelsen, University of Copenhagen, Denmark (MC-SCRF and QM/MM) Rolf H. Myhre, NTNU, Norway (Cholesky, subsystems and ECC2) Christian Neiss, Univ. Erlangen-Nuernberg, Germany (CCSD(R12)) Christian B. Nielsen, University of Copenhagen, Denmark (QM/MM) Patrick Norman, Linkoeping University, Sweden (Cubic response and complex frequency response in RESPONS) Jeppe Olsen, Aarhus University, Denmark (SIRIUS CI/density modules) Jogvan Magnus H. Olsen, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM) Anders Osted, Copenhagen University, Denmark (QM/MM) Martin J. Packer, University of Sheffield, UK (SOPPA) Filip Pawlowski, Kazimierz Wielki University, Poland (CC3) Morten N. Pedersen, Univ. of Southern Denmark, Denmark (Polarizable embedding model) Thomas B. Pedersen, University of Oslo, Norway (Cholesky decomposition) Patricio F. Provasi, University of Northeastern, Argentina (Analysis of coupling constants in localized orbitals) Zilvinas Rinkevicius, KTH Stockholm, Sweden (open-shell DFT, ESR) Elias Rudberg, KTH Stockholm, Sweden (DFT grid and basis info) Torgeir A. Ruden, University of Oslo, Norway (Numerical derivatives in ABACUS) Kenneth Ruud, UiT The Arctic U. of Norway, Norway (DALTON; ABACUS magnetic properties and much more) Pawel Salek, KTH Stockholm, Sweden (DALTON; DFT code) Claire C. M. Samson University of Karlsruhe Germany (Boys localization, r12 integrals in ERI) Alfredo Sanchez de Meras, University of Valencia, Spain (CC module, Cholesky decomposition) Trond Saue, Paul Sabatier University, France (direct Fock matrix construction) Stephan P. A. Sauer, University of Copenhagen, Denmark (SOPPA(CCSD), SOPPA prop., AOSOPPA, vibrational g-factors) Bernd Schimmelpfennig, Forschungszentrum Karlsruhe, Germany (AMFI module) Kristian Sneskov, Aarhus University, Denmark (Polarizable embedding model, QM/MM) Arnfinn H. Steindal, UiT The Arctic U. of Norway, Norway (parallel QM/MM, Polarizable embedding model) Casper Steinmann, Univ. of Southern Denmark, Denmark (QFIT, Polarizable embedding model) K. O. Sylvester-Hvid, University of Copenhagen, Denmark (MC-SCRF) Peter R. Taylor, VLSCI/Univ. of Melbourne, Australia (Symmetry handling ABACUS, integral transformation) Andrew M. Teale, University of Nottingham, England (DFT-AC, DFT-D) David P. Tew, University of Bristol, England (CCSD(R12)) Olav Vahtras, KTH Stockholm, Sweden (triplet response, spin-orbit, ESR, TDDFT, open-shell DFT) David J. Wilson, La Trobe University, Australia (DFT Hessian and DFT magnetizabilities) Hans Agren, KTH Stockholm, Sweden (SIRIUS module, RESPONS, MC-SCRF solvation model) -------------------------------------------------------------------------------- Date and time (Linux) : Wed Oct 9 17:24:04 2019 Host name : nazare078.cluster * Work memory size : 6400000000 = 47.684 gigabytes. * Directories for basis set searches: 1) /home/CEISAM/jacquemin-d/TITOU/LIH/TZ 2) /home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis Compilation information ----------------------- Who compiled | blondel-a Host | jaws.cluster System | Linux-3.10.0-862.9.1.el7.x86_64 CMake generator | Unix Makefiles Processor | x86_64 64-bit integers | ON MPI | OFF Fortran compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/ifort Fortran compiler version | ifort (IFORT) 18.0.3 20180410 C compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/icc C compiler version | icc (ICC) 18.0.3 20180410 C++ compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/icpc C++ compiler version | icpc (ICC) 18.0.3 20180410 Static linking | ON Last Git revision | 9303ffee678b31bc7478a34c517e03bc6fdd0083 Git branch | master Configuration time | 2018-07-26 15:11:23.544354 Content of the .dal input file ---------------------------------- **DALTON INPUT .RUN WAVE FUNCTIONS **INTEGRALS .DIPLEN .DEROVL .DERHAM **WAVE FUNCTIONS .CC *CC INP .CC2 .CCSD .CC3 *CCEXCI .NCCEXCI 3 3 3 3 3 3 3 3 **END OF DALTON INPUT Content of the .mol file ---------------------------- BASIS cc-pVTZ CO/Scan Dalton Run w/o symmetry AtomTypes=2 Charge=0 Cartesian Charge=3.0 Atoms=1 Li 0.0000000 0.0000000000 0.000 Charge=1.0 Atoms=1 H 0.00000000 0.0000000000 2.300 ******************************************************************* *********** 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 -0.28888916 Isotope 1 1 : 0.00000000 0.00000000 2.01111084 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 -0.2888891589 H : 4 x 0.0000000000 5 y 0.0000000000 6 z 2.0111108411 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 : 1.217108 0.000000 Max interatomic separation is 1.2171 Angstrom ( 2.3000 Bohr) between atoms 2 and 1, "H " and "Li ". Min HX interatomic separation is 1.2171 Angstrom ( 2.3000 Bohr) Bond distances (Angstrom): -------------------------- atom 1 atom 2 distance ------ ------ -------- bond distance: H Li 1.217108 Principal moments of inertia (u*A**2) and principal axes -------------------------------------------------------- IA 0.000000 0.000000 0.000000 1.000000 IB 1.305423 0.000000 1.000000 0.000000 IC 1.305423 1.000000 0.000000 0.000000 Rotational constants -------------------- @ The molecule is linear. B = 387138.14 MHz ( 12.913538 cm-1) @ Nuclear repulsion energy : 1.304347826087 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 1.14444336 2.90888470 9.70299492 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 0.31 seconds Total CPU time used in HERMIT: 0.33 seconds Total wall time used in HERMIT: 0.08 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 -2.498994 -0.574880 -0.164311 -0.065815 Huckel EWMO eigenvalues for symmetry : 2 -0.130000 Huckel EWMO eigenvalues for symmetry : 3 -0.130000 ********************************************************************** *SIRIUS* a direct, restricted step, second order MCSCF program * ********************************************************************** Date and time (Linux) : Wed Oct 9 17:24:04 2019 Host name : nazare078.cluster Title lines from ".mol" input file: CO/Scan Dalton Run w/o symmetry Print level on unit LUPRI = 2 is 0 Print level on unit LUW4 = 2 is 5 @ (Integral direct) CC calculation. @ This is a combination run starting with @ a restricted, closed shell Hartree-Fock calculation Initial molecular orbitals are obtained according to ".MOSTART EWMO " input option Wave function specification ============================ For the specification of the Coupled Cluster: see later. @ Wave function type --- CC --- @ Number of closed shell electrons 4 @ Number of electrons in active shells 0 @ Total charge of the molecule 0 @ Spin multiplicity and 2 M_S 1 0 @ Total number of symmetries 4 (point group: C2v) @ Reference state symmetry 1 (irrep name : A1 ) Orbital specifications ====================== @ Abelian symmetry species All | 1 2 3 4 @ | A1 B1 B2 A2 --- | --- --- --- --- @ Total number of orbitals 50 | 24 11 11 4 @ Number of basis functions 50 | 24 11 11 4 ** Automatic occupation of RHF orbitals ** -- Initial occupation of symmetries is determined from extended Huckel guess. -- Initial occupation of symmetries is : @ Occupied SCF orbitals 2 | 2 0 0 0 Maximum number of Fock iterations 0 Maximum number of DIIS iterations 60 Maximum number of QC-SCF iterations 60 Threshold for SCF convergence 1.00D-06 Changes of defaults for CC: --------------------------- -Iterative triple excitations included -Excitation energies calculated *********************************************** ***** DIIS acceleration of SCF iterations ***** *********************************************** C1-DIIS algorithm; max error vectors = 8 Automatic occupation of symmetries with 4 electrons. Iter Total energy Error norm Delta(E) SCF occupation ----------------------------------------------------------------------------- Calculating AOSUPINT (Precalculated AO two-electron integrals are transformed to P-supermatrix elements. Threshold for discarding integrals : 1.00D-12 ) @ 1 -7.92320822541 6.94D-01 -7.92D+00 2 0 0 0 Virial theorem: -V/T = 1.942510 @ MULPOP Li 0.61; H -0.61; 1 Level shift: doubly occupied orbital energies shifted by -2.00D-01 ----------------------------------------------------------------------------- @ 2 -7.95401583286 1.42D-01 -3.08D-02 2 0 0 0 Virial theorem: -V/T = 1.967531 @ MULPOP Li 0.32; H -0.32; 2 Level shift: doubly occupied orbital energies shifted by -5.00D-02 ----------------------------------------------------------------------------- @ 3 -7.95660086236 2.76D-02 -2.59D-03 2 0 0 0 Virial theorem: -V/T = 1.971146 @ MULPOP Li 0.23; H -0.23; 3 Level shift: doubly occupied orbital energies shifted by -1.25D-02 ----------------------------------------------------------------------------- @ 4 -7.95680378080 6.07D-03 -2.03D-04 2 0 0 0 Virial theorem: -V/T = 1.971551 @ MULPOP Li 0.21; H -0.21; ----------------------------------------------------------------------------- @ 5 -7.95682231568 1.42D-03 -1.85D-05 2 0 0 0 Virial theorem: -V/T = 1.971595 @ MULPOP Li 0.20; H -0.20; ----------------------------------------------------------------------------- @ 6 -7.95682354662 2.75D-04 -1.23D-06 2 0 0 0 Virial theorem: -V/T = 1.971624 @ MULPOP Li 0.20; H -0.20; ----------------------------------------------------------------------------- @ 7 -7.95682358861 2.42D-05 -4.20D-08 2 0 0 0 Virial theorem: -V/T = 1.971633 @ MULPOP Li 0.20; H -0.20; ----------------------------------------------------------------------------- @ 8 -7.95682358882 2.40D-06 -2.09D-10 2 0 0 0 Virial theorem: -V/T = 1.971633 @ MULPOP Li 0.20; H -0.20; ----------------------------------------------------------------------------- @ 9 -7.95682358882 3.74D-07 -2.04D-12 2 0 0 0 @ *** DIIS converged in 9 iterations ! @ Converged SCF energy, gradient: -7.956823588817 3.74D-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 -2.42027849 -0.31886058 0.00485939 0.06821540 0.10743044 0.20370088 0.23385896 0.26826831 0.38825483 0.48254219 0.62390160 0.73266737 0.78540563 0.82025885 0.98777326 1.30232339 1.33350453 1.83649998 2.89656190 3.75344457 4.04795595 4.70144362 2 B1 0.03649172 0.12682930 0.23822298 0.37645081 0.72759192 0.73941522 0.76441511 0.95576537 1.51525643 3.74757484 4.56469782 3 B2 0.03649172 0.12682930 0.23822298 0.37645081 0.72759192 0.73941522 0.76441511 0.95576537 1.51525643 3.74757484 4.56469782 4 A2 0.23385896 0.73266737 0.78540563 3.75344457 E(LUMO) : 0.00485939 au (symmetry 1) - E(HOMO) : -0.31886058 au (symmetry 1) ------------------------------------------ gap : 0.32371997 au --- Writing SIRIFC interface file CPU and wall time for SCF : 0.162 0.023 .-----------------------------------. | --- Final results from SIRIUS --- | `-----------------------------------' @ Spin multiplicity: 1 @ Spatial symmetry: 1 ( irrep A1 in C2v ) @ Total charge of molecule: 0 @ Final HF energy: -7.956823588817 @ Nuclear repulsion: 1.304347826087 @ Electronic energy: -9.261171414904 @ Final gradient norm: 0.000000374388 Date and time (Linux) : Wed Oct 9 17:24:04 2019 Host name : nazare078.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 0.9908 -0.0123 -0.0263 0.0099 -0.0528 -0.0902 0.0000 2 Li :s -0.0320 0.8791 0.1455 0.0090 -0.9023 -0.7343 0.0000 3 Li :s -0.0243 -0.1526 -0.3567 1.0206 -1.0812 -0.2293 -0.0000 4 Li :s 0.0149 -0.3686 1.1131 -0.9107 2.8773 1.0307 -0.0000 5 Li :pz -0.1420 0.9497 -0.3465 0.2564 0.6815 0.3059 0.0000 6 Li :pz 0.0699 -0.4085 0.1230 1.3129 0.4095 -0.9205 -0.0000 7 Li :pz 0.0553 -0.3577 -0.4036 -1.5145 -0.6632 0.3166 -0.0000 8 Li :dxx 0.0055 -0.0186 0.0236 0.0045 0.0461 0.1326 0.1235 9 Li :dyy 0.0055 -0.0186 0.0236 0.0045 0.0461 0.1326 -0.1235 10 Li :dzz -0.0050 0.0212 0.0207 -0.0485 0.1095 -0.0547 -0.0000 11 Li :dxx 0.0038 -0.0197 -0.0794 -0.0259 -0.2772 -0.3943 -0.5831 12 Li :dyy 0.0038 -0.0197 -0.0794 -0.0259 -0.2772 -0.3943 0.5831 13 Li :dzz 0.0036 -0.0111 -0.0180 0.2776 -0.4054 0.5633 -0.0000 14 Li :fxxz 0.0033 -0.0093 -0.0019 -0.0188 -0.0209 0.0781 0.0235 15 Li :fyyz 0.0033 -0.0093 -0.0019 -0.0188 -0.0209 0.0781 -0.0235 16 Li :fzzz 0.0002 0.0006 0.0007 -0.0085 -0.0097 0.0712 -0.0000 17 H :s 0.0118 0.8011 -0.1136 0.1008 0.0242 0.2866 -0.0000 18 H :s 0.0327 -0.1567 0.0027 0.1816 -0.1468 -0.0674 -0.0000 19 H :s 0.0066 -0.0490 -0.1002 -1.0410 -0.0678 -0.4801 0.0000 21 H :pz -0.0087 -0.0095 0.0042 -0.0174 0.0615 -0.0967 0.0000 24 H :dzz -0.0005 0.0047 0.0001 -0.0063 0.0008 0.0165 -0.0000 Orbital 8 9 10 11 12 1 Li :s -0.0167 0.1166 0.0805 0.1549 0.0000 2 Li :s -0.0490 -0.5644 0.0137 0.4856 0.0000 3 Li :s 4.8469 1.0538 -6.6345 2.0939 0.0000 4 Li :s -0.4736 -1.8106 -0.3082 -0.5992 -0.0000 5 Li :pz -0.6854 0.4754 -4.0998 0.9648 0.0000 6 Li :pz 4.8408 -0.2425 -0.6337 1.0866 0.0000 7 Li :pz -0.7744 -0.0868 1.7200 -0.6459 -0.0000 8 Li :dxx 0.0707 -0.1214 -0.1562 -0.4686 0.6058 9 Li :dyy 0.0707 -0.1214 -0.1562 -0.4686 -0.6058 10 Li :dzz -0.1405 -0.4490 0.0635 0.4105 -0.0000 11 Li :dxx -0.3172 0.6462 0.5823 0.2342 -0.3895 12 Li :dyy -0.3172 0.6462 0.5823 0.2342 0.3895 13 Li :dzz 1.3567 1.0706 -1.1872 -0.0228 0.0000 14 Li :fxxz 0.0103 0.1235 -0.3231 -0.0326 -0.2802 15 Li :fyyz 0.0103 0.1235 -0.3231 -0.0326 0.2802 16 Li :fzzz 0.0345 0.0710 -0.2731 -0.1095 0.0000 17 H :s -0.6329 -0.3361 0.3429 0.0436 -0.0000 18 H :s 0.9548 0.7204 -1.2117 0.9468 0.0000 19 H :s -6.4700 -1.1812 9.6355 -3.0827 -0.0000 20 H :pz 0.0023 0.0177 0.0314 -0.0262 -0.0000 21 H :pz -0.0130 -0.1639 0.0399 0.2794 0.0000 22 H :dxx -0.0307 -0.0153 0.0407 -0.0459 0.0040 23 H :dyy -0.0307 -0.0153 0.0407 -0.0459 -0.0040 24 H :dzz -0.0311 -0.0136 0.0332 -0.0552 -0.0000 Molecular orbitals for symmetry species 2 (B1 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 Li :px 0.3476 -0.2982 0.2458 -3.6056 0.0532 0.6827 -0.0000 2 Li :px -0.4817 -1.6154 0.0580 4.0597 0.0323 -0.4618 -0.0000 3 Li :px 1.0126 1.2471 -0.1649 0.6223 -0.0393 -0.2356 0.0000 4 Li :dxz 0.0230 -0.0133 -0.2818 0.0910 -0.7999 1.3079 -0.0000 5 Li :dxz -0.0919 0.1842 1.1460 -0.0011 0.6228 -0.6906 0.0000 6 Li :fxxx 0.0160 0.0572 0.0094 -0.1964 -0.1346 -0.1118 -0.2041 7 Li :fxyy 0.0160 0.0572 0.0094 -0.1964 -0.1346 -0.1118 0.6124 8 Li :fxzz 0.0202 0.0530 -0.0590 -0.2143 0.5484 0.5154 0.0000 9 H :px 0.0016 -0.0020 0.0035 -0.0078 0.0200 0.0399 -0.0000 10 H :px -0.0016 -0.0119 0.0736 0.0022 -0.2500 -0.3319 0.0000 11 H :dxz 0.0004 -0.0020 -0.0122 0.0075 0.0022 0.0316 0.0000 Orbital 8 9 10 1 Li :px -5.6638 -3.7553 1.7260 2 Li :px 1.4822 2.1462 -0.8208 3 Li :px 2.5950 1.3982 -0.6836 4 Li :dxz 0.1162 -1.4344 0.3134 5 Li :dxz -0.0098 0.2084 -0.1986 6 Li :fxxx 0.4262 0.1106 -0.0638 7 Li :fxyy 0.4262 0.1106 -0.0638 8 Li :fxzz 0.4696 -0.6103 -0.0398 9 H :px 0.0126 -0.1431 -0.3838 10 H :px -0.1625 2.2627 0.0177 11 H :dxz -0.0020 -0.0121 0.9896 Molecular orbitals for symmetry species 3 (B2 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 Li :py 0.3476 -0.2982 0.2458 -3.6056 0.0532 0.6827 -0.0000 2 Li :py -0.4817 -1.6154 0.0580 4.0597 0.0323 -0.4618 0.0000 3 Li :py 1.0126 1.2471 -0.1649 0.6223 -0.0393 -0.2356 0.0000 4 Li :dyz 0.0230 -0.0133 -0.2818 0.0910 -0.7999 1.3079 -0.0000 5 Li :dyz -0.0919 0.1842 1.1460 -0.0011 0.6228 -0.6906 -0.0000 6 Li :fxxy 0.0160 0.0572 0.0094 -0.1964 -0.1346 -0.1118 0.6124 7 Li :fyyy 0.0160 0.0572 0.0094 -0.1964 -0.1346 -0.1118 -0.2041 8 Li :fyzz 0.0202 0.0530 -0.0590 -0.2143 0.5484 0.5154 0.0000 9 H :py 0.0016 -0.0020 0.0035 -0.0078 0.0200 0.0399 -0.0000 10 H :py -0.0016 -0.0119 0.0736 0.0022 -0.2500 -0.3319 0.0000 11 H :dyz 0.0004 -0.0020 -0.0122 0.0075 0.0022 0.0316 0.0000 Orbital 8 9 10 1 Li :py -5.6638 -3.7553 1.7260 2 Li :py 1.4822 2.1462 -0.8208 3 Li :py 2.5950 1.3982 -0.6836 4 Li :dyz 0.1162 -1.4344 0.3134 5 Li :dyz -0.0098 0.2084 -0.1986 6 Li :fxxy 0.4262 0.1106 -0.0638 7 Li :fyyy 0.4262 0.1106 -0.0638 8 Li :fyzz 0.4696 -0.6103 -0.0398 9 H :py 0.0126 -0.1431 -0.3838 10 H :py -0.1625 2.2627 0.0177 11 H :dyz -0.0020 -0.0121 0.9896 Molecular orbitals for symmetry species 4 (A2 ) ------------------------------------------------ Orbital 1 2 3 4 1 Li :dxy -0.2469 -1.2116 -0.8086 -0.1853 2 Li :dxy 1.1663 0.7789 0.4625 0.0669 3 Li :fxyz -0.0470 0.5603 -0.8327 -0.2070 4 H :dxy 0.0045 -0.0080 0.0216 1.0361 Total CPU time used in SIRIUS : 0.22 seconds Total wall time used in SIRIUS : 0.03 seconds Date and time (Linux) : Wed Oct 9 17:24:04 2019 Host name : nazare078.cluster NOTE: 1 informational messages have been issued. Check output, result, and error files for "INFO". .---------------------------------------. | End of Wave Function Section (SIRIUS) | `---------------------------------------' .------------------------------------------. | Starting in Coupled Cluster Section (CC) | `------------------------------------------' ******************************************************************************* ******************************************************************************* * * * * * START OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 44 Number of t2 amplitudes : 1532 Total number of amplitudes in ccsd : 1576 Iter. 1: Coupled cluster MP2 energy : -8.0016506443406747 Iter. 1: Coupled cluster CC2 energy : -8.0016481028683728 Iter. 2: Coupled cluster CC2 energy : -8.0017616438950760 Iter. 3: Coupled cluster CC2 energy : -8.0017639756149332 Iter. 4: Coupled cluster CC2 energy : -8.0017618284632874 Iter. 5: Coupled cluster CC2 energy : -8.0017622173420566 Iter. 6: Coupled cluster CC2 energy : -8.0017622297970679 Iter. 7: Coupled cluster CC2 energy : -8.0017622166541553 Iter. 8: Coupled cluster CC2 energy : -8.0017622186249824 CC2 energy converged to within 0.10D-07 is -8.001762218625 Final 2-norm of the CC vector function: 2.96634043D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -7.9568235888 Total MP2 energy: -8.0016506443 Total CC2 energy: -8.0017622186 +--------------------------------------------+ ! Calculating singlet intermediates for CCLR ! +--------------------------------------------+ E-intermediates calculated Fock-intermediate calculated ******************************************************************* * * *---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------* * * *---------- CALCULATION OF EXCITATION ENERGIES >---------* * * ******************************************************************* +--------------------------+ ! CC2 Excitation Energies ! +--------------------------+ -------------------------- Symmetry class Nr.: 1 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1576 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 23 Start vector guessed from diagonal ... selected element no. 24 Start vector guessed from diagonal ... selected element no. 25 SYMMETRY CLASS NR. 1 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1539920438 4.1903366701 2 0.2495544627 6.7907223665 3 0.2713112038 7.3827534080 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -7.847770174789804 @@ 1 2 -7.752207755899006 @@ 1 3 -7.730451014792219 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.1903 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.3115 % Double Excitation Contribution : 3.6885 % ||T1||/||T2|| : 5.1099 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 23 | | 0.891412 | | 1 1 | 2 2 | 24 | | -0.204142 | | 1 1 | 3 2 | 25 | | -0.328379 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 2 | 23 23 | 276 | -0.075365 | | 1 1 1 1 | 2 1 2 2 | 24 23 | 299 | 0.096319 | | 1 1 1 1 | 4 1 2 2 | 26 23 | 348 | 0.073227 | | 1 1 1 1 | 6 1 2 2 | 28 23 | 401 | -0.062716 | | 1 1 1 1 | 9 1 2 2 | 31 23 | 488 | 0.062330 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9860 Printed all single excitations greater than 0.196277 Printed all double excitations greater than 0.038411 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.7907 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.3348 % Double Excitation Contribution : 3.6652 % ||T1||/||T2|| : 5.1268 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 2 | 24 | | 0.900443 | | 1 1 | 3 2 | 25 | | -0.359783 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 24 23 | 299 | -0.054261 | | 1 1 1 1 | 2 2 2 2 | 24 24 | 300 | 0.092947 | | 1 1 1 1 | 3 2 2 2 | 25 24 | 324 | -0.052505 | | 1 1 1 1 | 4 2 2 2 | 26 24 | 349 | 0.056860 | | 1 1 1 1 | 6 2 2 2 | 28 24 | 402 | -0.082783 | | 1 1 1 1 | 9 2 2 2 | 31 24 | 489 | 0.057043 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9838 Printed all single excitations greater than 0.196301 Printed all double excitations greater than 0.038289 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.3828 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.9504 % Double Excitation Contribution : 4.0496 % ||T1||/||T2|| : 4.8676 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 23 | | 0.393932 | | 1 1 | 2 2 | 24 | | 0.292315 | | 1 1 | 3 2 | 25 | | 0.827208 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 2 | 23 23 | 276 | -0.043641 | | 1 1 1 1 | 3 1 2 2 | 25 23 | 323 | -0.081341 | | 1 1 1 1 | 3 2 2 2 | 25 24 | 324 | 0.080472 | | 1 1 1 1 | 4 3 2 2 | 26 25 | 350 | 0.067558 | | 1 1 1 1 | 6 3 2 2 | 28 25 | 403 | -0.066800 | | 1 1 1 1 | 9 3 2 2 | 31 25 | 490 | 0.062180 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9761 Printed all single excitations greater than 0.195909 Printed all double excitations greater than 0.040247 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 3108 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 23 Start vector guessed from diagonal ... selected element no. 24 Start vector guessed from diagonal ... selected element no. 25 SYMMETRY CLASS NR. 1 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1360949331 3.7033315139 2 0.2257832370 6.1438744106 3 0.2703587140 7.3568348425 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -7.865667285515603 @@ 1 2 -7.775978981609776 @@ 1 3 -7.731403504576536 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.7033 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4871 % Double Excitation Contribution (+/-): 0.0072 % / 0.5057 % ||T1||/||T2|| : 13.9272 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 23 | | 0.846628 | | 1 1 | 2 2 | 24 | | -0.356407 | | 1 1 | 3 2 | 25 | | -0.265063 | | 1 1 | 4 2 | 26 | | -0.213337 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 24 23 | (-) 299 | 0.026447 | | 1 1 1 1 | 4 1 2 2 | 26 23 | (-) 348 | 0.028823 | | 1 1 1 1 | 6 1 2 2 | 28 23 | (-) 401 | -0.027106 | | 1 1 1 1 | 9 1 2 2 | 31 23 | (-) 488 | 0.030712 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9812 Printed all single excitations greater than 0.199486 Printed all double excitations greater than 0.014324 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.1439 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3105 % Double Excitation Contribution (+/-): 0.0034 % / 0.6861 % ||T1||/||T2|| : 12.0017 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 23 | | 0.285606 | | 1 1 | 2 2 | 24 | | 0.795281 | | 1 1 | 3 2 | 25 | | -0.402251 | | 1 1 | 6 2 | 28 | | -0.272978 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 24 23 | (-) 299 | 0.044921 | | 1 1 1 1 | 4 1 2 2 | 26 23 | (-) 348 | 0.017383 | | 1 1 1 1 | 6 1 2 2 | 28 23 | (-) 401 | -0.016732 | | 1 1 1 1 | 4 2 2 2 | 26 24 | (-) 349 | 0.021753 | | 1 1 1 1 | 6 2 2 2 | 28 24 | (-) 402 | -0.027186 | | 1 1 1 1 | 9 2 2 2 | 31 24 | (-) 489 | 0.026770 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9772 Printed all single excitations greater than 0.199309 Printed all double excitations greater than 0.016607 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.3568 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9748 % Double Excitation Contribution (+/-): 0.0057 % / 1.0196 % ||T1||/||T2|| : 9.8255 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 23 | | 0.421686 | | 1 1 | 2 2 | 24 | | 0.243487 | | 1 1 | 3 2 | 25 | | 0.833314 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 24 23 | (-) 299 | 0.040945 | | 1 1 1 1 | 3 1 2 2 | 25 23 | (-) 323 | 0.029771 | | 1 1 1 1 | 4 1 2 2 | 26 23 | (-) 348 | 0.024625 | | 1 1 1 1 | 6 1 2 2 | 28 23 | (-) 401 | -0.024759 | | 1 1 1 1 | 3 2 2 2 | 25 24 | (-) 324 | -0.040892 | | 1 1 1 1 | 4 3 2 2 | 26 25 | (-) 350 | 0.032741 | | 1 1 1 1 | 6 3 2 2 | 28 25 | (-) 403 | -0.030982 | | 1 1 1 1 | 9 3 2 2 | 31 25 | (-) 490 | 0.030338 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9695 Printed all single excitations greater than 0.198972 Printed all double excitations greater than 0.020251 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1166 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 12 Start vector guessed from diagonal ... selected element no. 13 Start vector guessed from diagonal ... selected element no. 14 SYMMETRY CLASS NR. 2 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1910622561 5.1990684591 2 0.2768702780 7.5340235109 3 0.3554966204 9.6735551220 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -7.810699962512895 @@ 2 2 -7.724891940626246 @@ 2 3 -7.646265598262432 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.1991 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.6254 % Double Excitation Contribution : 4.3746 % ||T1||/||T2|| : 4.6754 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 12 | | 0.815211 | | 2 1 | 2 2 | 13 | | -0.513304 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 2 1 2 | 1 24 | 507 | -0.075784 | | 2 1 1 1 | 2 2 1 2 | 2 24 | 508 | 0.085446 | | 2 1 1 1 | 4 2 1 2 | 4 24 | 510 | 0.071970 | | 2 1 1 1 | 6 2 1 2 | 6 24 | 512 | -0.065930 | | 2 1 1 1 | 9 2 1 2 | 9 24 | 515 | 0.060958 | | 2 1 1 1 | 1 4 1 2 | 1 26 | 551 | 0.047860 | | 2 1 1 1 | 2 4 1 2 | 2 26 | 552 | -0.043982 | | 2 1 1 1 | 4 4 1 2 | 4 26 | 554 | -0.051157 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9804 Printed all single excitations greater than 0.195576 Printed all double excitations greater than 0.041831 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.5340 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.7414 % Double Excitation Contribution : 4.2586 % ||T1||/||T2|| : 4.7415 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 12 | | 0.532761 | | 2 1 | 2 2 | 13 | | 0.792135 | | 2 1 | 4 2 | 15 | | 0.200953 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 2 1 2 | 1 24 | 507 | -0.051261 | | 2 1 1 1 | 2 2 1 2 | 2 24 | 508 | 0.070731 | | 2 1 1 1 | 6 2 1 2 | 6 24 | 512 | -0.054537 | | 2 1 1 1 | 1 4 1 2 | 1 26 | 551 | -0.065401 | | 2 1 1 1 | 2 4 1 2 | 2 26 | 552 | 0.072500 | | 2 1 1 1 | 4 4 1 2 | 4 26 | 554 | 0.069107 | | 2 1 1 1 | 6 4 1 2 | 6 26 | 556 | -0.059295 | | 2 1 1 1 | 9 4 1 2 | 9 26 | 559 | 0.063145 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9920 Printed all single excitations greater than 0.195695 Printed all double excitations greater than 0.041273 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.6736 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.2053 % Double Excitation Contribution : 3.7947 % ||T1||/||T2|| : 5.0351 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 3 2 | 14 | | 0.966895 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 6 1 2 | 1 28 | 595 | -0.060242 | | 2 1 1 1 | 2 6 1 2 | 2 28 | 596 | 0.083620 | | 2 1 1 1 | 4 6 1 2 | 4 28 | 598 | 0.065469 | | 2 1 1 1 | 6 6 1 2 | 6 28 | 600 | -0.087688 | | 2 1 1 1 | 7 6 1 2 | 7 28 | 601 | -0.042902 | | 2 1 1 1 | 9 6 1 2 | 9 28 | 603 | 0.066561 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9817 Printed all single excitations greater than 0.196169 Printed all double excitations greater than 0.038960 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 2310 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 12 Start vector guessed from diagonal ... selected element no. 13 Start vector guessed from diagonal ... selected element no. 14 SYMMETRY CLASS NR. 2 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1704285758 4.6375974555 2 0.2675307764 7.2798827436 3 0.3354219859 9.1272965295 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -7.831333642860180 @@ 2 2 -7.734231442261765 @@ 2 3 -7.666340232773392 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.6376 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4539 % Double Excitation Contribution (+/-): 0.0052 % / 0.5409 % ||T1||/||T2|| : 13.4948 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 12 | | 0.723487 | | 2 1 | 2 2 | 13 | | -0.597583 | | 2 1 | 3 2 | 14 | | 0.274218 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 2 1 2 | 1 24 | (-) 507 | 0.022918 | | 2 1 1 1 | 2 2 1 2 | 2 24 | (-) 508 | -0.029748 | | 2 1 1 1 | 4 2 1 2 | 4 24 | (-) 510 | -0.023027 | | 2 1 1 1 | 6 2 1 2 | 6 24 | (-) 512 | 0.025896 | | 2 1 1 1 | 9 2 1 2 | 9 24 | (-) 515 | -0.024027 | | 2 1 1 1 | 2 4 1 2 | 2 26 | (-) 552 | 0.016075 | | 2 1 1 1 | 9 4 1 2 | 9 26 | (-) 559 | 0.016991 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9795 Printed all single excitations greater than 0.199453 Printed all double excitations greater than 0.014780 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.2799 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0052 % Double Excitation Contribution (+/-): 0.0045 % / 0.9903 % ||T1||/||T2|| : 9.9759 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 12 | | 0.674857 | | 2 1 | 2 2 | 13 | | 0.660725 | | 2 1 | 3 2 | 14 | | -0.210396 | | 2 1 | 4 2 | 15 | | 0.215956 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 2 1 2 | 1 24 | (-) 507 | 0.032199 | | 2 1 1 1 | 2 2 1 2 | 2 24 | (-) 508 | -0.040708 | | 2 1 1 1 | 4 2 1 2 | 4 24 | (-) 510 | -0.030189 | | 2 1 1 1 | 6 2 1 2 | 6 24 | (-) 512 | 0.034271 | | 2 1 1 1 | 9 2 1 2 | 9 24 | (-) 515 | -0.027215 | | 2 1 1 1 | 1 4 1 2 | 1 26 | (-) 551 | 0.024542 | | 2 1 1 1 | 2 4 1 2 | 2 26 | (-) 552 | -0.030285 | | 2 1 1 1 | 4 4 1 2 | 4 26 | (-) 554 | -0.021166 | | 2 1 1 1 | 6 4 1 2 | 6 26 | (-) 556 | 0.023099 | | 2 1 1 1 | 9 4 1 2 | 9 26 | (-) 559 | -0.020494 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9957 Printed all single excitations greater than 0.199003 Printed all double excitations greater than 0.019948 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.1273 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2591 % Double Excitation Contribution (+/-): 0.0049 % / 0.7360 % ||T1||/||T2|| : 11.5746 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 2 2 | 13 | | 0.350158 | | 2 1 | 3 2 | 14 | | 0.919030 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 4 1 2 | 2 26 | (-) 552 | -0.020551 | | 2 1 1 1 | 4 4 1 2 | 4 26 | (-) 554 | -0.018285 | | 2 1 1 1 | 6 4 1 2 | 6 26 | (-) 556 | 0.018942 | | 2 1 1 1 | 1 6 1 2 | 1 28 | (-) 595 | 0.032265 | | 2 1 1 1 | 2 6 1 2 | 2 28 | (-) 596 | -0.035343 | | 2 1 1 1 | 4 6 1 2 | 4 28 | (-) 598 | -0.029011 | | 2 1 1 1 | 6 6 1 2 | 6 28 | (-) 600 | 0.026487 | | 2 1 1 1 | 9 6 1 2 | 9 28 | (-) 603 | -0.028812 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9864 Printed all single excitations greater than 0.199258 Printed all double excitations greater than 0.017215 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1166 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 12 Start vector guessed from diagonal ... selected element no. 13 Start vector guessed from diagonal ... selected element no. 14 SYMMETRY CLASS NR. 3 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1910622561 5.1990684591 2 0.2768702780 7.5340235109 3 0.3554966204 9.6735551220 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -7.810699962512894 @@ 3 2 -7.724891940626248 @@ 3 3 -7.646265598262432 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.1991 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.6254 % Double Excitation Contribution : 4.3746 % ||T1||/||T2|| : 4.6754 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 12 | | 0.815211 | | 3 1 | 2 2 | 13 | | -0.513304 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 2 1 2 | 1 24 | 507 | -0.075784 | | 3 1 1 1 | 2 2 1 2 | 2 24 | 508 | 0.085446 | | 3 1 1 1 | 4 2 1 2 | 4 24 | 510 | 0.071970 | | 3 1 1 1 | 6 2 1 2 | 6 24 | 512 | -0.065930 | | 3 1 1 1 | 9 2 1 2 | 9 24 | 515 | 0.060958 | | 3 1 1 1 | 1 4 1 2 | 1 26 | 551 | 0.047860 | | 3 1 1 1 | 2 4 1 2 | 2 26 | 552 | -0.043982 | | 3 1 1 1 | 4 4 1 2 | 4 26 | 554 | -0.051157 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9804 Printed all single excitations greater than 0.195576 Printed all double excitations greater than 0.041831 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.5340 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.7414 % Double Excitation Contribution : 4.2586 % ||T1||/||T2|| : 4.7415 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 12 | | 0.532761 | | 3 1 | 2 2 | 13 | | 0.792135 | | 3 1 | 4 2 | 15 | | 0.200953 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 2 1 2 | 1 24 | 507 | -0.051261 | | 3 1 1 1 | 2 2 1 2 | 2 24 | 508 | 0.070731 | | 3 1 1 1 | 6 2 1 2 | 6 24 | 512 | -0.054537 | | 3 1 1 1 | 1 4 1 2 | 1 26 | 551 | -0.065401 | | 3 1 1 1 | 2 4 1 2 | 2 26 | 552 | 0.072500 | | 3 1 1 1 | 4 4 1 2 | 4 26 | 554 | 0.069107 | | 3 1 1 1 | 6 4 1 2 | 6 26 | 556 | -0.059295 | | 3 1 1 1 | 9 4 1 2 | 9 26 | 559 | 0.063145 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9920 Printed all single excitations greater than 0.195695 Printed all double excitations greater than 0.041273 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.6736 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.2053 % Double Excitation Contribution : 3.7947 % ||T1||/||T2|| : 5.0351 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 3 2 | 14 | | 0.966895 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 6 1 2 | 1 28 | 595 | -0.060242 | | 3 1 1 1 | 2 6 1 2 | 2 28 | 596 | 0.083620 | | 3 1 1 1 | 4 6 1 2 | 4 28 | 598 | 0.065469 | | 3 1 1 1 | 6 6 1 2 | 6 28 | 600 | -0.087688 | | 3 1 1 1 | 7 6 1 2 | 7 28 | 601 | -0.042902 | | 3 1 1 1 | 9 6 1 2 | 9 28 | 603 | 0.066561 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9817 Printed all single excitations greater than 0.196169 Printed all double excitations greater than 0.038960 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 2310 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 12 Start vector guessed from diagonal ... selected element no. 13 Start vector guessed from diagonal ... selected element no. 14 SYMMETRY CLASS NR. 3 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1704285758 4.6375974555 2 0.2675307764 7.2798827436 3 0.3354219859 9.1272965295 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -7.831333642860178 @@ 3 2 -7.734231442261765 @@ 3 3 -7.666340232773392 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.6376 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4539 % Double Excitation Contribution (+/-): 0.0052 % / 0.5409 % ||T1||/||T2|| : 13.4948 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 12 | | 0.723487 | | 3 1 | 2 2 | 13 | | -0.597583 | | 3 1 | 3 2 | 14 | | 0.274218 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 2 1 2 | 1 24 | (-) 507 | 0.022918 | | 3 1 1 1 | 2 2 1 2 | 2 24 | (-) 508 | -0.029748 | | 3 1 1 1 | 4 2 1 2 | 4 24 | (-) 510 | -0.023027 | | 3 1 1 1 | 6 2 1 2 | 6 24 | (-) 512 | 0.025896 | | 3 1 1 1 | 9 2 1 2 | 9 24 | (-) 515 | -0.024027 | | 3 1 1 1 | 2 4 1 2 | 2 26 | (-) 552 | 0.016075 | | 3 1 1 1 | 9 4 1 2 | 9 26 | (-) 559 | 0.016991 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9795 Printed all single excitations greater than 0.199453 Printed all double excitations greater than 0.014780 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.2799 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0052 % Double Excitation Contribution (+/-): 0.0045 % / 0.9903 % ||T1||/||T2|| : 9.9759 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 12 | | 0.674857 | | 3 1 | 2 2 | 13 | | 0.660725 | | 3 1 | 3 2 | 14 | | -0.210396 | | 3 1 | 4 2 | 15 | | 0.215956 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 2 1 2 | 1 24 | (-) 507 | 0.032199 | | 3 1 1 1 | 2 2 1 2 | 2 24 | (-) 508 | -0.040708 | | 3 1 1 1 | 4 2 1 2 | 4 24 | (-) 510 | -0.030189 | | 3 1 1 1 | 6 2 1 2 | 6 24 | (-) 512 | 0.034271 | | 3 1 1 1 | 9 2 1 2 | 9 24 | (-) 515 | -0.027215 | | 3 1 1 1 | 1 4 1 2 | 1 26 | (-) 551 | 0.024542 | | 3 1 1 1 | 2 4 1 2 | 2 26 | (-) 552 | -0.030285 | | 3 1 1 1 | 4 4 1 2 | 4 26 | (-) 554 | -0.021166 | | 3 1 1 1 | 6 4 1 2 | 6 26 | (-) 556 | 0.023099 | | 3 1 1 1 | 9 4 1 2 | 9 26 | (-) 559 | -0.020494 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9957 Printed all single excitations greater than 0.199003 Printed all double excitations greater than 0.019948 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.1273 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2591 % Double Excitation Contribution (+/-): 0.0049 % / 0.7360 % ||T1||/||T2|| : 11.5746 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 2 2 | 13 | | 0.350158 | | 3 1 | 3 2 | 14 | | 0.919030 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 4 1 2 | 2 26 | (-) 552 | -0.020551 | | 3 1 1 1 | 4 4 1 2 | 4 26 | (-) 554 | -0.018285 | | 3 1 1 1 | 6 4 1 2 | 6 26 | (-) 556 | 0.018942 | | 3 1 1 1 | 1 6 1 2 | 1 28 | (-) 595 | 0.032265 | | 3 1 1 1 | 2 6 1 2 | 2 28 | (-) 596 | -0.035343 | | 3 1 1 1 | 4 6 1 2 | 4 28 | (-) 598 | -0.029011 | | 3 1 1 1 | 6 6 1 2 | 6 28 | (-) 600 | 0.026487 | | 3 1 1 1 | 9 6 1 2 | 9 28 | (-) 603 | -0.028812 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9864 Printed all single excitations greater than 0.199258 Printed all double excitations greater than 0.017215 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 844 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 5 Start vector guessed from diagonal ... selected element no.262 Start vector guessed from diagonal ... selected element no.263 SYMMETRY CLASS NR. 4 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3503253615 9.5328380110 2 0.7109044693 19.3446946512 3 0.7877802239 21.4365903457 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -7.651436857097901 @@ 4 2 -7.290857749308383 @@ 4 3 -7.213981994719623 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.5328 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.6339 % Double Excitation Contribution : 4.3661 % ||T1||/||T2|| : 4.6801 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 2 | 5 | | 0.974450 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 3 3 2 2 | 7 25 | 683 | -0.080803 | | 4 1 1 1 | 4 3 2 2 | 8 25 | 684 | 0.091740 | | 4 1 1 1 | 2 4 1 2 | 2 26 | 686 | 0.085353 | | 4 1 1 1 | 4 4 1 2 | 4 26 | 688 | -0.073941 | | 4 1 1 1 | 3 4 2 2 | 7 26 | 691 | 0.069616 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9910 Printed all single excitations greater than 0.195585 Printed all double excitations greater than 0.041790 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.3447 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0562 % Double Excitation Contribution : 99.9438 % ||T1||/||T2|| : 0.0237 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 2 | 5 | | 0.023033 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 2 2 | 12 12 | 254 | 0.999651 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9999 Printed all single excitations greater than 0.004742 Printed all double excitations greater than 0.199944 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 21.4366 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 75.8513 % Double Excitation Contribution : 24.1487 % ||T1||/||T2|| : 1.7723 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 2 2 | 6 | | 0.629090 | | 4 1 | 3 2 | 7 | | 0.596448 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 2 2 | 13 12 | 255 | -0.299550 | | 3 2 1 1 | 1 2 2 2 | 12 13 | 276 | -0.299545 | | 3 2 1 1 | 2 2 2 2 | 13 13 | 277 | 0.117264 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9720 Printed all single excitations greater than 0.174185 Printed all double excitations greater than 0.098283 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 1680 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 5 Start vector guessed from diagonal ... selected element no.*** Start vector guessed from diagonal ... selected element no.*** SYMMETRY CLASS NR. 4 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3508085170 9.5459853400 2 0.7107046058 19.3392560878 3 0.7891016398 21.4725479010 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -7.650953701631438 @@ 4 2 -7.291057612841687 @@ 4 3 -7.212660578835158 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.5460 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2187 % Double Excitation Contribution (+/-): 0.0045 % / 0.7769 % ||T1||/||T2|| : 11.2688 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 2 | 5 | | 0.991542 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 3 3 2 2 | 7 25 | (-) 683 | 0.034109 | | 4 1 1 1 | 4 3 2 2 | 8 25 | (-) 684 | -0.041534 | | 4 1 1 1 | 2 4 1 2 | 2 26 | (-) 686 | -0.034583 | | 4 1 1 1 | 4 4 1 2 | 4 26 | (-) 688 | 0.035867 | | 4 1 1 1 | 3 4 2 2 | 7 26 | (-) 691 | -0.034812 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9949 Printed all single excitations greater than 0.199217 Printed all double excitations greater than 0.017679 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.3393 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0000 % Double Excitation Contribution (+/-): 0.0000 % / 100.0000 % ||T1||/||T2|| : 0.0000 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 2 2 | 12 12 | (-) 254 | 1.000000 | +=============================================================================+ Norm of Printed Amplitude Vector : 1.0000 Printed all single excitations greater than 0.001000 Printed all double excitations greater than 0.200000 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 21.4725 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0706 % Double Excitation Contribution (+/-): 0.0039 % / 1.9255 % ||T1||/||T2|| : 7.1295 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 2 2 | 6 | | 0.589631 | | 4 1 | 3 2 | 7 | | 0.791885 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 2 2 | 13 12 | (-) 255 | -0.078104 | | 3 2 1 1 | 1 2 2 2 | 12 13 | (-) 276 | 0.078101 | | 4 1 1 1 | 3 3 2 2 | 7 25 | (-) 683 | 0.028534 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9939 Printed all single excitations greater than 0.198061 Printed all double excitations greater than 0.027781 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 44 Number of t2 amplitudes : 1532 Total number of amplitudes in ccsd : 1576 Iter. 1: Coupled cluster RSTAR energy : -8.0017622186249824 Iter. 1: Coupled cluster CCSD energy : -8.0093153079240356 Iter. 2: Coupled cluster CCSD energy : -8.0122995570057469 Iter. 3: Coupled cluster CCSD energy : -8.0123211773028125 Iter. 4: Coupled cluster CCSD energy : -8.0123228544088185 Iter. 5: Coupled cluster CCSD energy : -8.0123317611664806 Iter. 6: Coupled cluster CCSD energy : -8.0123357513343763 Iter. 7: Coupled cluster CCSD energy : -8.0123367296482897 Iter. 8: Coupled cluster CCSD energy : -8.0123366714990478 Iter. 9: Coupled cluster CCSD energy : -8.0123365933869728 Iter. 10: Coupled cluster CCSD energy : -8.0123365513700424 Iter. 11: Coupled cluster CCSD energy : -8.0123365409122460 Iter. 12: Coupled cluster CCSD energy : -8.0123365517863370 Iter. 13: Coupled cluster CCSD energy : -8.0123365552828059 CCSD energy converged to within 0.10D-07 is -8.012336555283 Final 2-norm of the CC vector function: 9.01031112D-08 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -7.9568235888 Total RSTAR energy: -8.0017622186 Total CCSD energy: -8.0123365553 +--------------------------------------------+ ! Calculating singlet intermediates for CCLR ! +--------------------------------------------+ E-intermediates calculated Fock-intermediate calculated Gamma-intermediate calculated BF-intermediate calculated C-intermediate calculated D-intermediate calculated +--------------------------------------------+ ! Calculating triplet intermediates for CCLR ! +--------------------------------------------+ Triplet D and CD intermediate calculated ******************************************************************* * * *---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------* * * *---------- CALCULATION OF EXCITATION ENERGIES >---------* * * ******************************************************************* +---------------------------+ ! CCSD Excitation Energies ! +---------------------------+ -------------------------- Symmetry class Nr.: 1 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1576 Converging for 3 roots. Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 1 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1460100232 3.9731348411 2 0.2421379102 6.5889077068 3 0.2661125440 7.2412906775 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -7.866326532036819 @@ 1 2 -7.770198645062114 @@ 1 3 -7.746224011296264 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.9731 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.7890 % Double Excitation Contribution : 8.2110 % ||T1||/||T2|| : 3.3435 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 23 | | 0.865252 | | 1 1 | 2 2 | 24 | | -0.209856 | | 1 1 | 3 2 | 25 | | -0.324067 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 2 | 23 23 | 276 | -0.089889 | | 1 1 1 1 | 2 1 2 2 | 24 23 | 299 | 0.129627 | | 1 1 1 1 | 4 1 2 2 | 26 23 | 348 | 0.111281 | | 1 1 1 1 | 6 1 2 2 | 28 23 | 401 | -0.105669 | | 1 1 1 1 | 9 1 2 2 | 31 23 | 488 | 0.110034 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9789 Printed all single excitations greater than 0.191613 Printed all double excitations greater than 0.057310 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.5889 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.1489 % Double Excitation Contribution : 7.8511 % ||T1||/||T2|| : 3.4259 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 2 | 24 | | 0.870896 | | 1 1 | 3 2 | 25 | | -0.369607 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 24 23 | 299 | -0.076359 | | 1 1 1 1 | 2 2 2 2 | 24 24 | 300 | 0.113955 | | 1 1 1 1 | 4 2 2 2 | 26 24 | 349 | 0.089446 | | 1 1 1 1 | 6 2 2 2 | 28 24 | 402 | -0.131237 | | 1 1 1 1 | 9 2 2 2 | 31 24 | 489 | 0.103048 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9745 Printed all single excitations greater than 0.191988 Printed all double excitations greater than 0.056040 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.2413 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.4186 % Double Excitation Contribution : 7.5814 % ||T1||/||T2|| : 3.4914 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 23 | | 0.400182 | | 1 1 | 2 2 | 24 | | 0.298239 | | 1 1 | 3 2 | 25 | | 0.799988 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 2 2 | 25 23 | 323 | -0.085773 | | 1 1 1 1 | 3 2 2 2 | 25 24 | 324 | 0.101601 | | 1 1 1 1 | 4 3 2 2 | 26 25 | 350 | 0.092613 | | 1 1 1 1 | 6 3 2 2 | 28 25 | 403 | -0.098785 | | 1 1 1 1 | 9 3 2 2 | 31 25 | 490 | 0.102974 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9673 Printed all single excitations greater than 0.192269 Printed all double excitations greater than 0.055069 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 3108 Converging for 3 roots. Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 1 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1333061152 3.6274439185 2 0.2225283534 6.0553045206 3 0.2650268929 7.2117486080 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -7.879030440073986 @@ 1 2 -7.789808201932130 @@ 1 3 -7.747309662408885 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.6274 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7976 % Double Excitation Contribution (+/-): 0.0095 % / 1.1929 % ||T1||/||T2|| : 9.0648 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 23 | | 0.852718 | | 1 1 | 2 2 | 24 | | -0.334675 | | 1 1 | 3 2 | 25 | | -0.280228 | | 1 1 | 4 2 | 26 | | -0.201346 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 24 23 | (-) 299 | 0.036100 | | 1 1 1 1 | 4 1 2 2 | 26 23 | (-) 348 | 0.039318 | | 1 1 1 1 | 6 1 2 2 | 28 23 | (-) 401 | -0.043977 | | 1 1 1 1 | 9 1 2 2 | 31 23 | (-) 488 | 0.050279 | | 1 1 1 1 | 12 1 2 2 | 34 23 | (-) 584 | 0.023278 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9829 Printed all single excitations greater than 0.198794 Printed all double excitations greater than 0.021930 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.0553 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4923 % Double Excitation Contribution (+/-): 0.0035 % / 1.5041 % ||T1||/||T2|| : 8.0826 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 23 | | 0.234605 | | 1 1 | 2 2 | 24 | | 0.809278 | | 1 1 | 3 2 | 25 | | -0.404254 | | 1 1 | 6 2 | 28 | | -0.268172 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 24 23 | (-) 299 | 0.056377 | | 1 1 1 1 | 6 1 2 2 | 28 23 | (-) 401 | -0.027464 | | 1 1 1 1 | 4 2 2 2 | 26 24 | (-) 349 | 0.034724 | | 1 1 1 1 | 6 2 2 2 | 28 24 | (-) 402 | -0.037952 | | 1 1 1 1 | 9 2 2 2 | 31 24 | (-) 489 | 0.044840 | | 1 1 1 1 | 6 3 2 2 | 28 25 | (-) 403 | 0.025668 | | 1 1 1 1 | 9 3 2 2 | 31 25 | (-) 490 | -0.024650 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9773 Printed all single excitations greater than 0.198487 Printed all double excitations greater than 0.024557 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.2117 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9659 % Double Excitation Contribution (+/-): 0.0065 % / 2.0275 % ||T1||/||T2|| : 6.9399 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 23 | | 0.427473 | | 1 1 | 2 2 | 24 | | 0.260814 | | 1 1 | 3 2 | 25 | | 0.820263 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 24 23 | (-) 299 | 0.043686 | | 1 1 1 1 | 3 1 2 2 | 25 23 | (-) 323 | 0.041158 | | 1 1 1 1 | 4 1 2 2 | 26 23 | (-) 348 | 0.032019 | | 1 1 1 1 | 6 1 2 2 | 28 23 | (-) 401 | -0.034125 | | 1 1 1 1 | 9 1 2 2 | 31 23 | (-) 488 | 0.030336 | | 1 1 1 1 | 3 2 2 2 | 25 24 | (-) 324 | -0.051328 | | 1 1 1 1 | 4 3 2 2 | 26 25 | (-) 350 | 0.046183 | | 1 1 1 1 | 6 3 2 2 | 28 25 | (-) 403 | -0.049419 | | 1 1 1 1 | 9 3 2 2 | 31 25 | (-) 490 | 0.051310 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9696 Printed all single excitations greater than 0.197955 Printed all double excitations greater than 0.028524 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1166 Converging for 3 roots. Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 2 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1831749077 4.9844427906 2 0.2709450854 7.3727908178 3 0.3466096401 9.4317280866 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -7.829161647599872 @@ 2 2 -7.741391469914765 @@ 2 3 -7.665726915220930 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.9844 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.2479 % Double Excitation Contribution : 8.7521 % ||T1||/||T2|| : 3.2289 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 12 | | 0.785467 | | 2 1 | 2 2 | 13 | | -0.514256 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 2 1 2 | 1 24 | 507 | -0.087861 | | 2 1 1 1 | 2 2 1 2 | 2 24 | 508 | 0.104720 | | 2 1 1 1 | 4 2 1 2 | 4 24 | 510 | 0.094191 | | 2 1 1 1 | 6 2 1 2 | 6 24 | 512 | -0.101067 | | 2 1 1 1 | 9 2 1 2 | 9 24 | 515 | 0.101862 | | 2 1 1 1 | 1 4 1 2 | 1 26 | 551 | 0.063514 | | 2 1 1 1 | 2 4 1 2 | 2 26 | 552 | -0.068970 | | 2 1 1 1 | 4 4 1 2 | 4 26 | 554 | -0.070417 | | 2 1 1 1 | 6 4 1 2 | 6 26 | 556 | 0.060693 | | 2 1 1 1 | 9 4 1 2 | 9 26 | 559 | -0.069115 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9756 Printed all single excitations greater than 0.191048 Printed all double excitations greater than 0.059168 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.3728 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.9121 % Double Excitation Contribution : 8.0879 % ||T1||/||T2|| : 3.3711 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 12 | | 0.541886 | | 2 1 | 2 2 | 13 | | 0.761407 | | 2 1 | 4 2 | 15 | | 0.198934 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 2 1 2 | 2 24 | 508 | 0.074855 | | 2 1 1 1 | 6 2 1 2 | 6 24 | 512 | -0.076773 | | 2 1 1 1 | 9 2 1 2 | 9 24 | 515 | 0.067017 | | 2 1 1 1 | 1 4 1 2 | 1 26 | 551 | -0.082864 | | 2 1 1 1 | 2 4 1 2 | 2 26 | 552 | 0.094132 | | 2 1 1 1 | 4 4 1 2 | 4 26 | 554 | 0.093772 | | 2 1 1 1 | 6 4 1 2 | 6 26 | 556 | -0.091463 | | 2 1 1 1 | 9 4 1 2 | 9 26 | 559 | 0.099931 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9858 Printed all single excitations greater than 0.191742 Printed all double excitations greater than 0.056879 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.4317 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.5534 % Double Excitation Contribution : 8.4466 % ||T1||/||T2|| : 3.2923 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 3 2 | 14 | | 0.939599 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 6 1 2 | 1 28 | 595 | -0.090177 | | 2 1 1 1 | 2 6 1 2 | 2 28 | 596 | 0.124311 | | 2 1 1 1 | 4 6 1 2 | 4 28 | 598 | 0.101997 | | 2 1 1 1 | 6 6 1 2 | 6 28 | 600 | -0.136601 | | 2 1 1 1 | 9 6 1 2 | 9 28 | 603 | 0.118333 | | 2 1 1 1 | 1 6 2 2 | 12 28 | 606 | 0.067163 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9767 Printed all single excitations greater than 0.191367 Printed all double excitations greater than 0.058126 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 2310 Converging for 3 roots. Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 2 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1656644862 4.5079599845 2 0.2629025932 7.1539434724 3 0.3292645960 8.9597454298 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -7.846672069063643 @@ 2 2 -7.749433962119626 @@ 2 3 -7.683071959234167 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.5080 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4700 % Double Excitation Contribution (+/-): 0.0070 % / 1.5230 % ||T1||/||T2|| : 8.0226 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 12 | | 0.724938 | | 2 1 | 2 2 | 13 | | -0.594271 | | 2 1 | 3 2 | 14 | | 0.263894 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 2 1 2 | 1 24 | (-) 507 | 0.034292 | | 2 1 1 1 | 2 2 1 2 | 2 24 | (-) 508 | -0.043011 | | 2 1 1 1 | 4 2 1 2 | 4 24 | (-) 510 | -0.036927 | | 2 1 1 1 | 6 2 1 2 | 6 24 | (-) 512 | 0.042612 | | 2 1 1 1 | 9 2 1 2 | 9 24 | (-) 515 | -0.042812 | | 2 1 1 1 | 1 4 1 2 | 1 26 | (-) 551 | -0.024780 | | 2 1 1 1 | 2 4 1 2 | 2 26 | (-) 552 | 0.030609 | | 2 1 1 1 | 4 4 1 2 | 4 26 | (-) 554 | 0.027489 | | 2 1 1 1 | 6 4 1 2 | 6 26 | (-) 556 | -0.028977 | | 2 1 1 1 | 9 4 1 2 | 9 26 | (-) 559 | 0.031718 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9801 Printed all single excitations greater than 0.198464 Printed all double excitations greater than 0.024738 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.1539 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0457 % Double Excitation Contribution (+/-): 0.0053 % / 1.9489 % ||T1||/||T2|| : 7.0831 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 12 | | 0.664101 | | 2 1 | 2 2 | 13 | | 0.667158 | | 2 1 | 3 2 | 14 | | -0.199019 | | 2 1 | 4 2 | 15 | | 0.219284 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 2 1 2 | 1 24 | (-) 507 | 0.036025 | | 2 1 1 1 | 2 2 1 2 | 2 24 | (-) 508 | -0.045496 | | 2 1 1 1 | 4 2 1 2 | 4 24 | (-) 510 | -0.038832 | | 2 1 1 1 | 6 2 1 2 | 6 24 | (-) 512 | 0.047614 | | 2 1 1 1 | 9 2 1 2 | 9 24 | (-) 515 | -0.044954 | | 2 1 1 1 | 1 4 1 2 | 1 26 | (-) 551 | 0.032744 | | 2 1 1 1 | 2 4 1 2 | 2 26 | (-) 552 | -0.040624 | | 2 1 1 1 | 4 4 1 2 | 4 26 | (-) 554 | -0.033324 | | 2 1 1 1 | 6 4 1 2 | 6 26 | (-) 556 | 0.037602 | | 2 1 1 1 | 9 4 1 2 | 9 26 | (-) 559 | -0.037293 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9948 Printed all single excitations greater than 0.198036 Printed all double excitations greater than 0.027959 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.9597 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.1676 % Double Excitation Contribution (+/-): 0.0055 % / 1.8268 % ||T1||/||T2|| : 7.3194 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 2 2 | 13 | | 0.325603 | | 2 1 | 3 2 | 14 | | 0.922209 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 6 1 2 | 1 28 | (-) 595 | 0.048491 | | 2 1 1 1 | 2 6 1 2 | 2 28 | (-) 596 | -0.053968 | | 2 1 1 1 | 4 6 1 2 | 4 28 | (-) 598 | -0.045990 | | 2 1 1 1 | 6 6 1 2 | 6 28 | (-) 600 | 0.048631 | | 2 1 1 1 | 9 6 1 2 | 9 28 | (-) 603 | -0.051667 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9843 Printed all single excitations greater than 0.198159 Printed all double excitations greater than 0.027073 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1166 Converging for 3 roots. Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 3 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1831749077 4.9844427906 2 0.2709450854 7.3727908178 3 0.3466096401 9.4317280866 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -7.829161647599876 @@ 3 2 -7.741391469914765 @@ 3 3 -7.665726915220931 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.9844 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.2479 % Double Excitation Contribution : 8.7521 % ||T1||/||T2|| : 3.2289 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 12 | | 0.785467 | | 3 1 | 2 2 | 13 | | -0.514256 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 2 1 2 | 1 24 | 507 | -0.087861 | | 3 1 1 1 | 2 2 1 2 | 2 24 | 508 | 0.104720 | | 3 1 1 1 | 4 2 1 2 | 4 24 | 510 | 0.094191 | | 3 1 1 1 | 6 2 1 2 | 6 24 | 512 | -0.101067 | | 3 1 1 1 | 9 2 1 2 | 9 24 | 515 | 0.101862 | | 3 1 1 1 | 1 4 1 2 | 1 26 | 551 | 0.063514 | | 3 1 1 1 | 2 4 1 2 | 2 26 | 552 | -0.068970 | | 3 1 1 1 | 4 4 1 2 | 4 26 | 554 | -0.070417 | | 3 1 1 1 | 6 4 1 2 | 6 26 | 556 | 0.060693 | | 3 1 1 1 | 9 4 1 2 | 9 26 | 559 | -0.069115 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9756 Printed all single excitations greater than 0.191048 Printed all double excitations greater than 0.059168 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.3728 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.9121 % Double Excitation Contribution : 8.0879 % ||T1||/||T2|| : 3.3711 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 12 | | 0.541886 | | 3 1 | 2 2 | 13 | | 0.761407 | | 3 1 | 4 2 | 15 | | 0.198934 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 2 1 2 | 2 24 | 508 | 0.074855 | | 3 1 1 1 | 6 2 1 2 | 6 24 | 512 | -0.076773 | | 3 1 1 1 | 9 2 1 2 | 9 24 | 515 | 0.067017 | | 3 1 1 1 | 1 4 1 2 | 1 26 | 551 | -0.082864 | | 3 1 1 1 | 2 4 1 2 | 2 26 | 552 | 0.094132 | | 3 1 1 1 | 4 4 1 2 | 4 26 | 554 | 0.093772 | | 3 1 1 1 | 6 4 1 2 | 6 26 | 556 | -0.091463 | | 3 1 1 1 | 9 4 1 2 | 9 26 | 559 | 0.099931 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9858 Printed all single excitations greater than 0.191742 Printed all double excitations greater than 0.056879 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.4317 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.5534 % Double Excitation Contribution : 8.4466 % ||T1||/||T2|| : 3.2923 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 3 2 | 14 | | 0.939599 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 6 1 2 | 1 28 | 595 | -0.090177 | | 3 1 1 1 | 2 6 1 2 | 2 28 | 596 | 0.124311 | | 3 1 1 1 | 4 6 1 2 | 4 28 | 598 | 0.101997 | | 3 1 1 1 | 6 6 1 2 | 6 28 | 600 | -0.136601 | | 3 1 1 1 | 9 6 1 2 | 9 28 | 603 | 0.118333 | | 3 1 1 1 | 1 6 2 2 | 12 28 | 606 | 0.067163 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9767 Printed all single excitations greater than 0.191367 Printed all double excitations greater than 0.058126 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 2310 Converging for 3 roots. Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 3 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1656644862 4.5079599845 2 0.2629025932 7.1539434724 3 0.3292645960 8.9597454298 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -7.846672069063643 @@ 3 2 -7.749433962119627 @@ 3 3 -7.683071959234169 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.5080 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4700 % Double Excitation Contribution (+/-): 0.0070 % / 1.5230 % ||T1||/||T2|| : 8.0226 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 12 | | 0.724938 | | 3 1 | 2 2 | 13 | | -0.594271 | | 3 1 | 3 2 | 14 | | 0.263894 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 2 1 2 | 1 24 | (-) 507 | 0.034292 | | 3 1 1 1 | 2 2 1 2 | 2 24 | (-) 508 | -0.043011 | | 3 1 1 1 | 4 2 1 2 | 4 24 | (-) 510 | -0.036927 | | 3 1 1 1 | 6 2 1 2 | 6 24 | (-) 512 | 0.042612 | | 3 1 1 1 | 9 2 1 2 | 9 24 | (-) 515 | -0.042812 | | 3 1 1 1 | 1 4 1 2 | 1 26 | (-) 551 | -0.024780 | | 3 1 1 1 | 2 4 1 2 | 2 26 | (-) 552 | 0.030609 | | 3 1 1 1 | 4 4 1 2 | 4 26 | (-) 554 | 0.027489 | | 3 1 1 1 | 6 4 1 2 | 6 26 | (-) 556 | -0.028977 | | 3 1 1 1 | 9 4 1 2 | 9 26 | (-) 559 | 0.031718 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9801 Printed all single excitations greater than 0.198464 Printed all double excitations greater than 0.024738 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.1539 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0457 % Double Excitation Contribution (+/-): 0.0053 % / 1.9489 % ||T1||/||T2|| : 7.0831 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 12 | | 0.664101 | | 3 1 | 2 2 | 13 | | 0.667158 | | 3 1 | 3 2 | 14 | | -0.199019 | | 3 1 | 4 2 | 15 | | 0.219284 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 2 1 2 | 1 24 | (-) 507 | 0.036025 | | 3 1 1 1 | 2 2 1 2 | 2 24 | (-) 508 | -0.045496 | | 3 1 1 1 | 4 2 1 2 | 4 24 | (-) 510 | -0.038832 | | 3 1 1 1 | 6 2 1 2 | 6 24 | (-) 512 | 0.047614 | | 3 1 1 1 | 9 2 1 2 | 9 24 | (-) 515 | -0.044954 | | 3 1 1 1 | 1 4 1 2 | 1 26 | (-) 551 | 0.032744 | | 3 1 1 1 | 2 4 1 2 | 2 26 | (-) 552 | -0.040624 | | 3 1 1 1 | 4 4 1 2 | 4 26 | (-) 554 | -0.033324 | | 3 1 1 1 | 6 4 1 2 | 6 26 | (-) 556 | 0.037602 | | 3 1 1 1 | 9 4 1 2 | 9 26 | (-) 559 | -0.037293 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9948 Printed all single excitations greater than 0.198036 Printed all double excitations greater than 0.027959 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.9597 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.1676 % Double Excitation Contribution (+/-): 0.0055 % / 1.8268 % ||T1||/||T2|| : 7.3194 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 2 2 | 13 | | 0.325603 | | 3 1 | 3 2 | 14 | | 0.922209 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 6 1 2 | 1 28 | (-) 595 | 0.048491 | | 3 1 1 1 | 2 6 1 2 | 2 28 | (-) 596 | -0.053968 | | 3 1 1 1 | 4 6 1 2 | 4 28 | (-) 598 | -0.045990 | | 3 1 1 1 | 6 6 1 2 | 6 28 | (-) 600 | 0.048631 | | 3 1 1 1 | 9 6 1 2 | 9 28 | (-) 603 | -0.051667 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9843 Printed all single excitations greater than 0.198159 Printed all double excitations greater than 0.027073 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 844 Converging for 3 roots. Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 4 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3428928977 9.3305903817 2 0.5957479483 16.2111263130 3 0.7198515925 19.5881582574 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -7.669443657600300 @@ 4 2 -7.416588607001201 @@ 4 3 -7.292484962794052 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.3306 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.4014 % Double Excitation Contribution : 8.5986 % ||T1||/||T2|| : 3.2603 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 2 | 5 | | 0.952211 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 3 3 2 2 | 7 25 | 683 | -0.100154 | | 4 1 1 1 | 4 3 2 2 | 8 25 | 684 | 0.121878 | | 4 1 1 1 | 2 4 1 2 | 2 26 | 686 | 0.109230 | | 4 1 1 1 | 4 4 1 2 | 4 26 | 688 | -0.119312 | | 4 1 1 1 | 3 4 2 2 | 7 26 | 691 | 0.119913 | | 4 1 1 1 | 2 5 1 2 | 2 27 | 694 | 0.060301 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9878 Printed all single excitations greater than 0.191208 Printed all double excitations greater than 0.058647 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.2111 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 2.3942 % Double Excitation Contribution : 97.6058 % ||T1||/||T2|| : 0.1566 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 2 | 5 | | -0.047318 | | 4 1 | 2 2 | 6 | | -0.034449 | | 4 1 | 3 2 | 7 | | -0.143097 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 2 2 | 12 12 | 254 | -0.325130 | | 3 2 1 1 | 2 1 2 2 | 13 12 | 255 | 0.366907 | | 3 2 1 1 | 3 1 2 2 | 14 12 | 256 | -0.244562 | | 3 2 1 1 | 1 2 2 2 | 12 13 | 276 | 0.366907 | | 3 2 1 1 | 2 2 2 2 | 13 13 | 277 | -0.361340 | | 3 2 1 1 | 3 2 2 2 | 14 13 | 278 | 0.250860 | | 3 2 1 1 | 1 3 2 2 | 12 14 | 298 | -0.244562 | | 3 2 1 1 | 2 3 2 2 | 13 14 | 299 | 0.250860 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.8803 Printed all single excitations greater than 0.030946 Printed all double excitations greater than 0.197591 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.5882 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 7.6258 % Double Excitation Contribution : 92.3742 % ||T1||/||T2|| : 0.2873 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 2 2 | 6 | | 0.108726 | | 4 1 | 3 2 | 7 | | 0.250442 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 2 2 | 12 12 | 254 | -0.488716 | | 3 2 1 1 | 2 1 2 2 | 13 12 | 255 | 0.198477 | | 3 2 1 1 | 1 2 2 2 | 12 13 | 276 | 0.198497 | | 3 2 1 1 | 2 2 2 2 | 13 13 | 277 | 0.442274 | | 3 2 1 1 | 3 2 2 2 | 14 13 | 278 | -0.244316 | | 3 2 1 1 | 4 2 2 2 | 15 13 | 279 | 0.196483 | | 3 2 1 1 | 2 3 2 2 | 13 14 | 299 | -0.244318 | | 3 2 1 1 | 2 4 2 2 | 13 15 | 321 | 0.196483 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.8857 Printed all single excitations greater than 0.055230 Printed all double excitations greater than 0.192223 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 1680 Converging for 3 roots. Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 4 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3427281117 9.3261063282 2 0.5875963216 15.9893092682 3 0.7049299441 19.1821195501 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -7.669608443539665 @@ 4 2 -7.424740233652939 @@ 4 3 -7.307406611179820 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.3261 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9791 % Double Excitation Contribution (+/-): 0.0050 % / 2.0158 % ||T1||/||T2|| : 6.9630 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 2 | 5 | | 0.985385 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 3 3 2 2 | 7 25 | (-) 683 | 0.050739 | | 4 1 1 1 | 4 3 2 2 | 8 25 | (-) 684 | -0.062054 | | 4 1 1 1 | 2 4 1 2 | 2 26 | (-) 686 | -0.054714 | | 4 1 1 1 | 4 4 1 2 | 4 26 | (-) 688 | 0.060996 | | 4 1 1 1 | 3 4 2 2 | 7 26 | (-) 691 | -0.061886 | | 4 1 1 1 | 2 5 1 2 | 2 27 | (-) 694 | -0.030689 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9944 Printed all single excitations greater than 0.197969 Printed all double excitations greater than 0.028431 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.9893 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0000 % Double Excitation Contribution (+/-): 0.0120 % / 99.9880 % ||T1||/||T2|| : 0.0000 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 2 2 | 12 12 | (-) 254 | -0.327520 | | 3 2 1 1 | 2 1 2 2 | 13 12 | (-) 255 | 0.372734 | | 3 2 1 1 | 3 1 2 2 | 14 12 | (-) 256 | -0.254327 | | 3 2 1 1 | 1 2 2 2 | 12 13 | (-) 276 | 0.372734 | | 3 2 1 1 | 2 2 2 2 | 13 13 | (-) 277 | -0.377520 | | 3 2 1 1 | 3 2 2 2 | 14 13 | (-) 278 | 0.266596 | | 3 2 1 1 | 1 3 2 2 | 12 14 | (-) 298 | -0.254327 | | 3 2 1 1 | 2 3 2 2 | 13 14 | (-) 299 | 0.266596 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.8940 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 : 19.1821 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.8852 % Double Excitation Contribution (+/-): 0.0068 % / 99.1081 % ||T1||/||T2|| : 0.0945 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 2 2 | 6 | | -0.068047 | | 4 1 | 3 2 | 7 | | -0.062308 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 2 2 | 13 12 | (-) 255 | 0.511074 | | 3 2 1 1 | 3 1 2 2 | 14 12 | (-) 256 | -0.318082 | | 3 2 1 1 | 4 1 2 2 | 15 12 | (-) 257 | 0.295227 | | 3 2 1 1 | 1 2 2 2 | 12 13 | (-) 276 | -0.511074 | | 3 2 1 1 | 1 3 2 2 | 12 14 | (-) 298 | 0.318082 | | 3 2 1 1 | 1 4 2 2 | 12 15 | (-) 320 | -0.295227 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9527 Printed all single excitations greater than 0.018817 Printed all double excitations greater than 0.199113 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 44 Number of t2 amplitudes : 1532 Total number of amplitudes in ccsd : 1576 Iter. 1: Coupled cluster RSTAR energy : -8.0123365552828059 Iter. 1: Coupled cluster CC3 energy : -8.0124277171804064 Iter. 2: Coupled cluster CC3 energy : -8.0124438206027868 Iter. 3: Coupled cluster CC3 energy : -8.0124490111750131 Iter. 4: Coupled cluster CC3 energy : -8.0124502090365119 Iter. 5: Coupled cluster CC3 energy : -8.0124502688175365 Iter. 6: Coupled cluster CC3 energy : -8.0124501671952864 Iter. 7: Coupled cluster CC3 energy : -8.0124501652928277 CC3 energy converged to within 0.10D-07 is -8.012450165293 Final 2-norm of the CC vector function: 1.05443480D-06 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -7.9568235888 Total RSTAR energy: -8.0123365553 Total CC3 energy: -8.0124501653 +--------------------------------------------+ ! Calculating singlet intermediates for CCLR ! +--------------------------------------------+ E-intermediates calculated Fock-intermediate calculated Gamma-intermediate calculated BF-intermediate calculated C-intermediate calculated D-intermediate calculated +--------------------------------------------+ ! Calculating triplet intermediates for CCLR ! +--------------------------------------------+ Triplet D and CD intermediate calculated ******************************************************************* * * *---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------* * * *---------- CALCULATION OF EXCITATION ENERGIES >---------* * * ******************************************************************* +--------------------------+ ! CC3 Excitation Energies ! +--------------------------+ -------------------------- Symmetry class Nr.: 1 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1576 Converging for 3 roots. Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 1 MULTIPLICITY 1 CC3 excitation energies with Omega= 0.266113 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1457562446 3.9662291733 2 0.2420854575 6.5874803965 3 0.2660236485 7.2388717083 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -7.866693920674158 @@ 1 2 -7.770364707762369 @@ 1 3 -7.746426516792576 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.9662 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.6187 % Double Excitation Contribution : 8.3813 % ||T1||/||T2|| : 3.3062 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 23 | | 0.864065 | | 1 1 | 2 2 | 24 | | -0.210362 | | 1 1 | 3 2 | 25 | | -0.324115 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 2 | 23 23 | 276 | -0.091111 | | 1 1 1 1 | 2 1 2 2 | 24 23 | 299 | 0.131197 | | 1 1 1 1 | 4 1 2 2 | 26 23 | 348 | 0.112510 | | 1 1 1 1 | 6 1 2 2 | 28 23 | 401 | -0.106613 | | 1 1 1 1 | 9 1 2 2 | 31 23 | 488 | 0.110697 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9786 Printed all single excitations greater than 0.191435 Printed all double excitations greater than 0.057901 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.5875 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.0594 % Double Excitation Contribution : 7.9406 % ||T1||/||T2|| : 3.4049 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 2 | 24 | | 0.870263 | | 1 1 | 3 2 | 25 | | -0.369798 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 24 23 | 299 | -0.077154 | | 1 1 1 1 | 2 2 2 2 | 24 24 | 300 | 0.114813 | | 1 1 1 1 | 4 2 2 2 | 26 24 | 349 | 0.090105 | | 1 1 1 1 | 6 2 2 2 | 28 24 | 402 | -0.131969 | | 1 1 1 1 | 9 2 2 2 | 31 24 | 489 | 0.103436 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9744 Printed all single excitations greater than 0.191895 Printed all double excitations greater than 0.056358 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.2389 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.2978 % Double Excitation Contribution : 7.7022 % ||T1||/||T2|| : 3.4617 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 23 | | 0.401043 | | 1 1 | 2 2 | 24 | | 0.296836 | | 1 1 | 3 2 | 25 | | 0.799314 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 2 2 | 25 23 | 323 | -0.086780 | | 1 1 1 1 | 3 2 2 2 | 25 24 | 324 | 0.102794 | | 1 1 1 1 | 4 3 2 2 | 26 25 | 350 | 0.093609 | | 1 1 1 1 | 6 3 2 2 | 28 25 | 403 | -0.099534 | | 1 1 1 1 | 9 3 2 2 | 31 25 | 490 | 0.103620 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9671 Printed all single excitations greater than 0.192143 Printed all double excitations greater than 0.055506 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= 0.266024 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.145756 3.966229 2 0.242085 6.587480 3 0.266024 7.238872 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 -7.746426514661918 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.9662 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.6187 % Double Excitation Contribution : 8.3813 % ||T1||/||T2|| : 3.3062 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 23 | | 0.864065 | | 1 1 | 2 2 | 24 | | -0.210362 | | 1 1 | 3 2 | 25 | | -0.324115 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 2 | 23 23 | 276 | -0.091111 | | 1 1 1 1 | 2 1 2 2 | 24 23 | 299 | 0.131197 | | 1 1 1 1 | 4 1 2 2 | 26 23 | 348 | 0.112510 | | 1 1 1 1 | 6 1 2 2 | 28 23 | 401 | -0.106613 | | 1 1 1 1 | 9 1 2 2 | 31 23 | 488 | 0.110697 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9786 Printed all single excitations greater than 0.191435 Printed all double excitations greater than 0.057901 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.5875 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.0594 % Double Excitation Contribution : 7.9406 % ||T1||/||T2|| : 3.4049 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 2 | 24 | | 0.870263 | | 1 1 | 3 2 | 25 | | -0.369798 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 24 23 | 299 | -0.077154 | | 1 1 1 1 | 2 2 2 2 | 24 24 | 300 | 0.114813 | | 1 1 1 1 | 4 2 2 2 | 26 24 | 349 | 0.090105 | | 1 1 1 1 | 6 2 2 2 | 28 24 | 402 | -0.131969 | | 1 1 1 1 | 9 2 2 2 | 31 24 | 489 | 0.103436 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9744 Printed all single excitations greater than 0.191895 Printed all double excitations greater than 0.056358 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.2389 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.2978 % Double Excitation Contribution : 7.7022 % ||T1||/||T2|| : 3.4617 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 23 | | 0.401043 | | 1 1 | 2 2 | 24 | | 0.296836 | | 1 1 | 3 2 | 25 | | 0.799314 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 2 2 | 25 23 | 323 | -0.086780 | | 1 1 1 1 | 3 2 2 2 | 25 24 | 324 | 0.102794 | | 1 1 1 1 | 4 3 2 2 | 26 25 | 350 | 0.093609 | | 1 1 1 1 | 6 3 2 2 | 28 25 | 403 | -0.099534 | | 1 1 1 1 | 9 3 2 2 | 31 25 | 490 | 0.103620 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9671 Printed all single excitations greater than 0.192143 Printed all double excitations greater than 0.055506 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= 0.242085 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.145757 3.966261 2 0.242086 6.587485 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 -7.770364521487356 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.9663 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.6187 % Double Excitation Contribution : 8.3813 % ||T1||/||T2|| : 3.3062 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 23 | | 0.864065 | | 1 1 | 2 2 | 24 | | -0.210360 | | 1 1 | 3 2 | 25 | | -0.324115 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 2 | 23 23 | 276 | -0.091111 | | 1 1 1 1 | 2 1 2 2 | 24 23 | 299 | 0.131197 | | 1 1 1 1 | 4 1 2 2 | 26 23 | 348 | 0.112510 | | 1 1 1 1 | 6 1 2 2 | 28 23 | 401 | -0.106613 | | 1 1 1 1 | 9 1 2 2 | 31 23 | 488 | 0.110697 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9786 Printed all single excitations greater than 0.191435 Printed all double excitations greater than 0.057901 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.5875 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.0594 % Double Excitation Contribution : 7.9406 % ||T1||/||T2|| : 3.4049 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 2 | 24 | | 0.870263 | | 1 1 | 3 2 | 25 | | -0.369798 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 24 23 | 299 | -0.077154 | | 1 1 1 1 | 2 2 2 2 | 24 24 | 300 | 0.114813 | | 1 1 1 1 | 4 2 2 2 | 26 24 | 349 | 0.090105 | | 1 1 1 1 | 6 2 2 2 | 28 24 | 402 | -0.131969 | | 1 1 1 1 | 9 2 2 2 | 31 24 | 489 | 0.103436 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9744 Printed all single excitations greater than 0.191895 Printed all double excitations greater than 0.056358 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.145757 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.145762 3.966384 Converged root to diff. -0.000005 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -7.866688245579085 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.9664 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.6187 % Double Excitation Contribution : 8.3813 % ||T1||/||T2|| : 3.3062 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 23 | | 0.864065 | | 1 1 | 2 2 | 24 | | -0.210360 | | 1 1 | 3 2 | 25 | | -0.324115 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 2 | 23 23 | 276 | -0.091111 | | 1 1 1 1 | 2 1 2 2 | 24 23 | 299 | 0.131197 | | 1 1 1 1 | 4 1 2 2 | 26 23 | 348 | 0.112510 | | 1 1 1 1 | 6 1 2 2 | 28 23 | 401 | -0.106613 | | 1 1 1 1 | 9 1 2 2 | 31 23 | 488 | 0.110697 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9786 Printed all single excitations greater than 0.191435 Printed all double excitations greater than 0.057901 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 3108 Converging for 3 roots. Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 1 MULTIPLICITY 3 CC3 excitation energies with Omega= 0.265027 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1333161381 3.6277166547 2 0.2225447583 6.0557509224 3 0.2649632705 7.2100173541 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -7.879134027212973 @@ 1 2 -7.789905406977800 @@ 1 3 -7.747486894828580 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.6277 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7757 % Double Excitation Contribution (+/-): 0.0100 % / 1.2143 % ||T1||/||T2|| : 8.9823 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 23 | | 0.852657 | | 1 1 | 2 2 | 24 | | -0.334195 | | 1 1 | 3 2 | 25 | | -0.280811 | | 1 1 | 4 2 | 26 | | -0.201049 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 24 23 | (-) 299 | 0.036513 | | 1 1 1 1 | 4 1 2 2 | 26 23 | (-) 348 | 0.039757 | | 1 1 1 1 | 6 1 2 2 | 28 23 | (-) 401 | -0.044302 | | 1 1 1 1 | 9 1 2 2 | 31 23 | (-) 488 | 0.050630 | | 1 1 1 1 | 12 1 2 2 | 34 23 | (-) 584 | 0.023340 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9828 Printed all single excitations greater than 0.198772 Printed all double excitations greater than 0.022129 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.0558 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4702 % Double Excitation Contribution (+/-): 0.0038 % / 1.5261 % ||T1||/||T2|| : 8.0229 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 23 | | 0.233406 | | 1 1 | 2 2 | 24 | | 0.809414 | | 1 1 | 3 2 | 25 | | -0.404288 | | 1 1 | 6 2 | 28 | | -0.268219 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 24 23 | (-) 299 | 0.056992 | | 1 1 1 1 | 6 1 2 2 | 28 23 | (-) 401 | -0.027671 | | 1 1 1 1 | 4 2 2 2 | 26 24 | (-) 349 | 0.034987 | | 1 1 1 1 | 6 2 2 2 | 28 24 | (-) 402 | -0.038171 | | 1 1 1 1 | 9 2 2 2 | 31 24 | (-) 489 | 0.045028 | | 1 1 1 1 | 6 3 2 2 | 28 25 | (-) 403 | 0.025927 | | 1 1 1 1 | 9 3 2 2 | 31 25 | (-) 490 | -0.024811 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9773 Printed all single excitations greater than 0.198464 Printed all double excitations greater than 0.024737 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.2100 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9312 % Double Excitation Contribution (+/-): 0.0069 % / 2.0619 % ||T1||/||T2|| : 6.8802 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 23 | | 0.427881 | | 1 1 | 2 2 | 24 | | 0.261330 | | 1 1 | 3 2 | 25 | | 0.819756 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 24 23 | (-) 299 | 0.044104 | | 1 1 1 1 | 3 1 2 2 | 25 23 | (-) 323 | 0.041838 | | 1 1 1 1 | 4 1 2 2 | 26 23 | (-) 348 | 0.032247 | | 1 1 1 1 | 6 1 2 2 | 28 23 | (-) 401 | -0.034381 | | 1 1 1 1 | 9 1 2 2 | 31 23 | (-) 488 | 0.030463 | | 1 1 1 1 | 3 2 2 2 | 25 24 | (-) 324 | -0.051859 | | 1 1 1 1 | 4 3 2 2 | 26 25 | (-) 350 | 0.046650 | | 1 1 1 1 | 6 3 2 2 | 28 25 | (-) 403 | -0.049810 | | 1 1 1 1 | 9 3 2 2 | 31 25 | (-) 490 | 0.051625 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9697 Printed all single excitations greater than 0.197920 Printed all double excitations greater than 0.028767 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= 0.264963 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.133316 3.627717 2 0.222545 6.055751 3 0.264963 7.210017 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 -7.747486896888307 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.6277 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7757 % Double Excitation Contribution (+/-): 0.0100 % / 1.2143 % ||T1||/||T2|| : 8.9823 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 23 | | 0.852657 | | 1 1 | 2 2 | 24 | | -0.334195 | | 1 1 | 3 2 | 25 | | -0.280811 | | 1 1 | 4 2 | 26 | | -0.201049 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 24 23 | (-) 299 | 0.036513 | | 1 1 1 1 | 4 1 2 2 | 26 23 | (-) 348 | 0.039757 | | 1 1 1 1 | 6 1 2 2 | 28 23 | (-) 401 | -0.044302 | | 1 1 1 1 | 9 1 2 2 | 31 23 | (-) 488 | 0.050630 | | 1 1 1 1 | 12 1 2 2 | 34 23 | (-) 584 | 0.023340 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9828 Printed all single excitations greater than 0.198772 Printed all double excitations greater than 0.022129 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.0558 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4702 % Double Excitation Contribution (+/-): 0.0038 % / 1.5261 % ||T1||/||T2|| : 8.0229 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 23 | | 0.233406 | | 1 1 | 2 2 | 24 | | 0.809414 | | 1 1 | 3 2 | 25 | | -0.404288 | | 1 1 | 6 2 | 28 | | -0.268219 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 24 23 | (-) 299 | 0.056992 | | 1 1 1 1 | 6 1 2 2 | 28 23 | (-) 401 | -0.027671 | | 1 1 1 1 | 4 2 2 2 | 26 24 | (-) 349 | 0.034987 | | 1 1 1 1 | 6 2 2 2 | 28 24 | (-) 402 | -0.038171 | | 1 1 1 1 | 9 2 2 2 | 31 24 | (-) 489 | 0.045028 | | 1 1 1 1 | 6 3 2 2 | 28 25 | (-) 403 | 0.025927 | | 1 1 1 1 | 9 3 2 2 | 31 25 | (-) 490 | -0.024811 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9773 Printed all single excitations greater than 0.198464 Printed all double excitations greater than 0.024737 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.2100 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9312 % Double Excitation Contribution (+/-): 0.0069 % / 2.0619 % ||T1||/||T2|| : 6.8802 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 23 | | 0.427881 | | 1 1 | 2 2 | 24 | | 0.261330 | | 1 1 | 3 2 | 25 | | 0.819756 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 24 23 | (-) 299 | 0.044104 | | 1 1 1 1 | 3 1 2 2 | 25 23 | (-) 323 | 0.041838 | | 1 1 1 1 | 4 1 2 2 | 26 23 | (-) 348 | 0.032247 | | 1 1 1 1 | 6 1 2 2 | 28 23 | (-) 401 | -0.034381 | | 1 1 1 1 | 9 1 2 2 | 31 23 | (-) 488 | 0.030462 | | 1 1 1 1 | 3 2 2 2 | 25 24 | (-) 324 | -0.051859 | | 1 1 1 1 | 4 3 2 2 | 26 25 | (-) 350 | 0.046650 | | 1 1 1 1 | 6 3 2 2 | 28 25 | (-) 403 | -0.049810 | | 1 1 1 1 | 9 3 2 2 | 31 25 | (-) 490 | 0.051625 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9697 Printed all single excitations greater than 0.197920 Printed all double excitations greater than 0.028767 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= 0.222545 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.133315 3.627678 2 0.222544 6.055723 Converged root to diff. 0.000001 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -7.789906451358111 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.6277 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7757 % Double Excitation Contribution (+/-): 0.0100 % / 1.2143 % ||T1||/||T2|| : 8.9823 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 23 | | 0.852658 | | 1 1 | 2 2 | 24 | | -0.334193 | | 1 1 | 3 2 | 25 | | -0.280812 | | 1 1 | 4 2 | 26 | | -0.201048 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 24 23 | (-) 299 | 0.036514 | | 1 1 1 1 | 4 1 2 2 | 26 23 | (-) 348 | 0.039757 | | 1 1 1 1 | 6 1 2 2 | 28 23 | (-) 401 | -0.044302 | | 1 1 1 1 | 9 1 2 2 | 31 23 | (-) 488 | 0.050630 | | 1 1 1 1 | 12 1 2 2 | 34 23 | (-) 584 | 0.023340 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9828 Printed all single excitations greater than 0.198772 Printed all double excitations greater than 0.022129 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.0557 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4702 % Double Excitation Contribution (+/-): 0.0038 % / 1.5260 % ||T1||/||T2|| : 8.0229 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 23 | | 0.233402 | | 1 1 | 2 2 | 24 | | 0.809415 | | 1 1 | 3 2 | 25 | | -0.404287 | | 1 1 | 6 2 | 28 | | -0.268219 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 24 23 | (-) 299 | 0.056991 | | 1 1 1 1 | 6 1 2 2 | 28 23 | (-) 401 | -0.027671 | | 1 1 1 1 | 4 2 2 2 | 26 24 | (-) 349 | 0.034987 | | 1 1 1 1 | 6 2 2 2 | 28 24 | (-) 402 | -0.038171 | | 1 1 1 1 | 9 2 2 2 | 31 24 | (-) 489 | 0.045028 | | 1 1 1 1 | 6 3 2 2 | 28 25 | (-) 403 | 0.025927 | | 1 1 1 1 | 9 3 2 2 | 31 25 | (-) 490 | -0.024811 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9773 Printed all single excitations greater than 0.198464 Printed all double excitations greater than 0.024737 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.133315 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.133312 3.627599 Converged root to diff. 0.000003 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -7.879138348024330 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.6276 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7757 % Double Excitation Contribution (+/-): 0.0100 % / 1.2143 % ||T1||/||T2|| : 8.9823 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 23 | | 0.852658 | | 1 1 | 2 2 | 24 | | -0.334193 | | 1 1 | 3 2 | 25 | | -0.280812 | | 1 1 | 4 2 | 26 | | -0.201048 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 24 23 | (-) 299 | 0.036514 | | 1 1 1 1 | 4 1 2 2 | 26 23 | (-) 348 | 0.039757 | | 1 1 1 1 | 6 1 2 2 | 28 23 | (-) 401 | -0.044302 | | 1 1 1 1 | 9 1 2 2 | 31 23 | (-) 488 | 0.050630 | | 1 1 1 1 | 12 1 2 2 | 34 23 | (-) 584 | 0.023340 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9828 Printed all single excitations greater than 0.198772 Printed all double excitations greater than 0.022129 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1166 Converging for 3 roots. Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 2 MULTIPLICITY 1 CC3 excitation energies with Omega= 0.346610 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1830372450 4.9806967977 2 0.2708572779 7.3704014537 3 0.3465599662 9.4303763928 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -7.829412920317813 @@ 2 2 -7.741592887439302 @@ 2 3 -7.665890199063942 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.9807 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.1184 % Double Excitation Contribution : 8.8816 % ||T1||/||T2|| : 3.2030 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 12 | | 0.784378 | | 2 1 | 2 2 | 13 | | -0.514556 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 2 1 2 | 1 24 | 507 | -0.088870 | | 2 1 1 1 | 2 2 1 2 | 2 24 | 508 | 0.105581 | | 2 1 1 1 | 4 2 1 2 | 4 24 | 510 | 0.094895 | | 2 1 1 1 | 6 2 1 2 | 6 24 | 512 | -0.101628 | | 2 1 1 1 | 9 2 1 2 | 9 24 | 515 | 0.102270 | | 2 1 1 1 | 1 4 1 2 | 1 26 | 551 | 0.064444 | | 2 1 1 1 | 2 4 1 2 | 2 26 | 552 | -0.069783 | | 2 1 1 1 | 4 4 1 2 | 4 26 | 554 | -0.071122 | | 2 1 1 1 | 6 4 1 2 | 6 26 | 556 | 0.061240 | | 2 1 1 1 | 9 4 1 2 | 9 26 | 559 | -0.069581 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9755 Printed all single excitations greater than 0.190912 Printed all double excitations greater than 0.059604 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.3704 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.7955 % Double Excitation Contribution : 8.2045 % ||T1||/||T2|| : 3.3449 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 12 | | 0.542477 | | 2 1 | 2 2 | 13 | | 0.760201 | | 2 1 | 4 2 | 15 | | 0.199047 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 2 1 2 | 2 24 | 508 | 0.075514 | | 2 1 1 1 | 6 2 1 2 | 6 24 | 512 | -0.077328 | | 2 1 1 1 | 9 2 1 2 | 9 24 | 515 | 0.067402 | | 2 1 1 1 | 1 4 1 2 | 1 26 | 551 | -0.083927 | | 2 1 1 1 | 2 4 1 2 | 2 26 | 552 | 0.094949 | | 2 1 1 1 | 4 4 1 2 | 4 26 | 554 | 0.094534 | | 2 1 1 1 | 6 4 1 2 | 6 26 | 556 | -0.091993 | | 2 1 1 1 | 9 4 1 2 | 9 26 | 559 | 0.100354 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9857 Printed all single excitations greater than 0.191620 Printed all double excitations greater than 0.057287 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.4304 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.4446 % Double Excitation Contribution : 8.5554 % ||T1||/||T2|| : 3.2693 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 3 2 | 14 | | 0.939050 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 6 1 2 | 1 28 | 595 | -0.091229 | | 2 1 1 1 | 2 6 1 2 | 2 28 | 596 | 0.125384 | | 2 1 1 1 | 4 6 1 2 | 4 28 | 598 | 0.102797 | | 2 1 1 1 | 6 6 1 2 | 6 28 | 600 | -0.137398 | | 2 1 1 1 | 9 6 1 2 | 9 28 | 603 | 0.118833 | | 2 1 1 1 | 1 6 2 2 | 12 28 | 606 | 0.067328 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9767 Printed all single excitations greater than 0.191253 Printed all double excitations greater than 0.058499 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= 0.346560 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.183037 4.980697 2 0.270857 7.370401 3 0.346560 9.430376 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 -7.665890198086752 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.9807 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.1184 % Double Excitation Contribution : 8.8816 % ||T1||/||T2|| : 3.2030 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 12 | | 0.784378 | | 2 1 | 2 2 | 13 | | -0.514556 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 2 1 2 | 1 24 | 507 | -0.088870 | | 2 1 1 1 | 2 2 1 2 | 2 24 | 508 | 0.105581 | | 2 1 1 1 | 4 2 1 2 | 4 24 | 510 | 0.094895 | | 2 1 1 1 | 6 2 1 2 | 6 24 | 512 | -0.101628 | | 2 1 1 1 | 9 2 1 2 | 9 24 | 515 | 0.102270 | | 2 1 1 1 | 1 4 1 2 | 1 26 | 551 | 0.064444 | | 2 1 1 1 | 2 4 1 2 | 2 26 | 552 | -0.069783 | | 2 1 1 1 | 4 4 1 2 | 4 26 | 554 | -0.071122 | | 2 1 1 1 | 6 4 1 2 | 6 26 | 556 | 0.061240 | | 2 1 1 1 | 9 4 1 2 | 9 26 | 559 | -0.069581 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9755 Printed all single excitations greater than 0.190912 Printed all double excitations greater than 0.059604 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.3704 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.7955 % Double Excitation Contribution : 8.2045 % ||T1||/||T2|| : 3.3449 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 12 | | 0.542477 | | 2 1 | 2 2 | 13 | | 0.760201 | | 2 1 | 4 2 | 15 | | 0.199047 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 2 1 2 | 2 24 | 508 | 0.075514 | | 2 1 1 1 | 6 2 1 2 | 6 24 | 512 | -0.077328 | | 2 1 1 1 | 9 2 1 2 | 9 24 | 515 | 0.067402 | | 2 1 1 1 | 1 4 1 2 | 1 26 | 551 | -0.083927 | | 2 1 1 1 | 2 4 1 2 | 2 26 | 552 | 0.094949 | | 2 1 1 1 | 4 4 1 2 | 4 26 | 554 | 0.094534 | | 2 1 1 1 | 6 4 1 2 | 6 26 | 556 | -0.091993 | | 2 1 1 1 | 9 4 1 2 | 9 26 | 559 | 0.100354 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9857 Printed all single excitations greater than 0.191620 Printed all double excitations greater than 0.057287 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.4304 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.4446 % Double Excitation Contribution : 8.5554 % ||T1||/||T2|| : 3.2693 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 3 2 | 14 | | 0.939050 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 6 1 2 | 1 28 | 595 | -0.091229 | | 2 1 1 1 | 2 6 1 2 | 2 28 | 596 | 0.125384 | | 2 1 1 1 | 4 6 1 2 | 4 28 | 598 | 0.102797 | | 2 1 1 1 | 6 6 1 2 | 6 28 | 600 | -0.137398 | | 2 1 1 1 | 9 6 1 2 | 9 28 | 603 | 0.118833 | | 2 1 1 1 | 1 6 2 2 | 12 28 | 606 | 0.067328 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9767 Printed all single excitations greater than 0.191253 Printed all double excitations greater than 0.058499 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= 0.270857 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.183040 4.980774 2 0.270859 7.370457 Converged root to diff. -0.000002 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -7.741590832464092 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.9808 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.1184 % Double Excitation Contribution : 8.8816 % ||T1||/||T2|| : 3.2030 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 12 | | 0.784386 | | 2 1 | 2 2 | 13 | | -0.514545 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 2 1 2 | 1 24 | 507 | -0.088871 | | 2 1 1 1 | 2 2 1 2 | 2 24 | 508 | 0.105582 | | 2 1 1 1 | 4 2 1 2 | 4 24 | 510 | 0.094896 | | 2 1 1 1 | 6 2 1 2 | 6 24 | 512 | -0.101629 | | 2 1 1 1 | 9 2 1 2 | 9 24 | 515 | 0.102271 | | 2 1 1 1 | 1 4 1 2 | 1 26 | 551 | 0.064443 | | 2 1 1 1 | 2 4 1 2 | 2 26 | 552 | -0.069782 | | 2 1 1 1 | 4 4 1 2 | 4 26 | 554 | -0.071121 | | 2 1 1 1 | 6 4 1 2 | 6 26 | 556 | 0.061239 | | 2 1 1 1 | 9 4 1 2 | 9 26 | 559 | -0.069580 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9755 Printed all single excitations greater than 0.190912 Printed all double excitations greater than 0.059604 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.3705 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.7955 % Double Excitation Contribution : 8.2045 % ||T1||/||T2|| : 3.3449 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 12 | | 0.542465 | | 2 1 | 2 2 | 13 | | 0.760209 | | 2 1 | 4 2 | 15 | | 0.199048 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 2 1 2 | 2 24 | 508 | 0.075513 | | 2 1 1 1 | 6 2 1 2 | 6 24 | 512 | -0.077327 | | 2 1 1 1 | 9 2 1 2 | 9 24 | 515 | 0.067400 | | 2 1 1 1 | 1 4 1 2 | 1 26 | 551 | -0.083928 | | 2 1 1 1 | 2 4 1 2 | 2 26 | 552 | 0.094950 | | 2 1 1 1 | 4 4 1 2 | 4 26 | 554 | 0.094535 | | 2 1 1 1 | 6 4 1 2 | 6 26 | 556 | -0.091994 | | 2 1 1 1 | 9 4 1 2 | 9 26 | 559 | 0.100355 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9857 Printed all single excitations greater than 0.191620 Printed all double excitations greater than 0.057287 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.183040 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.183044 4.980870 Converged root to diff. -0.000004 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 1 -7.829406538728880 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.9809 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.1225 % Double Excitation Contribution : 8.8775 % ||T1||/||T2|| : 3.2038 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 12 | | 0.784405 | | 2 1 | 2 2 | 13 | | -0.514553 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 2 1 2 | 1 24 | 507 | -0.088829 | | 2 1 1 1 | 2 2 1 2 | 2 24 | 508 | 0.105548 | | 2 1 1 1 | 4 2 1 2 | 4 24 | 510 | 0.094873 | | 2 1 1 1 | 6 2 1 2 | 6 24 | 512 | -0.101612 | | 2 1 1 1 | 9 2 1 2 | 9 24 | 515 | 0.102261 | | 2 1 1 1 | 1 4 1 2 | 1 26 | 551 | 0.064410 | | 2 1 1 1 | 2 4 1 2 | 2 26 | 552 | -0.069756 | | 2 1 1 1 | 4 4 1 2 | 4 26 | 554 | -0.071100 | | 2 1 1 1 | 6 4 1 2 | 6 26 | 556 | 0.061225 | | 2 1 1 1 | 9 4 1 2 | 9 26 | 559 | -0.069568 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9755 Printed all single excitations greater than 0.190916 Printed all double excitations greater than 0.059590 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 2310 Converging for 3 roots. Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 2 MULTIPLICITY 3 CC3 excitation energies with Omega= 0.329265 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1656232399 4.5068376144 2 0.2628627285 7.1528587010 3 0.3292410600 8.9591049805 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -7.846826925415711 @@ 2 2 -7.749587436743846 @@ 2 3 -7.683209105322558 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.5068 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4446 % Double Excitation Contribution (+/-): 0.0073 % / 1.5481 % ||T1||/||T2|| : 7.9557 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 12 | | 0.724615 | | 2 1 | 2 2 | 13 | | -0.594423 | | 2 1 | 3 2 | 14 | | 0.263747 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 2 1 2 | 1 24 | (-) 507 | 0.034740 | | 2 1 1 1 | 2 2 1 2 | 2 24 | (-) 508 | -0.043423 | | 2 1 1 1 | 4 2 1 2 | 4 24 | (-) 510 | -0.037263 | | 2 1 1 1 | 6 2 1 2 | 6 24 | (-) 512 | 0.042897 | | 2 1 1 1 | 9 2 1 2 | 9 24 | (-) 515 | -0.043027 | | 2 1 1 1 | 1 4 1 2 | 1 26 | (-) 551 | -0.025179 | | 2 1 1 1 | 2 4 1 2 | 2 26 | (-) 552 | 0.030988 | | 2 1 1 1 | 4 4 1 2 | 4 26 | (-) 554 | 0.027805 | | 2 1 1 1 | 6 4 1 2 | 6 26 | (-) 556 | -0.029235 | | 2 1 1 1 | 9 4 1 2 | 9 26 | (-) 559 | 0.031936 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9800 Printed all single excitations greater than 0.198439 Printed all double excitations greater than 0.024943 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.1529 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0165 % Double Excitation Contribution (+/-): 0.0057 % / 1.9778 % ||T1||/||T2|| : 7.0297 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 12 | | 0.664214 | | 2 1 | 2 2 | 13 | | 0.666896 | | 2 1 | 3 2 | 14 | | -0.198617 | | 2 1 | 4 2 | 15 | | 0.219447 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 2 1 2 | 1 24 | (-) 507 | 0.036464 | | 2 1 1 1 | 2 2 1 2 | 2 24 | (-) 508 | -0.045894 | | 2 1 1 1 | 4 2 1 2 | 4 24 | (-) 510 | -0.039154 | | 2 1 1 1 | 6 2 1 2 | 6 24 | (-) 512 | 0.047925 | | 2 1 1 1 | 9 2 1 2 | 9 24 | (-) 515 | -0.045175 | | 2 1 1 1 | 1 4 1 2 | 1 26 | (-) 551 | 0.033167 | | 2 1 1 1 | 2 4 1 2 | 2 26 | (-) 552 | -0.041011 | | 2 1 1 1 | 4 4 1 2 | 4 26 | (-) 554 | -0.033639 | | 2 1 1 1 | 6 4 1 2 | 6 26 | (-) 556 | 0.037866 | | 2 1 1 1 | 9 4 1 2 | 9 26 | (-) 559 | -0.037500 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9948 Printed all single excitations greater than 0.198007 Printed all double excitations greater than 0.028167 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.9591 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.1371 % Double Excitation Contribution (+/-): 0.0059 % / 1.8570 % ||T1||/||T2|| : 7.2581 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 2 2 | 13 | | 0.324963 | | 2 1 | 3 2 | 14 | | 0.922266 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 6 1 2 | 1 28 | (-) 595 | 0.049090 | | 2 1 1 1 | 2 6 1 2 | 2 28 | (-) 596 | -0.054467 | | 2 1 1 1 | 4 6 1 2 | 4 28 | (-) 598 | -0.046385 | | 2 1 1 1 | 6 6 1 2 | 6 28 | (-) 600 | 0.048964 | | 2 1 1 1 | 9 6 1 2 | 9 28 | (-) 603 | -0.051931 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9843 Printed all single excitations greater than 0.198128 Printed all double excitations greater than 0.027297 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= 0.329241 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.165623 4.506838 2 0.262863 7.152859 3 0.329241 8.959105 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 -7.683209106049188 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.5068 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4446 % Double Excitation Contribution (+/-): 0.0073 % / 1.5481 % ||T1||/||T2|| : 7.9557 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 12 | | 0.724615 | | 2 1 | 2 2 | 13 | | -0.594423 | | 2 1 | 3 2 | 14 | | 0.263747 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 2 1 2 | 1 24 | (-) 507 | 0.034740 | | 2 1 1 1 | 2 2 1 2 | 2 24 | (-) 508 | -0.043423 | | 2 1 1 1 | 4 2 1 2 | 4 24 | (-) 510 | -0.037263 | | 2 1 1 1 | 6 2 1 2 | 6 24 | (-) 512 | 0.042897 | | 2 1 1 1 | 9 2 1 2 | 9 24 | (-) 515 | -0.043027 | | 2 1 1 1 | 1 4 1 2 | 1 26 | (-) 551 | -0.025179 | | 2 1 1 1 | 2 4 1 2 | 2 26 | (-) 552 | 0.030988 | | 2 1 1 1 | 4 4 1 2 | 4 26 | (-) 554 | 0.027805 | | 2 1 1 1 | 6 4 1 2 | 6 26 | (-) 556 | -0.029235 | | 2 1 1 1 | 9 4 1 2 | 9 26 | (-) 559 | 0.031936 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9800 Printed all single excitations greater than 0.198439 Printed all double excitations greater than 0.024943 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.1529 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0165 % Double Excitation Contribution (+/-): 0.0057 % / 1.9778 % ||T1||/||T2|| : 7.0297 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 12 | | 0.664214 | | 2 1 | 2 2 | 13 | | 0.666896 | | 2 1 | 3 2 | 14 | | -0.198617 | | 2 1 | 4 2 | 15 | | 0.219447 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 2 1 2 | 1 24 | (-) 507 | 0.036464 | | 2 1 1 1 | 2 2 1 2 | 2 24 | (-) 508 | -0.045894 | | 2 1 1 1 | 4 2 1 2 | 4 24 | (-) 510 | -0.039154 | | 2 1 1 1 | 6 2 1 2 | 6 24 | (-) 512 | 0.047925 | | 2 1 1 1 | 9 2 1 2 | 9 24 | (-) 515 | -0.045175 | | 2 1 1 1 | 1 4 1 2 | 1 26 | (-) 551 | 0.033167 | | 2 1 1 1 | 2 4 1 2 | 2 26 | (-) 552 | -0.041011 | | 2 1 1 1 | 4 4 1 2 | 4 26 | (-) 554 | -0.033639 | | 2 1 1 1 | 6 4 1 2 | 6 26 | (-) 556 | 0.037866 | | 2 1 1 1 | 9 4 1 2 | 9 26 | (-) 559 | -0.037500 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9948 Printed all single excitations greater than 0.198007 Printed all double excitations greater than 0.028167 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.9591 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.1371 % Double Excitation Contribution (+/-): 0.0059 % / 1.8570 % ||T1||/||T2|| : 7.2581 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 2 2 | 13 | | 0.324963 | | 2 1 | 3 2 | 14 | | 0.922266 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 6 1 2 | 1 28 | (-) 595 | 0.049090 | | 2 1 1 1 | 2 6 1 2 | 2 28 | (-) 596 | -0.054467 | | 2 1 1 1 | 4 6 1 2 | 4 28 | (-) 598 | -0.046385 | | 2 1 1 1 | 6 6 1 2 | 6 28 | (-) 600 | 0.048964 | | 2 1 1 1 | 9 6 1 2 | 9 28 | (-) 603 | -0.051931 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9843 Printed all single excitations greater than 0.198128 Printed all double excitations greater than 0.027297 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= 0.262863 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.165622 4.506800 2 0.262861 7.152810 Converged root to diff. 0.000002 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -7.749589239775111 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.5068 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4446 % Double Excitation Contribution (+/-): 0.0073 % / 1.5481 % ||T1||/||T2|| : 7.9557 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 12 | | 0.724620 | | 2 1 | 2 2 | 13 | | -0.594418 | | 2 1 | 3 2 | 14 | | 0.263745 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 2 1 2 | 1 24 | (-) 507 | 0.034740 | | 2 1 1 1 | 2 2 1 2 | 2 24 | (-) 508 | -0.043424 | | 2 1 1 1 | 4 2 1 2 | 4 24 | (-) 510 | -0.037263 | | 2 1 1 1 | 6 2 1 2 | 6 24 | (-) 512 | 0.042897 | | 2 1 1 1 | 9 2 1 2 | 9 24 | (-) 515 | -0.043027 | | 2 1 1 1 | 1 4 1 2 | 1 26 | (-) 551 | -0.025179 | | 2 1 1 1 | 2 4 1 2 | 2 26 | (-) 552 | 0.030988 | | 2 1 1 1 | 4 4 1 2 | 4 26 | (-) 554 | 0.027805 | | 2 1 1 1 | 6 4 1 2 | 6 26 | (-) 556 | -0.029235 | | 2 1 1 1 | 9 4 1 2 | 9 26 | (-) 559 | 0.031936 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9800 Printed all single excitations greater than 0.198439 Printed all double excitations greater than 0.024943 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.1528 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0165 % Double Excitation Contribution (+/-): 0.0057 % / 1.9778 % ||T1||/||T2|| : 7.0297 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 12 | | 0.664209 | | 2 1 | 2 2 | 13 | | 0.666900 | | 2 1 | 3 2 | 14 | | -0.198618 | | 2 1 | 4 2 | 15 | | 0.219448 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 2 1 2 | 1 24 | (-) 507 | 0.036463 | | 2 1 1 1 | 2 2 1 2 | 2 24 | (-) 508 | -0.045894 | | 2 1 1 1 | 4 2 1 2 | 4 24 | (-) 510 | -0.039154 | | 2 1 1 1 | 6 2 1 2 | 6 24 | (-) 512 | 0.047924 | | 2 1 1 1 | 9 2 1 2 | 9 24 | (-) 515 | -0.045175 | | 2 1 1 1 | 1 4 1 2 | 1 26 | (-) 551 | 0.033167 | | 2 1 1 1 | 2 4 1 2 | 2 26 | (-) 552 | -0.041011 | | 2 1 1 1 | 4 4 1 2 | 4 26 | (-) 554 | -0.033640 | | 2 1 1 1 | 6 4 1 2 | 6 26 | (-) 556 | 0.037866 | | 2 1 1 1 | 9 4 1 2 | 9 26 | (-) 559 | -0.037500 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9948 Printed all single excitations greater than 0.198007 Printed all double excitations greater than 0.028167 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.165622 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.165620 4.506748 Converged root to diff. 0.000002 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 1 -7.846830201437766 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.5067 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4446 % Double Excitation Contribution (+/-): 0.0073 % / 1.5481 % ||T1||/||T2|| : 7.9557 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 12 | | 0.724620 | | 2 1 | 2 2 | 13 | | -0.594418 | | 2 1 | 3 2 | 14 | | 0.263745 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 2 1 2 | 1 24 | (-) 507 | 0.034740 | | 2 1 1 1 | 2 2 1 2 | 2 24 | (-) 508 | -0.043424 | | 2 1 1 1 | 4 2 1 2 | 4 24 | (-) 510 | -0.037263 | | 2 1 1 1 | 6 2 1 2 | 6 24 | (-) 512 | 0.042897 | | 2 1 1 1 | 9 2 1 2 | 9 24 | (-) 515 | -0.043027 | | 2 1 1 1 | 1 4 1 2 | 1 26 | (-) 551 | -0.025179 | | 2 1 1 1 | 2 4 1 2 | 2 26 | (-) 552 | 0.030988 | | 2 1 1 1 | 4 4 1 2 | 4 26 | (-) 554 | 0.027805 | | 2 1 1 1 | 6 4 1 2 | 6 26 | (-) 556 | -0.029235 | | 2 1 1 1 | 9 4 1 2 | 9 26 | (-) 559 | 0.031936 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9800 Printed all single excitations greater than 0.198439 Printed all double excitations greater than 0.024943 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1166 Converging for 3 roots. Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 3 MULTIPLICITY 1 CC3 excitation energies with Omega= 0.346610 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1830372450 4.9806967977 2 0.2708572779 7.3704014537 3 0.3465599662 9.4303763928 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -7.829412920317813 @@ 3 2 -7.741592887439307 @@ 3 3 -7.665890199063942 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.9807 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.1184 % Double Excitation Contribution : 8.8816 % ||T1||/||T2|| : 3.2030 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 12 | | 0.784378 | | 3 1 | 2 2 | 13 | | -0.514556 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 2 1 2 | 1 24 | 507 | -0.088870 | | 3 1 1 1 | 2 2 1 2 | 2 24 | 508 | 0.105581 | | 3 1 1 1 | 4 2 1 2 | 4 24 | 510 | 0.094895 | | 3 1 1 1 | 6 2 1 2 | 6 24 | 512 | -0.101628 | | 3 1 1 1 | 9 2 1 2 | 9 24 | 515 | 0.102270 | | 3 1 1 1 | 1 4 1 2 | 1 26 | 551 | 0.064444 | | 3 1 1 1 | 2 4 1 2 | 2 26 | 552 | -0.069783 | | 3 1 1 1 | 4 4 1 2 | 4 26 | 554 | -0.071122 | | 3 1 1 1 | 6 4 1 2 | 6 26 | 556 | 0.061240 | | 3 1 1 1 | 9 4 1 2 | 9 26 | 559 | -0.069581 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9755 Printed all single excitations greater than 0.190912 Printed all double excitations greater than 0.059604 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.3704 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.7955 % Double Excitation Contribution : 8.2045 % ||T1||/||T2|| : 3.3449 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 12 | | 0.542477 | | 3 1 | 2 2 | 13 | | 0.760201 | | 3 1 | 4 2 | 15 | | 0.199047 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 2 1 2 | 2 24 | 508 | 0.075514 | | 3 1 1 1 | 6 2 1 2 | 6 24 | 512 | -0.077328 | | 3 1 1 1 | 9 2 1 2 | 9 24 | 515 | 0.067402 | | 3 1 1 1 | 1 4 1 2 | 1 26 | 551 | -0.083927 | | 3 1 1 1 | 2 4 1 2 | 2 26 | 552 | 0.094949 | | 3 1 1 1 | 4 4 1 2 | 4 26 | 554 | 0.094534 | | 3 1 1 1 | 6 4 1 2 | 6 26 | 556 | -0.091993 | | 3 1 1 1 | 9 4 1 2 | 9 26 | 559 | 0.100354 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9857 Printed all single excitations greater than 0.191620 Printed all double excitations greater than 0.057287 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.4304 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.4446 % Double Excitation Contribution : 8.5554 % ||T1||/||T2|| : 3.2693 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 3 2 | 14 | | 0.939050 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 6 1 2 | 1 28 | 595 | -0.091229 | | 3 1 1 1 | 2 6 1 2 | 2 28 | 596 | 0.125384 | | 3 1 1 1 | 4 6 1 2 | 4 28 | 598 | 0.102797 | | 3 1 1 1 | 6 6 1 2 | 6 28 | 600 | -0.137398 | | 3 1 1 1 | 9 6 1 2 | 9 28 | 603 | 0.118833 | | 3 1 1 1 | 1 6 2 2 | 12 28 | 606 | 0.067328 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9767 Printed all single excitations greater than 0.191253 Printed all double excitations greater than 0.058499 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= 0.346560 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.183037 4.980697 2 0.270857 7.370401 3 0.346560 9.430376 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 -7.665890198086752 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.9807 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.1184 % Double Excitation Contribution : 8.8816 % ||T1||/||T2|| : 3.2030 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 12 | | 0.784378 | | 3 1 | 2 2 | 13 | | -0.514556 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 2 1 2 | 1 24 | 507 | -0.088870 | | 3 1 1 1 | 2 2 1 2 | 2 24 | 508 | 0.105581 | | 3 1 1 1 | 4 2 1 2 | 4 24 | 510 | 0.094895 | | 3 1 1 1 | 6 2 1 2 | 6 24 | 512 | -0.101628 | | 3 1 1 1 | 9 2 1 2 | 9 24 | 515 | 0.102270 | | 3 1 1 1 | 1 4 1 2 | 1 26 | 551 | 0.064444 | | 3 1 1 1 | 2 4 1 2 | 2 26 | 552 | -0.069783 | | 3 1 1 1 | 4 4 1 2 | 4 26 | 554 | -0.071122 | | 3 1 1 1 | 6 4 1 2 | 6 26 | 556 | 0.061240 | | 3 1 1 1 | 9 4 1 2 | 9 26 | 559 | -0.069581 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9755 Printed all single excitations greater than 0.190912 Printed all double excitations greater than 0.059604 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.3704 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.7955 % Double Excitation Contribution : 8.2045 % ||T1||/||T2|| : 3.3449 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 12 | | 0.542477 | | 3 1 | 2 2 | 13 | | 0.760201 | | 3 1 | 4 2 | 15 | | 0.199047 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 2 1 2 | 2 24 | 508 | 0.075514 | | 3 1 1 1 | 6 2 1 2 | 6 24 | 512 | -0.077328 | | 3 1 1 1 | 9 2 1 2 | 9 24 | 515 | 0.067402 | | 3 1 1 1 | 1 4 1 2 | 1 26 | 551 | -0.083927 | | 3 1 1 1 | 2 4 1 2 | 2 26 | 552 | 0.094949 | | 3 1 1 1 | 4 4 1 2 | 4 26 | 554 | 0.094534 | | 3 1 1 1 | 6 4 1 2 | 6 26 | 556 | -0.091993 | | 3 1 1 1 | 9 4 1 2 | 9 26 | 559 | 0.100354 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9857 Printed all single excitations greater than 0.191620 Printed all double excitations greater than 0.057287 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.4304 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.4446 % Double Excitation Contribution : 8.5554 % ||T1||/||T2|| : 3.2693 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 3 2 | 14 | | 0.939050 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 6 1 2 | 1 28 | 595 | -0.091229 | | 3 1 1 1 | 2 6 1 2 | 2 28 | 596 | 0.125384 | | 3 1 1 1 | 4 6 1 2 | 4 28 | 598 | 0.102797 | | 3 1 1 1 | 6 6 1 2 | 6 28 | 600 | -0.137398 | | 3 1 1 1 | 9 6 1 2 | 9 28 | 603 | 0.118833 | | 3 1 1 1 | 1 6 2 2 | 12 28 | 606 | 0.067328 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9767 Printed all single excitations greater than 0.191253 Printed all double excitations greater than 0.058499 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= 0.270857 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.183040 4.980774 2 0.270859 7.370457 Converged root to diff. -0.000002 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -7.741590832464095 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.9808 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.1184 % Double Excitation Contribution : 8.8816 % ||T1||/||T2|| : 3.2030 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 12 | | 0.784386 | | 3 1 | 2 2 | 13 | | -0.514545 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 2 1 2 | 1 24 | 507 | -0.088871 | | 3 1 1 1 | 2 2 1 2 | 2 24 | 508 | 0.105582 | | 3 1 1 1 | 4 2 1 2 | 4 24 | 510 | 0.094896 | | 3 1 1 1 | 6 2 1 2 | 6 24 | 512 | -0.101629 | | 3 1 1 1 | 9 2 1 2 | 9 24 | 515 | 0.102271 | | 3 1 1 1 | 1 4 1 2 | 1 26 | 551 | 0.064443 | | 3 1 1 1 | 2 4 1 2 | 2 26 | 552 | -0.069782 | | 3 1 1 1 | 4 4 1 2 | 4 26 | 554 | -0.071121 | | 3 1 1 1 | 6 4 1 2 | 6 26 | 556 | 0.061239 | | 3 1 1 1 | 9 4 1 2 | 9 26 | 559 | -0.069580 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9755 Printed all single excitations greater than 0.190912 Printed all double excitations greater than 0.059604 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.3705 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.7955 % Double Excitation Contribution : 8.2045 % ||T1||/||T2|| : 3.3449 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 12 | | 0.542465 | | 3 1 | 2 2 | 13 | | 0.760209 | | 3 1 | 4 2 | 15 | | 0.199048 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 2 1 2 | 2 24 | 508 | 0.075513 | | 3 1 1 1 | 6 2 1 2 | 6 24 | 512 | -0.077327 | | 3 1 1 1 | 9 2 1 2 | 9 24 | 515 | 0.067400 | | 3 1 1 1 | 1 4 1 2 | 1 26 | 551 | -0.083928 | | 3 1 1 1 | 2 4 1 2 | 2 26 | 552 | 0.094950 | | 3 1 1 1 | 4 4 1 2 | 4 26 | 554 | 0.094535 | | 3 1 1 1 | 6 4 1 2 | 6 26 | 556 | -0.091994 | | 3 1 1 1 | 9 4 1 2 | 9 26 | 559 | 0.100355 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9857 Printed all single excitations greater than 0.191620 Printed all double excitations greater than 0.057287 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.183040 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.183044 4.980870 Converged root to diff. -0.000004 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 1 -7.829406538728879 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.9809 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.1225 % Double Excitation Contribution : 8.8775 % ||T1||/||T2|| : 3.2038 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 12 | | 0.784405 | | 3 1 | 2 2 | 13 | | -0.514553 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 2 1 2 | 1 24 | 507 | -0.088829 | | 3 1 1 1 | 2 2 1 2 | 2 24 | 508 | 0.105548 | | 3 1 1 1 | 4 2 1 2 | 4 24 | 510 | 0.094873 | | 3 1 1 1 | 6 2 1 2 | 6 24 | 512 | -0.101612 | | 3 1 1 1 | 9 2 1 2 | 9 24 | 515 | 0.102261 | | 3 1 1 1 | 1 4 1 2 | 1 26 | 551 | 0.064410 | | 3 1 1 1 | 2 4 1 2 | 2 26 | 552 | -0.069756 | | 3 1 1 1 | 4 4 1 2 | 4 26 | 554 | -0.071100 | | 3 1 1 1 | 6 4 1 2 | 6 26 | 556 | 0.061225 | | 3 1 1 1 | 9 4 1 2 | 9 26 | 559 | -0.069568 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9755 Printed all single excitations greater than 0.190916 Printed all double excitations greater than 0.059590 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 2310 Converging for 3 roots. Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 3 MULTIPLICITY 3 CC3 excitation energies with Omega= 0.329265 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1656232399 4.5068376144 2 0.2628627285 7.1528587010 3 0.3292410600 8.9591049805 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -7.846826925415709 @@ 3 2 -7.749587436743849 @@ 3 3 -7.683209105322559 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.5068 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4446 % Double Excitation Contribution (+/-): 0.0073 % / 1.5481 % ||T1||/||T2|| : 7.9557 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 12 | | 0.724615 | | 3 1 | 2 2 | 13 | | -0.594423 | | 3 1 | 3 2 | 14 | | 0.263747 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 2 1 2 | 1 24 | (-) 507 | 0.034740 | | 3 1 1 1 | 2 2 1 2 | 2 24 | (-) 508 | -0.043423 | | 3 1 1 1 | 4 2 1 2 | 4 24 | (-) 510 | -0.037263 | | 3 1 1 1 | 6 2 1 2 | 6 24 | (-) 512 | 0.042897 | | 3 1 1 1 | 9 2 1 2 | 9 24 | (-) 515 | -0.043027 | | 3 1 1 1 | 1 4 1 2 | 1 26 | (-) 551 | -0.025179 | | 3 1 1 1 | 2 4 1 2 | 2 26 | (-) 552 | 0.030988 | | 3 1 1 1 | 4 4 1 2 | 4 26 | (-) 554 | 0.027805 | | 3 1 1 1 | 6 4 1 2 | 6 26 | (-) 556 | -0.029235 | | 3 1 1 1 | 9 4 1 2 | 9 26 | (-) 559 | 0.031936 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9800 Printed all single excitations greater than 0.198439 Printed all double excitations greater than 0.024943 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.1529 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0165 % Double Excitation Contribution (+/-): 0.0057 % / 1.9778 % ||T1||/||T2|| : 7.0297 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 12 | | 0.664214 | | 3 1 | 2 2 | 13 | | 0.666896 | | 3 1 | 3 2 | 14 | | -0.198617 | | 3 1 | 4 2 | 15 | | 0.219447 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 2 1 2 | 1 24 | (-) 507 | 0.036464 | | 3 1 1 1 | 2 2 1 2 | 2 24 | (-) 508 | -0.045894 | | 3 1 1 1 | 4 2 1 2 | 4 24 | (-) 510 | -0.039154 | | 3 1 1 1 | 6 2 1 2 | 6 24 | (-) 512 | 0.047925 | | 3 1 1 1 | 9 2 1 2 | 9 24 | (-) 515 | -0.045175 | | 3 1 1 1 | 1 4 1 2 | 1 26 | (-) 551 | 0.033167 | | 3 1 1 1 | 2 4 1 2 | 2 26 | (-) 552 | -0.041011 | | 3 1 1 1 | 4 4 1 2 | 4 26 | (-) 554 | -0.033639 | | 3 1 1 1 | 6 4 1 2 | 6 26 | (-) 556 | 0.037866 | | 3 1 1 1 | 9 4 1 2 | 9 26 | (-) 559 | -0.037500 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9948 Printed all single excitations greater than 0.198007 Printed all double excitations greater than 0.028167 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.9591 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.1371 % Double Excitation Contribution (+/-): 0.0059 % / 1.8570 % ||T1||/||T2|| : 7.2581 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 2 2 | 13 | | 0.324963 | | 3 1 | 3 2 | 14 | | 0.922266 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 6 1 2 | 1 28 | (-) 595 | 0.049090 | | 3 1 1 1 | 2 6 1 2 | 2 28 | (-) 596 | -0.054467 | | 3 1 1 1 | 4 6 1 2 | 4 28 | (-) 598 | -0.046385 | | 3 1 1 1 | 6 6 1 2 | 6 28 | (-) 600 | 0.048964 | | 3 1 1 1 | 9 6 1 2 | 9 28 | (-) 603 | -0.051931 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9843 Printed all single excitations greater than 0.198128 Printed all double excitations greater than 0.027297 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= 0.329241 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.165623 4.506838 2 0.262863 7.152859 3 0.329241 8.959105 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 -7.683209106049189 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.5068 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4446 % Double Excitation Contribution (+/-): 0.0073 % / 1.5481 % ||T1||/||T2|| : 7.9557 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 12 | | 0.724615 | | 3 1 | 2 2 | 13 | | -0.594423 | | 3 1 | 3 2 | 14 | | 0.263747 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 2 1 2 | 1 24 | (-) 507 | 0.034740 | | 3 1 1 1 | 2 2 1 2 | 2 24 | (-) 508 | -0.043423 | | 3 1 1 1 | 4 2 1 2 | 4 24 | (-) 510 | -0.037263 | | 3 1 1 1 | 6 2 1 2 | 6 24 | (-) 512 | 0.042897 | | 3 1 1 1 | 9 2 1 2 | 9 24 | (-) 515 | -0.043027 | | 3 1 1 1 | 1 4 1 2 | 1 26 | (-) 551 | -0.025179 | | 3 1 1 1 | 2 4 1 2 | 2 26 | (-) 552 | 0.030988 | | 3 1 1 1 | 4 4 1 2 | 4 26 | (-) 554 | 0.027805 | | 3 1 1 1 | 6 4 1 2 | 6 26 | (-) 556 | -0.029235 | | 3 1 1 1 | 9 4 1 2 | 9 26 | (-) 559 | 0.031936 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9800 Printed all single excitations greater than 0.198439 Printed all double excitations greater than 0.024943 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.1529 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0165 % Double Excitation Contribution (+/-): 0.0057 % / 1.9778 % ||T1||/||T2|| : 7.0297 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 12 | | 0.664214 | | 3 1 | 2 2 | 13 | | 0.666896 | | 3 1 | 3 2 | 14 | | -0.198617 | | 3 1 | 4 2 | 15 | | 0.219447 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 2 1 2 | 1 24 | (-) 507 | 0.036464 | | 3 1 1 1 | 2 2 1 2 | 2 24 | (-) 508 | -0.045894 | | 3 1 1 1 | 4 2 1 2 | 4 24 | (-) 510 | -0.039154 | | 3 1 1 1 | 6 2 1 2 | 6 24 | (-) 512 | 0.047925 | | 3 1 1 1 | 9 2 1 2 | 9 24 | (-) 515 | -0.045175 | | 3 1 1 1 | 1 4 1 2 | 1 26 | (-) 551 | 0.033167 | | 3 1 1 1 | 2 4 1 2 | 2 26 | (-) 552 | -0.041011 | | 3 1 1 1 | 4 4 1 2 | 4 26 | (-) 554 | -0.033639 | | 3 1 1 1 | 6 4 1 2 | 6 26 | (-) 556 | 0.037866 | | 3 1 1 1 | 9 4 1 2 | 9 26 | (-) 559 | -0.037500 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9948 Printed all single excitations greater than 0.198007 Printed all double excitations greater than 0.028167 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.9591 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.1371 % Double Excitation Contribution (+/-): 0.0059 % / 1.8570 % ||T1||/||T2|| : 7.2581 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 2 2 | 13 | | 0.324963 | | 3 1 | 3 2 | 14 | | 0.922266 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 6 1 2 | 1 28 | (-) 595 | 0.049090 | | 3 1 1 1 | 2 6 1 2 | 2 28 | (-) 596 | -0.054467 | | 3 1 1 1 | 4 6 1 2 | 4 28 | (-) 598 | -0.046385 | | 3 1 1 1 | 6 6 1 2 | 6 28 | (-) 600 | 0.048964 | | 3 1 1 1 | 9 6 1 2 | 9 28 | (-) 603 | -0.051931 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9843 Printed all single excitations greater than 0.198128 Printed all double excitations greater than 0.027297 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= 0.262863 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.165622 4.506800 2 0.262861 7.152810 Converged root to diff. 0.000002 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -7.749589239775114 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.5068 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4446 % Double Excitation Contribution (+/-): 0.0073 % / 1.5481 % ||T1||/||T2|| : 7.9557 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 12 | | 0.724620 | | 3 1 | 2 2 | 13 | | -0.594418 | | 3 1 | 3 2 | 14 | | 0.263745 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 2 1 2 | 1 24 | (-) 507 | 0.034740 | | 3 1 1 1 | 2 2 1 2 | 2 24 | (-) 508 | -0.043424 | | 3 1 1 1 | 4 2 1 2 | 4 24 | (-) 510 | -0.037263 | | 3 1 1 1 | 6 2 1 2 | 6 24 | (-) 512 | 0.042897 | | 3 1 1 1 | 9 2 1 2 | 9 24 | (-) 515 | -0.043027 | | 3 1 1 1 | 1 4 1 2 | 1 26 | (-) 551 | -0.025179 | | 3 1 1 1 | 2 4 1 2 | 2 26 | (-) 552 | 0.030988 | | 3 1 1 1 | 4 4 1 2 | 4 26 | (-) 554 | 0.027805 | | 3 1 1 1 | 6 4 1 2 | 6 26 | (-) 556 | -0.029235 | | 3 1 1 1 | 9 4 1 2 | 9 26 | (-) 559 | 0.031936 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9800 Printed all single excitations greater than 0.198439 Printed all double excitations greater than 0.024943 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.1528 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0165 % Double Excitation Contribution (+/-): 0.0057 % / 1.9778 % ||T1||/||T2|| : 7.0297 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 12 | | 0.664209 | | 3 1 | 2 2 | 13 | | 0.666900 | | 3 1 | 3 2 | 14 | | -0.198618 | | 3 1 | 4 2 | 15 | | 0.219448 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 2 1 2 | 1 24 | (-) 507 | 0.036463 | | 3 1 1 1 | 2 2 1 2 | 2 24 | (-) 508 | -0.045894 | | 3 1 1 1 | 4 2 1 2 | 4 24 | (-) 510 | -0.039154 | | 3 1 1 1 | 6 2 1 2 | 6 24 | (-) 512 | 0.047924 | | 3 1 1 1 | 9 2 1 2 | 9 24 | (-) 515 | -0.045175 | | 3 1 1 1 | 1 4 1 2 | 1 26 | (-) 551 | 0.033167 | | 3 1 1 1 | 2 4 1 2 | 2 26 | (-) 552 | -0.041011 | | 3 1 1 1 | 4 4 1 2 | 4 26 | (-) 554 | -0.033640 | | 3 1 1 1 | 6 4 1 2 | 6 26 | (-) 556 | 0.037866 | | 3 1 1 1 | 9 4 1 2 | 9 26 | (-) 559 | -0.037500 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9948 Printed all single excitations greater than 0.198007 Printed all double excitations greater than 0.028167 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.165622 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.165620 4.506748 Converged root to diff. 0.000002 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 1 -7.846830201437765 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.5067 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4446 % Double Excitation Contribution (+/-): 0.0073 % / 1.5481 % ||T1||/||T2|| : 7.9557 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 12 | | 0.724620 | | 3 1 | 2 2 | 13 | | -0.594418 | | 3 1 | 3 2 | 14 | | 0.263745 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 2 1 2 | 1 24 | (-) 507 | 0.034740 | | 3 1 1 1 | 2 2 1 2 | 2 24 | (-) 508 | -0.043424 | | 3 1 1 1 | 4 2 1 2 | 4 24 | (-) 510 | -0.037263 | | 3 1 1 1 | 6 2 1 2 | 6 24 | (-) 512 | 0.042897 | | 3 1 1 1 | 9 2 1 2 | 9 24 | (-) 515 | -0.043027 | | 3 1 1 1 | 1 4 1 2 | 1 26 | (-) 551 | -0.025179 | | 3 1 1 1 | 2 4 1 2 | 2 26 | (-) 552 | 0.030988 | | 3 1 1 1 | 4 4 1 2 | 4 26 | (-) 554 | 0.027805 | | 3 1 1 1 | 6 4 1 2 | 6 26 | (-) 556 | -0.029235 | | 3 1 1 1 | 9 4 1 2 | 9 26 | (-) 559 | 0.031936 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9800 Printed all single excitations greater than 0.198439 Printed all double excitations greater than 0.024943 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 844 Converging for 3 roots. Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 4 MULTIPLICITY 1 CC3 excitation energies with Omega= 0.719852 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3428190710 9.3285814554 2 0.5905660396 16.0701194044 3 0.7149717484 19.4553709445 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -7.669631094295669 @@ 4 2 -7.421884125712170 @@ 4 3 -7.297478416910399 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.3286 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.2750 % Double Excitation Contribution : 8.7250 % ||T1||/||T2|| : 3.2344 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 2 | 5 | | 0.951538 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 3 3 2 2 | 7 25 | 683 | -0.101332 | | 4 1 1 1 | 4 3 2 2 | 8 25 | 684 | 0.122943 | | 4 1 1 1 | 2 4 1 2 | 2 26 | 686 | 0.110047 | | 4 1 1 1 | 4 4 1 2 | 4 26 | 688 | -0.120049 | | 4 1 1 1 | 3 4 2 2 | 7 26 | 691 | 0.120454 | | 4 1 1 1 | 2 5 1 2 | 2 27 | 694 | 0.060430 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9877 Printed all single excitations greater than 0.191076 Printed all double excitations greater than 0.059076 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.0701 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 2.2523 % Double Excitation Contribution : 97.7477 % ||T1||/||T2|| : 0.1518 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 2 | 5 | | -0.047425 | | 4 1 | 2 2 | 6 | | -0.033309 | | 4 1 | 3 2 | 7 | | -0.138299 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 2 2 | 12 12 | 254 | -0.326971 | | 3 2 1 1 | 2 1 2 2 | 13 12 | 255 | 0.368999 | | 3 2 1 1 | 3 1 2 2 | 14 12 | 256 | -0.242843 | | 3 2 1 1 | 1 2 2 2 | 12 13 | 276 | 0.368999 | | 3 2 1 1 | 2 2 2 2 | 13 13 | 277 | -0.363114 | | 3 2 1 1 | 3 2 2 2 | 14 13 | 278 | 0.249214 | | 3 2 1 1 | 1 3 2 2 | 12 14 | 298 | -0.242843 | | 3 2 1 1 | 2 3 2 2 | 13 14 | 299 | 0.249214 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.8808 Printed all single excitations greater than 0.030015 Printed all double excitations greater than 0.197735 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.4554 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 6.7221 % Double Excitation Contribution : 93.2779 % ||T1||/||T2|| : 0.2685 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 2 2 | 6 | | 0.101115 | | 4 1 | 3 2 | 7 | | 0.235406 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 2 2 | 12 12 | 254 | -0.490930 | | 3 2 1 1 | 2 1 2 2 | 13 12 | 255 | 0.197128 | | 3 2 1 1 | 1 2 2 2 | 12 13 | 276 | 0.197165 | | 3 2 1 1 | 2 2 2 2 | 13 13 | 277 | 0.451427 | | 3 2 1 1 | 3 2 2 2 | 14 13 | 278 | -0.245179 | | 3 2 1 1 | 4 2 2 2 | 15 13 | 279 | 0.199235 | | 3 2 1 1 | 2 3 2 2 | 13 14 | 299 | -0.245182 | | 3 2 1 1 | 2 4 2 2 | 13 15 | 321 | 0.199234 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.8876 Printed all single excitations greater than 0.051854 Printed all double excitations greater than 0.193161 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= 0.714972 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.342819 9.328585 2 0.590572 16.070289 3 0.714978 19.455533 Converged root to diff. -0.000006 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -7.297472463492383 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.3286 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.2750 % Double Excitation Contribution : 8.7250 % ||T1||/||T2|| : 3.2344 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 2 | 5 | | 0.951538 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 3 3 2 2 | 7 25 | 683 | -0.101333 | | 4 1 1 1 | 4 3 2 2 | 8 25 | 684 | 0.122944 | | 4 1 1 1 | 2 4 1 2 | 2 26 | 686 | 0.110047 | | 4 1 1 1 | 4 4 1 2 | 4 26 | 688 | -0.120049 | | 4 1 1 1 | 3 4 2 2 | 7 26 | 691 | 0.120455 | | 4 1 1 1 | 2 5 1 2 | 2 27 | 694 | 0.060430 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9877 Printed all single excitations greater than 0.191076 Printed all double excitations greater than 0.059076 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.0703 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 2.2523 % Double Excitation Contribution : 97.7477 % ||T1||/||T2|| : 0.1518 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 2 | 5 | | -0.047424 | | 4 1 | 2 2 | 6 | | -0.033310 | | 4 1 | 3 2 | 7 | | -0.138300 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 2 2 | 12 12 | 254 | -0.326968 | | 3 2 1 1 | 2 1 2 2 | 13 12 | 255 | 0.368998 | | 3 2 1 1 | 3 1 2 2 | 14 12 | 256 | -0.242842 | | 3 2 1 1 | 1 2 2 2 | 12 13 | 276 | 0.368998 | | 3 2 1 1 | 2 2 2 2 | 13 13 | 277 | -0.363116 | | 3 2 1 1 | 3 2 2 2 | 14 13 | 278 | 0.249216 | | 3 2 1 1 | 1 3 2 2 | 12 14 | 298 | -0.242842 | | 3 2 1 1 | 2 3 2 2 | 13 14 | 299 | 0.249216 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.8808 Printed all single excitations greater than 0.030016 Printed all double excitations greater than 0.197735 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.4555 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 6.7221 % Double Excitation Contribution : 93.2779 % ||T1||/||T2|| : 0.2684 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 2 2 | 6 | | 0.101114 | | 4 1 | 3 2 | 7 | | 0.235405 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 2 2 | 12 12 | 254 | -0.490932 | | 3 2 1 1 | 2 1 2 2 | 13 12 | 255 | 0.197130 | | 3 2 1 1 | 1 2 2 2 | 12 13 | 276 | 0.197167 | | 3 2 1 1 | 2 2 2 2 | 13 13 | 277 | 0.451425 | | 3 2 1 1 | 3 2 2 2 | 14 13 | 278 | -0.245177 | | 3 2 1 1 | 4 2 2 2 | 15 13 | 279 | 0.199234 | | 3 2 1 1 | 2 3 2 2 | 13 14 | 299 | -0.245181 | | 3 2 1 1 | 2 4 2 2 | 13 15 | 321 | 0.199233 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.8876 Printed all single excitations greater than 0.051854 Printed all double excitations greater than 0.193161 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= 0.590572 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.342823 9.328680 2 0.590725 16.074458 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= 0.590725 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.342823 9.328680 2 0.590725 16.074453 Converged root to diff. 0.000000 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -7.421724868281975 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.3287 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.2752 % Double Excitation Contribution : 8.7248 % ||T1||/||T2|| : 3.2344 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 2 | 5 | | 0.951539 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 3 3 2 2 | 7 25 | 683 | -0.101336 | | 4 1 1 1 | 4 3 2 2 | 8 25 | 684 | 0.122946 | | 4 1 1 1 | 2 4 1 2 | 2 26 | 686 | 0.110049 | | 4 1 1 1 | 4 4 1 2 | 4 26 | 688 | -0.120051 | | 4 1 1 1 | 3 4 2 2 | 7 26 | 691 | 0.120456 | | 4 1 1 1 | 2 5 1 2 | 2 27 | 694 | 0.060431 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9877 Printed all single excitations greater than 0.191076 Printed all double excitations greater than 0.059076 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.0745 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 2.2534 % Double Excitation Contribution : 97.7466 % ||T1||/||T2|| : 0.1518 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 2 | 5 | | -0.047405 | | 4 1 | 2 2 | 6 | | -0.033333 | | 4 1 | 3 2 | 7 | | -0.138340 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 2 2 | 12 12 | 254 | -0.326940 | | 3 2 1 1 | 2 1 2 2 | 13 12 | 255 | 0.368972 | | 3 2 1 1 | 3 1 2 2 | 14 12 | 256 | -0.242871 | | 3 2 1 1 | 1 2 2 2 | 12 13 | 276 | 0.368972 | | 3 2 1 1 | 2 2 2 2 | 13 13 | 277 | -0.363098 | | 3 2 1 1 | 3 2 2 2 | 14 13 | 278 | 0.249233 | | 3 2 1 1 | 1 3 2 2 | 12 14 | 298 | -0.242871 | | 3 2 1 1 | 2 3 2 2 | 13 14 | 299 | 0.249233 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.8807 Printed all single excitations greater than 0.030023 Printed all double excitations greater than 0.197734 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.342823 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.342830 9.328878 Converged root to diff. -0.000007 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -7.669620205653731 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.3289 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.2835 % Double Excitation Contribution : 8.7165 % ||T1||/||T2|| : 3.2361 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 2 | 5 | | 0.951583 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 3 3 2 2 | 7 25 | 683 | -0.101244 | | 4 1 1 1 | 4 3 2 2 | 8 25 | 684 | 0.122863 | | 4 1 1 1 | 2 4 1 2 | 2 26 | 686 | 0.109986 | | 4 1 1 1 | 4 4 1 2 | 4 26 | 688 | -0.120002 | | 4 1 1 1 | 3 4 2 2 | 7 26 | 691 | 0.120428 | | 4 1 1 1 | 2 5 1 2 | 2 27 | 694 | 0.060432 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9877 Printed all single excitations greater than 0.191085 Printed all double excitations greater than 0.059047 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 1680 Converging for 3 roots. Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 4 MULTIPLICITY 3 CC3 excitation energies with Omega= 0.704930 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3427044971 9.3254637407 2 0.5822467854 15.8437409828 3 0.6996439907 19.0382814407 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -7.669745668206857 @@ 4 2 -7.430203379882016 @@ 4 3 -7.312806174607982 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.3255 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9463 % Double Excitation Contribution (+/-): 0.0054 % / 2.0483 % ||T1||/||T2|| : 6.9060 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 2 | 5 | | 0.985218 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 3 3 2 2 | 7 25 | (-) 683 | 0.051448 | | 4 1 1 1 | 4 3 2 2 | 8 25 | (-) 684 | -0.062693 | | 4 1 1 1 | 2 4 1 2 | 2 26 | (-) 686 | -0.055235 | | 4 1 1 1 | 4 4 1 2 | 4 26 | (-) 688 | 0.061436 | | 4 1 1 1 | 3 4 2 2 | 7 26 | (-) 691 | -0.062220 | | 4 1 1 1 | 2 5 1 2 | 2 27 | (-) 694 | -0.030786 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9944 Printed all single excitations greater than 0.197936 Printed all double excitations greater than 0.028661 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.8437 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0000 % Double Excitation Contribution (+/-): 0.0118 % / 99.9882 % ||T1||/||T2|| : 0.0000 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 2 2 | 12 12 | (-) 254 | -0.328672 | | 3 2 1 1 | 2 1 2 2 | 13 12 | (-) 255 | 0.374410 | | 3 2 1 1 | 3 1 2 2 | 14 12 | (-) 256 | -0.252253 | | 3 2 1 1 | 1 2 2 2 | 12 13 | (-) 276 | 0.374410 | | 3 2 1 1 | 2 2 2 2 | 13 13 | (-) 277 | -0.379662 | | 3 2 1 1 | 3 2 2 2 | 14 13 | (-) 278 | 0.264958 | | 3 2 1 1 | 1 3 2 2 | 12 14 | (-) 298 | -0.252253 | | 3 2 1 1 | 2 3 2 2 | 13 14 | (-) 299 | 0.264958 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.8945 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 : 19.0383 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.7924 % Double Excitation Contribution (+/-): 0.0068 % / 99.2008 % ||T1||/||T2|| : 0.0894 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 2 | 5 | | 0.018268 | | 4 1 | 2 2 | 6 | | -0.064702 | | 4 1 | 3 2 | 7 | | -0.058316 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 2 2 | 13 12 | (-) 255 | 0.513617 | | 3 2 1 1 | 3 1 2 2 | 14 12 | (-) 256 | -0.314381 | | 3 2 1 1 | 4 1 2 2 | 15 12 | (-) 257 | 0.297101 | | 3 2 1 1 | 1 2 2 2 | 12 13 | (-) 276 | -0.513617 | | 3 2 1 1 | 1 3 2 2 | 12 14 | (-) 298 | 0.314381 | | 3 2 1 1 | 1 4 2 2 | 12 15 | (-) 320 | -0.297101 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9538 Printed all single excitations greater than 0.017804 Printed all double excitations greater than 0.199206 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= 0.699644 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.342704 9.325458 2 0.582254 15.843929 3 0.699651 19.038469 Converged root to diff. -0.000007 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -7.312799288849776 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.3255 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9463 % Double Excitation Contribution (+/-): 0.0054 % / 2.0483 % ||T1||/||T2|| : 6.9060 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 2 | 5 | | 0.985218 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 3 3 2 2 | 7 25 | (-) 683 | 0.051448 | | 4 1 1 1 | 4 3 2 2 | 8 25 | (-) 684 | -0.062693 | | 4 1 1 1 | 2 4 1 2 | 2 26 | (-) 686 | -0.055235 | | 4 1 1 1 | 4 4 1 2 | 4 26 | (-) 688 | 0.061436 | | 4 1 1 1 | 3 4 2 2 | 7 26 | (-) 691 | -0.062220 | | 4 1 1 1 | 2 5 1 2 | 2 27 | (-) 694 | -0.030786 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9944 Printed all single excitations greater than 0.197936 Printed all double excitations greater than 0.028661 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.8439 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0000 % Double Excitation Contribution (+/-): 0.0118 % / 99.9882 % ||T1||/||T2|| : 0.0000 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 2 2 | 12 12 | (-) 254 | -0.328672 | | 3 2 1 1 | 2 1 2 2 | 13 12 | (-) 255 | 0.374410 | | 3 2 1 1 | 3 1 2 2 | 14 12 | (-) 256 | -0.252253 | | 3 2 1 1 | 1 2 2 2 | 12 13 | (-) 276 | 0.374410 | | 3 2 1 1 | 2 2 2 2 | 13 13 | (-) 277 | -0.379662 | | 3 2 1 1 | 3 2 2 2 | 14 13 | (-) 278 | 0.264958 | | 3 2 1 1 | 1 3 2 2 | 12 14 | (-) 298 | -0.252253 | | 3 2 1 1 | 2 3 2 2 | 13 14 | (-) 299 | 0.264958 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.8945 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 : 19.0385 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.7924 % Double Excitation Contribution (+/-): 0.0068 % / 99.2008 % ||T1||/||T2|| : 0.0894 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 2 | 5 | | 0.018267 | | 4 1 | 2 2 | 6 | | -0.064702 | | 4 1 | 3 2 | 7 | | -0.058316 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 2 2 | 13 12 | (-) 255 | 0.513617 | | 3 2 1 1 | 3 1 2 2 | 14 12 | (-) 256 | -0.314381 | | 3 2 1 1 | 4 1 2 2 | 15 12 | (-) 257 | 0.297101 | | 3 2 1 1 | 1 2 2 2 | 12 13 | (-) 276 | -0.513617 | | 3 2 1 1 | 1 3 2 2 | 12 14 | (-) 298 | 0.314381 | | 3 2 1 1 | 1 4 2 2 | 12 15 | (-) 320 | -0.297101 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9538 Printed all single excitations greater than 0.017803 Printed all double excitations greater than 0.199206 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= 0.582254 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.342700 9.325342 2 0.582403 15.847980 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= 0.582403 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.342700 9.325342 2 0.582402 15.847975 Converged root to diff. 0.000000 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -7.430047799470670 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.3253 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9463 % Double Excitation Contribution (+/-): 0.0054 % / 2.0483 % ||T1||/||T2|| : 6.9060 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 2 | 5 | | 0.985218 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 3 3 2 2 | 7 25 | (-) 683 | 0.051448 | | 4 1 1 1 | 4 3 2 2 | 8 25 | (-) 684 | -0.062693 | | 4 1 1 1 | 2 4 1 2 | 2 26 | (-) 686 | -0.055235 | | 4 1 1 1 | 4 4 1 2 | 4 26 | (-) 688 | 0.061436 | | 4 1 1 1 | 3 4 2 2 | 7 26 | (-) 691 | -0.062220 | | 4 1 1 1 | 2 5 1 2 | 2 27 | (-) 694 | -0.030786 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9944 Printed all single excitations greater than 0.197936 Printed all double excitations greater than 0.028661 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.8480 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0000 % Double Excitation Contribution (+/-): 0.0119 % / 99.9881 % ||T1||/||T2|| : 0.0000 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 2 2 | 12 12 | (-) 254 | -0.328653 | | 3 2 1 1 | 2 1 2 2 | 13 12 | (-) 255 | 0.374387 | | 3 2 1 1 | 3 1 2 2 | 14 12 | (-) 256 | -0.252288 | | 3 2 1 1 | 1 2 2 2 | 12 13 | (-) 276 | 0.374387 | | 3 2 1 1 | 2 2 2 2 | 13 13 | (-) 277 | -0.379639 | | 3 2 1 1 | 3 2 2 2 | 14 13 | (-) 278 | 0.264975 | | 3 2 1 1 | 1 3 2 2 | 12 14 | (-) 298 | -0.252288 | | 3 2 1 1 | 2 3 2 2 | 13 14 | (-) 299 | 0.264975 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.8945 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= 0.342700 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.342706 9.325510 Converged root to diff. -0.000006 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -7.669743950817621 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.3255 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9483 % Double Excitation Contribution (+/-): 0.0054 % / 2.0463 % ||T1||/||T2|| : 6.9094 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 2 | 5 | | 0.985228 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 3 3 2 2 | 7 25 | (-) 683 | 0.051398 | | 4 1 1 1 | 4 3 2 2 | 8 25 | (-) 684 | -0.062647 | | 4 1 1 1 | 2 4 1 2 | 2 26 | (-) 686 | -0.055202 | | 4 1 1 1 | 4 4 1 2 | 4 26 | (-) 688 | 0.061412 | | 4 1 1 1 | 3 4 2 2 | 7 26 | (-) 691 | -0.062209 | | 4 1 1 1 | 2 5 1 2 | 2 27 | (-) 694 | -0.030788 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9944 Printed all single excitations greater than 0.197938 Printed all double excitations greater than 0.028648 ******************************************************************************* ******************************************************************************* * * * * * SUMMARY OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* Total SCF energy: -7.9568235888 Total MP2 energy: -8.0016506443 Total CC2 energy: -8.0017622186 +=============================================================================+ | sym. | Exci. | CC2 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.1539920 | 4.19034 | 33797.347 | 96.31 | | ^1A1 | 2 | 0.2495545 | 6.79072 | 54770.873 | 96.33 | | ^1A1 | 3 | 0.2713112 | 7.38275 | 59545.926 | 95.95 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.1360949 | 3.70333 | 29869.385 | 99.49 | | ^3A1 | 2 | 0.2257832 | 6.14387 | 49553.692 | 99.31 | | ^3A1 | 3 | 0.2703587 | 7.35683 | 59336.879 | 98.97 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.1910623 | 5.19907 | 41933.318 | 95.63 | | ^1B1 | 2 | 0.2768703 | 7.53402 | 60766.002 | 95.74 | | ^1B1 | 3 | 0.3554966 | 9.67356 | 78022.489 | 96.21 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.1704286 | 4.63760 | 37404.748 | 99.45 | | ^3B1 | 2 | 0.2675308 | 7.27988 | 58716.218 | 99.01 | | ^3B1 | 3 | 0.3354220 | 9.12730 | 73616.616 | 99.26 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.1910623 | 5.19907 | 41933.318 | 95.63 | | ^1B2 | 2 | 0.2768703 | 7.53402 | 60766.002 | 95.74 | | ^1B2 | 3 | 0.3554966 | 9.67356 | 78022.489 | 96.21 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.1704286 | 4.63760 | 37404.748 | 99.45 | | ^3B2 | 2 | 0.2675308 | 7.27988 | 58716.218 | 99.01 | | ^3B2 | 3 | 0.3354220 | 9.12730 | 73616.616 | 99.26 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.3503254 | 9.53284 | 76887.529 | 95.63 | | ^1A2 | 2 | 0.7109045 | 19.34469 | 156025.495 | 0.06 | | ^1A2 | 3 | 0.7877802 | 21.43659 | 172897.773 | 75.85 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.3508085 | 9.54599 | 76993.569 | 99.22 | | ^3A2 | 2 | 0.7107046 | 19.33926 | 155981.630 | 0.00 | | ^3A2 | 3 | 0.7891016 | 21.47255 | 173187.790 | 98.07 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -7.8477701748 2 ^1A1 -7.7522077559 3 ^1A1 -7.7304510148 1 ^3A1 -7.8656672855 2 ^3A1 -7.7759789816 3 ^3A1 -7.7314035046 1 ^1B1 -7.8106999625 2 ^1B1 -7.7248919406 3 ^1B1 -7.6462655983 1 ^3B1 -7.8313336429 2 ^3B1 -7.7342314423 3 ^3B1 -7.6663402328 1 ^1B2 -7.8106999625 2 ^1B2 -7.7248919406 3 ^1B2 -7.6462655983 1 ^3B2 -7.8313336429 2 ^3B2 -7.7342314423 3 ^3B2 -7.6663402328 1 ^1A2 -7.6514368571 2 ^1A2 -7.2908577493 3 ^1A2 -7.2139819947 1 ^3A2 -7.6509537016 2 ^3A2 -7.2910576128 3 ^3A2 -7.2126605788 Total SCF energy: -7.9568235888 Total RSTAR energy: -8.0017622186 Total CCSD energy: -8.0123365553 +=============================================================================+ | sym. | Exci. | CCSD Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.1460100 | 3.97313 | 32045.496 | 91.79 | | ^1A1 | 2 | 0.2421379 | 6.58891 | 53143.128 | 92.15 | | ^1A1 | 3 | 0.2661125 | 7.24129 | 58404.952 | 92.42 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.1333061 | 3.62744 | 29257.310 | 98.80 | | ^3A1 | 2 | 0.2225284 | 6.05530 | 48839.328 | 98.49 | | ^3A1 | 3 | 0.2650269 | 7.21175 | 58166.679 | 97.97 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.1831749 | 4.98444 | 40202.245 | 91.25 | | ^1B1 | 2 | 0.2709451 | 7.37279 | 59465.572 | 91.91 | | ^1B1 | 3 | 0.3466096 | 9.43173 | 76072.022 | 91.55 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.1656645 | 4.50796 | 36359.152 | 98.47 | | ^3B1 | 2 | 0.2629026 | 7.15394 | 57700.449 | 98.05 | | ^3B1 | 3 | 0.3292646 | 8.95975 | 72265.225 | 98.17 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.1831749 | 4.98444 | 40202.245 | 91.25 | | ^1B2 | 2 | 0.2709451 | 7.37279 | 59465.572 | 91.91 | | ^1B2 | 3 | 0.3466096 | 9.43173 | 76072.022 | 91.55 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.1656645 | 4.50796 | 36359.152 | 98.47 | | ^3B2 | 2 | 0.2629026 | 7.15394 | 57700.449 | 98.05 | | ^3B2 | 3 | 0.3292646 | 8.95975 | 72265.225 | 98.17 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.3428929 | 9.33059 | 75256.292 | 91.40 | | ^1A2 | 2 | 0.5957479 | 16.21113 | 130751.560 | 2.39 | | ^1A2 | 3 | 0.7198516 | 19.58816 | 157989.161 | 7.63 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.3427281 | 9.32611 | 75220.125 | 97.98 | | ^3A2 | 2 | 0.5875963 | 15.98931 | 128962.485 | 0.00 | | ^3A2 | 3 | 0.7049299 | 19.18212 | 154714.238 | 0.89 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -7.8663265320 2 ^1A1 -7.7701986451 3 ^1A1 -7.7462240113 1 ^3A1 -7.8790304401 2 ^3A1 -7.7898082019 3 ^3A1 -7.7473096624 1 ^1B1 -7.8291616476 2 ^1B1 -7.7413914699 3 ^1B1 -7.6657269152 1 ^3B1 -7.8466720691 2 ^3B1 -7.7494339621 3 ^3B1 -7.6830719592 1 ^1B2 -7.8291616476 2 ^1B2 -7.7413914699 3 ^1B2 -7.6657269152 1 ^3B2 -7.8466720691 2 ^3B2 -7.7494339621 3 ^3B2 -7.6830719592 1 ^1A2 -7.6694436576 2 ^1A2 -7.4165886070 3 ^1A2 -7.2924849628 1 ^3A2 -7.6696084435 2 ^3A2 -7.4247402337 3 ^3A2 -7.3074066112 Total SCF energy: -7.9568235888 Total RSTAR energy: -8.0123365553 Total CC3 energy: -8.0124501653 +=============================================================================+ | sym. | Exci. | CC3 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.1457619 | 3.96638 | 31991.043 | 91.62 | | ^1A1 | 2 | 0.2420856 | 6.58749 | 53131.657 | 92.06 | | ^1A1 | 3 | 0.2660237 | 7.23887 | 58385.442 | 92.30 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.1333118 | 3.62760 | 29258.562 | 98.78 | | ^3A1 | 2 | 0.2225437 | 6.05572 | 48842.699 | 98.47 | | ^3A1 | 3 | 0.2649633 | 7.21002 | 58152.715 | 97.93 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.1830436 | 4.98087 | 40173.432 | 91.12 | | ^1B1 | 2 | 0.2708593 | 7.37046 | 59446.752 | 91.80 | | ^1B1 | 3 | 0.3465600 | 9.43038 | 76061.120 | 91.44 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.1656200 | 4.50675 | 36349.380 | 98.44 | | ^3B1 | 2 | 0.2628609 | 7.15281 | 57691.304 | 98.02 | | ^3B1 | 3 | 0.3292411 | 8.95910 | 72260.059 | 98.14 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.1830436 | 4.98087 | 40173.432 | 91.12 | | ^1B2 | 2 | 0.2708593 | 7.37046 | 59446.752 | 91.80 | | ^1B2 | 3 | 0.3465600 | 9.43038 | 76061.120 | 91.44 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.1656200 | 4.50675 | 36349.380 | 98.44 | | ^3B2 | 2 | 0.2628609 | 7.15281 | 57691.304 | 98.02 | | ^3B2 | 3 | 0.3292411 | 8.95910 | 72260.059 | 98.14 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.3428300 | 9.32888 | 75242.478 | 91.28 | | ^1A2 | 2 | 0.5907253 | 16.07445 | 129649.216 | 2.25 | | ^1A2 | 3 | 0.7149777 | 19.45553 | 156919.466 | 6.72 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.3427062 | 9.32551 | 75215.319 | 97.95 | | ^3A2 | 2 | 0.5824024 | 15.84797 | 127822.543 | 0.00 | | ^3A2 | 3 | 0.6996509 | 19.03847 | 153555.617 | 0.79 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -7.8666882456 2 ^1A1 -7.7703645215 3 ^1A1 -7.7464265147 1 ^3A1 -7.8791383480 2 ^3A1 -7.7899064514 3 ^3A1 -7.7474868969 1 ^1B1 -7.8294065387 2 ^1B1 -7.7415908325 3 ^1B1 -7.6658901981 1 ^3B1 -7.8468302014 2 ^3B1 -7.7495892398 3 ^3B1 -7.6832091060 1 ^1B2 -7.8294065387 2 ^1B2 -7.7415908325 3 ^1B2 -7.6658901981 1 ^3B2 -7.8468302014 2 ^3B2 -7.7495892398 3 ^3B2 -7.6832091060 1 ^1A2 -7.6696202057 2 ^1A2 -7.4217248683 3 ^1A2 -7.2974724635 1 ^3A2 -7.6697439508 2 ^3A2 -7.4300477995 3 ^3A2 -7.3127992888 1 a.u. = 27.21138 eV. 1 a.u. = 219474.62934 cm-1. ******************************************************************************* ******************************************************************************* * * * * * END OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* CPU and wall time for CC : 618.953 108.335 Date and time (Linux) : Wed Oct 9 17:25:53 2019 Host name : nazare078.cluster .-------------------------------------. | End of Coupled Cluster Section (CC) | `-------------------------------------' Total CPU time used in DALTON: 10 minutes 20 seconds Total wall time used in DALTON: 1 minute 48 seconds Date and time (Linux) : Wed Oct 9 17:25:53 2019 Host name : nazare078.cluster