************************************************************************ *************** 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 17:24:13 2019 Host name : nazare077.cluster * Work memory size : 6400000000 = 47.684 gigabytes. * Directories for basis set searches: 1) /home/CEISAM/jacquemin-d/TITOU/LIH/TZ 2) /home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis Compilation information ----------------------- Who compiled | blondel-a Host | jaws.cluster System | Linux-3.10.0-862.9.1.el7.x86_64 CMake generator | Unix Makefiles Processor | x86_64 64-bit integers | ON MPI | OFF Fortran compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/ifort Fortran compiler version | ifort (IFORT) 18.0.3 20180410 C compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/icc C compiler version | icc (ICC) 18.0.3 20180410 C++ compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/icpc C++ compiler version | icpc (ICC) 18.0.3 20180410 Static linking | ON Last Git revision | 9303ffee678b31bc7478a34c517e03bc6fdd0083 Git branch | master Configuration time | 2018-07-26 15:11:23.544354 Content of the .dal input file ---------------------------------- **DALTON INPUT .RUN WAVE FUNCTIONS **INTEGRALS .DIPLEN .DEROVL .DERHAM **WAVE FUNCTIONS .CC *CC INP .CC2 .CCSD .CC3 *CCEXCI .NCCEXCI 3 3 3 3 3 3 3 3 **END OF DALTON INPUT Content of the .mol file ---------------------------- BASIS cc-pVTZ CO/Scan Dalton Run w/o symmetry AtomTypes=2 Charge=0 Cartesian Charge=3.0 Atoms=1 Li 0.0000000 0.0000000000 0.000 Charge=1.0 Atoms=1 H 0.00000000 0.0000000000 3.000 ******************************************************************* *********** 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 -0.37681195 Isotope 1 1 : 0.00000000 0.00000000 2.62318805 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 -0.3768119464 H : 4 x 0.0000000000 5 y 0.0000000000 6 z 2.6231880536 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 : 1.587532 0.000000 Max interatomic separation is 1.5875 Angstrom ( 3.0000 Bohr) between atoms 2 and 1, "H " and "Li ". Min HX interatomic separation is 1.5875 Angstrom ( 3.0000 Bohr) Bond distances (Angstrom): -------------------------- atom 1 atom 2 distance ------ ------ -------- bond distance: H Li 1.587532 Principal moments of inertia (u*A**2) and principal axes -------------------------------------------------------- IA 0.000000 0.000000 0.000000 1.000000 IB 2.220946 0.000000 1.000000 0.000000 IC 2.220946 1.000000 0.000000 0.000000 Rotational constants -------------------- @ The molecule is linear. B = 227551.20 MHz ( 7.590291 cm-1) @ Nuclear repulsion energy : 1.000000000000 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 1.49275221 3.79419743 12.65608032 Threshold for neglecting two-electron integrals: 1.00D-12 HERMIT - Number of two-electron integrals written: 190386 ( 23.4% ) HERMIT - Megabytes written: 2.185 Time used in TWOINT is 0.30 seconds Total CPU time used in HERMIT: 0.32 seconds Total wall time used in HERMIT: 0.06 seconds .----------------------------------. | End of Integral Section (HERMIT) | `----------------------------------' .--------------------------------------------. | Starting in Wave Function Section (SIRIUS) | `--------------------------------------------' NCCEXCI for singlet: 3 3 3 3 NCCEXCI for triplet: 3 3 3 3 *** Output from Huckel module : Using EWMO model: T Using EHT model: F Number of Huckel orbitals each symmetry: 4 1 1 0 EWMO - Energy Weighted Maximum Overlap - is a Huckel type method, which normally is better than Extended Huckel Theory. Reference: Linderberg and Ohrn, Propagators in Quantum Chemistry (Wiley, 1973) Huckel EWMO eigenvalues for symmetry : 1 -2.483663 -0.580636 -0.169554 -0.070147 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 17:24:13 2019 Host name : nazare077.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 ) CPU time used in FORMSUP is 0.10 seconds WALL time used in FORMSUP is 0.01 seconds @ 1 -7.93916417739 7.14D-01 -7.94D+00 2 0 0 0 Virial theorem: -V/T = 1.963196 @ MULPOP Li 0.65; H -0.65; 1 Level shift: doubly occupied orbital energies shifted by -2.00D-01 ----------------------------------------------------------------------------- @ 2 -7.98325828004 1.53D-01 -4.41D-02 2 0 0 0 Virial theorem: -V/T = 1.993591 @ MULPOP Li 0.46; H -0.46; 2 Level shift: doubly occupied orbital energies shifted by -5.00D-02 ----------------------------------------------------------------------------- @ 3 -7.98663508434 2.31D-02 -3.38D-03 2 0 0 0 Virial theorem: -V/T = 1.999029 @ MULPOP Li 0.36; H -0.36; 3 Level shift: doubly occupied orbital energies shifted by -1.25D-02 ----------------------------------------------------------------------------- @ 4 -7.98675076659 3.11D-03 -1.16D-04 2 0 0 0 Virial theorem: -V/T = 1.999451 @ MULPOP Li 0.33; H -0.33; ----------------------------------------------------------------------------- @ 5 -7.98675427998 5.36D-04 -3.51D-06 2 0 0 0 Virial theorem: -V/T = 1.999395 @ MULPOP Li 0.33; H -0.33; ----------------------------------------------------------------------------- @ 6 -7.98675442136 1.40D-04 -1.41D-07 2 0 0 0 Virial theorem: -V/T = 1.999386 @ MULPOP Li 0.33; H -0.33; ----------------------------------------------------------------------------- @ 7 -7.98675443309 3.20D-05 -1.17D-08 2 0 0 0 Virial theorem: -V/T = 1.999383 @ MULPOP Li 0.33; H -0.33; ----------------------------------------------------------------------------- @ 8 -7.98675443373 1.96D-06 -6.41D-10 2 0 0 0 Virial theorem: -V/T = 1.999382 @ MULPOP Li 0.33; H -0.33; ----------------------------------------------------------------------------- @ 9 -7.98675443373 2.57D-07 -1.50D-12 2 0 0 0 @ *** DIIS converged in 9 iterations ! @ Converged SCF energy, gradient: -7.986754433728 2.57D-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 -2.44478320 -0.30178834 -0.00085042 0.07258291 0.10338076 0.19065724 0.22874267 0.29881914 0.38622173 0.41760932 0.57687779 0.72172722 0.77800061 0.82937165 0.91976246 1.07983173 1.34819947 1.63088714 2.63008642 3.69225064 3.88497160 4.63060285 2 B1 0.03435673 0.12177214 0.23391355 0.36979332 0.72035283 0.75415133 0.75427461 0.94443487 1.33832658 3.75683335 4.38338320 3 B2 0.03435673 0.12177214 0.23391355 0.36979332 0.72035283 0.75415133 0.75427461 0.94443487 1.33832658 3.75683335 4.38338320 4 A2 0.22874267 0.72172722 0.77800061 3.69225064 E(LUMO) : -0.00085042 au (symmetry 1) - E(HOMO) : -0.30178834 au (symmetry 1) ------------------------------------------ gap : 0.30093792 au --- Writing SIRIFC interface file CPU and wall time for SCF : 0.194 0.025 .-----------------------------------. | --- Final results from SIRIUS --- | `-----------------------------------' @ Spin multiplicity: 1 @ Spatial symmetry: 1 ( irrep A1 in C2v ) @ Total charge of molecule: 0 @ Final HF energy: -7.986754433728 @ Nuclear repulsion: 1.000000000000 @ Electronic energy: -8.986754433728 @ Final gradient norm: 0.000000257389 Date and time (Linux) : Wed Oct 9 17:24:13 2019 Host name : nazare077.cluster INFO: Sorry, plot of MOs with Molden is only implemented for spherical GTOs File label for MO orbitals: 9Oct19 FOCKDIIS (Only coefficients > 0.0100 are printed.) Molecular orbitals for symmetry species 1 (A1 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 Li :s 0.9963 -0.0069 0.0252 0.0039 -0.0679 -0.0525 -0.0000 2 Li :s -0.0141 0.6644 -0.2262 -0.1468 -0.9989 -0.6331 -0.0000 3 Li :s -0.0039 -0.0947 0.3913 0.2401 -1.2196 -0.6020 0.0000 4 Li :s 0.0079 -0.2377 -1.0034 -0.4566 3.0492 0.9512 0.0000 5 Li :pz -0.0963 0.6300 0.3685 0.0989 0.4027 0.2377 0.0000 6 Li :pz 0.0467 -0.2445 -0.0766 1.1531 0.4148 -1.2958 0.0000 7 Li :pz 0.0376 -0.2251 0.3551 -1.4524 -0.3721 0.4166 -0.0000 8 Li :dxx 0.0023 -0.0118 -0.0221 0.0085 0.0714 0.0807 0.1192 9 Li :dyy 0.0023 -0.0118 -0.0221 0.0085 0.0714 0.0807 -0.1192 10 Li :dzz -0.0054 0.0113 -0.0178 -0.0417 0.1020 -0.0495 -0.0000 11 Li :dxx 0.0005 -0.0133 0.0673 -0.0312 -0.2616 -0.3420 -0.5805 12 Li :dyy 0.0005 -0.0133 0.0673 -0.0312 -0.2616 -0.3420 0.5805 13 Li :dzz 0.0004 -0.0043 0.0202 0.1317 -0.3595 0.3675 0.0000 14 Li :fxxz 0.0029 -0.0053 0.0027 -0.0360 -0.0077 0.0545 0.0236 15 Li :fyyz 0.0029 -0.0053 0.0027 -0.0360 -0.0077 0.0545 -0.0236 16 Li :fzzz 0.0002 -0.0001 0.0013 -0.0355 -0.0012 0.0446 0.0000 17 H :s -0.0037 0.7128 0.1170 0.1888 -0.0736 0.3143 0.0000 18 H :s 0.0231 -0.0731 -0.0056 0.0097 0.0513 -0.2359 0.0000 19 H :s 0.0063 0.0443 0.0435 -0.1709 -0.1709 0.3649 -0.0000 21 H :pz -0.0083 -0.0104 -0.0015 -0.0290 0.0444 -0.0429 0.0000 24 H :dzz -0.0003 0.0015 0.0001 0.0006 -0.0046 0.0159 -0.0000 Orbital 8 9 10 11 12 1 Li :s -0.0081 0.1420 0.0738 0.0855 0.0000 2 Li :s 0.2077 -0.1746 -0.4334 -0.0549 0.0000 3 Li :s 2.2241 1.9512 -1.8230 1.1978 0.0000 4 Li :s 0.0059 -1.6307 -1.0768 -0.1347 -0.0000 5 Li :pz -1.4194 2.1116 -2.7950 -0.3378 0.0000 6 Li :pz 4.9083 -0.1664 0.4626 1.6235 0.0000 7 Li :pz -0.3512 -0.7410 0.8549 -0.0178 -0.0000 8 Li :dxx 0.0727 -0.1549 -0.1528 -0.3425 0.6178 9 Li :dyy 0.0727 -0.1549 -0.1528 -0.3425 -0.6178 10 Li :dzz -0.1248 -0.4118 -0.1406 0.4177 -0.0000 11 Li :dxx -0.3630 0.3963 0.6134 0.2543 -0.3989 12 Li :dyy -0.3630 0.3963 0.6134 0.2543 0.3989 13 Li :dzz 1.2821 1.4405 -0.4439 0.1358 0.0000 14 Li :fxxz -0.0895 0.1237 -0.1386 -0.0402 -0.2681 15 Li :fyyz -0.0895 0.1237 -0.1386 -0.0402 0.2681 16 Li :fzzz -0.0708 0.0975 -0.1666 -0.0206 -0.0000 17 H :s -0.4330 -0.3189 0.2581 -0.0009 -0.0000 18 H :s 0.5829 0.4911 -0.6674 1.2976 0.0000 19 H :s -4.3533 -3.0095 4.2764 -2.9355 -0.0000 20 H :pz 0.0004 0.0013 0.0309 -0.0254 -0.0000 21 H :pz 0.0008 -0.0829 -0.1009 0.2374 -0.0000 22 H :dxx -0.0184 -0.0182 0.0351 -0.0544 0.0026 23 H :dyy -0.0184 -0.0182 0.0351 -0.0544 -0.0026 24 H :dzz -0.0196 -0.0090 0.0257 -0.0637 -0.0000 Molecular orbitals for symmetry species 2 (B1 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 Li :px 0.3572 0.3365 0.3474 -3.6467 -0.2385 0.0000 -0.1508 2 Li :px -0.4394 1.5770 -0.0009 4.0889 0.2487 -0.0000 0.1540 3 Li :px 0.9768 -1.2858 -0.2028 0.6305 0.0558 -0.0000 0.0378 4 Li :dxz 0.0185 0.0065 -0.2275 0.1117 -1.0925 0.0000 -0.8735 5 Li :dxz -0.0983 -0.1818 1.1338 -0.0167 0.7657 0.0000 0.5327 6 Li :fxxx 0.0152 -0.0551 0.0049 -0.1947 -0.1145 -0.2041 0.1163 7 Li :fxyy 0.0152 -0.0551 0.0049 -0.1947 -0.1145 0.6124 0.1163 8 Li :fxzz 0.0162 -0.0527 -0.0290 -0.2070 0.4231 0.0000 -0.4960 9 H :px 0.0002 0.0014 0.0101 -0.0014 0.0123 0.0000 -0.0068 10 H :px 0.0070 0.0140 -0.0006 -0.0005 -0.1391 -0.0000 -0.0336 11 H :dxz 0.0006 -0.0004 -0.0077 0.0011 0.0084 -0.0000 -0.0340 Orbital 8 9 10 1 Li :px -5.8754 -0.7161 -0.6457 2 Li :px 1.5939 0.4619 0.4139 3 Li :px 2.6773 0.2562 0.2247 4 Li :dxz 0.0192 -0.8194 -0.3197 5 Li :dxz 0.0110 -0.0377 0.1734 6 Li :fxxx 0.4312 0.0628 0.0226 7 Li :fxyy 0.4312 0.0628 0.0226 8 Li :fxzz 0.4451 -0.5979 -0.0905 9 H :px 0.0040 -0.1309 0.3778 10 H :px -0.0398 1.6861 -0.0077 11 H :dxz 0.0079 -0.0040 -0.9792 Molecular orbitals for symmetry species 3 (B2 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 Li :py 0.3572 0.3365 0.3474 -3.6467 -0.2385 0.0000 -0.1508 2 Li :py -0.4394 1.5770 -0.0009 4.0889 0.2487 -0.0000 0.1540 3 Li :py 0.9768 -1.2858 -0.2028 0.6305 0.0558 0.0000 0.0378 4 Li :dyz 0.0185 0.0065 -0.2275 0.1117 -1.0925 0.0000 -0.8735 5 Li :dyz -0.0983 -0.1818 1.1338 -0.0167 0.7657 0.0000 0.5327 6 Li :fxxy 0.0152 -0.0551 0.0049 -0.1947 -0.1145 0.6124 0.1163 7 Li :fyyy 0.0152 -0.0551 0.0049 -0.1947 -0.1145 -0.2041 0.1163 8 Li :fyzz 0.0162 -0.0527 -0.0290 -0.2070 0.4231 0.0000 -0.4960 9 H :py 0.0002 0.0014 0.0101 -0.0014 0.0123 0.0000 -0.0068 10 H :py 0.0070 0.0140 -0.0006 -0.0005 -0.1391 -0.0000 -0.0336 11 H :dyz 0.0006 -0.0004 -0.0077 0.0011 0.0084 -0.0000 -0.0340 Orbital 8 9 10 1 Li :py -5.8754 -0.7161 -0.6457 2 Li :py 1.5939 0.4619 0.4139 3 Li :py 2.6773 0.2562 0.2247 4 Li :dyz 0.0192 -0.8194 -0.3197 5 Li :dyz 0.0110 -0.0377 0.1734 6 Li :fxxy 0.4312 0.0628 0.0226 7 Li :fyyy 0.4312 0.0628 0.0226 8 Li :fyzz 0.4451 -0.5979 -0.0905 9 H :py 0.0040 -0.1309 0.3778 10 H :py -0.0398 1.6861 -0.0077 11 H :dyz 0.0079 -0.0040 -0.9792 Molecular orbitals for symmetry species 4 (A2 ) ------------------------------------------------ Orbital 1 2 3 4 1 Li :dxy -0.2384 -1.2357 -0.7718 -0.0850 2 Li :dxy 1.1611 0.7977 0.4417 0.0118 3 Li :fxyz -0.0472 0.5361 -0.8444 -0.1561 4 H :dxy 0.0012 -0.0053 0.0063 1.0162 Total CPU time used in SIRIUS : 0.26 seconds Total wall time used in SIRIUS : 0.03 seconds Date and time (Linux) : Wed Oct 9 17:24:13 2019 Host name : nazare077.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 : -8.0292126291932515 Iter. 1: Coupled cluster CC2 energy : -8.0292090570223991 Iter. 2: Coupled cluster CC2 energy : -8.0293533922877991 Iter. 3: Coupled cluster CC2 energy : -8.0293586443152876 Iter. 4: Coupled cluster CC2 energy : -8.0293549933342376 Iter. 5: Coupled cluster CC2 energy : -8.0293561828000151 Iter. 6: Coupled cluster CC2 energy : -8.0293562604268285 Iter. 7: Coupled cluster CC2 energy : -8.0293562199519304 Iter. 8: Coupled cluster CC2 energy : -8.0293562221840951 CC2 energy converged to within 0.10D-07 is -8.029356222184 Final 2-norm of the CC vector function: 3.87957341D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -7.9867544337 Total MP2 energy: -8.0292126292 Total CC2 energy: -8.0293562222 +--------------------------------------------+ ! 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 0.1414530591 3.8491335392 2 0.2398377440 6.5263169997 3 0.2573378128 7.0025180955 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -7.887903163072644 @@ 1 2 -7.789518478195878 @@ 1 3 -7.772018409396076 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.8491 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.8282 % Double Excitation Contribution : 4.1718 % ||T1||/||T2|| : 4.7927 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 | | 0.910970 | | 1 1 | 2 2 | 24 | | 0.206671 | | 1 1 | 3 2 | 25 | | 0.269130 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 2 | 23 23 | 276 | 0.091217 | | 1 1 1 1 | 2 1 2 2 | 24 23 | 299 | 0.110588 | | 1 1 1 1 | 4 1 2 2 | 26 23 | 348 | 0.077843 | | 1 1 1 1 | 6 1 2 2 | 28 23 | 401 | -0.047976 | | 1 1 1 1 | 9 1 2 2 | 31 23 | 488 | 0.071378 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9895 Printed all single excitations greater than 0.195784 Printed all double excitations greater than 0.040850 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.5263 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.4425 % Double Excitation Contribution : 3.5575 % ||T1||/||T2|| : 5.2067 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 | | 0.861900 | | 1 1 | 3 2 | 25 | | -0.457040 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 24 23 | 299 | 0.056080 | | 1 1 1 1 | 2 2 2 2 | 24 24 | 300 | 0.090806 | | 1 1 1 1 | 3 2 2 2 | 25 24 | 324 | -0.073543 | | 1 1 1 1 | 4 2 2 2 | 26 24 | 349 | 0.052668 | | 1 1 1 1 | 6 2 2 2 | 28 24 | 402 | -0.052161 | | 1 1 1 1 | 9 2 2 2 | 31 24 | 489 | 0.059351 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9887 Printed all single excitations greater than 0.196410 Printed all double excitations greater than 0.037723 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.0025 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.7479 % Double Excitation Contribution : 4.2521 % ||T1||/||T2|| : 4.7453 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 | | -0.345938 | | 1 1 | 2 2 | 24 | | 0.398550 | | 1 1 | 3 2 | 25 | | 0.807401 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 2 | 23 23 | 276 | -0.042107 | | 1 1 1 1 | 3 1 2 2 | 25 23 | 323 | 0.097730 | | 1 1 1 1 | 2 2 2 2 | 24 24 | 300 | 0.045464 | | 1 1 1 1 | 3 2 2 2 | 25 24 | 324 | 0.081138 | | 1 1 1 1 | 4 2 2 2 | 26 24 | 349 | 0.042467 | | 1 1 1 1 | 4 3 2 2 | 26 25 | 350 | 0.069367 | | 1 1 1 1 | 6 3 2 2 | 28 25 | 403 | -0.049751 | | 1 1 1 1 | 9 3 2 2 | 31 25 | 490 | 0.068437 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9819 Printed all single excitations greater than 0.195702 Printed all double excitations greater than 0.041241 -------------------------- 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 0.1224827246 3.3329244777 2 0.2145792075 5.8389972586 3 0.2545230499 6.9259245006 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -7.906873497599951 @@ 1 2 -7.814777014691286 @@ 1 3 -7.774833172304079 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.3329 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4740 % Double Excitation Contribution (+/-): 0.0049 % / 0.5211 % ||T1||/||T2|| : 13.7523 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 | | 0.864942 | | 1 1 | 2 2 | 24 | | 0.359618 | | 1 1 | 4 2 | 26 | | 0.235006 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 24 23 | (-) 299 | 0.029240 | | 1 1 1 1 | 4 1 2 2 | 26 23 | (-) 348 | 0.031276 | | 1 1 1 1 | 6 1 2 2 | 28 23 | (-) 401 | -0.020503 | | 1 1 1 1 | 9 1 2 2 | 31 23 | (-) 488 | 0.035444 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9676 Printed all single excitations greater than 0.199473 Printed all double excitations greater than 0.014505 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.8390 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3177 % Double Excitation Contribution (+/-): 0.0019 % / 0.6804 % ||T1||/||T2|| : 12.0649 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 | | -0.279914 | | 1 1 | 2 2 | 24 | | 0.772755 | | 1 1 | 3 2 | 25 | | -0.477742 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 24 23 | (-) 299 | -0.047427 | | 1 1 1 1 | 3 1 2 2 | 25 23 | (-) 323 | 0.020079 | | 1 1 1 1 | 4 1 2 2 | 26 23 | (-) 348 | -0.019767 | | 1 1 1 1 | 4 2 2 2 | 26 24 | (-) 349 | 0.018513 | | 1 1 1 1 | 6 2 2 2 | 28 24 | (-) 402 | -0.019105 | | 1 1 1 1 | 9 2 2 2 | 31 24 | (-) 489 | 0.028981 | | 1 1 1 1 | 9 3 2 2 | 31 25 | (-) 490 | -0.017560 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9532 Printed all single excitations greater than 0.199317 Printed all double excitations greater than 0.016520 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 6.9259 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9816 % Double Excitation Contribution (+/-): 0.0031 % / 1.0153 % ||T1||/||T2|| : 9.8587 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 | | -0.393293 | | 1 1 | 2 2 | 24 | | 0.290421 | | 1 1 | 3 2 | 25 | | 0.785860 | | 1 1 | 4 2 | 26 | | 0.317913 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 24 23 | (-) 299 | -0.045497 | | 1 1 1 1 | 3 1 2 2 | 25 23 | (-) 323 | -0.028727 | | 1 1 1 1 | 4 1 2 2 | 26 23 | (-) 348 | -0.029161 | | 1 1 1 1 | 3 2 2 2 | 25 24 | (-) 324 | -0.042657 | | 1 1 1 1 | 4 3 2 2 | 26 25 | (-) 350 | 0.033282 | | 1 1 1 1 | 6 3 2 2 | 28 25 | (-) 403 | -0.021070 | | 1 1 1 1 | 9 3 2 2 | 31 25 | (-) 490 | 0.031707 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9827 Printed all single excitations greater than 0.198979 Printed all double excitations greater than 0.020183 ******************************************************************************* -------------------------- 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 0.1776579198 4.8343179129 2 0.2626637965 7.1474454850 3 0.3416947039 9.2979858708 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -7.851698302410989 @@ 2 2 -7.766692425668388 @@ 2 3 -7.687661518268698 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.8343 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.2364 % Double Excitation Contribution : 4.7636 % ||T1||/||T2|| : 4.4713 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 | | 0.837151 | | 2 1 | 2 2 | 13 | | 0.475353 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 2 1 2 | 1 24 | 507 | 0.088507 | | 2 1 1 1 | 2 2 1 2 | 2 24 | 508 | 0.093846 | | 2 1 1 1 | 4 2 1 2 | 4 24 | 510 | 0.078531 | | 2 1 1 1 | 6 2 1 2 | 6 24 | 512 | -0.048664 | | 2 1 1 1 | 9 2 1 2 | 9 24 | 515 | 0.070392 | | 2 1 1 1 | 1 4 1 2 | 1 26 | 551 | 0.052759 | | 2 1 1 1 | 2 4 1 2 | 2 26 | 552 | 0.045554 | | 2 1 1 1 | 4 4 1 2 | 4 26 | 554 | 0.054154 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9822 Printed all single excitations greater than 0.195178 Printed all double excitations greater than 0.043651 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.1474 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.5084 % Double Excitation Contribution : 4.4916 % ||T1||/||T2|| : 4.6113 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 | | -0.495568 | | 2 1 | 2 2 | 13 | | 0.818157 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 2 1 2 | 1 24 | 507 | -0.050733 | | 2 1 1 1 | 2 2 1 2 | 2 24 | 508 | -0.067494 | | 2 1 1 1 | 1 4 1 2 | 1 26 | 551 | 0.078846 | | 2 1 1 1 | 2 4 1 2 | 2 26 | 552 | 0.083870 | | 2 1 1 1 | 4 4 1 2 | 4 26 | 554 | 0.076966 | | 2 1 1 1 | 6 4 1 2 | 6 26 | 556 | -0.044774 | | 2 1 1 1 | 9 4 1 2 | 9 26 | 559 | 0.073274 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9740 Printed all single excitations greater than 0.195457 Printed all double excitations greater than 0.042387 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.2980 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.1025 % Double Excitation Contribution : 3.8975 % ||T1||/||T2|| : 4.9656 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 | | 0.966703 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 6 1 2 | 1 28 | 595 | 0.066925 | | 2 1 1 1 | 2 6 1 2 | 2 28 | 596 | 0.085435 | | 2 1 1 1 | 4 6 1 2 | 4 28 | 598 | 0.070803 | | 2 1 1 1 | 6 6 1 2 | 6 28 | 600 | -0.066966 | | 2 1 1 1 | 9 6 1 2 | 9 28 | 603 | 0.075254 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9805 Printed all single excitations greater than 0.196064 Printed all double excitations greater than 0.039484 ******************************************************************************* -------------------------- 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 0.1615723672 4.3966077605 2 0.2559936899 6.9659426517 3 0.3177970397 8.6476973471 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -7.867783855022578 @@ 2 2 -7.773362532264547 @@ 2 3 -7.711559182519685 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.3966 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3911 % Double Excitation Contribution (+/-): 0.0037 % / 0.6052 % ||T1||/||T2|| : 12.7758 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 | | 0.772951 | | 2 1 | 2 2 | 13 | | 0.545230 | | 2 1 | 3 2 | 14 | | 0.277634 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 2 1 2 | 1 24 | (-) 507 | -0.028194 | | 2 1 1 1 | 2 2 1 2 | 2 24 | (-) 508 | -0.034308 | | 2 1 1 1 | 4 2 1 2 | 4 24 | (-) 510 | -0.026101 | | 2 1 1 1 | 6 2 1 2 | 6 24 | (-) 512 | 0.020284 | | 2 1 1 1 | 9 2 1 2 | 9 24 | (-) 515 | -0.029456 | | 2 1 1 1 | 2 4 1 2 | 2 26 | (-) 552 | -0.016274 | | 2 1 1 1 | 9 4 1 2 | 9 26 | (-) 559 | -0.018411 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9881 Printed all single excitations greater than 0.199390 Printed all double excitations greater than 0.015607 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.9659 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9934 % Double Excitation Contribution (+/-): 0.0030 % / 1.0036 % ||T1||/||T2|| : 9.9169 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 | | -0.615402 | | 2 1 | 2 2 | 13 | | 0.722188 | | 2 1 | 3 2 | 14 | | 0.221956 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 2 1 2 | 1 24 | (-) 507 | 0.033159 | | 2 1 1 1 | 2 2 1 2 | 2 24 | (-) 508 | 0.040143 | | 2 1 1 1 | 4 2 1 2 | 4 24 | (-) 510 | 0.028244 | | 2 1 1 1 | 6 2 1 2 | 6 24 | (-) 512 | -0.022410 | | 2 1 1 1 | 9 2 1 2 | 9 24 | (-) 515 | 0.028016 | | 2 1 1 1 | 1 4 1 2 | 1 26 | (-) 551 | -0.030298 | | 2 1 1 1 | 2 4 1 2 | 2 26 | (-) 552 | -0.034878 | | 2 1 1 1 | 4 4 1 2 | 4 26 | (-) 554 | -0.024794 | | 2 1 1 1 | 9 4 1 2 | 9 26 | (-) 559 | -0.026440 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9787 Printed all single excitations greater than 0.198991 Printed all double excitations greater than 0.020066 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.6477 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2437 % Double Excitation Contribution (+/-): 0.0031 % / 0.7532 % ||T1||/||T2|| : 11.4554 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 | | -0.343359 | | 2 1 | 3 2 | 14 | | 0.918980 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 4 1 2 | 2 26 | (-) 552 | 0.021884 | | 2 1 1 1 | 4 4 1 2 | 4 26 | (-) 554 | 0.019773 | | 2 1 1 1 | 9 4 1 2 | 9 26 | (-) 559 | 0.017712 | | 2 1 1 1 | 1 6 1 2 | 1 28 | (-) 595 | -0.035703 | | 2 1 1 1 | 2 6 1 2 | 2 28 | (-) 596 | -0.037035 | | 2 1 1 1 | 4 6 1 2 | 4 28 | (-) 598 | -0.029150 | | 2 1 1 1 | 9 6 1 2 | 9 28 | (-) 603 | -0.031288 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9839 Printed all single excitations greater than 0.199242 Printed all double excitations greater than 0.017393 ******************************************************************************* -------------------------- 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 0.1776579198 4.8343179129 2 0.2626637965 7.1474454850 3 0.3416947039 9.2979858708 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -7.851698302410988 @@ 3 2 -7.766692425668388 @@ 3 3 -7.687661518268698 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.8343 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.2364 % Double Excitation Contribution : 4.7636 % ||T1||/||T2|| : 4.4713 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 | | 0.837151 | | 3 1 | 2 2 | 13 | | 0.475353 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 2 1 2 | 1 24 | 507 | 0.088507 | | 3 1 1 1 | 2 2 1 2 | 2 24 | 508 | 0.093846 | | 3 1 1 1 | 4 2 1 2 | 4 24 | 510 | 0.078531 | | 3 1 1 1 | 6 2 1 2 | 6 24 | 512 | -0.048664 | | 3 1 1 1 | 9 2 1 2 | 9 24 | 515 | 0.070392 | | 3 1 1 1 | 1 4 1 2 | 1 26 | 551 | 0.052759 | | 3 1 1 1 | 2 4 1 2 | 2 26 | 552 | 0.045554 | | 3 1 1 1 | 4 4 1 2 | 4 26 | 554 | 0.054154 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9822 Printed all single excitations greater than 0.195178 Printed all double excitations greater than 0.043651 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.1474 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.5084 % Double Excitation Contribution : 4.4916 % ||T1||/||T2|| : 4.6113 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 | | -0.495568 | | 3 1 | 2 2 | 13 | | 0.818157 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 2 1 2 | 1 24 | 507 | -0.050733 | | 3 1 1 1 | 2 2 1 2 | 2 24 | 508 | -0.067494 | | 3 1 1 1 | 1 4 1 2 | 1 26 | 551 | 0.078846 | | 3 1 1 1 | 2 4 1 2 | 2 26 | 552 | 0.083870 | | 3 1 1 1 | 4 4 1 2 | 4 26 | 554 | 0.076966 | | 3 1 1 1 | 6 4 1 2 | 6 26 | 556 | -0.044774 | | 3 1 1 1 | 9 4 1 2 | 9 26 | 559 | 0.073274 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9740 Printed all single excitations greater than 0.195457 Printed all double excitations greater than 0.042387 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.2980 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.1025 % Double Excitation Contribution : 3.8975 % ||T1||/||T2|| : 4.9656 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 | | 0.966703 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 6 1 2 | 1 28 | 595 | 0.066925 | | 3 1 1 1 | 2 6 1 2 | 2 28 | 596 | 0.085435 | | 3 1 1 1 | 4 6 1 2 | 4 28 | 598 | 0.070803 | | 3 1 1 1 | 6 6 1 2 | 6 28 | 600 | -0.066966 | | 3 1 1 1 | 9 6 1 2 | 9 28 | 603 | 0.075254 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9805 Printed all single excitations greater than 0.196064 Printed all double excitations greater than 0.039484 ******************************************************************************* -------------------------- 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 0.1615723672 4.3966077605 2 0.2559936899 6.9659426517 3 0.3177970397 8.6476973471 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -7.867783855022579 @@ 3 2 -7.773362532264547 @@ 3 3 -7.711559182519686 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.3966 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3911 % Double Excitation Contribution (+/-): 0.0037 % / 0.6052 % ||T1||/||T2|| : 12.7758 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 | | 0.772951 | | 3 1 | 2 2 | 13 | | 0.545230 | | 3 1 | 3 2 | 14 | | 0.277634 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 2 1 2 | 1 24 | (-) 507 | -0.028194 | | 3 1 1 1 | 2 2 1 2 | 2 24 | (-) 508 | -0.034308 | | 3 1 1 1 | 4 2 1 2 | 4 24 | (-) 510 | -0.026101 | | 3 1 1 1 | 6 2 1 2 | 6 24 | (-) 512 | 0.020284 | | 3 1 1 1 | 9 2 1 2 | 9 24 | (-) 515 | -0.029456 | | 3 1 1 1 | 2 4 1 2 | 2 26 | (-) 552 | -0.016274 | | 3 1 1 1 | 9 4 1 2 | 9 26 | (-) 559 | -0.018411 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9881 Printed all single excitations greater than 0.199390 Printed all double excitations greater than 0.015607 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.9659 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9934 % Double Excitation Contribution (+/-): 0.0030 % / 1.0036 % ||T1||/||T2|| : 9.9169 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 | | -0.615402 | | 3 1 | 2 2 | 13 | | 0.722188 | | 3 1 | 3 2 | 14 | | 0.221956 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 2 1 2 | 1 24 | (-) 507 | 0.033159 | | 3 1 1 1 | 2 2 1 2 | 2 24 | (-) 508 | 0.040143 | | 3 1 1 1 | 4 2 1 2 | 4 24 | (-) 510 | 0.028244 | | 3 1 1 1 | 6 2 1 2 | 6 24 | (-) 512 | -0.022410 | | 3 1 1 1 | 9 2 1 2 | 9 24 | (-) 515 | 0.028016 | | 3 1 1 1 | 1 4 1 2 | 1 26 | (-) 551 | -0.030298 | | 3 1 1 1 | 2 4 1 2 | 2 26 | (-) 552 | -0.034878 | | 3 1 1 1 | 4 4 1 2 | 4 26 | (-) 554 | -0.024794 | | 3 1 1 1 | 9 4 1 2 | 9 26 | (-) 559 | -0.026440 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9787 Printed all single excitations greater than 0.198991 Printed all double excitations greater than 0.020066 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.6477 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2437 % Double Excitation Contribution (+/-): 0.0031 % / 0.7532 % ||T1||/||T2|| : 11.4554 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 | | -0.343359 | | 3 1 | 3 2 | 14 | | 0.918980 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 4 1 2 | 2 26 | (-) 552 | 0.021884 | | 3 1 1 1 | 4 4 1 2 | 4 26 | (-) 554 | 0.019773 | | 3 1 1 1 | 9 4 1 2 | 9 26 | (-) 559 | 0.017712 | | 3 1 1 1 | 1 6 1 2 | 1 28 | (-) 595 | -0.035703 | | 3 1 1 1 | 2 6 1 2 | 2 28 | (-) 596 | -0.037035 | | 3 1 1 1 | 4 6 1 2 | 4 28 | (-) 598 | -0.029150 | | 3 1 1 1 | 9 6 1 2 | 9 28 | (-) 603 | -0.031288 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9839 Printed all single excitations greater than 0.199242 Printed all double excitations greater than 0.017393 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 844 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 5 Start vector guessed from diagonal ... selected element no.262 Start vector guessed from diagonal ... selected element no.284 SYMMETRY CLASS NR. 4 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3366083626 9.1595794842 2 0.6725590793 18.3012635102 3 0.7584195082 20.6376446294 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -7.692747859539148 @@ 4 2 -7.356797142905044 @@ 4 3 -7.270936714005706 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.1596 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.3565 % Double Excitation Contribution : 4.6435 % ||T1||/||T2|| : 4.5316 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 | | 0.973547 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 3 3 2 2 | 7 25 | 683 | 0.092057 | | 4 1 1 1 | 4 3 2 2 | 8 25 | 684 | 0.098397 | | 4 1 1 1 | 2 4 1 2 | 2 26 | 686 | 0.091415 | | 4 1 1 1 | 4 4 1 2 | 4 26 | 688 | -0.052838 | | 4 1 1 1 | 3 4 2 2 | 7 26 | 691 | 0.078082 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9916 Printed all single excitations greater than 0.195301 Printed all double excitations greater than 0.043098 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.3013 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0756 % Double Excitation Contribution : 99.9244 % ||T1||/||T2|| : 0.0275 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 | | 0.027209 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 2 2 | 12 12 | 254 | 0.999519 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9999 Printed all single excitations greater than 0.005499 Printed all double excitations greater than 0.199924 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 20.6376 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 7.3758 % Double Excitation Contribution : 92.6242 % ||T1||/||T2|| : 0.2822 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 | | 0.054458 | | 4 1 | 2 2 | 6 | | 0.199325 | | 4 1 | 3 2 | 7 | | 0.176239 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 2 2 | 13 12 | 255 | 0.677878 | | 3 2 1 1 | 1 2 2 2 | 12 13 | 276 | 0.677889 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9964 Printed all single excitations greater than 0.054317 Printed all double excitations greater than 0.192483 ******************************************************************************* -------------------------- 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 0.3373820666 9.1806330400 2 0.6722901446 18.2939454241 3 0.7593792237 20.6637598184 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -7.691974155576751 @@ 4 2 -7.357066077629247 @@ 4 3 -7.269976998438226 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.1806 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1828 % Double Excitation Contribution (+/-): 0.0028 % / 0.8144 % ||T1||/||T2|| : 11.0170 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 | | 0.992149 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 3 3 2 2 | 7 25 | (-) 683 | -0.039105 | | 4 1 1 1 | 4 3 2 2 | 8 25 | (-) 684 | -0.044640 | | 4 1 1 1 | 2 4 1 2 | 2 26 | (-) 686 | -0.037073 | | 4 1 1 1 | 4 4 1 2 | 4 26 | (-) 688 | 0.026480 | | 4 1 1 1 | 3 4 2 2 | 7 26 | (-) 691 | -0.039304 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9957 Printed all single excitations greater than 0.199181 Printed all double excitations greater than 0.018079 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.2939 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 : 20.6638 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 4.6691 % Double Excitation Contribution (+/-): 0.0002 % / 95.3307 % ||T1||/||T2|| : 0.2213 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 | | -0.170369 | | 4 1 | 3 2 | 7 | | -0.132660 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 2 2 | 13 12 | (-) 255 | -0.690260 | | 3 2 1 1 | 1 2 2 2 | 12 13 | (-) 276 | 0.690283 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9998 Printed all single excitations greater than 0.043216 Printed all double excitations greater than 0.195275 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 : -8.0293562221840951 Iter. 1: Coupled cluster CCSD energy : -8.0367547500393659 Iter. 2: Coupled cluster CCSD energy : -8.0398413450696875 Iter. 3: Coupled cluster CCSD energy : -8.0398890590405987 Iter. 4: Coupled cluster CCSD energy : -8.0398982441468796 Iter. 5: Coupled cluster CCSD energy : -8.0399140772606632 Iter. 6: Coupled cluster CCSD energy : -8.0399194262128777 Iter. 7: Coupled cluster CCSD energy : -8.0399198673358825 Iter. 8: Coupled cluster CCSD energy : -8.0399200149574188 Iter. 9: Coupled cluster CCSD energy : -8.0399199147832512 Iter. 10: Coupled cluster CCSD energy : -8.0399198680597070 Iter. 11: Coupled cluster CCSD energy : -8.0399198580179529 Iter. 12: Coupled cluster CCSD energy : -8.0399198708050790 Iter. 13: Coupled cluster CCSD energy : -8.0399198749627026 CCSD energy converged to within 0.10D-07 is -8.039919874963 Final 2-norm of the CC vector function: 9.73402558D-08 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -7.9867544337 Total RSTAR energy: -8.0293562222 Total CCSD energy: -8.0399198750 +--------------------------------------------+ ! 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 0.1328262880 3.6143871560 2 0.2321247894 6.3164368281 3 0.2515428314 6.8448286300 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -7.907093586959353 @@ 1 2 -7.807795085598198 @@ 1 3 -7.788377043581418 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.6144 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.7131 % Double Excitation Contribution : 9.2869 % ||T1||/||T2|| : 3.1254 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 | | 0.881098 | | 1 1 | 2 2 | 24 | | 0.213372 | | 1 1 | 3 2 | 25 | | 0.265794 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 2 | 23 23 | 276 | 0.106567 | | 1 1 1 1 | 2 1 2 2 | 24 23 | 299 | 0.149406 | | 1 1 1 1 | 4 1 2 2 | 26 23 | 348 | 0.127598 | | 1 1 1 1 | 6 1 2 2 | 28 23 | 401 | -0.085252 | | 1 1 1 1 | 9 1 2 2 | 31 23 | 488 | 0.130145 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9832 Printed all single excitations greater than 0.190487 Printed all double excitations greater than 0.060949 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.3164 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.8343 % Double Excitation Contribution : 8.1657 % ||T1||/||T2|| : 3.3536 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 | | 0.830113 | | 1 1 | 3 2 | 25 | | -0.462798 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 24 23 | 299 | 0.082211 | | 1 1 1 1 | 2 2 2 2 | 24 24 | 300 | 0.118361 | | 1 1 1 1 | 3 2 2 2 | 25 24 | 324 | -0.086297 | | 1 1 1 1 | 4 2 2 2 | 26 24 | 349 | 0.090773 | | 1 1 1 1 | 6 2 2 2 | 28 24 | 402 | -0.091875 | | 1 1 1 1 | 9 2 2 2 | 31 24 | 489 | 0.111607 | | 1 1 1 1 | 9 3 2 2 | 31 25 | 490 | -0.065856 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9823 Printed all single excitations greater than 0.191660 Printed all double excitations greater than 0.057151 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 6.8448 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.7575 % Double Excitation Contribution : 8.2425 % ||T1||/||T2|| : 3.3365 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 | | -0.355536 | | 1 1 | 2 2 | 24 | | 0.400933 | | 1 1 | 3 2 | 25 | | 0.776100 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 2 2 | 25 23 | 323 | 0.104104 | | 1 1 1 1 | 3 2 2 2 | 25 24 | 324 | 0.103753 | | 1 1 1 1 | 4 2 2 2 | 26 24 | 349 | 0.066722 | | 1 1 1 1 | 9 2 2 2 | 31 24 | 489 | 0.062262 | | 1 1 1 1 | 4 3 2 2 | 26 25 | 350 | 0.100254 | | 1 1 1 1 | 6 3 2 2 | 28 25 | 403 | -0.075424 | | 1 1 1 1 | 9 3 2 2 | 31 25 | 490 | 0.116887 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9741 Printed all single excitations greater than 0.191580 Printed all double excitations greater than 0.057420 -------------------------- 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 0.1192982991 3.2462718522 2 0.2115363667 5.7561973479 3 0.2490732331 6.7776274418 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -7.920621575871261 @@ 1 2 -7.828383508289811 @@ 1 3 -7.790846641879658 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.2463 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6890 % Double Excitation Contribution (+/-): 0.0070 % / 1.3039 % ||T1||/||T2|| : 8.6764 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 | | 0.871248 | | 1 1 | 2 2 | 24 | | 0.338768 | | 1 1 | 3 2 | 25 | | 0.212951 | | 1 1 | 4 2 | 26 | | 0.217646 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 24 23 | (-) 299 | 0.040573 | | 1 1 1 1 | 4 1 2 2 | 26 23 | (-) 348 | 0.045320 | | 1 1 1 1 | 6 1 2 2 | 28 23 | (-) 401 | -0.034973 | | 1 1 1 1 | 9 1 2 2 | 31 23 | (-) 488 | 0.060205 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9875 Printed all single excitations greater than 0.198685 Printed all double excitations greater than 0.022900 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.7562 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4333 % Double Excitation Contribution (+/-): 0.0022 % / 1.5645 % ||T1||/||T2|| : 7.9265 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 | | -0.224480 | | 1 1 | 2 2 | 24 | | 0.784735 | | 1 1 | 3 2 | 25 | | -0.482713 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 24 23 | (-) 299 | -0.060965 | | 1 1 1 1 | 3 1 2 2 | 25 23 | (-) 323 | 0.029649 | | 1 1 1 1 | 4 2 2 2 | 26 24 | (-) 349 | 0.033145 | | 1 1 1 1 | 6 2 2 2 | 28 24 | (-) 402 | -0.028145 | | 1 1 1 1 | 9 2 2 2 | 31 24 | (-) 489 | 0.048307 | | 1 1 1 1 | 4 3 2 2 | 26 25 | (-) 350 | -0.026704 | | 1 1 1 1 | 9 3 2 2 | 31 25 | (-) 490 | -0.032685 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9538 Printed all single excitations greater than 0.198427 Printed all double excitations greater than 0.025033 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 6.7776 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8444 % Double Excitation Contribution (+/-): 0.0040 % / 2.1515 % ||T1||/||T2|| : 6.7373 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 | | -0.395946 | | 1 1 | 2 2 | 24 | | 0.318998 | | 1 1 | 3 2 | 25 | | 0.779916 | | 1 1 | 4 2 | 26 | | 0.288774 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 24 23 | (-) 299 | -0.050253 | | 1 1 1 1 | 3 1 2 2 | 25 23 | (-) 323 | -0.040602 | | 1 1 1 1 | 4 1 2 2 | 26 23 | (-) 348 | -0.039694 | | 1 1 1 1 | 9 1 2 2 | 31 23 | (-) 488 | -0.033585 | | 1 1 1 1 | 3 2 2 2 | 25 24 | (-) 324 | -0.056580 | | 1 1 1 1 | 4 3 2 2 | 26 25 | (-) 350 | 0.050878 | | 1 1 1 1 | 6 3 2 2 | 28 25 | (-) 403 | -0.036802 | | 1 1 1 1 | 9 3 2 2 | 31 25 | (-) 490 | 0.056645 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9836 Printed all single excitations greater than 0.197833 Printed all double excitations greater than 0.029364 ******************************************************************************* -------------------------- 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 0.1692769260 4.6062594716 2 0.2560995071 6.9688220827 3 0.3328361517 9.0569324032 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -7.870642948951769 @@ 2 2 -7.783820367898575 @@ 2 3 -7.707083723249781 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.6063 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.3336 % Double Excitation Contribution : 9.6664 % ||T1||/||T2|| : 3.0570 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 | | 0.803872 | | 2 1 | 2 2 | 13 | | 0.477983 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 2 1 2 | 1 24 | 507 | 0.102463 | | 2 1 1 1 | 2 2 1 2 | 2 24 | 508 | 0.118315 | | 2 1 1 1 | 4 2 1 2 | 4 24 | 510 | 0.108765 | | 2 1 1 1 | 6 2 1 2 | 6 24 | 512 | -0.080208 | | 2 1 1 1 | 9 2 1 2 | 9 24 | 515 | 0.121309 | | 2 1 1 1 | 1 4 1 2 | 1 26 | 551 | 0.067571 | | 2 1 1 1 | 2 4 1 2 | 2 26 | 552 | 0.070913 | | 2 1 1 1 | 4 4 1 2 | 4 26 | 554 | 0.076598 | | 2 1 1 1 | 9 4 1 2 | 9 26 | 559 | 0.075554 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9764 Printed all single excitations greater than 0.190088 Printed all double excitations greater than 0.062182 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.9688 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.1363 % Double Excitation Contribution : 8.8637 % ||T1||/||T2|| : 3.2066 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 | | -0.507376 | | 2 1 | 2 2 | 13 | | 0.783170 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 2 1 2 | 2 24 | 508 | -0.076597 | | 2 1 1 1 | 9 2 1 2 | 9 24 | 515 | -0.071651 | | 2 1 1 1 | 1 4 1 2 | 1 26 | 551 | 0.097810 | | 2 1 1 1 | 2 4 1 2 | 2 26 | 552 | 0.108853 | | 2 1 1 1 | 4 4 1 2 | 4 26 | 554 | 0.109606 | | 2 1 1 1 | 6 4 1 2 | 6 26 | 556 | -0.073690 | | 2 1 1 1 | 9 4 1 2 | 9 26 | 559 | 0.119562 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9669 Printed all single excitations greater than 0.190931 Printed all double excitations greater than 0.059544 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.0569 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.0245 % Double Excitation Contribution : 8.9755 % ||T1||/||T2|| : 3.1846 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 | | 0.937165 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 6 1 2 | 1 28 | 595 | 0.102331 | | 2 1 1 1 | 2 6 1 2 | 2 28 | 596 | 0.133833 | | 2 1 1 1 | 4 6 1 2 | 4 28 | 598 | 0.116955 | | 2 1 1 1 | 6 6 1 2 | 6 28 | 600 | -0.107495 | | 2 1 1 1 | 9 6 1 2 | 9 28 | 603 | 0.137485 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9751 Printed all single excitations greater than 0.190814 Printed all double excitations greater than 0.059918 ******************************************************************************* -------------------------- 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 0.1557967785 4.2394459993 2 0.2505958111 6.8190588981 3 0.3117930829 8.4843213727 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -7.884123096429661 @@ 2 2 -7.789324063831851 @@ 2 3 -7.728126792067733 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.2394 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2151 % Double Excitation Contribution (+/-): 0.0056 % / 1.7792 % ||T1||/||T2|| : 7.4180 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 | | 0.770451 | | 2 1 | 2 2 | 13 | | 0.545271 | | 2 1 | 3 2 | 14 | | 0.264438 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 2 1 2 | 1 24 | (-) 507 | -0.042347 | | 2 1 1 1 | 2 2 1 2 | 2 24 | (-) 508 | -0.050864 | | 2 1 1 1 | 4 2 1 2 | 4 24 | (-) 510 | -0.044749 | | 2 1 1 1 | 6 2 1 2 | 6 24 | (-) 512 | 0.035022 | | 2 1 1 1 | 9 2 1 2 | 9 24 | (-) 515 | -0.053648 | | 2 1 1 1 | 1 4 1 2 | 1 26 | (-) 551 | -0.027556 | | 2 1 1 1 | 2 4 1 2 | 2 26 | (-) 552 | -0.031829 | | 2 1 1 1 | 4 4 1 2 | 4 26 | (-) 554 | -0.030776 | | 2 1 1 1 | 9 4 1 2 | 9 26 | (-) 559 | -0.035610 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9876 Printed all single excitations greater than 0.198207 Printed all double excitations greater than 0.026720 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.8191 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8630 % Double Excitation Contribution (+/-): 0.0042 % / 2.1328 % ||T1||/||T2|| : 6.7672 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 | | -0.608630 | | 2 1 | 2 2 | 13 | | 0.724671 | | 2 1 | 3 2 | 14 | | 0.203463 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 2 1 2 | 1 24 | (-) 507 | 0.037182 | | 2 1 1 1 | 2 2 1 2 | 2 24 | (-) 508 | 0.046188 | | 2 1 1 1 | 4 2 1 2 | 4 24 | (-) 510 | 0.038432 | | 2 1 1 1 | 6 2 1 2 | 6 24 | (-) 512 | -0.033578 | | 2 1 1 1 | 9 2 1 2 | 9 24 | (-) 515 | 0.047337 | | 2 1 1 1 | 1 4 1 2 | 1 26 | (-) 551 | -0.041449 | | 2 1 1 1 | 2 4 1 2 | 2 26 | (-) 552 | -0.049122 | | 2 1 1 1 | 4 4 1 2 | 4 26 | (-) 554 | -0.042226 | | 2 1 1 1 | 6 4 1 2 | 6 26 | (-) 556 | 0.032393 | | 2 1 1 1 | 9 4 1 2 | 9 26 | (-) 559 | -0.049173 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9771 Printed all single excitations greater than 0.197851 Printed all double excitations greater than 0.029237 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.4843 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0614 % Double Excitation Contribution (+/-): 0.0038 % / 1.9348 % ||T1||/||T2|| : 7.1121 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 | | -0.310620 | | 2 1 | 3 2 | 14 | | 0.924599 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 9 4 1 2 | 9 26 | (-) 559 | 0.029948 | | 2 1 1 1 | 1 6 1 2 | 1 28 | (-) 595 | -0.054439 | | 2 1 1 1 | 2 6 1 2 | 2 28 | (-) 596 | -0.058456 | | 2 1 1 1 | 4 6 1 2 | 4 28 | (-) 598 | -0.049555 | | 2 1 1 1 | 6 6 1 2 | 6 28 | (-) 600 | 0.034058 | | 2 1 1 1 | 9 6 1 2 | 9 28 | (-) 603 | -0.057897 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9827 Printed all single excitations greater than 0.198052 Printed all double excitations greater than 0.027847 ******************************************************************************* -------------------------- 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 0.1692769260 4.6062594716 2 0.2560995071 6.9688220827 3 0.3328361517 9.0569324032 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -7.870642948951768 @@ 3 2 -7.783820367898578 @@ 3 3 -7.707083723249781 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.6063 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.3336 % Double Excitation Contribution : 9.6664 % ||T1||/||T2|| : 3.0570 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 | | 0.803872 | | 3 1 | 2 2 | 13 | | 0.477983 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 2 1 2 | 1 24 | 507 | 0.102463 | | 3 1 1 1 | 2 2 1 2 | 2 24 | 508 | 0.118315 | | 3 1 1 1 | 4 2 1 2 | 4 24 | 510 | 0.108765 | | 3 1 1 1 | 6 2 1 2 | 6 24 | 512 | -0.080208 | | 3 1 1 1 | 9 2 1 2 | 9 24 | 515 | 0.121309 | | 3 1 1 1 | 1 4 1 2 | 1 26 | 551 | 0.067571 | | 3 1 1 1 | 2 4 1 2 | 2 26 | 552 | 0.070913 | | 3 1 1 1 | 4 4 1 2 | 4 26 | 554 | 0.076598 | | 3 1 1 1 | 9 4 1 2 | 9 26 | 559 | 0.075554 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9764 Printed all single excitations greater than 0.190088 Printed all double excitations greater than 0.062182 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.9688 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.1363 % Double Excitation Contribution : 8.8637 % ||T1||/||T2|| : 3.2066 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 | | -0.507376 | | 3 1 | 2 2 | 13 | | 0.783170 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 2 1 2 | 2 24 | 508 | -0.076597 | | 3 1 1 1 | 9 2 1 2 | 9 24 | 515 | -0.071651 | | 3 1 1 1 | 1 4 1 2 | 1 26 | 551 | 0.097810 | | 3 1 1 1 | 2 4 1 2 | 2 26 | 552 | 0.108853 | | 3 1 1 1 | 4 4 1 2 | 4 26 | 554 | 0.109606 | | 3 1 1 1 | 6 4 1 2 | 6 26 | 556 | -0.073690 | | 3 1 1 1 | 9 4 1 2 | 9 26 | 559 | 0.119562 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9669 Printed all single excitations greater than 0.190931 Printed all double excitations greater than 0.059544 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.0569 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.0245 % Double Excitation Contribution : 8.9755 % ||T1||/||T2|| : 3.1846 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 | | 0.937165 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 6 1 2 | 1 28 | 595 | 0.102331 | | 3 1 1 1 | 2 6 1 2 | 2 28 | 596 | 0.133833 | | 3 1 1 1 | 4 6 1 2 | 4 28 | 598 | 0.116955 | | 3 1 1 1 | 6 6 1 2 | 6 28 | 600 | -0.107495 | | 3 1 1 1 | 9 6 1 2 | 9 28 | 603 | 0.137485 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9751 Printed all single excitations greater than 0.190814 Printed all double excitations greater than 0.059918 ******************************************************************************* -------------------------- 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 0.1557967785 4.2394459993 2 0.2505958111 6.8190588981 3 0.3117930829 8.4843213727 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -7.884123096429661 @@ 3 2 -7.789324063831854 @@ 3 3 -7.728126792067732 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.2394 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2151 % Double Excitation Contribution (+/-): 0.0056 % / 1.7792 % ||T1||/||T2|| : 7.4180 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 | | 0.770451 | | 3 1 | 2 2 | 13 | | 0.545271 | | 3 1 | 3 2 | 14 | | 0.264438 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 2 1 2 | 1 24 | (-) 507 | -0.042347 | | 3 1 1 1 | 2 2 1 2 | 2 24 | (-) 508 | -0.050864 | | 3 1 1 1 | 4 2 1 2 | 4 24 | (-) 510 | -0.044749 | | 3 1 1 1 | 6 2 1 2 | 6 24 | (-) 512 | 0.035022 | | 3 1 1 1 | 9 2 1 2 | 9 24 | (-) 515 | -0.053648 | | 3 1 1 1 | 1 4 1 2 | 1 26 | (-) 551 | -0.027556 | | 3 1 1 1 | 2 4 1 2 | 2 26 | (-) 552 | -0.031829 | | 3 1 1 1 | 4 4 1 2 | 4 26 | (-) 554 | -0.030776 | | 3 1 1 1 | 9 4 1 2 | 9 26 | (-) 559 | -0.035610 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9876 Printed all single excitations greater than 0.198207 Printed all double excitations greater than 0.026720 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.8191 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8630 % Double Excitation Contribution (+/-): 0.0042 % / 2.1328 % ||T1||/||T2|| : 6.7672 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 | | -0.608630 | | 3 1 | 2 2 | 13 | | 0.724671 | | 3 1 | 3 2 | 14 | | 0.203463 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 2 1 2 | 1 24 | (-) 507 | 0.037182 | | 3 1 1 1 | 2 2 1 2 | 2 24 | (-) 508 | 0.046188 | | 3 1 1 1 | 4 2 1 2 | 4 24 | (-) 510 | 0.038432 | | 3 1 1 1 | 6 2 1 2 | 6 24 | (-) 512 | -0.033578 | | 3 1 1 1 | 9 2 1 2 | 9 24 | (-) 515 | 0.047337 | | 3 1 1 1 | 1 4 1 2 | 1 26 | (-) 551 | -0.041449 | | 3 1 1 1 | 2 4 1 2 | 2 26 | (-) 552 | -0.049122 | | 3 1 1 1 | 4 4 1 2 | 4 26 | (-) 554 | -0.042226 | | 3 1 1 1 | 6 4 1 2 | 6 26 | (-) 556 | 0.032393 | | 3 1 1 1 | 9 4 1 2 | 9 26 | (-) 559 | -0.049173 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9771 Printed all single excitations greater than 0.197851 Printed all double excitations greater than 0.029237 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.4843 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0614 % Double Excitation Contribution (+/-): 0.0038 % / 1.9348 % ||T1||/||T2|| : 7.1121 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 | | -0.310620 | | 3 1 | 3 2 | 14 | | 0.924599 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 9 4 1 2 | 9 26 | (-) 559 | 0.029948 | | 3 1 1 1 | 1 6 1 2 | 1 28 | (-) 595 | -0.054439 | | 3 1 1 1 | 2 6 1 2 | 2 28 | (-) 596 | -0.058456 | | 3 1 1 1 | 4 6 1 2 | 4 28 | (-) 598 | -0.049555 | | 3 1 1 1 | 6 6 1 2 | 6 28 | (-) 600 | 0.034058 | | 3 1 1 1 | 9 6 1 2 | 9 28 | (-) 603 | -0.057897 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9827 Printed all single excitations greater than 0.198052 Printed all double excitations greater than 0.027847 ******************************************************************************* -------------------------- 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 0.3289368762 8.9508277181 2 0.5705285755 15.5248722706 3 0.6896568347 18.7665171027 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -7.710982998800911 @@ 4 2 -7.469391299466713 @@ 4 3 -7.350263040240236 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.9508 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.7279 % Double Excitation Contribution : 9.2721 % ||T1||/||T2|| : 3.1281 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 | | 0.949305 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 3 3 2 2 | 7 25 | 683 | 0.114569 | | 4 1 1 1 | 4 3 2 2 | 8 25 | 684 | 0.133971 | | 4 1 1 1 | 2 4 1 2 | 2 26 | 686 | 0.123620 | | 4 1 1 1 | 4 4 1 2 | 4 26 | 688 | -0.091652 | | 4 1 1 1 | 3 4 2 2 | 7 26 | 691 | 0.139513 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9876 Printed all single excitations greater than 0.190502 Printed all double excitations greater than 0.060900 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.5249 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.2685 % Double Excitation Contribution : 98.7315 % ||T1||/||T2|| : 0.1134 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 | | -0.029376 | | 4 1 | 3 2 | 7 | | -0.107970 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 2 2 | 12 12 | 254 | -0.400780 | | 3 2 1 1 | 2 1 2 2 | 13 12 | 255 | -0.373022 | | 3 2 1 1 | 3 1 2 2 | 14 12 | 256 | -0.292585 | | 3 2 1 1 | 1 2 2 2 | 12 13 | 276 | -0.373023 | | 3 2 1 1 | 2 2 2 2 | 13 13 | 277 | -0.290676 | | 3 2 1 1 | 3 2 2 2 | 14 13 | 278 | -0.242957 | | 3 2 1 1 | 1 3 2 2 | 12 14 | 298 | -0.292585 | | 3 2 1 1 | 2 3 2 2 | 13 14 | 299 | -0.242957 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9084 Printed all single excitations greater than 0.022526 Printed all double excitations greater than 0.198727 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 18.7665 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 3.5251 % Double Excitation Contribution : 96.4749 % ||T1||/||T2|| : 0.1912 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 | | -0.057902 | | 4 1 | 3 2 | 7 | | -0.176941 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 2 2 | 12 12 | 254 | 0.521270 | | 3 2 1 1 | 2 2 2 2 | 13 13 | 277 | -0.510224 | | 3 2 1 1 | 3 2 2 2 | 14 13 | 278 | -0.303555 | | 3 2 1 1 | 2 3 2 2 | 13 14 | 299 | -0.303551 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.8666 Printed all single excitations greater than 0.037550 Printed all double excitations greater than 0.196443 ******************************************************************************* -------------------------- 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 0.3287728552 8.9463644810 2 0.5632538906 15.3269180239 3 0.6714662615 18.2715264247 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -7.711147019750003 @@ 4 2 -7.476665984399204 @@ 4 3 -7.368453613501386 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.9464 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7748 % Double Excitation Contribution (+/-): 0.0035 % / 2.2217 % ||T1||/||T2|| : 6.6288 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 | | 0.985101 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 3 3 2 2 | 7 25 | (-) 683 | -0.058372 | | 4 1 1 1 | 4 3 2 2 | 8 25 | (-) 684 | -0.068551 | | 4 1 1 1 | 2 4 1 2 | 2 26 | (-) 686 | -0.062341 | | 4 1 1 1 | 4 4 1 2 | 4 26 | (-) 688 | 0.047088 | | 4 1 1 1 | 3 4 2 2 | 7 26 | (-) 691 | -0.072201 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9949 Printed all single excitations greater than 0.197762 Printed all double excitations greater than 0.029834 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.3269 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0000 % Double Excitation Contribution (+/-): 0.0073 % / 99.9927 % ||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 | -0.403635 | | 3 2 1 1 | 2 1 2 2 | 13 12 | (-) 255 | -0.377521 | | 3 2 1 1 | 3 1 2 2 | 14 12 | (-) 256 | -0.305559 | | 3 2 1 1 | 1 2 2 2 | 12 13 | (-) 276 | -0.377521 | | 3 2 1 1 | 2 2 2 2 | 13 13 | (-) 277 | -0.303373 | | 3 2 1 1 | 3 2 2 2 | 14 13 | (-) 278 | -0.260245 | | 3 2 1 1 | 1 3 2 2 | 12 14 | (-) 298 | -0.305559 | | 3 2 1 1 | 2 3 2 2 | 13 14 | (-) 299 | -0.260245 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9285 Printed all single excitations greater than 0.001000 Printed all double excitations greater than 0.200000 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 18.2715 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.5651 % Double Excitation Contribution (+/-): 0.0044 % / 99.4305 % ||T1||/||T2|| : 0.0754 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 | | 0.016636 | | 4 1 | 2 2 | 6 | | -0.052391 | | 4 1 | 3 2 | 7 | | -0.051264 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 2 2 | 13 12 | (-) 255 | -0.518705 | | 3 2 1 1 | 3 1 2 2 | 14 12 | (-) 256 | -0.364555 | | 3 2 1 1 | 4 1 2 2 | 15 12 | (-) 257 | 0.225234 | | 3 2 1 1 | 1 2 2 2 | 12 13 | (-) 276 | 0.518705 | | 3 2 1 1 | 1 3 2 2 | 12 14 | (-) 298 | 0.364555 | | 3 2 1 1 | 1 4 2 2 | 12 15 | (-) 320 | -0.225234 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9545 Printed all single excitations greater than 0.015034 Printed all double excitations greater than 0.199434 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 : -8.0399198749627026 Iter. 1: Coupled cluster CC3 energy : -8.0399868466609519 Iter. 2: Coupled cluster CC3 energy : -8.0399995650927281 Iter. 3: Coupled cluster CC3 energy : -8.0400051525569847 Iter. 4: Coupled cluster CC3 energy : -8.0400065623858072 Iter. 5: Coupled cluster CC3 energy : -8.0400064624986101 Iter. 6: Coupled cluster CC3 energy : -8.0400063432482334 Iter. 7: Coupled cluster CC3 energy : -8.0400063644732871 Iter. 8: Coupled cluster CC3 energy : -8.0400063817907874 Iter. 9: Coupled cluster CC3 energy : -8.0400063834238029 CC3 energy converged to within 0.10D-07 is -8.040006383424 Final 2-norm of the CC vector function: 1.41357845D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -7.9867544337 Total RSTAR energy: -8.0399198750 Total CC3 energy: -8.0400063834 +--------------------------------------------+ ! 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= 0.251543 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1325687626 3.6073795342 2 0.2321154218 6.3161819225 3 0.2514416703 6.8420758976 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -7.907437620793465 @@ 1 2 -7.807890961665977 @@ 1 3 -7.788564713099264 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.6074 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.5646 % Double Excitation Contribution : 9.4354 % ||T1||/||T2|| : 3.0981 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 | | 0.879981 | | 1 1 | 2 2 | 24 | | 0.213791 | | 1 1 | 3 2 | 25 | | 0.266201 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 2 | 23 23 | 276 | 0.107664 | | 1 1 1 1 | 2 1 2 2 | 24 23 | 299 | 0.150741 | | 1 1 1 1 | 4 1 2 2 | 26 23 | 348 | 0.128638 | | 1 1 1 1 | 6 1 2 2 | 28 23 | 401 | -0.085870 | | 1 1 1 1 | 9 1 2 2 | 31 23 | 488 | 0.130698 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9830 Printed all single excitations greater than 0.190331 Printed all double excitations greater than 0.061434 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.3162 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.7742 % Double Excitation Contribution : 8.2258 % ||T1||/||T2|| : 3.3402 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 | | 0.829763 | | 1 1 | 3 2 | 25 | | -0.462731 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 24 23 | 299 | 0.082844 | | 1 1 1 1 | 2 2 2 2 | 24 24 | 300 | 0.118961 | | 1 1 1 1 | 3 2 2 2 | 25 24 | 324 | -0.086374 | | 1 1 1 1 | 4 2 2 2 | 26 24 | 349 | 0.091230 | | 1 1 1 1 | 6 2 2 2 | 28 24 | 402 | -0.092198 | | 1 1 1 1 | 9 2 2 2 | 31 24 | 489 | 0.111876 | | 1 1 1 1 | 9 3 2 2 | 31 25 | 490 | -0.066043 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9822 Printed all single excitations greater than 0.191598 Printed all double excitations greater than 0.057361 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 6.8421 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.6575 % Double Excitation Contribution : 8.3425 % ||T1||/||T2|| : 3.3146 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 | | -0.356722 | | 1 1 | 2 2 | 24 | | 0.399632 | | 1 1 | 3 2 | 25 | | 0.775562 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 2 2 | 25 23 | 323 | 0.104966 | | 1 1 1 1 | 3 2 2 2 | 25 24 | 324 | 0.104727 | | 1 1 1 1 | 4 2 2 2 | 26 24 | 349 | 0.067211 | | 1 1 1 1 | 9 2 2 2 | 31 24 | 489 | 0.062456 | | 1 1 1 1 | 4 3 2 2 | 26 25 | 350 | 0.101070 | | 1 1 1 1 | 6 3 2 2 | 28 25 | 403 | -0.075815 | | 1 1 1 1 | 9 3 2 2 | 31 25 | 490 | 0.117412 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9740 Printed all single excitations greater than 0.191476 Printed all double excitations greater than 0.057767 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= 0.251442 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.132569 3.607380 2 0.232115 6.316182 3 0.251442 6.842076 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 -7.788564710243302 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.6074 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.5646 % Double Excitation Contribution : 9.4354 % ||T1||/||T2|| : 3.0981 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 | | 0.879981 | | 1 1 | 2 2 | 24 | | 0.213791 | | 1 1 | 3 2 | 25 | | 0.266201 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 2 | 23 23 | 276 | 0.107664 | | 1 1 1 1 | 2 1 2 2 | 24 23 | 299 | 0.150741 | | 1 1 1 1 | 4 1 2 2 | 26 23 | 348 | 0.128638 | | 1 1 1 1 | 6 1 2 2 | 28 23 | 401 | -0.085870 | | 1 1 1 1 | 9 1 2 2 | 31 23 | 488 | 0.130698 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9830 Printed all single excitations greater than 0.190331 Printed all double excitations greater than 0.061434 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.3162 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.7742 % Double Excitation Contribution : 8.2258 % ||T1||/||T2|| : 3.3402 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 | | 0.829763 | | 1 1 | 3 2 | 25 | | -0.462731 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 24 23 | 299 | 0.082844 | | 1 1 1 1 | 2 2 2 2 | 24 24 | 300 | 0.118961 | | 1 1 1 1 | 3 2 2 2 | 25 24 | 324 | -0.086374 | | 1 1 1 1 | 4 2 2 2 | 26 24 | 349 | 0.091230 | | 1 1 1 1 | 6 2 2 2 | 28 24 | 402 | -0.092198 | | 1 1 1 1 | 9 2 2 2 | 31 24 | 489 | 0.111876 | | 1 1 1 1 | 9 3 2 2 | 31 25 | 490 | -0.066043 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9822 Printed all single excitations greater than 0.191598 Printed all double excitations greater than 0.057361 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 6.8421 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.6575 % Double Excitation Contribution : 8.3425 % ||T1||/||T2|| : 3.3146 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 | | -0.356722 | | 1 1 | 2 2 | 24 | | 0.399632 | | 1 1 | 3 2 | 25 | | 0.775562 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 2 2 | 25 23 | 323 | 0.104966 | | 1 1 1 1 | 3 2 2 2 | 25 24 | 324 | 0.104727 | | 1 1 1 1 | 4 2 2 2 | 26 24 | 349 | 0.067211 | | 1 1 1 1 | 9 2 2 2 | 31 24 | 489 | 0.062456 | | 1 1 1 1 | 4 3 2 2 | 26 25 | 350 | 0.101070 | | 1 1 1 1 | 6 3 2 2 | 28 25 | 403 | -0.075815 | | 1 1 1 1 | 9 3 2 2 | 31 25 | 490 | 0.117412 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9740 Printed all single excitations greater than 0.191476 Printed all double excitations greater than 0.057767 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= 0.232115 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.132570 3.607407 2 0.232116 6.316185 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 -7.807890853619837 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.6074 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.5646 % Double Excitation Contribution : 9.4354 % ||T1||/||T2|| : 3.0981 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 | | 0.879981 | | 1 1 | 2 2 | 24 | | 0.213791 | | 1 1 | 3 2 | 25 | | 0.266202 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 2 | 23 23 | 276 | 0.107664 | | 1 1 1 1 | 2 1 2 2 | 24 23 | 299 | 0.150741 | | 1 1 1 1 | 4 1 2 2 | 26 23 | 348 | 0.128638 | | 1 1 1 1 | 6 1 2 2 | 28 23 | 401 | -0.085870 | | 1 1 1 1 | 9 1 2 2 | 31 23 | 488 | 0.130698 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9830 Printed all single excitations greater than 0.190331 Printed all double excitations greater than 0.061434 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.3162 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.7742 % Double Excitation Contribution : 8.2258 % ||T1||/||T2|| : 3.3402 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 | | 0.829763 | | 1 1 | 3 2 | 25 | | -0.462731 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 24 23 | 299 | 0.082845 | | 1 1 1 1 | 2 2 2 2 | 24 24 | 300 | 0.118961 | | 1 1 1 1 | 3 2 2 2 | 25 24 | 324 | -0.086374 | | 1 1 1 1 | 4 2 2 2 | 26 24 | 349 | 0.091230 | | 1 1 1 1 | 6 2 2 2 | 28 24 | 402 | -0.092199 | | 1 1 1 1 | 9 2 2 2 | 31 24 | 489 | 0.111876 | | 1 1 1 1 | 9 3 2 2 | 31 25 | 490 | -0.066043 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9822 Printed all single excitations greater than 0.191598 Printed all double excitations greater than 0.057361 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.132570 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.132575 3.607544 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 -7.907431564473909 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.6075 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.5646 % Double Excitation Contribution : 9.4354 % ||T1||/||T2|| : 3.0981 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 | | 0.879981 | | 1 1 | 2 2 | 24 | | 0.213791 | | 1 1 | 3 2 | 25 | | 0.266202 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 2 | 23 23 | 276 | 0.107664 | | 1 1 1 1 | 2 1 2 2 | 24 23 | 299 | 0.150741 | | 1 1 1 1 | 4 1 2 2 | 26 23 | 348 | 0.128638 | | 1 1 1 1 | 6 1 2 2 | 28 23 | 401 | -0.085870 | | 1 1 1 1 | 9 1 2 2 | 31 23 | 488 | 0.130698 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9830 Printed all single excitations greater than 0.190331 Printed all double excitations greater than 0.061434 -------------------------- 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= 0.249073 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1192620927 3.2452866267 2 0.2115575574 5.7567739779 3 0.2490242250 6.7762938649 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -7.920744290703320 @@ 1 2 -7.828448825987881 @@ 1 3 -7.790982158394012 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.2453 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6714 % Double Excitation Contribution (+/-): 0.0074 % / 1.3212 % ||T1||/||T2|| : 8.6180 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 | | 0.871172 | | 1 1 | 2 2 | 24 | | 0.338524 | | 1 1 | 3 2 | 25 | | 0.213601 | | 1 1 | 4 2 | 26 | | 0.217278 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 24 23 | (-) 299 | 0.040866 | | 1 1 1 1 | 4 1 2 2 | 26 23 | (-) 348 | 0.045695 | | 1 1 1 1 | 6 1 2 2 | 28 23 | (-) 401 | -0.035118 | | 1 1 1 1 | 9 1 2 2 | 31 23 | (-) 488 | 0.060516 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9874 Printed all single excitations greater than 0.198667 Printed all double excitations greater than 0.023053 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.7568 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4167 % Double Excitation Contribution (+/-): 0.0023 % / 1.5810 % ||T1||/||T2|| : 7.8840 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 | | -0.223358 | | 1 1 | 2 2 | 24 | | 0.784726 | | 1 1 | 3 2 | 25 | | -0.482962 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 24 23 | (-) 299 | -0.061418 | | 1 1 1 1 | 3 1 2 2 | 25 23 | (-) 323 | 0.029915 | | 1 1 1 1 | 4 2 2 2 | 26 24 | (-) 349 | 0.033291 | | 1 1 1 1 | 6 2 2 2 | 28 24 | (-) 402 | -0.028259 | | 1 1 1 1 | 9 2 2 2 | 31 24 | (-) 489 | 0.048418 | | 1 1 1 1 | 4 3 2 2 | 26 25 | (-) 350 | -0.026923 | | 1 1 1 1 | 9 3 2 2 | 31 25 | (-) 490 | -0.032849 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9538 Printed all single excitations greater than 0.198410 Printed all double excitations greater than 0.025166 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 6.7763 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8179 % Double Excitation Contribution (+/-): 0.0043 % / 2.1778 % ||T1||/||T2|| : 6.6953 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 | | -0.396430 | | 1 1 | 2 2 | 24 | | 0.319701 | | 1 1 | 3 2 | 25 | | 0.779745 | | 1 1 | 4 2 | 26 | | 0.287421 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 24 23 | (-) 299 | -0.050636 | | 1 1 1 1 | 3 1 2 2 | 25 23 | (-) 323 | -0.041181 | | 1 1 1 1 | 4 1 2 2 | 26 23 | (-) 348 | -0.039876 | | 1 1 1 1 | 9 1 2 2 | 31 23 | (-) 488 | -0.033677 | | 1 1 1 1 | 3 2 2 2 | 25 24 | (-) 324 | -0.056974 | | 1 1 1 1 | 4 3 2 2 | 26 25 | (-) 350 | 0.051217 | | 1 1 1 1 | 6 3 2 2 | 28 25 | (-) 403 | -0.037017 | | 1 1 1 1 | 9 3 2 2 | 31 25 | (-) 490 | 0.056895 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9836 Printed all single excitations greater than 0.197806 Printed all double excitations greater than 0.029544 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= 0.249024 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.119262 3.245287 2 0.211558 5.756774 3 0.249024 6.776294 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 -7.790982159282432 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.2453 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6714 % Double Excitation Contribution (+/-): 0.0074 % / 1.3212 % ||T1||/||T2|| : 8.6180 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 | | 0.871172 | | 1 1 | 2 2 | 24 | | 0.338524 | | 1 1 | 3 2 | 25 | | 0.213601 | | 1 1 | 4 2 | 26 | | 0.217278 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 24 23 | (-) 299 | 0.040866 | | 1 1 1 1 | 4 1 2 2 | 26 23 | (-) 348 | 0.045695 | | 1 1 1 1 | 6 1 2 2 | 28 23 | (-) 401 | -0.035118 | | 1 1 1 1 | 9 1 2 2 | 31 23 | (-) 488 | 0.060516 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9874 Printed all single excitations greater than 0.198667 Printed all double excitations greater than 0.023053 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.7568 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4167 % Double Excitation Contribution (+/-): 0.0023 % / 1.5810 % ||T1||/||T2|| : 7.8840 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 | | -0.223358 | | 1 1 | 2 2 | 24 | | 0.784726 | | 1 1 | 3 2 | 25 | | -0.482962 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 24 23 | (-) 299 | -0.061418 | | 1 1 1 1 | 3 1 2 2 | 25 23 | (-) 323 | 0.029915 | | 1 1 1 1 | 4 2 2 2 | 26 24 | (-) 349 | 0.033291 | | 1 1 1 1 | 6 2 2 2 | 28 24 | (-) 402 | -0.028259 | | 1 1 1 1 | 9 2 2 2 | 31 24 | (-) 489 | 0.048418 | | 1 1 1 1 | 4 3 2 2 | 26 25 | (-) 350 | -0.026923 | | 1 1 1 1 | 9 3 2 2 | 31 25 | (-) 490 | -0.032849 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9538 Printed all single excitations greater than 0.198410 Printed all double excitations greater than 0.025166 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 6.7763 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8179 % Double Excitation Contribution (+/-): 0.0043 % / 2.1778 % ||T1||/||T2|| : 6.6953 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 | | -0.396430 | | 1 1 | 2 2 | 24 | | 0.319701 | | 1 1 | 3 2 | 25 | | 0.779745 | | 1 1 | 4 2 | 26 | | 0.287421 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 24 23 | (-) 299 | -0.050636 | | 1 1 1 1 | 3 1 2 2 | 25 23 | (-) 323 | -0.041181 | | 1 1 1 1 | 4 1 2 2 | 26 23 | (-) 348 | -0.039876 | | 1 1 1 1 | 9 1 2 2 | 31 23 | (-) 488 | -0.033677 | | 1 1 1 1 | 3 2 2 2 | 25 24 | (-) 324 | -0.056974 | | 1 1 1 1 | 4 3 2 2 | 26 25 | (-) 350 | 0.051217 | | 1 1 1 1 | 6 3 2 2 | 28 25 | (-) 403 | -0.037017 | | 1 1 1 1 | 9 3 2 2 | 31 25 | (-) 490 | 0.056895 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9836 Printed all single excitations greater than 0.197806 Printed all double excitations greater than 0.029544 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= 0.211558 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.119261 3.245270 2 0.211557 5.756757 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 -7.828449436535426 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.2453 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6714 % Double Excitation Contribution (+/-): 0.0074 % / 1.3212 % ||T1||/||T2|| : 8.6180 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 | | 0.871172 | | 1 1 | 2 2 | 24 | | 0.338523 | | 1 1 | 3 2 | 25 | | 0.213602 | | 1 1 | 4 2 | 26 | | 0.217278 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 24 23 | (-) 299 | 0.040866 | | 1 1 1 1 | 4 1 2 2 | 26 23 | (-) 348 | 0.045695 | | 1 1 1 1 | 6 1 2 2 | 28 23 | (-) 401 | -0.035118 | | 1 1 1 1 | 9 1 2 2 | 31 23 | (-) 488 | 0.060516 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9874 Printed all single excitations greater than 0.198667 Printed all double excitations greater than 0.023053 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.7568 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4167 % Double Excitation Contribution (+/-): 0.0023 % / 1.5810 % ||T1||/||T2|| : 7.8841 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 | | -0.223357 | | 1 1 | 2 2 | 24 | | 0.784726 | | 1 1 | 3 2 | 25 | | -0.482962 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 24 23 | (-) 299 | -0.061418 | | 1 1 1 1 | 3 1 2 2 | 25 23 | (-) 323 | 0.029915 | | 1 1 1 1 | 4 2 2 2 | 26 24 | (-) 349 | 0.033291 | | 1 1 1 1 | 6 2 2 2 | 28 24 | (-) 402 | -0.028259 | | 1 1 1 1 | 9 2 2 2 | 31 24 | (-) 489 | 0.048418 | | 1 1 1 1 | 4 3 2 2 | 26 25 | (-) 350 | -0.026923 | | 1 1 1 1 | 9 3 2 2 | 31 25 | (-) 490 | -0.032849 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9538 Printed all single excitations greater than 0.198410 Printed all double excitations greater than 0.025166 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.119261 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.119260 3.245231 Converged root to diff. 0.000001 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -7.920746339743566 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.2452 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6714 % Double Excitation Contribution (+/-): 0.0074 % / 1.3212 % ||T1||/||T2|| : 8.6180 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 | | 0.871172 | | 1 1 | 2 2 | 24 | | 0.338523 | | 1 1 | 3 2 | 25 | | 0.213602 | | 1 1 | 4 2 | 26 | | 0.217278 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 24 23 | (-) 299 | 0.040866 | | 1 1 1 1 | 4 1 2 2 | 26 23 | (-) 348 | 0.045695 | | 1 1 1 1 | 6 1 2 2 | 28 23 | (-) 401 | -0.035118 | | 1 1 1 1 | 9 1 2 2 | 31 23 | (-) 488 | 0.060516 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9874 Printed all single excitations greater than 0.198667 Printed all double excitations greater than 0.023053 ******************************************************************************* -------------------------- 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= 0.332836 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1691519556 4.6028588539 2 0.2560139229 6.9664932196 3 0.3328096347 9.0562108393 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -7.870854427815305 @@ 2 2 -7.783992460507617 @@ 2 3 -7.707196748699824 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.6029 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.2266 % Double Excitation Contribution : 9.7734 % ||T1||/||T2|| : 3.0384 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 | | 0.802844 | | 2 1 | 2 2 | 13 | | 0.478506 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 2 1 2 | 1 24 | 507 | 0.103337 | | 2 1 1 1 | 2 2 1 2 | 2 24 | 508 | 0.118950 | | 2 1 1 1 | 4 2 1 2 | 4 24 | 510 | 0.109342 | | 2 1 1 1 | 6 2 1 2 | 6 24 | 512 | -0.080491 | | 2 1 1 1 | 9 2 1 2 | 9 24 | 515 | 0.121630 | | 2 1 1 1 | 1 4 1 2 | 1 26 | 551 | 0.068377 | | 2 1 1 1 | 2 4 1 2 | 2 26 | 552 | 0.071566 | | 2 1 1 1 | 4 4 1 2 | 4 26 | 554 | 0.077240 | | 2 1 1 1 | 9 4 1 2 | 9 26 | 559 | 0.076017 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9763 Printed all single excitations greater than 0.189975 Printed all double excitations greater than 0.062525 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.9665 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.0427 % Double Excitation Contribution : 8.9573 % ||T1||/||T2|| : 3.1881 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 | | -0.508206 | | 2 1 | 2 2 | 13 | | 0.782003 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 2 1 2 | 2 24 | 508 | -0.077073 | | 2 1 1 1 | 9 2 1 2 | 9 24 | 515 | -0.071950 | | 2 1 1 1 | 1 4 1 2 | 1 26 | 551 | 0.098733 | | 2 1 1 1 | 2 4 1 2 | 2 26 | 552 | 0.109469 | | 2 1 1 1 | 4 4 1 2 | 4 26 | 554 | 0.110246 | | 2 1 1 1 | 6 4 1 2 | 6 26 | 556 | -0.073981 | | 2 1 1 1 | 9 4 1 2 | 9 26 | 559 | 0.119921 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9668 Printed all single excitations greater than 0.190833 Printed all double excitations greater than 0.059857 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.0562 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.9435 % Double Excitation Contribution : 9.0565 % ||T1||/||T2|| : 3.1689 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 | | 0.936796 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 6 1 2 | 1 28 | 595 | 0.103224 | | 2 1 1 1 | 2 6 1 2 | 2 28 | 596 | 0.134596 | | 2 1 1 1 | 4 6 1 2 | 4 28 | 598 | 0.117600 | | 2 1 1 1 | 6 6 1 2 | 6 28 | 600 | -0.107900 | | 2 1 1 1 | 9 6 1 2 | 9 28 | 603 | 0.137892 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9751 Printed all single excitations greater than 0.190729 Printed all double excitations greater than 0.060188 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= 0.332810 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.169152 4.602859 2 0.256014 6.966493 3 0.332810 9.056211 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 -7.707196748234056 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.6029 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.2266 % Double Excitation Contribution : 9.7734 % ||T1||/||T2|| : 3.0384 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 | | 0.802844 | | 2 1 | 2 2 | 13 | | 0.478506 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 2 1 2 | 1 24 | 507 | 0.103337 | | 2 1 1 1 | 2 2 1 2 | 2 24 | 508 | 0.118950 | | 2 1 1 1 | 4 2 1 2 | 4 24 | 510 | 0.109342 | | 2 1 1 1 | 6 2 1 2 | 6 24 | 512 | -0.080491 | | 2 1 1 1 | 9 2 1 2 | 9 24 | 515 | 0.121630 | | 2 1 1 1 | 1 4 1 2 | 1 26 | 551 | 0.068377 | | 2 1 1 1 | 2 4 1 2 | 2 26 | 552 | 0.071566 | | 2 1 1 1 | 4 4 1 2 | 4 26 | 554 | 0.077240 | | 2 1 1 1 | 9 4 1 2 | 9 26 | 559 | 0.076017 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9763 Printed all single excitations greater than 0.189975 Printed all double excitations greater than 0.062525 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.9665 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.0427 % Double Excitation Contribution : 8.9573 % ||T1||/||T2|| : 3.1881 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 | | -0.508206 | | 2 1 | 2 2 | 13 | | 0.782003 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 2 1 2 | 2 24 | 508 | -0.077073 | | 2 1 1 1 | 9 2 1 2 | 9 24 | 515 | -0.071950 | | 2 1 1 1 | 1 4 1 2 | 1 26 | 551 | 0.098733 | | 2 1 1 1 | 2 4 1 2 | 2 26 | 552 | 0.109469 | | 2 1 1 1 | 4 4 1 2 | 4 26 | 554 | 0.110246 | | 2 1 1 1 | 6 4 1 2 | 6 26 | 556 | -0.073981 | | 2 1 1 1 | 9 4 1 2 | 9 26 | 559 | 0.119921 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9668 Printed all single excitations greater than 0.190833 Printed all double excitations greater than 0.059857 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.0562 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.9435 % Double Excitation Contribution : 9.0565 % ||T1||/||T2|| : 3.1689 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 | | 0.936796 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 6 1 2 | 1 28 | 595 | 0.103224 | | 2 1 1 1 | 2 6 1 2 | 2 28 | 596 | 0.134596 | | 2 1 1 1 | 4 6 1 2 | 4 28 | 598 | 0.117600 | | 2 1 1 1 | 6 6 1 2 | 6 28 | 600 | -0.107900 | | 2 1 1 1 | 9 6 1 2 | 9 28 | 603 | 0.137892 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9751 Printed all single excitations greater than 0.190729 Printed all double excitations greater than 0.060188 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= 0.256014 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.169155 4.602937 2 0.256016 6.966553 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 -7.783990264998466 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.6029 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.2266 % Double Excitation Contribution : 9.7734 % ||T1||/||T2|| : 3.0384 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 | | 0.802853 | | 2 1 | 2 2 | 13 | | 0.478492 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 2 1 2 | 1 24 | 507 | 0.103338 | | 2 1 1 1 | 2 2 1 2 | 2 24 | 508 | 0.118951 | | 2 1 1 1 | 4 2 1 2 | 4 24 | 510 | 0.109343 | | 2 1 1 1 | 6 2 1 2 | 6 24 | 512 | -0.080492 | | 2 1 1 1 | 9 2 1 2 | 9 24 | 515 | 0.121631 | | 2 1 1 1 | 1 4 1 2 | 1 26 | 551 | 0.068375 | | 2 1 1 1 | 2 4 1 2 | 2 26 | 552 | 0.071564 | | 2 1 1 1 | 4 4 1 2 | 4 26 | 554 | 0.077238 | | 2 1 1 1 | 9 4 1 2 | 9 26 | 559 | 0.076015 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9763 Printed all single excitations greater than 0.189975 Printed all double excitations greater than 0.062525 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.9666 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.0427 % Double Excitation Contribution : 8.9573 % ||T1||/||T2|| : 3.1881 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 | | -0.508192 | | 2 1 | 2 2 | 13 | | 0.782011 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 2 1 2 | 2 24 | 508 | -0.077071 | | 2 1 1 1 | 9 2 1 2 | 9 24 | 515 | -0.071947 | | 2 1 1 1 | 1 4 1 2 | 1 26 | 551 | 0.098734 | | 2 1 1 1 | 2 4 1 2 | 2 26 | 552 | 0.109471 | | 2 1 1 1 | 4 4 1 2 | 4 26 | 554 | 0.110247 | | 2 1 1 1 | 6 4 1 2 | 6 26 | 556 | -0.073982 | | 2 1 1 1 | 9 4 1 2 | 9 26 | 559 | 0.119922 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9668 Printed all single excitations greater than 0.190833 Printed all double excitations greater than 0.059858 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.169155 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.169158 4.603022 Converged root to diff. -0.000003 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 1 -7.870848421622738 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.6030 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.2266 % Double Excitation Contribution : 9.7734 % ||T1||/||T2|| : 3.0384 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 | | 0.802853 | | 2 1 | 2 2 | 13 | | 0.478492 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 2 1 2 | 1 24 | 507 | 0.103338 | | 2 1 1 1 | 2 2 1 2 | 2 24 | 508 | 0.118951 | | 2 1 1 1 | 4 2 1 2 | 4 24 | 510 | 0.109343 | | 2 1 1 1 | 6 2 1 2 | 6 24 | 512 | -0.080492 | | 2 1 1 1 | 9 2 1 2 | 9 24 | 515 | 0.121631 | | 2 1 1 1 | 1 4 1 2 | 1 26 | 551 | 0.068375 | | 2 1 1 1 | 2 4 1 2 | 2 26 | 552 | 0.071564 | | 2 1 1 1 | 4 4 1 2 | 4 26 | 554 | 0.077238 | | 2 1 1 1 | 9 4 1 2 | 9 26 | 559 | 0.076015 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9763 Printed all single excitations greater than 0.189975 Printed all double excitations greater than 0.062525 ******************************************************************************* -------------------------- 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= 0.311793 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1557397631 4.2378945303 2 0.2505559693 6.8179747477 3 0.3117687106 8.4836581683 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -7.884266620328681 @@ 2 2 -7.789450414087960 @@ 2 3 -7.728237672842774 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.2379 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.1933 % Double Excitation Contribution (+/-): 0.0059 % / 1.8008 % ||T1||/||T2|| : 7.3721 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 | | 0.770056 | | 2 1 | 2 2 | 13 | | 0.545621 | | 2 1 | 3 2 | 14 | | 0.264258 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 2 1 2 | 1 24 | (-) 507 | -0.042753 | | 2 1 1 1 | 2 2 1 2 | 2 24 | (-) 508 | -0.051186 | | 2 1 1 1 | 4 2 1 2 | 4 24 | (-) 510 | -0.045031 | | 2 1 1 1 | 6 2 1 2 | 6 24 | (-) 512 | 0.035174 | | 2 1 1 1 | 9 2 1 2 | 9 24 | (-) 515 | -0.053824 | | 2 1 1 1 | 1 4 1 2 | 1 26 | (-) 551 | -0.027904 | | 2 1 1 1 | 2 4 1 2 | 2 26 | (-) 552 | -0.032130 | | 2 1 1 1 | 4 4 1 2 | 4 26 | (-) 554 | -0.031053 | | 2 1 1 1 | 9 4 1 2 | 9 26 | (-) 559 | -0.035813 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9875 Printed all single excitations greater than 0.198185 Printed all double excitations greater than 0.026883 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.8180 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8396 % Double Excitation Contribution (+/-): 0.0044 % / 2.1560 % ||T1||/||T2|| : 6.7297 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 | | -0.609006 | | 2 1 | 2 2 | 13 | | 0.724300 | | 2 1 | 3 2 | 14 | | 0.202873 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 2 1 2 | 1 24 | (-) 507 | 0.037516 | | 2 1 1 1 | 2 2 1 2 | 2 24 | (-) 508 | 0.046459 | | 2 1 1 1 | 4 2 1 2 | 4 24 | (-) 510 | 0.038650 | | 2 1 1 1 | 6 2 1 2 | 6 24 | (-) 512 | -0.033728 | | 2 1 1 1 | 9 2 1 2 | 9 24 | (-) 515 | 0.047498 | | 2 1 1 1 | 1 4 1 2 | 1 26 | (-) 551 | -0.041858 | | 2 1 1 1 | 2 4 1 2 | 2 26 | (-) 552 | -0.049455 | | 2 1 1 1 | 4 4 1 2 | 4 26 | (-) 554 | -0.042513 | | 2 1 1 1 | 6 4 1 2 | 6 26 | (-) 556 | 0.032556 | | 2 1 1 1 | 9 4 1 2 | 9 26 | (-) 559 | -0.049363 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9770 Printed all single excitations greater than 0.197828 Printed all double excitations greater than 0.029396 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.4837 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0379 % Double Excitation Contribution (+/-): 0.0041 % / 1.9580 % ||T1||/||T2|| : 7.0687 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 | | -0.309781 | | 2 1 | 3 2 | 14 | | 0.924754 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 9 4 1 2 | 9 26 | (-) 559 | 0.030087 | | 2 1 1 1 | 1 6 1 2 | 1 28 | (-) 595 | -0.054932 | | 2 1 1 1 | 2 6 1 2 | 2 28 | (-) 596 | -0.058817 | | 2 1 1 1 | 4 6 1 2 | 4 28 | (-) 598 | -0.049849 | | 2 1 1 1 | 6 6 1 2 | 6 28 | (-) 600 | 0.034222 | | 2 1 1 1 | 9 6 1 2 | 9 28 | (-) 603 | -0.058103 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9826 Printed all single excitations greater than 0.198028 Printed all double excitations greater than 0.028015 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= 0.311769 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.155740 4.237895 2 0.250556 6.817975 3 0.311769 8.483658 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 -7.728237673293741 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.2379 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.1933 % Double Excitation Contribution (+/-): 0.0059 % / 1.8008 % ||T1||/||T2|| : 7.3721 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 | | 0.770056 | | 2 1 | 2 2 | 13 | | 0.545621 | | 2 1 | 3 2 | 14 | | 0.264258 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 2 1 2 | 1 24 | (-) 507 | -0.042753 | | 2 1 1 1 | 2 2 1 2 | 2 24 | (-) 508 | -0.051186 | | 2 1 1 1 | 4 2 1 2 | 4 24 | (-) 510 | -0.045031 | | 2 1 1 1 | 6 2 1 2 | 6 24 | (-) 512 | 0.035174 | | 2 1 1 1 | 9 2 1 2 | 9 24 | (-) 515 | -0.053824 | | 2 1 1 1 | 1 4 1 2 | 1 26 | (-) 551 | -0.027904 | | 2 1 1 1 | 2 4 1 2 | 2 26 | (-) 552 | -0.032130 | | 2 1 1 1 | 4 4 1 2 | 4 26 | (-) 554 | -0.031053 | | 2 1 1 1 | 9 4 1 2 | 9 26 | (-) 559 | -0.035813 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9875 Printed all single excitations greater than 0.198185 Printed all double excitations greater than 0.026883 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.8180 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8396 % Double Excitation Contribution (+/-): 0.0044 % / 2.1560 % ||T1||/||T2|| : 6.7297 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 | | -0.609006 | | 2 1 | 2 2 | 13 | | 0.724300 | | 2 1 | 3 2 | 14 | | 0.202873 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 2 1 2 | 1 24 | (-) 507 | 0.037516 | | 2 1 1 1 | 2 2 1 2 | 2 24 | (-) 508 | 0.046459 | | 2 1 1 1 | 4 2 1 2 | 4 24 | (-) 510 | 0.038650 | | 2 1 1 1 | 6 2 1 2 | 6 24 | (-) 512 | -0.033728 | | 2 1 1 1 | 9 2 1 2 | 9 24 | (-) 515 | 0.047498 | | 2 1 1 1 | 1 4 1 2 | 1 26 | (-) 551 | -0.041858 | | 2 1 1 1 | 2 4 1 2 | 2 26 | (-) 552 | -0.049455 | | 2 1 1 1 | 4 4 1 2 | 4 26 | (-) 554 | -0.042513 | | 2 1 1 1 | 6 4 1 2 | 6 26 | (-) 556 | 0.032556 | | 2 1 1 1 | 9 4 1 2 | 9 26 | (-) 559 | -0.049363 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9770 Printed all single excitations greater than 0.197828 Printed all double excitations greater than 0.029396 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.4837 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0379 % Double Excitation Contribution (+/-): 0.0041 % / 1.9580 % ||T1||/||T2|| : 7.0687 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 | | -0.309781 | | 2 1 | 3 2 | 14 | | 0.924754 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 9 4 1 2 | 9 26 | (-) 559 | 0.030087 | | 2 1 1 1 | 1 6 1 2 | 1 28 | (-) 595 | -0.054932 | | 2 1 1 1 | 2 6 1 2 | 2 28 | (-) 596 | -0.058817 | | 2 1 1 1 | 4 6 1 2 | 4 28 | (-) 598 | -0.049849 | | 2 1 1 1 | 6 6 1 2 | 6 28 | (-) 600 | 0.034222 | | 2 1 1 1 | 9 6 1 2 | 9 28 | (-) 603 | -0.058103 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9826 Printed all single excitations greater than 0.198028 Printed all double excitations greater than 0.028015 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= 0.250556 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.155739 4.237877 2 0.250555 6.817949 Converged root to diff. 0.000001 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -7.789451357868074 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.2379 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.1933 % Double Excitation Contribution (+/-): 0.0059 % / 1.8008 % ||T1||/||T2|| : 7.3721 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 | | 0.770059 | | 2 1 | 2 2 | 13 | | 0.545618 | | 2 1 | 3 2 | 14 | | 0.264257 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 2 1 2 | 1 24 | (-) 507 | -0.042753 | | 2 1 1 1 | 2 2 1 2 | 2 24 | (-) 508 | -0.051186 | | 2 1 1 1 | 4 2 1 2 | 4 24 | (-) 510 | -0.045031 | | 2 1 1 1 | 6 2 1 2 | 6 24 | (-) 512 | 0.035174 | | 2 1 1 1 | 9 2 1 2 | 9 24 | (-) 515 | -0.053825 | | 2 1 1 1 | 1 4 1 2 | 1 26 | (-) 551 | -0.027903 | | 2 1 1 1 | 2 4 1 2 | 2 26 | (-) 552 | -0.032130 | | 2 1 1 1 | 4 4 1 2 | 4 26 | (-) 554 | -0.031053 | | 2 1 1 1 | 9 4 1 2 | 9 26 | (-) 559 | -0.035813 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9875 Printed all single excitations greater than 0.198185 Printed all double excitations greater than 0.026883 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.8179 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8396 % Double Excitation Contribution (+/-): 0.0044 % / 2.1560 % ||T1||/||T2|| : 6.7297 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 | | -0.609002 | | 2 1 | 2 2 | 13 | | 0.724304 | | 2 1 | 3 2 | 14 | | 0.202875 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 2 1 2 | 1 24 | (-) 507 | 0.037516 | | 2 1 1 1 | 2 2 1 2 | 2 24 | (-) 508 | 0.046458 | | 2 1 1 1 | 4 2 1 2 | 4 24 | (-) 510 | 0.038650 | | 2 1 1 1 | 6 2 1 2 | 6 24 | (-) 512 | -0.033727 | | 2 1 1 1 | 9 2 1 2 | 9 24 | (-) 515 | 0.047497 | | 2 1 1 1 | 1 4 1 2 | 1 26 | (-) 551 | -0.041858 | | 2 1 1 1 | 2 4 1 2 | 2 26 | (-) 552 | -0.049455 | | 2 1 1 1 | 4 4 1 2 | 4 26 | (-) 554 | -0.042513 | | 2 1 1 1 | 6 4 1 2 | 6 26 | (-) 556 | 0.032556 | | 2 1 1 1 | 9 4 1 2 | 9 26 | (-) 559 | -0.049364 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9770 Printed all single excitations greater than 0.197828 Printed all double excitations greater than 0.029396 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.155739 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.155738 4.237851 Converged root to diff. 0.000001 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 1 -7.884268211752211 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.2379 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.1933 % Double Excitation Contribution (+/-): 0.0059 % / 1.8008 % ||T1||/||T2|| : 7.3721 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 | | 0.770059 | | 2 1 | 2 2 | 13 | | 0.545618 | | 2 1 | 3 2 | 14 | | 0.264257 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 2 1 2 | 1 24 | (-) 507 | -0.042753 | | 2 1 1 1 | 2 2 1 2 | 2 24 | (-) 508 | -0.051186 | | 2 1 1 1 | 4 2 1 2 | 4 24 | (-) 510 | -0.045031 | | 2 1 1 1 | 6 2 1 2 | 6 24 | (-) 512 | 0.035174 | | 2 1 1 1 | 9 2 1 2 | 9 24 | (-) 515 | -0.053825 | | 2 1 1 1 | 1 4 1 2 | 1 26 | (-) 551 | -0.027903 | | 2 1 1 1 | 2 4 1 2 | 2 26 | (-) 552 | -0.032130 | | 2 1 1 1 | 4 4 1 2 | 4 26 | (-) 554 | -0.031053 | | 2 1 1 1 | 9 4 1 2 | 9 26 | (-) 559 | -0.035813 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9875 Printed all single excitations greater than 0.198185 Printed all double excitations greater than 0.026883 ******************************************************************************* -------------------------- 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= 0.332836 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1691519556 4.6028588539 2 0.2560139229 6.9664932196 3 0.3328096347 9.0562108393 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -7.870854427815306 @@ 3 2 -7.783992460507617 @@ 3 3 -7.707196748699824 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.6029 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.2266 % Double Excitation Contribution : 9.7734 % ||T1||/||T2|| : 3.0384 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 | | 0.802844 | | 3 1 | 2 2 | 13 | | 0.478506 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 2 1 2 | 1 24 | 507 | 0.103337 | | 3 1 1 1 | 2 2 1 2 | 2 24 | 508 | 0.118950 | | 3 1 1 1 | 4 2 1 2 | 4 24 | 510 | 0.109342 | | 3 1 1 1 | 6 2 1 2 | 6 24 | 512 | -0.080491 | | 3 1 1 1 | 9 2 1 2 | 9 24 | 515 | 0.121630 | | 3 1 1 1 | 1 4 1 2 | 1 26 | 551 | 0.068377 | | 3 1 1 1 | 2 4 1 2 | 2 26 | 552 | 0.071566 | | 3 1 1 1 | 4 4 1 2 | 4 26 | 554 | 0.077240 | | 3 1 1 1 | 9 4 1 2 | 9 26 | 559 | 0.076017 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9763 Printed all single excitations greater than 0.189975 Printed all double excitations greater than 0.062525 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.9665 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.0427 % Double Excitation Contribution : 8.9573 % ||T1||/||T2|| : 3.1881 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 | | -0.508206 | | 3 1 | 2 2 | 13 | | 0.782003 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 2 1 2 | 2 24 | 508 | -0.077073 | | 3 1 1 1 | 9 2 1 2 | 9 24 | 515 | -0.071950 | | 3 1 1 1 | 1 4 1 2 | 1 26 | 551 | 0.098733 | | 3 1 1 1 | 2 4 1 2 | 2 26 | 552 | 0.109469 | | 3 1 1 1 | 4 4 1 2 | 4 26 | 554 | 0.110246 | | 3 1 1 1 | 6 4 1 2 | 6 26 | 556 | -0.073981 | | 3 1 1 1 | 9 4 1 2 | 9 26 | 559 | 0.119921 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9668 Printed all single excitations greater than 0.190833 Printed all double excitations greater than 0.059857 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.0562 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.9435 % Double Excitation Contribution : 9.0565 % ||T1||/||T2|| : 3.1689 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 | | 0.936796 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 6 1 2 | 1 28 | 595 | 0.103224 | | 3 1 1 1 | 2 6 1 2 | 2 28 | 596 | 0.134596 | | 3 1 1 1 | 4 6 1 2 | 4 28 | 598 | 0.117600 | | 3 1 1 1 | 6 6 1 2 | 6 28 | 600 | -0.107900 | | 3 1 1 1 | 9 6 1 2 | 9 28 | 603 | 0.137892 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9751 Printed all single excitations greater than 0.190729 Printed all double excitations greater than 0.060188 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= 0.332810 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.169152 4.602859 2 0.256014 6.966493 3 0.332810 9.056211 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 -7.707196748234056 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.6029 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.2266 % Double Excitation Contribution : 9.7734 % ||T1||/||T2|| : 3.0384 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 | | 0.802844 | | 3 1 | 2 2 | 13 | | 0.478506 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 2 1 2 | 1 24 | 507 | 0.103337 | | 3 1 1 1 | 2 2 1 2 | 2 24 | 508 | 0.118950 | | 3 1 1 1 | 4 2 1 2 | 4 24 | 510 | 0.109342 | | 3 1 1 1 | 6 2 1 2 | 6 24 | 512 | -0.080491 | | 3 1 1 1 | 9 2 1 2 | 9 24 | 515 | 0.121630 | | 3 1 1 1 | 1 4 1 2 | 1 26 | 551 | 0.068377 | | 3 1 1 1 | 2 4 1 2 | 2 26 | 552 | 0.071566 | | 3 1 1 1 | 4 4 1 2 | 4 26 | 554 | 0.077240 | | 3 1 1 1 | 9 4 1 2 | 9 26 | 559 | 0.076017 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9763 Printed all single excitations greater than 0.189975 Printed all double excitations greater than 0.062525 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.9665 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.0427 % Double Excitation Contribution : 8.9573 % ||T1||/||T2|| : 3.1881 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 | | -0.508206 | | 3 1 | 2 2 | 13 | | 0.782003 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 2 1 2 | 2 24 | 508 | -0.077073 | | 3 1 1 1 | 9 2 1 2 | 9 24 | 515 | -0.071950 | | 3 1 1 1 | 1 4 1 2 | 1 26 | 551 | 0.098733 | | 3 1 1 1 | 2 4 1 2 | 2 26 | 552 | 0.109469 | | 3 1 1 1 | 4 4 1 2 | 4 26 | 554 | 0.110246 | | 3 1 1 1 | 6 4 1 2 | 6 26 | 556 | -0.073981 | | 3 1 1 1 | 9 4 1 2 | 9 26 | 559 | 0.119921 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9668 Printed all single excitations greater than 0.190833 Printed all double excitations greater than 0.059857 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.0562 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.9435 % Double Excitation Contribution : 9.0565 % ||T1||/||T2|| : 3.1689 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 | | 0.936796 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 6 1 2 | 1 28 | 595 | 0.103224 | | 3 1 1 1 | 2 6 1 2 | 2 28 | 596 | 0.134596 | | 3 1 1 1 | 4 6 1 2 | 4 28 | 598 | 0.117600 | | 3 1 1 1 | 6 6 1 2 | 6 28 | 600 | -0.107900 | | 3 1 1 1 | 9 6 1 2 | 9 28 | 603 | 0.137892 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9751 Printed all single excitations greater than 0.190729 Printed all double excitations greater than 0.060188 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= 0.256014 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.169155 4.602937 2 0.256016 6.966553 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 -7.783990264998466 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.6029 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.2266 % Double Excitation Contribution : 9.7734 % ||T1||/||T2|| : 3.0384 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 | | 0.802853 | | 3 1 | 2 2 | 13 | | 0.478492 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 2 1 2 | 1 24 | 507 | 0.103338 | | 3 1 1 1 | 2 2 1 2 | 2 24 | 508 | 0.118951 | | 3 1 1 1 | 4 2 1 2 | 4 24 | 510 | 0.109343 | | 3 1 1 1 | 6 2 1 2 | 6 24 | 512 | -0.080492 | | 3 1 1 1 | 9 2 1 2 | 9 24 | 515 | 0.121631 | | 3 1 1 1 | 1 4 1 2 | 1 26 | 551 | 0.068375 | | 3 1 1 1 | 2 4 1 2 | 2 26 | 552 | 0.071564 | | 3 1 1 1 | 4 4 1 2 | 4 26 | 554 | 0.077238 | | 3 1 1 1 | 9 4 1 2 | 9 26 | 559 | 0.076015 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9763 Printed all single excitations greater than 0.189975 Printed all double excitations greater than 0.062525 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.9666 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.0427 % Double Excitation Contribution : 8.9573 % ||T1||/||T2|| : 3.1881 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 | | -0.508192 | | 3 1 | 2 2 | 13 | | 0.782011 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 2 1 2 | 2 24 | 508 | -0.077071 | | 3 1 1 1 | 9 2 1 2 | 9 24 | 515 | -0.071947 | | 3 1 1 1 | 1 4 1 2 | 1 26 | 551 | 0.098734 | | 3 1 1 1 | 2 4 1 2 | 2 26 | 552 | 0.109471 | | 3 1 1 1 | 4 4 1 2 | 4 26 | 554 | 0.110247 | | 3 1 1 1 | 6 4 1 2 | 6 26 | 556 | -0.073982 | | 3 1 1 1 | 9 4 1 2 | 9 26 | 559 | 0.119922 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9668 Printed all single excitations greater than 0.190833 Printed all double excitations greater than 0.059858 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.169155 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.169158 4.603022 Converged root to diff. -0.000003 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 1 -7.870848421622739 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.6030 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.2266 % Double Excitation Contribution : 9.7734 % ||T1||/||T2|| : 3.0384 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 | | 0.802853 | | 3 1 | 2 2 | 13 | | 0.478492 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 2 1 2 | 1 24 | 507 | 0.103338 | | 3 1 1 1 | 2 2 1 2 | 2 24 | 508 | 0.118951 | | 3 1 1 1 | 4 2 1 2 | 4 24 | 510 | 0.109343 | | 3 1 1 1 | 6 2 1 2 | 6 24 | 512 | -0.080492 | | 3 1 1 1 | 9 2 1 2 | 9 24 | 515 | 0.121631 | | 3 1 1 1 | 1 4 1 2 | 1 26 | 551 | 0.068375 | | 3 1 1 1 | 2 4 1 2 | 2 26 | 552 | 0.071564 | | 3 1 1 1 | 4 4 1 2 | 4 26 | 554 | 0.077238 | | 3 1 1 1 | 9 4 1 2 | 9 26 | 559 | 0.076015 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9763 Printed all single excitations greater than 0.189975 Printed all double excitations greater than 0.062525 ******************************************************************************* -------------------------- 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= 0.311793 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1557397631 4.2378945303 2 0.2505559693 6.8179747477 3 0.3117687106 8.4836581683 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -7.884266620328681 @@ 3 2 -7.789450414087959 @@ 3 3 -7.728237672842775 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.2379 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.1933 % Double Excitation Contribution (+/-): 0.0059 % / 1.8008 % ||T1||/||T2|| : 7.3721 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 | | 0.770056 | | 3 1 | 2 2 | 13 | | 0.545621 | | 3 1 | 3 2 | 14 | | 0.264258 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 2 1 2 | 1 24 | (-) 507 | -0.042753 | | 3 1 1 1 | 2 2 1 2 | 2 24 | (-) 508 | -0.051186 | | 3 1 1 1 | 4 2 1 2 | 4 24 | (-) 510 | -0.045031 | | 3 1 1 1 | 6 2 1 2 | 6 24 | (-) 512 | 0.035174 | | 3 1 1 1 | 9 2 1 2 | 9 24 | (-) 515 | -0.053824 | | 3 1 1 1 | 1 4 1 2 | 1 26 | (-) 551 | -0.027904 | | 3 1 1 1 | 2 4 1 2 | 2 26 | (-) 552 | -0.032130 | | 3 1 1 1 | 4 4 1 2 | 4 26 | (-) 554 | -0.031053 | | 3 1 1 1 | 9 4 1 2 | 9 26 | (-) 559 | -0.035813 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9875 Printed all single excitations greater than 0.198185 Printed all double excitations greater than 0.026883 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.8180 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8396 % Double Excitation Contribution (+/-): 0.0044 % / 2.1560 % ||T1||/||T2|| : 6.7297 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 | | -0.609006 | | 3 1 | 2 2 | 13 | | 0.724300 | | 3 1 | 3 2 | 14 | | 0.202873 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 2 1 2 | 1 24 | (-) 507 | 0.037516 | | 3 1 1 1 | 2 2 1 2 | 2 24 | (-) 508 | 0.046459 | | 3 1 1 1 | 4 2 1 2 | 4 24 | (-) 510 | 0.038650 | | 3 1 1 1 | 6 2 1 2 | 6 24 | (-) 512 | -0.033728 | | 3 1 1 1 | 9 2 1 2 | 9 24 | (-) 515 | 0.047498 | | 3 1 1 1 | 1 4 1 2 | 1 26 | (-) 551 | -0.041858 | | 3 1 1 1 | 2 4 1 2 | 2 26 | (-) 552 | -0.049455 | | 3 1 1 1 | 4 4 1 2 | 4 26 | (-) 554 | -0.042513 | | 3 1 1 1 | 6 4 1 2 | 6 26 | (-) 556 | 0.032556 | | 3 1 1 1 | 9 4 1 2 | 9 26 | (-) 559 | -0.049363 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9770 Printed all single excitations greater than 0.197828 Printed all double excitations greater than 0.029396 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.4837 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0379 % Double Excitation Contribution (+/-): 0.0041 % / 1.9580 % ||T1||/||T2|| : 7.0687 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 | | -0.309781 | | 3 1 | 3 2 | 14 | | 0.924754 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 9 4 1 2 | 9 26 | (-) 559 | 0.030087 | | 3 1 1 1 | 1 6 1 2 | 1 28 | (-) 595 | -0.054932 | | 3 1 1 1 | 2 6 1 2 | 2 28 | (-) 596 | -0.058817 | | 3 1 1 1 | 4 6 1 2 | 4 28 | (-) 598 | -0.049849 | | 3 1 1 1 | 6 6 1 2 | 6 28 | (-) 600 | 0.034222 | | 3 1 1 1 | 9 6 1 2 | 9 28 | (-) 603 | -0.058103 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9826 Printed all single excitations greater than 0.198028 Printed all double excitations greater than 0.028015 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= 0.311769 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.155740 4.237895 2 0.250556 6.817975 3 0.311769 8.483658 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 -7.728237673293741 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.2379 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.1933 % Double Excitation Contribution (+/-): 0.0059 % / 1.8008 % ||T1||/||T2|| : 7.3721 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 | | 0.770056 | | 3 1 | 2 2 | 13 | | 0.545621 | | 3 1 | 3 2 | 14 | | 0.264258 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 2 1 2 | 1 24 | (-) 507 | -0.042753 | | 3 1 1 1 | 2 2 1 2 | 2 24 | (-) 508 | -0.051186 | | 3 1 1 1 | 4 2 1 2 | 4 24 | (-) 510 | -0.045031 | | 3 1 1 1 | 6 2 1 2 | 6 24 | (-) 512 | 0.035174 | | 3 1 1 1 | 9 2 1 2 | 9 24 | (-) 515 | -0.053824 | | 3 1 1 1 | 1 4 1 2 | 1 26 | (-) 551 | -0.027904 | | 3 1 1 1 | 2 4 1 2 | 2 26 | (-) 552 | -0.032130 | | 3 1 1 1 | 4 4 1 2 | 4 26 | (-) 554 | -0.031053 | | 3 1 1 1 | 9 4 1 2 | 9 26 | (-) 559 | -0.035813 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9875 Printed all single excitations greater than 0.198185 Printed all double excitations greater than 0.026883 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.8180 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8396 % Double Excitation Contribution (+/-): 0.0044 % / 2.1560 % ||T1||/||T2|| : 6.7297 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 | | -0.609006 | | 3 1 | 2 2 | 13 | | 0.724300 | | 3 1 | 3 2 | 14 | | 0.202873 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 2 1 2 | 1 24 | (-) 507 | 0.037516 | | 3 1 1 1 | 2 2 1 2 | 2 24 | (-) 508 | 0.046459 | | 3 1 1 1 | 4 2 1 2 | 4 24 | (-) 510 | 0.038650 | | 3 1 1 1 | 6 2 1 2 | 6 24 | (-) 512 | -0.033728 | | 3 1 1 1 | 9 2 1 2 | 9 24 | (-) 515 | 0.047498 | | 3 1 1 1 | 1 4 1 2 | 1 26 | (-) 551 | -0.041858 | | 3 1 1 1 | 2 4 1 2 | 2 26 | (-) 552 | -0.049455 | | 3 1 1 1 | 4 4 1 2 | 4 26 | (-) 554 | -0.042513 | | 3 1 1 1 | 6 4 1 2 | 6 26 | (-) 556 | 0.032556 | | 3 1 1 1 | 9 4 1 2 | 9 26 | (-) 559 | -0.049363 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9770 Printed all single excitations greater than 0.197828 Printed all double excitations greater than 0.029396 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.4837 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0379 % Double Excitation Contribution (+/-): 0.0041 % / 1.9580 % ||T1||/||T2|| : 7.0687 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 | | -0.309781 | | 3 1 | 3 2 | 14 | | 0.924754 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 9 4 1 2 | 9 26 | (-) 559 | 0.030087 | | 3 1 1 1 | 1 6 1 2 | 1 28 | (-) 595 | -0.054932 | | 3 1 1 1 | 2 6 1 2 | 2 28 | (-) 596 | -0.058817 | | 3 1 1 1 | 4 6 1 2 | 4 28 | (-) 598 | -0.049849 | | 3 1 1 1 | 6 6 1 2 | 6 28 | (-) 600 | 0.034222 | | 3 1 1 1 | 9 6 1 2 | 9 28 | (-) 603 | -0.058103 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9826 Printed all single excitations greater than 0.198028 Printed all double excitations greater than 0.028015 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= 0.250556 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.155739 4.237877 2 0.250555 6.817949 Converged root to diff. 0.000001 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -7.789451357868074 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.2379 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.1933 % Double Excitation Contribution (+/-): 0.0059 % / 1.8008 % ||T1||/||T2|| : 7.3721 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 | | 0.770059 | | 3 1 | 2 2 | 13 | | 0.545618 | | 3 1 | 3 2 | 14 | | 0.264257 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 2 1 2 | 1 24 | (-) 507 | -0.042753 | | 3 1 1 1 | 2 2 1 2 | 2 24 | (-) 508 | -0.051186 | | 3 1 1 1 | 4 2 1 2 | 4 24 | (-) 510 | -0.045031 | | 3 1 1 1 | 6 2 1 2 | 6 24 | (-) 512 | 0.035174 | | 3 1 1 1 | 9 2 1 2 | 9 24 | (-) 515 | -0.053825 | | 3 1 1 1 | 1 4 1 2 | 1 26 | (-) 551 | -0.027903 | | 3 1 1 1 | 2 4 1 2 | 2 26 | (-) 552 | -0.032130 | | 3 1 1 1 | 4 4 1 2 | 4 26 | (-) 554 | -0.031053 | | 3 1 1 1 | 9 4 1 2 | 9 26 | (-) 559 | -0.035813 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9875 Printed all single excitations greater than 0.198185 Printed all double excitations greater than 0.026883 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.8179 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8396 % Double Excitation Contribution (+/-): 0.0044 % / 2.1560 % ||T1||/||T2|| : 6.7297 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 | | -0.609002 | | 3 1 | 2 2 | 13 | | 0.724304 | | 3 1 | 3 2 | 14 | | 0.202875 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 2 1 2 | 1 24 | (-) 507 | 0.037516 | | 3 1 1 1 | 2 2 1 2 | 2 24 | (-) 508 | 0.046458 | | 3 1 1 1 | 4 2 1 2 | 4 24 | (-) 510 | 0.038650 | | 3 1 1 1 | 6 2 1 2 | 6 24 | (-) 512 | -0.033727 | | 3 1 1 1 | 9 2 1 2 | 9 24 | (-) 515 | 0.047497 | | 3 1 1 1 | 1 4 1 2 | 1 26 | (-) 551 | -0.041858 | | 3 1 1 1 | 2 4 1 2 | 2 26 | (-) 552 | -0.049455 | | 3 1 1 1 | 4 4 1 2 | 4 26 | (-) 554 | -0.042513 | | 3 1 1 1 | 6 4 1 2 | 6 26 | (-) 556 | 0.032556 | | 3 1 1 1 | 9 4 1 2 | 9 26 | (-) 559 | -0.049364 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9770 Printed all single excitations greater than 0.197828 Printed all double excitations greater than 0.029396 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.155739 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.155738 4.237851 Converged root to diff. 0.000001 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 1 -7.884268211752211 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.2379 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.1933 % Double Excitation Contribution (+/-): 0.0059 % / 1.8008 % ||T1||/||T2|| : 7.3721 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 | | 0.770059 | | 3 1 | 2 2 | 13 | | 0.545618 | | 3 1 | 3 2 | 14 | | 0.264257 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 2 1 2 | 1 24 | (-) 507 | -0.042753 | | 3 1 1 1 | 2 2 1 2 | 2 24 | (-) 508 | -0.051186 | | 3 1 1 1 | 4 2 1 2 | 4 24 | (-) 510 | -0.045031 | | 3 1 1 1 | 6 2 1 2 | 6 24 | (-) 512 | 0.035174 | | 3 1 1 1 | 9 2 1 2 | 9 24 | (-) 515 | -0.053825 | | 3 1 1 1 | 1 4 1 2 | 1 26 | (-) 551 | -0.027903 | | 3 1 1 1 | 2 4 1 2 | 2 26 | (-) 552 | -0.032130 | | 3 1 1 1 | 4 4 1 2 | 4 26 | (-) 554 | -0.031053 | | 3 1 1 1 | 9 4 1 2 | 9 26 | (-) 559 | -0.035813 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9875 Printed all single excitations greater than 0.198185 Printed all double excitations greater than 0.026883 ******************************************************************************* -------------------------- 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= 0.689657 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3288855553 8.9494312063 2 0.5674144173 15.4401317149 3 0.6866698219 18.6852363494 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -7.711120828125333 @@ 4 2 -7.472591966143161 @@ 4 3 -7.353336561511667 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.9494 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.6329 % Double Excitation Contribution : 9.3671 % ||T1||/||T2|| : 3.1106 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 | | 0.948799 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 3 3 2 2 | 7 25 | 683 | 0.115583 | | 4 1 1 1 | 4 3 2 2 | 8 25 | 684 | 0.134765 | | 4 1 1 1 | 2 4 1 2 | 2 26 | 686 | 0.124275 | | 4 1 1 1 | 4 4 1 2 | 4 26 | 688 | -0.092044 | | 4 1 1 1 | 3 4 2 2 | 7 26 | 691 | 0.139960 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9875 Printed all single excitations greater than 0.190403 Printed all double excitations greater than 0.061211 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.4401 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.2260 % Double Excitation Contribution : 98.7740 % ||T1||/||T2|| : 0.1114 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 2 | 5 | | -0.029602 | | 4 1 | 3 2 | 7 | | -0.105932 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 2 2 | 12 12 | 254 | -0.401604 | | 3 2 1 1 | 2 1 2 2 | 13 12 | 255 | -0.374499 | | 3 2 1 1 | 3 1 2 2 | 14 12 | 256 | -0.290785 | | 3 2 1 1 | 1 2 2 2 | 12 13 | 276 | -0.374500 | | 3 2 1 1 | 2 2 2 2 | 13 13 | 277 | -0.292235 | | 3 2 1 1 | 3 2 2 2 | 14 13 | 278 | -0.242204 | | 3 2 1 1 | 1 3 2 2 | 12 14 | 298 | -0.290785 | | 3 2 1 1 | 2 3 2 2 | 13 14 | 299 | -0.242204 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9087 Printed all single excitations greater than 0.022145 Printed all double excitations greater than 0.198770 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 18.6852 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 3.2971 % Double Excitation Contribution : 96.7029 % ||T1||/||T2|| : 0.1846 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 | | -0.056030 | | 4 1 | 3 2 | 7 | | -0.171093 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 2 2 | 12 12 | 254 | 0.521981 | | 3 2 1 1 | 2 2 2 2 | 13 13 | 277 | -0.514188 | | 3 2 1 1 | 3 2 2 2 | 14 13 | 278 | -0.302495 | | 3 2 1 1 | 2 3 2 2 | 13 14 | 299 | -0.302489 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.8673 Printed all single excitations greater than 0.036316 Printed all double excitations greater than 0.196675 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= 0.686670 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.328886 8.949433 2 0.567417 15.440197 3 0.686672 18.685299 Converged root to diff. -0.000002 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -7.353334253658497 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.9494 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.6329 % Double Excitation Contribution : 9.3671 % ||T1||/||T2|| : 3.1106 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 | | 0.948799 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 3 3 2 2 | 7 25 | 683 | 0.115584 | | 4 1 1 1 | 4 3 2 2 | 8 25 | 684 | 0.134765 | | 4 1 1 1 | 2 4 1 2 | 2 26 | 686 | 0.124275 | | 4 1 1 1 | 4 4 1 2 | 4 26 | 688 | -0.092044 | | 4 1 1 1 | 3 4 2 2 | 7 26 | 691 | 0.139960 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9875 Printed all single excitations greater than 0.190403 Printed all double excitations greater than 0.061211 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.4402 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.2260 % Double Excitation Contribution : 98.7740 % ||T1||/||T2|| : 0.1114 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 2 | 5 | | -0.029602 | | 4 1 | 3 2 | 7 | | -0.105933 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 2 2 | 12 12 | 254 | -0.401604 | | 3 2 1 1 | 2 1 2 2 | 13 12 | 255 | -0.374499 | | 3 2 1 1 | 3 1 2 2 | 14 12 | 256 | -0.290784 | | 3 2 1 1 | 1 2 2 2 | 12 13 | 276 | -0.374500 | | 3 2 1 1 | 2 2 2 2 | 13 13 | 277 | -0.292236 | | 3 2 1 1 | 3 2 2 2 | 14 13 | 278 | -0.242205 | | 3 2 1 1 | 1 3 2 2 | 12 14 | 298 | -0.290785 | | 3 2 1 1 | 2 3 2 2 | 13 14 | 299 | -0.242205 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9087 Printed all single excitations greater than 0.022145 Printed all double excitations greater than 0.198770 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 18.6853 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 3.2971 % Double Excitation Contribution : 96.7029 % ||T1||/||T2|| : 0.1846 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 | | -0.056030 | | 4 1 | 3 2 | 7 | | -0.171093 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 2 2 | 12 12 | 254 | 0.521981 | | 3 2 1 1 | 2 2 2 2 | 13 13 | 277 | -0.514187 | | 3 2 1 1 | 3 2 2 2 | 14 13 | 278 | -0.302494 | | 3 2 1 1 | 2 3 2 2 | 13 14 | 299 | -0.302489 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.8673 Printed all single excitations greater than 0.036316 Printed all double excitations greater than 0.196675 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= 0.567417 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.328889 8.949515 2 0.567509 15.442712 Converged root to diff. -0.000092 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -7.472497139957681 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.9495 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.6330 % Double Excitation Contribution : 9.3670 % ||T1||/||T2|| : 3.1106 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 | | 0.948800 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 3 3 2 2 | 7 25 | 683 | 0.115586 | | 4 1 1 1 | 4 3 2 2 | 8 25 | 684 | 0.134766 | | 4 1 1 1 | 2 4 1 2 | 2 26 | 686 | 0.124277 | | 4 1 1 1 | 4 4 1 2 | 4 26 | 688 | -0.092044 | | 4 1 1 1 | 3 4 2 2 | 7 26 | 691 | 0.139960 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9875 Printed all single excitations greater than 0.190403 Printed all double excitations greater than 0.061211 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.4427 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.2264 % Double Excitation Contribution : 98.7736 % ||T1||/||T2|| : 0.1114 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 2 | 5 | | -0.029589 | | 4 1 | 3 2 | 7 | | -0.105953 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 2 2 | 12 12 | 254 | -0.401588 | | 3 2 1 1 | 2 1 2 2 | 13 12 | 255 | -0.374479 | | 3 2 1 1 | 3 1 2 2 | 14 12 | 256 | -0.290811 | | 3 2 1 1 | 1 2 2 2 | 12 13 | 276 | -0.374479 | | 3 2 1 1 | 2 2 2 2 | 13 13 | 277 | -0.292224 | | 3 2 1 1 | 3 2 2 2 | 14 13 | 278 | -0.242212 | | 3 2 1 1 | 1 3 2 2 | 12 14 | 298 | -0.290811 | | 3 2 1 1 | 2 3 2 2 | 13 14 | 299 | -0.242212 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9087 Printed all single excitations greater than 0.022148 Printed all double excitations greater than 0.198770 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.328889 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.328895 8.949676 Converged root to diff. -0.000006 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -7.711111838383816 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.9497 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.6393 % Double Excitation Contribution : 9.3607 % ||T1||/||T2|| : 3.1117 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 | | 0.948833 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 3 3 2 2 | 7 25 | 683 | 0.115511 | | 4 1 1 1 | 4 3 2 2 | 8 25 | 684 | 0.134704 | | 4 1 1 1 | 2 4 1 2 | 2 26 | 686 | 0.124232 | | 4 1 1 1 | 4 4 1 2 | 4 26 | 688 | -0.092016 | | 4 1 1 1 | 3 4 2 2 | 7 26 | 691 | 0.139938 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9876 Printed all single excitations greater than 0.190409 Printed all double excitations greater than 0.061191 ******************************************************************************* -------------------------- 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= 0.671466 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3287538622 8.9458476542 2 0.5600455390 15.2396143378 3 0.6683957390 18.1879732590 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -7.711252521247367 @@ 4 2 -7.479960844385408 @@ 4 3 -7.371610644394371 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.9458 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7492 % Double Excitation Contribution (+/-): 0.0037 % / 2.2471 % ||T1||/||T2|| : 6.5900 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 | | 0.984969 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 3 3 2 2 | 7 25 | (-) 683 | -0.058974 | | 4 1 1 1 | 4 3 2 2 | 8 25 | (-) 684 | -0.069024 | | 4 1 1 1 | 2 4 1 2 | 2 26 | (-) 686 | -0.062758 | | 4 1 1 1 | 4 4 1 2 | 4 26 | (-) 688 | 0.047313 | | 4 1 1 1 | 3 4 2 2 | 7 26 | (-) 691 | -0.072471 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9949 Printed all single excitations greater than 0.197736 Printed all double excitations greater than 0.030005 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.2396 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0000 % Double Excitation Contribution (+/-): 0.0072 % / 99.9928 % ||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 | -0.404127 | | 3 2 1 1 | 2 1 2 2 | 13 12 | (-) 255 | -0.378928 | | 3 2 1 1 | 3 1 2 2 | 14 12 | (-) 256 | -0.303566 | | 3 2 1 1 | 1 2 2 2 | 12 13 | (-) 276 | -0.378928 | | 3 2 1 1 | 2 2 2 2 | 13 13 | (-) 277 | -0.305337 | | 3 2 1 1 | 3 2 2 2 | 14 13 | (-) 278 | -0.259535 | | 3 2 1 1 | 1 3 2 2 | 12 14 | (-) 298 | -0.303566 | | 3 2 1 1 | 2 3 2 2 | 13 14 | (-) 299 | -0.259535 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9288 Printed all single excitations greater than 0.001000 Printed all double excitations greater than 0.200000 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 18.1880 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.5419 % Double Excitation Contribution (+/-): 0.0044 % / 99.4537 % ||T1||/||T2|| : 0.0738 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 | | 0.016367 | | 4 1 | 2 2 | 6 | | -0.051639 | | 4 1 | 3 2 | 7 | | -0.049828 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 2 2 | 13 12 | (-) 255 | -0.521127 | | 3 2 1 1 | 3 1 2 2 | 14 12 | (-) 256 | -0.360494 | | 3 2 1 1 | 4 1 2 2 | 15 12 | (-) 257 | 0.227723 | | 3 2 1 1 | 1 2 2 2 | 12 13 | (-) 276 | 0.521127 | | 3 2 1 1 | 1 3 2 2 | 12 14 | (-) 298 | 0.360494 | | 3 2 1 1 | 1 4 2 2 | 12 15 | (-) 320 | -0.227723 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9551 Printed all single excitations greater than 0.014722 Printed all double excitations greater than 0.199457 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= 0.668396 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.328754 8.945846 2 0.560048 15.239683 3 0.668398 18.188039 Converged root to diff. -0.000002 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -7.371608218037268 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.9458 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7492 % Double Excitation Contribution (+/-): 0.0037 % / 2.2471 % ||T1||/||T2|| : 6.5900 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 | | 0.984969 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 3 3 2 2 | 7 25 | (-) 683 | -0.058974 | | 4 1 1 1 | 4 3 2 2 | 8 25 | (-) 684 | -0.069024 | | 4 1 1 1 | 2 4 1 2 | 2 26 | (-) 686 | -0.062758 | | 4 1 1 1 | 4 4 1 2 | 4 26 | (-) 688 | 0.047313 | | 4 1 1 1 | 3 4 2 2 | 7 26 | (-) 691 | -0.072471 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9949 Printed all single excitations greater than 0.197736 Printed all double excitations greater than 0.030005 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.2397 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0000 % Double Excitation Contribution (+/-): 0.0072 % / 99.9928 % ||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 | -0.404127 | | 3 2 1 1 | 2 1 2 2 | 13 12 | (-) 255 | -0.378928 | | 3 2 1 1 | 3 1 2 2 | 14 12 | (-) 256 | -0.303566 | | 3 2 1 1 | 1 2 2 2 | 12 13 | (-) 276 | -0.378928 | | 3 2 1 1 | 2 2 2 2 | 13 13 | (-) 277 | -0.305337 | | 3 2 1 1 | 3 2 2 2 | 14 13 | (-) 278 | -0.259535 | | 3 2 1 1 | 1 3 2 2 | 12 14 | (-) 298 | -0.303566 | | 3 2 1 1 | 2 3 2 2 | 13 14 | (-) 299 | -0.259535 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9288 Printed all single excitations greater than 0.001000 Printed all double excitations greater than 0.200000 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 18.1880 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.5419 % Double Excitation Contribution (+/-): 0.0044 % / 99.4537 % ||T1||/||T2|| : 0.0738 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 | | 0.016366 | | 4 1 | 2 2 | 6 | | -0.051639 | | 4 1 | 3 2 | 7 | | -0.049828 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 2 2 | 13 12 | (-) 255 | -0.521127 | | 3 2 1 1 | 3 1 2 2 | 14 12 | (-) 256 | -0.360494 | | 3 2 1 1 | 4 1 2 2 | 15 12 | (-) 257 | 0.227723 | | 3 2 1 1 | 1 2 2 2 | 12 13 | (-) 276 | 0.521127 | | 3 2 1 1 | 1 3 2 2 | 12 14 | (-) 298 | 0.360494 | | 3 2 1 1 | 1 4 2 2 | 12 15 | (-) 320 | -0.227723 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9551 Printed all single excitations greater than 0.014722 Printed all double excitations greater than 0.199457 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= 0.560048 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.328751 8.945777 2 0.560135 15.242041 Converged root to diff. -0.000087 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -7.479871667186206 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.9458 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7492 % Double Excitation Contribution (+/-): 0.0037 % / 2.2471 % ||T1||/||T2|| : 6.5900 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 | | 0.984969 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 3 3 2 2 | 7 25 | (-) 683 | -0.058974 | | 4 1 1 1 | 4 3 2 2 | 8 25 | (-) 684 | -0.069024 | | 4 1 1 1 | 2 4 1 2 | 2 26 | (-) 686 | -0.062758 | | 4 1 1 1 | 4 4 1 2 | 4 26 | (-) 688 | 0.047313 | | 4 1 1 1 | 3 4 2 2 | 7 26 | (-) 691 | -0.072471 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9949 Printed all single excitations greater than 0.197736 Printed all double excitations greater than 0.030005 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.2420 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0000 % Double Excitation Contribution (+/-): 0.0072 % / 99.9928 % ||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 | -0.404110 | | 3 2 1 1 | 2 1 2 2 | 13 12 | (-) 255 | -0.378909 | | 3 2 1 1 | 3 1 2 2 | 14 12 | (-) 256 | -0.303591 | | 3 2 1 1 | 1 2 2 2 | 12 13 | (-) 276 | -0.378909 | | 3 2 1 1 | 2 2 2 2 | 13 13 | (-) 277 | -0.305329 | | 3 2 1 1 | 3 2 2 2 | 14 13 | (-) 278 | -0.259548 | | 3 2 1 1 | 1 3 2 2 | 12 14 | (-) 298 | -0.303591 | | 3 2 1 1 | 2 3 2 2 | 13 14 | (-) 299 | -0.259548 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9288 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= 0.328751 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.328746 8.945642 Converged root to diff. 0.000005 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -7.711260095718909 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.9456 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7492 % Double Excitation Contribution (+/-): 0.0037 % / 2.2471 % ||T1||/||T2|| : 6.5900 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 | | 0.984969 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 3 3 2 2 | 7 25 | (-) 683 | -0.058974 | | 4 1 1 1 | 4 3 2 2 | 8 25 | (-) 684 | -0.069024 | | 4 1 1 1 | 2 4 1 2 | 2 26 | (-) 686 | -0.062758 | | 4 1 1 1 | 4 4 1 2 | 4 26 | (-) 688 | 0.047313 | | 4 1 1 1 | 3 4 2 2 | 7 26 | (-) 691 | -0.072471 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9949 Printed all single excitations greater than 0.197736 Printed all double excitations greater than 0.030005 ******************************************************************************* ******************************************************************************* * * * * * SUMMARY OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* Total SCF energy: -7.9867544337 Total MP2 energy: -8.0292126292 Total CC2 energy: -8.0293562222 +=============================================================================+ | sym. | Exci. | CC2 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.1414531 | 3.84913 | 31045.358 | 95.83 | | ^1A1 | 2 | 0.2398377 | 6.52632 | 52638.300 | 96.44 | | ^1A1 | 3 | 0.2573378 | 7.00252 | 56479.121 | 95.75 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.1224827 | 3.33292 | 26881.851 | 99.47 | | ^3A1 | 2 | 0.2145792 | 5.83900 | 47094.692 | 99.32 | | ^3A1 | 3 | 0.2545230 | 6.92592 | 55861.352 | 98.98 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.1776579 | 4.83432 | 38991.406 | 95.24 | | ^1B1 | 2 | 0.2626638 | 7.14745 | 57648.039 | 95.51 | | ^1B1 | 3 | 0.3416947 | 9.29799 | 74993.318 | 96.10 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.1615724 | 4.39661 | 35461.035 | 99.39 | | ^3B1 | 2 | 0.2559937 | 6.96594 | 56184.120 | 98.99 | | ^3B1 | 3 | 0.3177970 | 8.64770 | 69748.387 | 99.24 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.1776579 | 4.83432 | 38991.406 | 95.24 | | ^1B2 | 2 | 0.2626638 | 7.14745 | 57648.039 | 95.51 | | ^1B2 | 3 | 0.3416947 | 9.29799 | 74993.318 | 96.10 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.1615724 | 4.39661 | 35461.035 | 99.39 | | ^3B2 | 2 | 0.2559937 | 6.96594 | 56184.120 | 98.99 | | ^3B2 | 3 | 0.3177970 | 8.64770 | 69748.387 | 99.24 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.3366084 | 9.15958 | 73876.996 | 95.36 | | ^1A2 | 2 | 0.6725591 | 18.30126 | 147609.655 | 0.08 | | ^1A2 | 3 | 0.7584195 | 20.63764 | 166453.840 | 7.38 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.3373821 | 9.18063 | 74046.804 | 99.18 | | ^3A2 | 2 | 0.6722901 | 18.29395 | 147550.630 | 0.00 | | ^3A2 | 3 | 0.7593792 | 20.66376 | 166664.474 | 4.67 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -7.8879031631 2 ^1A1 -7.7895184782 3 ^1A1 -7.7720184094 1 ^3A1 -7.9068734976 2 ^3A1 -7.8147770147 3 ^3A1 -7.7748331723 1 ^1B1 -7.8516983024 2 ^1B1 -7.7666924257 3 ^1B1 -7.6876615183 1 ^3B1 -7.8677838550 2 ^3B1 -7.7733625323 3 ^3B1 -7.7115591825 1 ^1B2 -7.8516983024 2 ^1B2 -7.7666924257 3 ^1B2 -7.6876615183 1 ^3B2 -7.8677838550 2 ^3B2 -7.7733625323 3 ^3B2 -7.7115591825 1 ^1A2 -7.6927478595 2 ^1A2 -7.3567971429 3 ^1A2 -7.2709367140 1 ^3A2 -7.6919741556 2 ^3A2 -7.3570660776 3 ^3A2 -7.2699769984 Total SCF energy: -7.9867544337 Total RSTAR energy: -8.0293562222 Total CCSD energy: -8.0399198750 +=============================================================================+ | sym. | Exci. | CCSD Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.1328263 | 3.61439 | 29152.000 | 90.71 | | ^1A1 | 2 | 0.2321248 | 6.31644 | 50945.502 | 91.83 | | ^1A1 | 3 | 0.2515428 | 6.84483 | 55207.270 | 91.76 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.1192983 | 3.24627 | 26182.950 | 98.69 | | ^3A1 | 2 | 0.2115364 | 5.75620 | 46426.866 | 98.43 | | ^3A1 | 3 | 0.2490732 | 6.77763 | 54665.256 | 97.84 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.1692769 | 4.60626 | 37151.991 | 90.33 | | ^1B1 | 2 | 0.2560995 | 6.96882 | 56207.344 | 91.14 | | ^1B1 | 3 | 0.3328362 | 9.05693 | 73049.091 | 91.02 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.1557968 | 4.23945 | 34193.440 | 98.22 | | ^3B1 | 2 | 0.2505958 | 6.81906 | 54999.423 | 97.86 | | ^3B1 | 3 | 0.3117931 | 8.48432 | 68430.671 | 98.06 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.1692769 | 4.60626 | 37151.991 | 90.33 | | ^1B2 | 2 | 0.2560995 | 6.96882 | 56207.344 | 91.14 | | ^1B2 | 3 | 0.3328362 | 9.05693 | 73049.091 | 91.02 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.1557968 | 4.23945 | 34193.440 | 98.22 | | ^3B2 | 2 | 0.2505958 | 6.81906 | 54999.423 | 97.86 | | ^3B2 | 3 | 0.3117931 | 8.48432 | 68430.671 | 98.06 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.3289369 | 8.95083 | 72193.299 | 90.73 | | ^1A2 | 2 | 0.5705286 | 15.52487 | 125216.548 | 1.27 | | ^1A2 | 3 | 0.6896568 | 18.76652 | 151362.178 | 3.53 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.3287729 | 8.94636 | 72157.301 | 97.77 | | ^3A2 | 2 | 0.5632539 | 15.32692 | 123619.939 | 0.00 | | ^3A2 | 3 | 0.6714663 | 18.27153 | 147369.809 | 0.57 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -7.9070935870 2 ^1A1 -7.8077950856 3 ^1A1 -7.7883770436 1 ^3A1 -7.9206215759 2 ^3A1 -7.8283835083 3 ^3A1 -7.7908466419 1 ^1B1 -7.8706429490 2 ^1B1 -7.7838203679 3 ^1B1 -7.7070837232 1 ^3B1 -7.8841230964 2 ^3B1 -7.7893240638 3 ^3B1 -7.7281267921 1 ^1B2 -7.8706429490 2 ^1B2 -7.7838203679 3 ^1B2 -7.7070837232 1 ^3B2 -7.8841230964 2 ^3B2 -7.7893240638 3 ^3B2 -7.7281267921 1 ^1A2 -7.7109829988 2 ^1A2 -7.4693912995 3 ^1A2 -7.3502630402 1 ^3A2 -7.7111470198 2 ^3A2 -7.4766659844 3 ^3A2 -7.3684536135 Total SCF energy: -7.9867544337 Total RSTAR energy: -8.0399198750 Total CC3 energy: -8.0400063834 +=============================================================================+ | sym. | Exci. | CC3 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.1325748 | 3.60754 | 29096.809 | 90.56 | | ^1A1 | 2 | 0.2321155 | 6.31618 | 50943.470 | 91.77 | | ^1A1 | 3 | 0.2514417 | 6.84208 | 55185.068 | 91.66 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.1192600 | 3.24523 | 26174.554 | 98.67 | | ^3A1 | 2 | 0.2115569 | 5.75676 | 46431.383 | 98.42 | | ^3A1 | 3 | 0.2490242 | 6.77629 | 54654.499 | 97.82 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.1691580 | 4.60302 | 37125.881 | 90.23 | | ^1B1 | 2 | 0.2560161 | 6.96655 | 56189.043 | 91.04 | | ^1B1 | 3 | 0.3328096 | 9.05621 | 73043.271 | 90.94 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.1557382 | 4.23785 | 34180.578 | 98.19 | | ^3B1 | 2 | 0.2505550 | 6.81795 | 54990.471 | 97.84 | | ^3B1 | 3 | 0.3117687 | 8.48366 | 68425.322 | 98.04 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.1691580 | 4.60302 | 37125.881 | 90.23 | | ^1B2 | 2 | 0.2560161 | 6.96655 | 56189.043 | 91.04 | | ^1B2 | 3 | 0.3328096 | 9.05621 | 73043.271 | 90.94 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.1557382 | 4.23785 | 34180.578 | 98.19 | | ^3B2 | 2 | 0.2505550 | 6.81795 | 54990.471 | 97.84 | | ^3B2 | 3 | 0.3117687 | 8.48366 | 68425.322 | 98.04 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.3288945 | 8.94968 | 72184.008 | 90.64 | | ^1A2 | 2 | 0.5675092 | 15.44271 | 124553.881 | 1.23 | | ^1A2 | 3 | 0.6866721 | 18.68530 | 150707.111 | 3.30 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.3287463 | 8.94564 | 72151.470 | 97.75 | | ^3A2 | 2 | 0.5601347 | 15.24204 | 122935.359 | 0.00 | | ^3A2 | 3 | 0.6683982 | 18.18804 | 146696.440 | 0.54 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -7.9074315645 2 ^1A1 -7.8078908536 3 ^1A1 -7.7885647102 1 ^3A1 -7.9207463397 2 ^3A1 -7.8284494365 3 ^3A1 -7.7909821593 1 ^1B1 -7.8708484216 2 ^1B1 -7.7839902650 3 ^1B1 -7.7071967482 1 ^3B1 -7.8842682118 2 ^3B1 -7.7894513579 3 ^3B1 -7.7282376733 1 ^1B2 -7.8708484216 2 ^1B2 -7.7839902650 3 ^1B2 -7.7071967482 1 ^3B2 -7.8842682118 2 ^3B2 -7.7894513579 3 ^3B2 -7.7282376733 1 ^1A2 -7.7111118384 2 ^1A2 -7.4724971400 3 ^1A2 -7.3533342537 1 ^3A2 -7.7112600957 2 ^3A2 -7.4798716672 3 ^3A2 -7.3716082180 1 a.u. = 27.21138 eV. 1 a.u. = 219474.62934 cm-1. ******************************************************************************* ******************************************************************************* * * * * * END OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* CPU and wall time for CC : 606.904 103.554 Date and time (Linux) : Wed Oct 9 17:25:57 2019 Host name : nazare077.cluster .-------------------------------------. | End of Coupled Cluster Section (CC) | `-------------------------------------' Total CPU time used in DALTON: 10 minutes 8 seconds Total wall time used in DALTON: 1 minute 44 seconds Date and time (Linux) : Wed Oct 9 17:25:57 2019 Host name : nazare077.cluster