************************************************************************ *************** 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 17:25:57 2019 Host name : nazare066.cluster * Work memory size : 6400000000 = 47.684 gigabytes. * Directories for basis set searches: 1) /home/CEISAM/jacquemin-d/TITOU/LIH/TZ-FC 2) /home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis Compilation information ----------------------- Who compiled | blondel-a Host | jaws.cluster System | Linux-3.10.0-862.9.1.el7.x86_64 CMake generator | Unix Makefiles Processor | x86_64 64-bit integers | ON MPI | OFF Fortran compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/ifort Fortran compiler version | ifort (IFORT) 18.0.3 20180410 C compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/icc C compiler version | icc (ICC) 18.0.3 20180410 C++ compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/icpc C++ compiler version | icpc (ICC) 18.0.3 20180410 Static linking | ON Last Git revision | 9303ffee678b31bc7478a34c517e03bc6fdd0083 Git branch | master Configuration time | 2018-07-26 15:11:23.544354 Content of the .dal input file ---------------------------------- **DALTON INPUT .RUN WAVE FUNCTIONS **INTEGRALS .DIPLEN .DEROVL .DERHAM **WAVE FUNCTIONS .CC *CC INP .CC2 .CCSD .CC3 .FREEZE 1 0 *CCEXCI .NCCEXCI 3 3 3 3 3 3 3 3 **END OF DALTON INPUT Content of the .mol file ---------------------------- BASIS cc-pVTZ CO/Scan Dalton Run w/o symmetry AtomTypes=2 Charge=0 Cartesian Charge=3.0 Atoms=1 Li 0.0000000 0.0000000000 0.000 Charge=1.0 Atoms=1 H 0.00000000 0.0000000000 2.400 ******************************************************************* *********** 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 -0.30144956 Isotope 1 1 : 0.00000000 0.00000000 2.09855044 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 -0.3014495571 H : 4 x 0.0000000000 5 y 0.0000000000 6 z 2.0985504429 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 : 1.270025 0.000000 Max interatomic separation is 1.2700 Angstrom ( 2.4000 Bohr) between atoms 2 and 1, "H " and "Li ". Min HX interatomic separation is 1.2700 Angstrom ( 2.4000 Bohr) Bond distances (Angstrom): -------------------------- atom 1 atom 2 distance ------ ------ -------- bond distance: H Li 1.270025 Principal moments of inertia (u*A**2) and principal axes -------------------------------------------------------- IA 0.000000 0.000000 0.000000 1.000000 IB 1.421406 0.000000 1.000000 0.000000 IC 1.421406 1.000000 0.000000 0.000000 Rotational constants -------------------- @ The molecule is linear. B = 355548.74 MHz ( 11.859830 cm-1) @ Nuclear repulsion energy : 1.250000000000 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 1.19420177 3.03535794 10.12486426 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 0.29 seconds Total CPU time used in HERMIT: 0.31 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 -2.495534 -0.577363 -0.165109 -0.065994 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 17:25:57 2019 Host name : nazare066.cluster Title lines from ".mol" input file: CO/Scan Dalton Run w/o symmetry Print level on unit LUPRI = 2 is 0 Print level on unit LUW4 = 2 is 5 @ (Integral direct) CC calculation. @ This is a combination run starting with @ a restricted, closed shell Hartree-Fock calculation Initial molecular orbitals are obtained according to ".MOSTART EWMO " input option Wave function specification ============================ For the specification of the Coupled Cluster: see later. @ Wave function type --- CC --- @ Number of closed shell electrons 4 @ Number of electrons in active shells 0 @ Total charge of the molecule 0 @ Spin multiplicity and 2 M_S 1 0 @ Total number of symmetries 4 (point group: C2v) @ Reference state symmetry 1 (irrep name : A1 ) Orbital specifications ====================== @ Abelian symmetry species All | 1 2 3 4 @ | A1 B1 B2 A2 --- | --- --- --- --- @ Total number of orbitals 50 | 24 11 11 4 @ Number of basis functions 50 | 24 11 11 4 ** Automatic occupation of RHF orbitals ** -- Initial occupation of symmetries is determined from extended Huckel guess. -- Initial occupation of symmetries is : @ Occupied SCF orbitals 2 | 2 0 0 0 Maximum number of Fock iterations 0 Maximum number of DIIS iterations 60 Maximum number of QC-SCF iterations 60 Threshold for SCF convergence 1.00D-06 Changes of defaults for CC: --------------------------- -Iterative triple excitations included -Implicit frozen core calculation -Excitation energies calculated *********************************************** ***** DIIS acceleration of SCF iterations ***** *********************************************** C1-DIIS algorithm; max error vectors = 8 Automatic occupation of symmetries with 4 electrons. Iter Total energy Error norm Delta(E) SCF occupation ----------------------------------------------------------------------------- Calculating AOSUPINT (Precalculated AO two-electron integrals are transformed to P-supermatrix elements. Threshold for discarding integrals : 1.00D-12 ) @ 1 -7.93106484012 6.88D-01 -7.93D+00 2 0 0 0 Virial theorem: -V/T = 1.947415 @ MULPOP Li 0.62; H -0.62; 1 Level shift: doubly occupied orbital energies shifted by -2.00D-01 ----------------------------------------------------------------------------- @ 2 -7.96319601483 1.42D-01 -3.21D-02 2 0 0 0 Virial theorem: -V/T = 1.972706 @ MULPOP Li 0.36; H -0.36; 2 Level shift: doubly occupied orbital energies shifted by -5.00D-02 ----------------------------------------------------------------------------- @ 3 -7.96576869315 2.56D-02 -2.57D-03 2 0 0 0 Virial theorem: -V/T = 1.976530 @ MULPOP Li 0.27; H -0.27; 3 Level shift: doubly occupied orbital energies shifted by -1.25D-02 ----------------------------------------------------------------------------- @ 4 -7.96593042057 5.08D-03 -1.62D-04 2 0 0 0 Virial theorem: -V/T = 1.976904 @ MULPOP Li 0.24; H -0.24; ----------------------------------------------------------------------------- @ 5 -7.96594261441 1.19D-03 -1.22D-05 2 0 0 0 Virial theorem: -V/T = 1.976922 @ MULPOP Li 0.24; H -0.24; ----------------------------------------------------------------------------- @ 6 -7.96594346034 2.60D-04 -8.46D-07 2 0 0 0 Virial theorem: -V/T = 1.976944 @ MULPOP Li 0.24; H -0.24; ----------------------------------------------------------------------------- @ 7 -7.96594349993 2.54D-05 -3.96D-08 2 0 0 0 Virial theorem: -V/T = 1.976952 @ MULPOP Li 0.24; H -0.24; ----------------------------------------------------------------------------- @ 8 -7.96594350019 2.28D-06 -2.57D-10 2 0 0 0 Virial theorem: -V/T = 1.976953 @ MULPOP Li 0.24; H -0.24; ----------------------------------------------------------------------------- @ 9 -7.96594350019 3.64D-07 -1.74D-12 2 0 0 0 @ *** DIIS converged in 9 iterations ! @ Converged SCF energy, gradient: -7.965943500190 3.64D-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 -2.42209387 -0.31703473 0.00420833 0.06894598 0.10690356 0.20223696 0.23325370 0.27249348 0.38840962 0.47109207 0.61816604 0.73136750 0.78464923 0.82694277 0.97270540 1.26047605 1.33216944 1.80391847 2.89485027 3.74580494 4.01292325 4.68509423 2 B1 0.03625196 0.12625042 0.23785463 0.37586339 0.72643947 0.74318243 0.76319481 0.95507184 1.48684032 3.74681713 4.53713387 3 B2 0.03625196 0.12625042 0.23785463 0.37586339 0.72643947 0.74318243 0.76319481 0.95507184 1.48684032 3.74681713 4.53713387 4 A2 0.23325370 0.73136750 0.78464923 3.74580494 E(LUMO) : 0.00420833 au (symmetry 1) - E(HOMO) : -0.31703473 au (symmetry 1) ------------------------------------------ gap : 0.32124305 au --- Writing SIRIFC interface file CPU and wall time for SCF : 0.190 0.024 .-----------------------------------. | --- Final results from SIRIUS --- | `-----------------------------------' @ Spin multiplicity: 1 @ Spatial symmetry: 1 ( irrep A1 in C2v ) @ Total charge of molecule: 0 @ Final HF energy: -7.965943500190 @ Nuclear repulsion: 1.250000000000 @ Electronic energy: -9.215943500190 @ Final gradient norm: 0.000000363931 Date and time (Linux) : Wed Oct 9 17:25:57 2019 Host name : nazare066.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 0.9916 -0.0116 -0.0263 0.0099 -0.0538 -0.0870 -0.0000 2 Li :s -0.0303 0.8402 0.1558 -0.0059 -0.9111 -0.7323 -0.0000 3 Li :s -0.0205 -0.1472 -0.3689 0.8727 -1.1106 -0.3273 0.0000 4 Li :s 0.0143 -0.3470 1.0999 -0.8637 2.8943 1.0313 0.0000 5 Li :pz -0.1390 0.8865 -0.3503 0.2139 0.6277 0.2982 0.0000 6 Li :pz 0.0685 -0.3778 0.1168 1.3003 0.4248 -0.9881 -0.0000 7 Li :pz 0.0541 -0.3321 -0.3973 -1.4965 -0.6248 0.3325 -0.0000 8 Li :dxx 0.0051 -0.0174 0.0236 0.0042 0.0510 0.1235 0.1229 9 Li :dyy 0.0051 -0.0174 0.0236 0.0042 0.0510 0.1235 -0.1229 10 Li :dzz -0.0056 0.0189 0.0206 -0.0502 0.1100 -0.0568 0.0000 11 Li :dxx 0.0033 -0.0180 -0.0775 -0.0229 -0.2740 -0.3861 -0.5828 12 Li :dyy 0.0033 -0.0180 -0.0775 -0.0229 -0.2740 -0.3861 0.5828 13 Li :dzz 0.0031 -0.0101 -0.0181 0.2622 -0.3975 0.5336 -0.0000 14 Li :fxxz 0.0033 -0.0087 -0.0022 -0.0229 -0.0190 0.0723 0.0234 15 Li :fyyz 0.0033 -0.0087 -0.0022 -0.0229 -0.0190 0.0723 -0.0234 16 Li :fzzz 0.0001 0.0002 0.0004 -0.0142 -0.0080 0.0646 0.0000 17 H :s 0.0069 0.7838 -0.1136 0.1110 0.0106 0.2887 0.0000 18 H :s 0.0339 -0.1374 0.0028 0.1609 -0.1153 -0.0987 -0.0000 19 H :s 0.0074 -0.0274 -0.0884 -0.8808 -0.0823 -0.2952 -0.0000 21 H :pz -0.0092 -0.0094 0.0038 -0.0185 0.0589 -0.0885 0.0000 24 H :dzz -0.0005 0.0039 0.0002 -0.0056 0.0003 0.0165 0.0000 Orbital 8 9 10 11 12 1 Li :s -0.0129 0.1193 0.0683 -0.1530 -0.0000 2 Li :s -0.0043 -0.5418 -0.0740 -0.4423 0.0000 3 Li :s 4.3933 1.1907 -5.8101 -1.9231 0.0000 4 Li :s -0.4299 -1.8147 -0.3439 0.5608 -0.0000 5 Li :pz -0.7930 0.6560 -3.9764 -0.7286 0.0000 6 Li :pz 4.8812 -0.2402 -0.5015 -1.1952 -0.0000 7 Li :pz -0.7189 -0.1698 1.6212 0.5394 -0.0000 8 Li :dxx 0.0672 -0.1334 -0.1389 0.4525 0.6067 9 Li :dyy 0.0672 -0.1334 -0.1389 0.4525 -0.6067 10 Li :dzz -0.1457 -0.4548 0.0495 -0.4161 0.0000 11 Li :dxx -0.3143 0.6285 0.5612 -0.2435 -0.3903 12 Li :dyy -0.3143 0.6285 0.5612 -0.2435 0.3903 13 Li :dzz 1.3725 1.0992 -1.1541 -0.0051 0.0000 14 Li :fxxz -0.0072 0.1213 -0.2923 0.0316 -0.2793 15 Li :fyyz -0.0072 0.1213 -0.2923 0.0316 0.2793 16 Li :fzzz 0.0165 0.0683 -0.2544 0.0954 0.0000 17 H :s -0.6082 -0.3223 0.3450 -0.0339 0.0000 18 H :s 0.9025 0.6624 -1.1187 -1.0067 -0.0000 19 H :s -6.1140 -1.3176 8.7974 3.0536 -0.0000 20 H :pz 0.0025 0.0167 0.0323 0.0257 -0.0000 21 H :pz -0.0098 -0.1591 0.0198 -0.2685 0.0000 22 H :dxx -0.0292 -0.0142 0.0410 0.0470 0.0039 23 H :dyy -0.0292 -0.0142 0.0410 0.0470 -0.0039 24 H :dzz -0.0295 -0.0128 0.0309 0.0559 0.0000 Molecular orbitals for symmetry species 2 (B1 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 Li :px 0.3463 -0.2993 0.2781 -3.6100 -0.0229 0.5385 0.0000 2 Li :px -0.4754 -1.6133 0.0390 4.0630 0.0841 -0.3798 -0.0000 3 Li :px 1.0094 1.2504 -0.1767 0.6233 -0.0133 -0.1819 -0.0000 4 Li :dxz 0.0219 -0.0116 -0.2679 0.0937 -0.8711 1.2210 0.0000 5 Li :dxz -0.0923 0.1835 1.1419 -0.0036 0.6595 -0.6517 0.0000 6 Li :fxxx 0.0160 0.0569 0.0082 -0.1962 -0.1294 -0.1145 -0.2041 7 Li :fxyy 0.0160 0.0569 0.0082 -0.1962 -0.1294 -0.1145 0.6124 8 Li :fxzz 0.0196 0.0533 -0.0529 -0.2142 0.5224 0.5273 -0.0000 9 H :px 0.0014 -0.0019 0.0051 -0.0068 0.0182 0.0349 -0.0000 10 H :px 0.0000 -0.0131 0.0574 0.0030 -0.2282 -0.2786 0.0000 11 H :dxz 0.0004 -0.0017 -0.0118 0.0067 0.0029 0.0338 0.0000 Orbital 8 9 10 1 Li :px -5.7138 -3.1537 1.5539 2 Li :px 1.5097 1.8205 -0.7615 3 Li :px 2.6140 1.1706 -0.6088 4 Li :dxz 0.1024 -1.3409 0.3290 5 Li :dxz -0.0056 0.1660 -0.2016 6 Li :fxxx 0.4269 0.1004 -0.0567 7 Li :fxyy 0.4269 0.1004 -0.0567 8 Li :fxzz 0.4684 -0.6188 -0.0143 9 H :px 0.0114 -0.1425 -0.3854 10 H :px -0.1475 2.1709 0.0087 11 H :dxz 0.0003 -0.0106 0.9855 Molecular orbitals for symmetry species 3 (B2 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 Li :py 0.3463 -0.2993 0.2781 -3.6100 -0.0229 0.5385 0.0000 2 Li :py -0.4754 -1.6133 0.0390 4.0630 0.0841 -0.3798 -0.0000 3 Li :py 1.0094 1.2504 -0.1767 0.6233 -0.0133 -0.1819 -0.0000 4 Li :dyz 0.0219 -0.0116 -0.2679 0.0937 -0.8711 1.2210 0.0000 5 Li :dyz -0.0923 0.1835 1.1419 -0.0036 0.6595 -0.6517 -0.0000 6 Li :fxxy 0.0160 0.0569 0.0082 -0.1962 -0.1294 -0.1145 0.6124 7 Li :fyyy 0.0160 0.0569 0.0082 -0.1962 -0.1294 -0.1145 -0.2041 8 Li :fyzz 0.0196 0.0533 -0.0529 -0.2142 0.5224 0.5273 -0.0000 9 H :py 0.0014 -0.0019 0.0051 -0.0068 0.0182 0.0349 -0.0000 10 H :py 0.0000 -0.0131 0.0574 0.0030 -0.2282 -0.2786 -0.0000 11 H :dyz 0.0004 -0.0017 -0.0118 0.0067 0.0029 0.0338 0.0000 Orbital 8 9 10 1 Li :py -5.7138 -3.1537 1.5539 2 Li :py 1.5097 1.8205 -0.7615 3 Li :py 2.6140 1.1706 -0.6088 4 Li :dyz 0.1024 -1.3409 0.3290 5 Li :dyz -0.0056 0.1660 -0.2016 6 Li :fxxy 0.4269 0.1004 -0.0567 7 Li :fyyy 0.4269 0.1004 -0.0567 8 Li :fyzz 0.4684 -0.6188 -0.0143 9 H :py 0.0114 -0.1425 -0.3854 10 H :py -0.1475 2.1709 0.0087 11 H :dyz 0.0003 -0.0106 0.9855 Molecular orbitals for symmetry species 4 (A2 ) ------------------------------------------------ Orbital 1 2 3 4 1 Li :dxy -0.2458 -1.2135 -0.8056 -0.1685 2 Li :dxy 1.1656 0.7806 0.4610 0.0573 3 Li :fxyz -0.0469 0.5586 -0.8332 -0.2013 4 H :dxy 0.0039 -0.0079 0.0193 1.0328 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 17:25:57 2019 Host name : nazare066.cluster NOTE: 1 informational messages have been issued. Check output, result, and error files for "INFO". .---------------------------------------. | End of Wave Function Section (SIRIUS) | `---------------------------------------' .------------------------------------------. | Starting in Coupled Cluster Section (CC) | `------------------------------------------' ******************************************************************************* ******************************************************************************* * * * * * START OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* I am freezing! Freezing HF-orbital 1 of symmetry 1 and with orbital energy -2.4221 In total frozen-core per symmetry-class: 1 0 0 0 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 22 Number of t2 amplitudes : 395 Total number of amplitudes in ccsd : 417 Iter. 1: Coupled cluster MP2 energy : -7.9941935615191158 Iter. 1: Coupled cluster CC2 energy : -7.9941912135879480 Iter. 2: Coupled cluster CC2 energy : -7.9942590593020446 Iter. 3: Coupled cluster CC2 energy : -7.9942618422253604 Iter. 4: Coupled cluster CC2 energy : -7.9942606806254570 Iter. 5: Coupled cluster CC2 energy : -7.9942610992718874 Iter. 6: Coupled cluster CC2 energy : -7.9942611361616764 Iter. 7: Coupled cluster CC2 energy : -7.9942611288833207 CC2 energy converged to within 0.10D-07 is -7.994261128883 Final 2-norm of the CC vector function: 1.48596448D-06 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -7.9659435002 Total MP2 energy: -7.9941935615 Total CC2 energy: -7.9942611289 +--------------------------------------------+ ! Calculating singlet intermediates for CCLR ! +--------------------------------------------+ E-intermediates calculated Fock-intermediate calculated ******************************************************************* * * *---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------* * * *---------- CALCULATION OF EXCITATION ENERGIES >---------* * * ******************************************************************* +--------------------------+ ! CC2 Excitation Energies ! +--------------------------+ -------------------------- Symmetry class Nr.: 1 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 417 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 1 Start vector guessed from diagonal ... selected element no. 2 Start vector guessed from diagonal ... selected element no. 3 SYMMETRY CLASS NR. 1 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1548871069 4.2146925743 2 0.2489840159 6.7751997175 3 0.2710542247 7.3757606492 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -7.839374022009156 @@ 1 2 -7.745277113029975 @@ 1 3 -7.723206904212612 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.2147 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.2663 % Double Excitation Contribution : 3.7337 % ||T1||/||T2|| : 5.0777 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 1 | 1 | | 0.897175 | | 1 1 | 2 1 | 2 | | -0.201017 | | 1 1 | 3 1 | 3 | | -0.315988 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.078124 | | 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.098751 | | 1 1 1 1 | 4 1 1 1 | 4 1 | 7 | 0.074253 | | 1 1 1 1 | 6 1 1 1 | 6 1 | 16 | -0.061514 | | 1 1 1 1 | 9 1 1 1 | 9 1 | 37 | -0.063596 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9871 Printed all single excitations greater than 0.196231 Printed all double excitations greater than 0.038645 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.7752 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.3813 % Double Excitation Contribution : 3.6187 % ||T1||/||T2|| : 5.1608 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 1 | 2 | | 0.896064 | | 1 1 | 3 1 | 3 | | -0.374673 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.055024 | | 1 1 1 1 | 2 2 1 1 | 2 2 | 3 | 0.092921 | | 1 1 1 1 | 3 2 1 1 | 3 2 | 5 | -0.054932 | | 1 1 1 1 | 4 2 1 1 | 4 2 | 8 | 0.056190 | | 1 1 1 1 | 6 2 1 1 | 6 2 | 17 | -0.078869 | | 1 1 1 1 | 9 2 1 1 | 9 2 | 38 | -0.057145 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9852 Printed all single excitations greater than 0.196348 Printed all double excitations greater than 0.038046 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.3758 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.9579 % Double Excitation Contribution : 4.0421 % ||T1||/||T2|| : 4.8723 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 1 | 1 | | 0.381806 | | 1 1 | 2 1 | 2 | | 0.310874 | | 1 1 | 3 1 | 3 | | 0.827174 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.042893 | | 1 1 1 1 | 3 1 1 1 | 3 1 | 4 | -0.083705 | | 1 1 1 1 | 3 2 1 1 | 3 2 | 5 | 0.081479 | | 1 1 1 1 | 4 3 1 1 | 4 3 | 9 | 0.068188 | | 1 1 1 1 | 6 3 1 1 | 6 3 | 18 | -0.065205 | | 1 1 1 1 | 9 3 1 1 | 9 3 | 39 | -0.063026 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9772 Printed all single excitations greater than 0.195916 Printed all double excitations greater than 0.040210 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 812 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 1 Start vector guessed from diagonal ... selected element no. 2 Start vector guessed from diagonal ... selected element no. 3 SYMMETRY CLASS NR. 1 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1366134381 3.7174407511 2 0.2249413306 6.1209649704 3 0.2698870970 7.3440014896 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -7.857647690830424 @@ 1 2 -7.769319798330219 @@ 1 3 -7.724374031890200 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.7174 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.5026 % Double Excitation Contribution (+/-): 0.0000 % / 0.4974 % ||T1||/||T2|| : 14.1440 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 1 | 1 | | 0.850553 | | 1 1 | 2 1 | 2 | | -0.358390 | | 1 1 | 3 1 | 3 | | -0.250490 | | 1 1 | 4 1 | 4 | | -0.217745 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.026977 | | 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | 0.029191 | | 1 1 1 1 | 6 1 1 1 | 6 1 | (-) 16 | -0.026575 | | 1 1 1 1 | 7 1 1 1 | 7 1 | (-) 22 | -0.014215 | | 1 1 1 1 | 9 1 1 1 | 9 1 | (-) 37 | -0.031300 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9826 Printed all single excitations greater than 0.199502 Printed all double excitations greater than 0.014105 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.1210 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3203 % Double Excitation Contribution (+/-): 0.0000 % / 0.6797 % ||T1||/||T2|| : 12.0878 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 1 | 1 | | 0.287561 | | 1 1 | 2 1 | 2 | | 0.793624 | | 1 1 | 3 1 | 3 | | -0.410624 | | 1 1 | 6 1 | 6 | | -0.261965 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.045402 | | 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | 0.017673 | | 1 1 1 1 | 4 2 1 1 | 4 2 | (-) 8 | 0.021497 | | 1 1 1 1 | 6 2 1 1 | 6 2 | (-) 17 | -0.026289 | | 1 1 1 1 | 9 2 1 1 | 9 2 | (-) 38 | -0.026930 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9767 Printed all single excitations greater than 0.199319 Printed all double excitations greater than 0.016489 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.3440 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9867 % Double Excitation Contribution (+/-): 0.0000 % / 1.0133 % ||T1||/||T2|| : 9.8839 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 1 | 1 | | 0.412751 | | 1 1 | 2 1 | 2 | | 0.254334 | | 1 1 | 3 1 | 3 | | 0.831683 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.041520 | | 1 1 1 1 | 3 1 1 1 | 3 1 | (-) 4 | 0.030250 | | 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | 0.024836 | | 1 1 1 1 | 6 1 1 1 | 6 1 | (-) 16 | -0.023545 | | 1 1 1 1 | 3 2 1 1 | 3 2 | (-) 5 | -0.041387 | | 1 1 1 1 | 4 3 1 1 | 4 3 | (-) 9 | 0.032918 | | 1 1 1 1 | 6 3 1 1 | 6 3 | (-) 18 | -0.029903 | | 1 1 1 1 | 9 3 1 1 | 9 3 | (-) 39 | -0.030673 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9671 Printed all single excitations greater than 0.198984 Printed all double excitations greater than 0.020132 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 297 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 1 Start vector guessed from diagonal ... selected element no. 2 Start vector guessed from diagonal ... selected element no. 3 SYMMETRY CLASS NR. 2 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1909804335 5.1968419513 2 0.2765084406 7.5241774145 3 0.3547157971 9.6523078411 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -7.803280695427626 @@ 2 2 -7.717752688281217 @@ 2 3 -7.639545331751030 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.1968 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.5976 % Double Excitation Contribution : 4.4024 % ||T1||/||T2|| : 4.6599 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 1 | 1 | | 0.822624 | | 2 1 | 2 1 | 2 | | -0.502256 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.077901 | | 2 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.087277 | | 2 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.073149 | | 2 1 1 1 | 6 1 1 1 | 6 1 | 6 | -0.064499 | | 2 1 1 1 | 9 1 1 1 | 9 1 | 9 | -0.062245 | | 2 1 1 1 | 1 3 1 1 | 1 3 | 23 | 0.048196 | | 2 1 1 1 | 2 3 1 1 | 2 3 | 24 | -0.043818 | | 2 1 1 1 | 4 3 1 1 | 4 3 | 26 | -0.051125 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9813 Printed all single excitations greater than 0.195548 Printed all double excitations greater than 0.041964 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.5242 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.7417 % Double Excitation Contribution : 4.2583 % ||T1||/||T2|| : 4.7417 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 1 | 1 | | 0.521202 | | 2 1 | 2 1 | 2 | | 0.801070 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.050589 | | 2 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.069772 | | 2 1 1 1 | 6 1 1 1 | 6 1 | 6 | -0.051743 | | 2 1 1 1 | 1 3 1 1 | 1 3 | 23 | -0.067847 | | 2 1 1 1 | 2 3 1 1 | 2 3 | 24 | 0.074687 | | 2 1 1 1 | 4 3 1 1 | 4 3 | 26 | 0.070779 | | 2 1 1 1 | 6 3 1 1 | 6 3 | 28 | -0.058174 | | 2 1 1 1 | 9 3 1 1 | 9 3 | 31 | -0.064742 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9727 Printed all single excitations greater than 0.195695 Printed all double excitations greater than 0.041271 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.6523 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.2238 % Double Excitation Contribution : 3.7762 % ||T1||/||T2|| : 5.0480 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 3 1 | 3 | | 0.966689 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 5 1 1 | 1 5 | 45 | -0.061037 | | 2 1 1 1 | 2 5 1 1 | 2 5 | 46 | 0.083912 | | 2 1 1 1 | 4 5 1 1 | 4 5 | 48 | 0.065894 | | 2 1 1 1 | 6 5 1 1 | 6 5 | 50 | -0.085297 | | 2 1 1 1 | 7 5 1 1 | 7 5 | 51 | -0.042838 | | 2 1 1 1 | 9 5 1 1 | 9 5 | 53 | -0.067250 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9814 Printed all single excitations greater than 0.196187 Printed all double excitations greater than 0.038865 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 583 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 1 Start vector guessed from diagonal ... selected element no. 2 Start vector guessed from diagonal ... selected element no. 3 SYMMETRY CLASS NR. 2 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1706514876 4.6436631964 2 0.2670763548 7.2675173043 3 0.3341356873 9.0922945652 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -7.823609641234504 @@ 2 2 -7.727184774067920 @@ 2 3 -7.660125441589189 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.6437 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4580 % Double Excitation Contribution (+/-): 0.0000 % / 0.5420 % ||T1||/||T2|| : 13.5459 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 1 | 1 | | 0.732104 | | 2 1 | 2 1 | 2 | | -0.588237 | | 2 1 | 3 1 | 3 | | 0.278101 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.023714 | | 2 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.030503 | | 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.023482 | | 2 1 1 1 | 6 1 1 1 | 6 1 | (-) 6 | 0.025437 | | 2 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | 0.024686 | | 2 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | 0.016033 | | 2 1 1 1 | 9 3 1 1 | 9 3 | (-) 31 | -0.017070 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9814 Printed all single excitations greater than 0.199457 Printed all double excitations greater than 0.014725 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.2675 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0182 % Double Excitation Contribution (+/-): 0.0000 % / 0.9818 % ||T1||/||T2|| : 10.0428 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 1 | 1 | | 0.665328 | | 2 1 | 2 1 | 2 | | 0.670198 | | 2 1 | 3 1 | 3 | | -0.217189 | | 2 1 | 4 1 | 4 | | 0.209701 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.032329 | | 2 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.040646 | | 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.029909 | | 2 1 1 1 | 6 1 1 1 | 6 1 | (-) 6 | 0.032745 | | 2 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | 0.027159 | | 2 1 1 1 | 1 3 1 1 | 1 3 | (-) 23 | 0.025301 | | 2 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | -0.030969 | | 2 1 1 1 | 4 3 1 1 | 4 3 | (-) 26 | -0.021629 | | 2 1 1 1 | 6 3 1 1 | 6 3 | (-) 28 | 0.022744 | | 2 1 1 1 | 9 3 1 1 | 9 3 | (-) 31 | 0.021157 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9957 Printed all single excitations greater than 0.199016 Printed all double excitations greater than 0.019817 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.0923 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2680 % Double Excitation Contribution (+/-): 0.0000 % / 0.7320 % ||T1||/||T2|| : 11.6452 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 2 1 | 2 | | 0.355283 | | 2 1 | 3 1 | 3 | | 0.916961 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | -0.021055 | | 2 1 1 1 | 4 3 1 1 | 4 3 | (-) 26 | -0.018694 | | 2 1 1 1 | 6 3 1 1 | 6 3 | (-) 28 | 0.018747 | | 2 1 1 1 | 1 5 1 1 | 1 5 | (-) 45 | 0.032697 | | 2 1 1 1 | 2 5 1 1 | 2 5 | (-) 46 | -0.035537 | | 2 1 1 1 | 4 5 1 1 | 4 5 | (-) 48 | -0.028989 | | 2 1 1 1 | 6 5 1 1 | 6 5 | (-) 50 | 0.025245 | | 2 1 1 1 | 9 5 1 1 | 9 5 | (-) 53 | 0.028944 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9863 Printed all single excitations greater than 0.199267 Printed all double excitations greater than 0.017111 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 297 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 1 Start vector guessed from diagonal ... selected element no. 2 Start vector guessed from diagonal ... selected element no. 3 SYMMETRY CLASS NR. 3 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1909804335 5.1968419513 2 0.2765084406 7.5241774145 3 0.3547157971 9.6523078411 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -7.803280695427625 @@ 3 2 -7.717752688281217 @@ 3 3 -7.639545331751030 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.1968 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.5976 % Double Excitation Contribution : 4.4024 % ||T1||/||T2|| : 4.6599 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 1 | 1 | | 0.822624 | | 3 1 | 2 1 | 2 | | -0.502256 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.077901 | | 3 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.087277 | | 3 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.073149 | | 3 1 1 1 | 6 1 1 1 | 6 1 | 6 | -0.064499 | | 3 1 1 1 | 9 1 1 1 | 9 1 | 9 | -0.062245 | | 3 1 1 1 | 1 3 1 1 | 1 3 | 23 | 0.048196 | | 3 1 1 1 | 2 3 1 1 | 2 3 | 24 | -0.043818 | | 3 1 1 1 | 4 3 1 1 | 4 3 | 26 | -0.051125 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9813 Printed all single excitations greater than 0.195548 Printed all double excitations greater than 0.041964 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.5242 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.7417 % Double Excitation Contribution : 4.2583 % ||T1||/||T2|| : 4.7417 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 1 | 1 | | 0.521202 | | 3 1 | 2 1 | 2 | | 0.801070 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.050589 | | 3 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.069772 | | 3 1 1 1 | 6 1 1 1 | 6 1 | 6 | -0.051743 | | 3 1 1 1 | 1 3 1 1 | 1 3 | 23 | -0.067847 | | 3 1 1 1 | 2 3 1 1 | 2 3 | 24 | 0.074687 | | 3 1 1 1 | 4 3 1 1 | 4 3 | 26 | 0.070779 | | 3 1 1 1 | 6 3 1 1 | 6 3 | 28 | -0.058174 | | 3 1 1 1 | 9 3 1 1 | 9 3 | 31 | -0.064742 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9727 Printed all single excitations greater than 0.195695 Printed all double excitations greater than 0.041271 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.6523 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.2238 % Double Excitation Contribution : 3.7762 % ||T1||/||T2|| : 5.0480 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 3 1 | 3 | | 0.966689 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 5 1 1 | 1 5 | 45 | -0.061037 | | 3 1 1 1 | 2 5 1 1 | 2 5 | 46 | 0.083912 | | 3 1 1 1 | 4 5 1 1 | 4 5 | 48 | 0.065894 | | 3 1 1 1 | 6 5 1 1 | 6 5 | 50 | -0.085297 | | 3 1 1 1 | 7 5 1 1 | 7 5 | 51 | -0.042838 | | 3 1 1 1 | 9 5 1 1 | 9 5 | 53 | -0.067250 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9814 Printed all single excitations greater than 0.196187 Printed all double excitations greater than 0.038865 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 583 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 1 Start vector guessed from diagonal ... selected element no. 2 Start vector guessed from diagonal ... selected element no. 3 SYMMETRY CLASS NR. 3 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1706514876 4.6436631964 2 0.2670763548 7.2675173043 3 0.3341356873 9.0922945652 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -7.823609641234504 @@ 3 2 -7.727184774067921 @@ 3 3 -7.660125441589190 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.6437 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4580 % Double Excitation Contribution (+/-): 0.0000 % / 0.5420 % ||T1||/||T2|| : 13.5459 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 1 | 1 | | 0.732104 | | 3 1 | 2 1 | 2 | | -0.588237 | | 3 1 | 3 1 | 3 | | 0.278101 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.023714 | | 3 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.030503 | | 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.023482 | | 3 1 1 1 | 6 1 1 1 | 6 1 | (-) 6 | 0.025437 | | 3 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | 0.024686 | | 3 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | 0.016033 | | 3 1 1 1 | 9 3 1 1 | 9 3 | (-) 31 | -0.017070 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9814 Printed all single excitations greater than 0.199457 Printed all double excitations greater than 0.014725 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.2675 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0182 % Double Excitation Contribution (+/-): 0.0000 % / 0.9818 % ||T1||/||T2|| : 10.0428 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 1 | 1 | | 0.665328 | | 3 1 | 2 1 | 2 | | 0.670198 | | 3 1 | 3 1 | 3 | | -0.217189 | | 3 1 | 4 1 | 4 | | 0.209701 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.032329 | | 3 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.040646 | | 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.029909 | | 3 1 1 1 | 6 1 1 1 | 6 1 | (-) 6 | 0.032745 | | 3 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | 0.027159 | | 3 1 1 1 | 1 3 1 1 | 1 3 | (-) 23 | 0.025301 | | 3 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | -0.030969 | | 3 1 1 1 | 4 3 1 1 | 4 3 | (-) 26 | -0.021629 | | 3 1 1 1 | 6 3 1 1 | 6 3 | (-) 28 | 0.022744 | | 3 1 1 1 | 9 3 1 1 | 9 3 | (-) 31 | 0.021157 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9957 Printed all single excitations greater than 0.199016 Printed all double excitations greater than 0.019817 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.0923 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2680 % Double Excitation Contribution (+/-): 0.0000 % / 0.7320 % ||T1||/||T2|| : 11.6452 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 2 1 | 2 | | 0.355283 | | 3 1 | 3 1 | 3 | | 0.916961 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | -0.021055 | | 3 1 1 1 | 4 3 1 1 | 4 3 | (-) 26 | -0.018694 | | 3 1 1 1 | 6 3 1 1 | 6 3 | (-) 28 | 0.018747 | | 3 1 1 1 | 1 5 1 1 | 1 5 | (-) 45 | 0.032697 | | 3 1 1 1 | 2 5 1 1 | 2 5 | (-) 46 | -0.035537 | | 3 1 1 1 | 4 5 1 1 | 4 5 | (-) 48 | -0.028989 | | 3 1 1 1 | 6 5 1 1 | 6 5 | (-) 50 | 0.025245 | | 3 1 1 1 | 9 5 1 1 | 9 5 | (-) 53 | 0.028944 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9863 Printed all single excitations greater than 0.199267 Printed all double excitations greater than 0.017111 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 213 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 1 Start vector guessed from diagonal ... selected element no. 5 Start vector guessed from diagonal ... selected element no. 16 SYMMETRY CLASS NR. 4 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3495674181 9.5122133215 2 0.7067811361 19.2324930466 3 0.7870714443 21.4173034722 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -7.644693710772067 @@ 4 2 -7.287479992790995 @@ 4 3 -7.207189684560791 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.5122 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.6315 % Double Excitation Contribution : 4.3685 % ||T1||/||T2|| : 4.6788 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 1 | 1 | | 0.974529 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 1 1 1 | 1 1 | 122 | -0.082299 | | 4 1 1 1 | 2 1 1 1 | 2 1 | 123 | 0.092706 | | 4 1 1 1 | 4 1 1 1 | 4 1 | 125 | 0.086105 | | 4 1 1 1 | 2 2 1 1 | 2 2 | 127 | -0.071499 | | 4 1 1 1 | 1 3 1 1 | 1 3 | 130 | -0.070458 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9912 Printed all single excitations greater than 0.195583 Printed all double excitations greater than 0.041802 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.2325 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0582 % Double Excitation Contribution : 99.9418 % ||T1||/||T2|| : 0.0241 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 1 | 1 | | 0.023539 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 1 1 | 1 1 | 1 | 0.999637 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9999 Printed all single excitations greater than 0.004825 Printed all double excitations greater than 0.199942 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 21.4173 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 65.2216 % Double Excitation Contribution : 34.7784 % ||T1||/||T2|| : 1.3694 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 2 1 | 2 | | 0.573408 | | 4 1 | 3 1 | 3 | | 0.562761 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | -0.382592 | | 3 2 1 1 | 1 2 1 1 | 1 2 | 12 | -0.382593 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9686 Printed all single excitations greater than 0.161520 Printed all double excitations greater than 0.117946 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 422 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 1 Start vector guessed from diagonal ... selected element no.214 Start vector guessed from diagonal ... selected element no.225 SYMMETRY CLASS NR. 4 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3500675109 9.5258215398 2 0.7065733835 19.2268398117 3 0.7895064042 21.4835620999 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -7.644193617936848 @@ 4 2 -7.287687745354678 @@ 4 3 -7.204754724721608 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.5258 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2268 % Double Excitation Contribution (+/-): 0.0000 % / 0.7732 % ||T1||/||T2|| : 11.3285 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 1 | 1 | | 0.991701 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 1 1 1 | 1 1 | (-) 122 | 0.034788 | | 4 1 1 1 | 2 1 1 1 | 2 1 | (-) 123 | -0.041987 | | 4 1 1 1 | 4 1 1 1 | 4 1 | (-) 125 | -0.034869 | | 4 1 1 1 | 2 2 1 1 | 2 2 | (-) 127 | 0.034771 | | 4 1 1 1 | 1 3 1 1 | 1 3 | (-) 130 | 0.035259 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9950 Printed all single excitations greater than 0.199225 Printed all double excitations greater than 0.017586 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.2268 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0000 % Double Excitation Contribution (+/-): 0.0000 % / 100.0000 % ||T1||/||T2|| : 0.0000 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 1.000000 | +=============================================================================+ Norm of Printed Amplitude Vector : 1.0000 Printed all single excitations greater than 0.001000 Printed all double excitations greater than 0.200000 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 21.4836 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.8941 % Double Excitation Contribution (+/-): 0.0000 % / 4.1059 % ||T1||/||T2|| : 4.8327 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 2 1 | 2 | | -0.575507 | | 4 1 | 3 1 | 3 | | -0.788836 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.130473 | | 3 2 1 1 | 1 2 1 1 | 1 2 | (-) 12 | -0.130488 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9937 Printed all single excitations greater than 0.195851 Printed all double excitations greater than 0.040526 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 22 Number of t2 amplitudes : 395 Total number of amplitudes in ccsd : 417 Iter. 1: Coupled cluster RSTAR energy : -7.9942611288833207 Iter. 1: Coupled cluster CCSD energy : -7.9997095952754300 Iter. 2: Coupled cluster CCSD energy : -8.0023329691029144 Iter. 3: Coupled cluster CCSD energy : -8.0023988420249346 Iter. 4: Coupled cluster CCSD energy : -8.0024348621276591 Iter. 5: Coupled cluster CCSD energy : -8.0024330452012276 Iter. 6: Coupled cluster CCSD energy : -8.0024334281762943 Iter. 7: Coupled cluster CCSD energy : -8.0024352543478336 Iter. 8: Coupled cluster CCSD energy : -8.0024356203202291 Iter. 9: Coupled cluster CCSD energy : -8.0024355195987127 Iter. 10: Coupled cluster CCSD energy : -8.0024354765657026 Iter. 11: Coupled cluster CCSD energy : -8.0024354691097699 CCSD energy converged to within 0.10D-07 is -8.002435469110 Final 2-norm of the CC vector function: 7.20711816D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -7.9659435002 Total RSTAR energy: -7.9942611289 Total CCSD energy: -8.0024354691 +--------------------------------------------+ ! Calculating singlet intermediates for CCLR ! +--------------------------------------------+ E-intermediates calculated Fock-intermediate calculated Gamma-intermediate calculated BF-intermediate calculated C-intermediate calculated D-intermediate calculated +--------------------------------------------+ ! Calculating triplet intermediates for CCLR ! +--------------------------------------------+ Triplet D and CD intermediate calculated ******************************************************************* * * *---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------* * * *---------- CALCULATION OF EXCITATION ENERGIES >---------* * * ******************************************************************* +---------------------------+ ! CCSD Excitation Energies ! +---------------------------+ -------------------------- Symmetry class Nr.: 1 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 417 Converging for 3 roots. Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 1 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1464319341 3.9846156199 2 0.2411127770 6.5610124125 3 0.2654149928 7.2223093454 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -7.856003534992080 @@ 1 2 -7.761322692122347 @@ 1 3 -7.737020476264576 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.9846 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.4430 % Double Excitation Contribution : 8.5570 % ||T1||/||T2|| : 3.2690 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 1 | 1 | | 0.869511 | | 1 1 | 2 1 | 2 | | -0.207242 | | 1 1 | 3 1 | 3 | | -0.311097 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.094003 | | 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.134853 | | 1 1 1 1 | 4 1 1 1 | 4 1 | 7 | 0.115146 | | 1 1 1 1 | 6 1 1 1 | 6 1 | 16 | -0.105814 | | 1 1 1 1 | 9 1 1 1 | 9 1 | 37 | -0.113939 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9799 Printed all single excitations greater than 0.191252 Printed all double excitations greater than 0.058505 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.5610 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.0076 % Double Excitation Contribution : 7.9924 % ||T1||/||T2|| : 3.3929 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 1 | 2 | | 0.866058 | | 1 1 | 3 1 | 3 | | -0.382358 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.078496 | | 1 1 1 1 | 2 2 1 1 | 2 2 | 3 | 0.116148 | | 1 1 1 1 | 4 2 1 1 | 4 2 | 8 | 0.090390 | | 1 1 1 1 | 6 2 1 1 | 6 2 | 17 | -0.127963 | | 1 1 1 1 | 9 2 1 1 | 9 2 | 38 | -0.104518 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9754 Printed all single excitations greater than 0.191841 Printed all double excitations greater than 0.056542 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.2223 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.1844 % Double Excitation Contribution : 7.8156 % ||T1||/||T2|| : 3.4344 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 1 | 1 | | 0.388369 | | 1 1 | 2 1 | 2 | | 0.313913 | | 1 1 | 3 1 | 3 | | 0.799372 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 1 1 | 3 1 | 4 | -0.089599 | | 1 1 1 1 | 3 2 1 1 | 3 2 | 5 | 0.104795 | | 1 1 1 1 | 4 3 1 1 | 4 3 | 9 | 0.095136 | | 1 1 1 1 | 6 3 1 1 | 6 3 | 18 | -0.098329 | | 1 1 1 1 | 9 3 1 1 | 9 3 | 39 | -0.105985 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9682 Printed all single excitations greater than 0.192025 Printed all double excitations greater than 0.055913 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 812 Converging for 3 roots. Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 1 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1338031887 3.6409699754 2 0.2214360616 6.0255817500 3 0.2642168796 7.1897070266 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -7.868632280441509 @@ 1 2 -7.780999407514270 @@ 1 3 -7.738218589472916 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.6410 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7741 % Double Excitation Contribution (+/-): 0.0000 % / 1.2259 % ||T1||/||T2|| : 8.9763 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 1 | 1 | | 0.857690 | | 1 1 | 2 1 | 2 | | -0.335048 | | 1 1 | 3 1 | 3 | | -0.265979 | | 1 1 | 4 1 | 4 | | -0.204476 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.037629 | | 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | 0.040599 | | 1 1 1 1 | 6 1 1 1 | 6 1 | (-) 16 | -0.044168 | | 1 1 1 1 | 9 1 1 1 | 9 1 | (-) 37 | -0.052157 | | 1 1 1 1 | 12 1 1 1 | 12 1 | (-) 67 | 0.023534 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9842 Printed all single excitations greater than 0.198770 Printed all double excitations greater than 0.022144 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.0256 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4602 % Double Excitation Contribution (+/-): 0.0000 % / 1.5398 % ||T1||/||T2|| : 7.9965 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 1 | 1 | | 0.233733 | | 1 1 | 2 1 | 2 | | 0.808339 | | 1 1 | 3 1 | 3 | | -0.412479 | | 1 1 | 6 1 | 6 | | -0.256967 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.057965 | | 1 1 1 1 | 6 1 1 1 | 6 1 | (-) 16 | -0.027111 | | 1 1 1 1 | 3 2 1 1 | 3 2 | (-) 5 | 0.024920 | | 1 1 1 1 | 4 2 1 1 | 4 2 | (-) 8 | 0.035122 | | 1 1 1 1 | 6 2 1 1 | 6 2 | (-) 17 | -0.037399 | | 1 1 1 1 | 9 2 1 1 | 9 2 | (-) 38 | -0.045535 | | 1 1 1 1 | 6 3 1 1 | 6 3 | (-) 18 | 0.025729 | | 1 1 1 1 | 9 3 1 1 | 9 3 | (-) 39 | 0.025647 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9772 Printed all single excitations greater than 0.198454 Printed all double excitations greater than 0.024818 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.1897 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9148 % Double Excitation Contribution (+/-): 0.0000 % / 2.0852 % ||T1||/||T2|| : 6.8524 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 1 | 1 | | 0.417167 | | 1 1 | 2 1 | 2 | | 0.272923 | | 1 1 | 3 1 | 3 | | 0.819307 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.044808 | | 1 1 1 1 | 3 1 1 1 | 3 1 | (-) 4 | 0.042400 | | 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | 0.032733 | | 1 1 1 1 | 6 1 1 1 | 6 1 | (-) 16 | -0.032778 | | 1 1 1 1 | 9 1 1 1 | 9 1 | (-) 37 | -0.030312 | | 1 1 1 1 | 3 2 1 1 | 3 2 | (-) 5 | -0.053146 | | 1 1 1 1 | 4 3 1 1 | 4 3 | (-) 9 | 0.047491 | | 1 1 1 1 | 6 3 1 1 | 6 3 | (-) 18 | -0.049090 | | 1 1 1 1 | 9 3 1 1 | 9 3 | (-) 39 | -0.052777 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9679 Printed all single excitations greater than 0.197904 Printed all double excitations greater than 0.028881 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 297 Converging for 3 roots. Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 2 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1826906333 4.9712650139 2 0.2701249104 7.3504727223 3 0.3454986270 9.4014958844 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -7.819744835823265 @@ 2 2 -7.732310558682100 @@ 2 3 -7.656936842069878 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.9713 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.9815 % Double Excitation Contribution : 9.0185 % ||T1||/||T2|| : 3.1762 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 1 | 1 | | 0.791812 | | 2 1 | 2 1 | 2 | | -0.503036 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.091419 | | 2 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.108601 | | 2 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.097271 | | 2 1 1 1 | 6 1 1 1 | 6 1 | 6 | -0.100764 | | 2 1 1 1 | 9 1 1 1 | 9 1 | 9 | -0.105315 | | 2 1 1 1 | 1 3 1 1 | 1 3 | 23 | 0.064547 | | 2 1 1 1 | 2 3 1 1 | 2 3 | 24 | -0.069745 | | 2 1 1 1 | 4 3 1 1 | 4 3 | 26 | -0.071229 | | 2 1 1 1 | 9 3 1 1 | 9 3 | 31 | 0.069769 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9746 Printed all single excitations greater than 0.190768 Printed all double excitations greater than 0.060061 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.3505 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.6644 % Double Excitation Contribution : 8.3356 % ||T1||/||T2|| : 3.3161 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 1 | 1 | | 0.530469 | | 2 1 | 2 1 | 2 | | 0.769127 | | 2 1 | 4 1 | 4 | | 0.192742 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.075020 | | 2 1 1 1 | 6 1 1 1 | 6 1 | 6 | -0.074108 | | 2 1 1 1 | 9 1 1 1 | 9 1 | 9 | -0.066810 | | 2 1 1 1 | 1 3 1 1 | 1 3 | 23 | -0.086917 | | 2 1 1 1 | 2 3 1 1 | 2 3 | 24 | 0.098358 | | 2 1 1 1 | 4 3 1 1 | 4 3 | 26 | 0.097518 | | 2 1 1 1 | 6 3 1 1 | 6 3 | 28 | -0.091660 | | 2 1 1 1 | 9 3 1 1 | 9 3 | 31 | -0.103807 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9857 Printed all single excitations greater than 0.191483 Printed all double excitations greater than 0.057743 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.4015 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.3702 % Double Excitation Contribution : 8.6298 % ||T1||/||T2|| : 3.2539 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 3 1 | 3 | | 0.938321 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 5 1 1 | 1 5 | 45 | -0.092612 | | 2 1 1 1 | 2 5 1 1 | 2 5 | 46 | 0.127184 | | 2 1 1 1 | 4 5 1 1 | 4 5 | 48 | 0.104391 | | 2 1 1 1 | 6 5 1 1 | 6 5 | 50 | -0.134863 | | 2 1 1 1 | 9 5 1 1 | 9 5 | 53 | -0.120894 | | 2 1 1 1 | 1 6 1 1 | 1 6 | 56 | 0.065897 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9763 Printed all single excitations greater than 0.191175 Printed all double excitations greater than 0.058753 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 583 Converging for 3 roots. Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 2 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1657280217 4.5096888737 2 0.2621209664 7.1326743249 3 0.3277065562 8.9173490101 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -7.836707447376573 @@ 2 2 -7.740314502757910 @@ 2 3 -7.674728912865511 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.5097 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4210 % Double Excitation Contribution (+/-): 0.0000 % / 1.5790 % ||T1||/||T2|| : 7.8950 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 1 | 1 | | 0.734337 | | 2 1 | 2 1 | 2 | | -0.584088 | | 2 1 | 3 1 | 3 | | 0.266722 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.035997 | | 2 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.044899 | | 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.038383 | | 2 1 1 1 | 6 1 1 1 | 6 1 | (-) 6 | 0.042712 | | 2 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | 0.044559 | | 2 1 1 1 | 1 3 1 1 | 1 3 | (-) 23 | -0.025356 | | 2 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | 0.031090 | | 2 1 1 1 | 4 3 1 1 | 4 3 | (-) 26 | 0.027890 | | 2 1 1 1 | 6 3 1 1 | 6 3 | (-) 28 | -0.028228 | | 2 1 1 1 | 9 3 1 1 | 9 3 | (-) 31 | -0.032200 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9820 Printed all single excitations greater than 0.198415 Printed all double excitations greater than 0.025132 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.1327 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0028 % Double Excitation Contribution (+/-): 0.0000 % / 1.9972 % ||T1||/||T2|| : 7.0051 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 1 | 1 | | 0.653050 | | 2 1 | 2 1 | 2 | | 0.677860 | | 2 1 | 3 1 | 3 | | -0.205434 | | 2 1 | 4 1 | 4 | | 0.212606 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.036527 | | 2 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.045995 | | 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.039014 | | 2 1 1 1 | 6 1 1 1 | 6 1 | (-) 6 | 0.046268 | | 2 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | 0.045248 | | 2 1 1 1 | 1 3 1 1 | 1 3 | (-) 23 | 0.034415 | | 2 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | -0.042487 | | 2 1 1 1 | 4 3 1 1 | 4 3 | (-) 26 | -0.034779 | | 2 1 1 1 | 6 3 1 1 | 6 3 | (-) 28 | 0.037871 | | 2 1 1 1 | 9 3 1 1 | 9 3 | (-) 31 | 0.039050 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9948 Printed all single excitations greater than 0.197993 Printed all double excitations greater than 0.028264 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.9173 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.1213 % Double Excitation Contribution (+/-): 0.0000 % / 1.8787 % ||T1||/||T2|| : 7.2269 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 2 1 | 2 | | 0.329154 | | 2 1 | 3 1 | 3 | | 0.920620 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 5 1 1 | 1 5 | (-) 45 | 0.049975 | | 2 1 1 1 | 2 5 1 1 | 2 5 | (-) 46 | -0.055276 | | 2 1 1 1 | 4 5 1 1 | 4 5 | (-) 48 | -0.046782 | | 2 1 1 1 | 6 5 1 1 | 6 5 | (-) 50 | 0.047453 | | 2 1 1 1 | 9 5 1 1 | 9 5 | (-) 53 | 0.052571 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9842 Printed all single excitations greater than 0.198112 Printed all double excitations greater than 0.027413 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 297 Converging for 3 roots. Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 3 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1826906333 4.9712650139 2 0.2701249104 7.3504727223 3 0.3454986270 9.4014958844 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -7.819744835823264 @@ 3 2 -7.732310558682099 @@ 3 3 -7.656936842069880 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.9713 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.9815 % Double Excitation Contribution : 9.0185 % ||T1||/||T2|| : 3.1762 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 1 | 1 | | 0.791812 | | 3 1 | 2 1 | 2 | | -0.503036 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.091419 | | 3 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.108601 | | 3 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.097271 | | 3 1 1 1 | 6 1 1 1 | 6 1 | 6 | -0.100764 | | 3 1 1 1 | 9 1 1 1 | 9 1 | 9 | -0.105315 | | 3 1 1 1 | 1 3 1 1 | 1 3 | 23 | 0.064547 | | 3 1 1 1 | 2 3 1 1 | 2 3 | 24 | -0.069745 | | 3 1 1 1 | 4 3 1 1 | 4 3 | 26 | -0.071229 | | 3 1 1 1 | 9 3 1 1 | 9 3 | 31 | 0.069769 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9746 Printed all single excitations greater than 0.190768 Printed all double excitations greater than 0.060061 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.3505 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.6644 % Double Excitation Contribution : 8.3356 % ||T1||/||T2|| : 3.3161 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 1 | 1 | | 0.530469 | | 3 1 | 2 1 | 2 | | 0.769127 | | 3 1 | 4 1 | 4 | | 0.192742 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.075020 | | 3 1 1 1 | 6 1 1 1 | 6 1 | 6 | -0.074108 | | 3 1 1 1 | 9 1 1 1 | 9 1 | 9 | -0.066810 | | 3 1 1 1 | 1 3 1 1 | 1 3 | 23 | -0.086917 | | 3 1 1 1 | 2 3 1 1 | 2 3 | 24 | 0.098358 | | 3 1 1 1 | 4 3 1 1 | 4 3 | 26 | 0.097518 | | 3 1 1 1 | 6 3 1 1 | 6 3 | 28 | -0.091660 | | 3 1 1 1 | 9 3 1 1 | 9 3 | 31 | -0.103807 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9857 Printed all single excitations greater than 0.191483 Printed all double excitations greater than 0.057743 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.4015 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.3702 % Double Excitation Contribution : 8.6298 % ||T1||/||T2|| : 3.2539 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 3 1 | 3 | | 0.938321 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 5 1 1 | 1 5 | 45 | -0.092612 | | 3 1 1 1 | 2 5 1 1 | 2 5 | 46 | 0.127184 | | 3 1 1 1 | 4 5 1 1 | 4 5 | 48 | 0.104391 | | 3 1 1 1 | 6 5 1 1 | 6 5 | 50 | -0.134863 | | 3 1 1 1 | 9 5 1 1 | 9 5 | 53 | -0.120894 | | 3 1 1 1 | 1 6 1 1 | 1 6 | 56 | 0.065897 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9763 Printed all single excitations greater than 0.191175 Printed all double excitations greater than 0.058753 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 583 Converging for 3 roots. Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 3 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1657280217 4.5096888737 2 0.2621209664 7.1326743249 3 0.3277065562 8.9173490101 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -7.836707447376573 @@ 3 2 -7.740314502757908 @@ 3 3 -7.674728912865511 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.5097 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4210 % Double Excitation Contribution (+/-): 0.0000 % / 1.5790 % ||T1||/||T2|| : 7.8950 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 1 | 1 | | 0.734337 | | 3 1 | 2 1 | 2 | | -0.584088 | | 3 1 | 3 1 | 3 | | 0.266722 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.035997 | | 3 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.044899 | | 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.038383 | | 3 1 1 1 | 6 1 1 1 | 6 1 | (-) 6 | 0.042712 | | 3 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | 0.044559 | | 3 1 1 1 | 1 3 1 1 | 1 3 | (-) 23 | -0.025356 | | 3 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | 0.031090 | | 3 1 1 1 | 4 3 1 1 | 4 3 | (-) 26 | 0.027890 | | 3 1 1 1 | 6 3 1 1 | 6 3 | (-) 28 | -0.028228 | | 3 1 1 1 | 9 3 1 1 | 9 3 | (-) 31 | -0.032200 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9820 Printed all single excitations greater than 0.198415 Printed all double excitations greater than 0.025132 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.1327 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0028 % Double Excitation Contribution (+/-): 0.0000 % / 1.9972 % ||T1||/||T2|| : 7.0051 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 1 | 1 | | 0.653050 | | 3 1 | 2 1 | 2 | | 0.677860 | | 3 1 | 3 1 | 3 | | -0.205434 | | 3 1 | 4 1 | 4 | | 0.212606 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.036527 | | 3 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.045995 | | 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.039014 | | 3 1 1 1 | 6 1 1 1 | 6 1 | (-) 6 | 0.046268 | | 3 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | 0.045248 | | 3 1 1 1 | 1 3 1 1 | 1 3 | (-) 23 | 0.034415 | | 3 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | -0.042487 | | 3 1 1 1 | 4 3 1 1 | 4 3 | (-) 26 | -0.034779 | | 3 1 1 1 | 6 3 1 1 | 6 3 | (-) 28 | 0.037871 | | 3 1 1 1 | 9 3 1 1 | 9 3 | (-) 31 | 0.039050 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9948 Printed all single excitations greater than 0.197993 Printed all double excitations greater than 0.028264 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.9173 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.1213 % Double Excitation Contribution (+/-): 0.0000 % / 1.8787 % ||T1||/||T2|| : 7.2269 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 2 1 | 2 | | 0.329154 | | 3 1 | 3 1 | 3 | | 0.920620 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 5 1 1 | 1 5 | (-) 45 | 0.049975 | | 3 1 1 1 | 2 5 1 1 | 2 5 | (-) 46 | -0.055276 | | 3 1 1 1 | 4 5 1 1 | 4 5 | (-) 48 | -0.046782 | | 3 1 1 1 | 6 5 1 1 | 6 5 | (-) 50 | 0.047453 | | 3 1 1 1 | 9 5 1 1 | 9 5 | (-) 53 | 0.052571 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9842 Printed all single excitations greater than 0.198112 Printed all double excitations greater than 0.027413 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 213 Converging for 3 roots. Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 4 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3417338540 9.2990511993 2 0.5918023299 16.1037605751 3 0.7150611033 19.4578024162 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -7.660701615088811 @@ 4 2 -7.410633139214427 @@ 4 3 -7.287374365785594 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.2991 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.1887 % Double Excitation Contribution : 8.8113 % ||T1||/||T2|| : 3.2170 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 1 | 1 | | 0.951199 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 1 1 1 | 1 1 | 122 | -0.103251 | | 4 1 1 1 | 2 1 1 1 | 2 1 | 123 | 0.125056 | | 4 1 1 1 | 4 1 1 1 | 4 1 | 125 | 0.111719 | | 4 1 1 1 | 2 2 1 1 | 2 2 | 127 | -0.117593 | | 4 1 1 1 | 1 3 1 1 | 1 3 | 130 | -0.122804 | | 4 1 1 1 | 4 3 1 1 | 4 3 | 133 | 0.059556 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9879 Printed all single excitations greater than 0.190986 Printed all double excitations greater than 0.059368 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.1038 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 2.2222 % Double Excitation Contribution : 97.7778 % ||T1||/||T2|| : 0.1508 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 1 | 1 | | -0.045744 | | 4 1 | 2 1 | 2 | | -0.030905 | | 4 1 | 3 1 | 3 | | -0.138347 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 1 1 | 1 1 | 1 | -0.335549 | | 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | 0.368712 | | 3 2 1 1 | 3 1 1 1 | 3 1 | 3 | -0.252340 | | 3 2 1 1 | 1 2 1 1 | 1 2 | 12 | 0.368712 | | 3 2 1 1 | 2 2 1 1 | 2 2 | 13 | -0.351871 | | 3 2 1 1 | 3 2 1 1 | 3 2 | 14 | 0.251440 | | 3 2 1 1 | 1 3 1 1 | 1 3 | 23 | -0.252340 | | 3 2 1 1 | 2 3 1 1 | 2 3 | 24 | 0.251440 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.8856 Printed all single excitations greater than 0.029814 Printed all double excitations greater than 0.197765 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.4578 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 6.7718 % Double Excitation Contribution : 93.2282 % ||T1||/||T2|| : 0.2695 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 2 1 | 2 | | 0.097553 | | 4 1 | 3 1 | 3 | | 0.238024 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 1 1 | 1 1 | 1 | -0.495201 | | 3 2 1 1 | 2 2 1 1 | 2 2 | 13 | 0.454130 | | 3 2 1 1 | 3 2 1 1 | 3 2 | 14 | -0.254505 | | 3 2 1 1 | 2 3 1 1 | 2 3 | 24 | -0.254504 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.8045 Printed all single excitations greater than 0.052045 Printed all double excitations greater than 0.193110 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 422 Converging for 3 roots. Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 4 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3416350632 9.2963629634 2 0.5838720129 15.8879656722 3 0.6996710284 19.0390171740 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -7.660800405943769 @@ 4 2 -7.418563456221191 @@ 4 3 -7.302764440722773 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.2964 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9250 % Double Excitation Contribution (+/-): 0.0000 % / 2.0750 % ||T1||/||T2|| : 6.8697 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 1 | 1 | | 0.985249 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 1 1 1 | 1 1 | (-) 122 | 0.052463 | | 4 1 1 1 | 2 1 1 1 | 2 1 | (-) 123 | -0.063825 | | 4 1 1 1 | 4 1 1 1 | 4 1 | (-) 125 | -0.056147 | | 4 1 1 1 | 2 2 1 1 | 2 2 | (-) 127 | 0.060229 | | 4 1 1 1 | 1 3 1 1 | 1 3 | (-) 130 | 0.063480 | | 4 1 1 1 | 4 3 1 1 | 4 3 | (-) 133 | -0.030374 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9946 Printed all single excitations greater than 0.197914 Printed all double excitations greater than 0.028810 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.8880 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0000 % Double Excitation Contribution (+/-): 0.0000 % / 100.0000 % ||T1||/||T2|| : 0.0000 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.338238 | | 3 2 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.374514 | | 3 2 1 1 | 3 1 1 1 | 3 1 | (-) 3 | -0.262731 | | 3 2 1 1 | 1 2 1 1 | 1 2 | (-) 12 | 0.374514 | | 3 2 1 1 | 2 2 1 1 | 2 2 | (-) 13 | -0.367429 | | 3 2 1 1 | 3 2 1 1 | 3 2 | (-) 14 | 0.267465 | | 3 2 1 1 | 1 3 1 1 | 1 3 | (-) 23 | -0.262731 | | 3 2 1 1 | 2 3 1 1 | 2 3 | (-) 24 | 0.267465 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9006 Printed all single excitations greater than 0.001000 Printed all double excitations greater than 0.200000 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.0390 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.7845 % Double Excitation Contribution (+/-): 0.0000 % / 99.2155 % ||T1||/||T2|| : 0.0889 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 1 | 1 | | -0.019247 | | 4 1 | 2 1 | 2 | | 0.062619 | | 4 1 | 3 1 | 3 | | 0.059589 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.512614 | | 3 2 1 1 | 3 1 1 1 | 3 1 | (-) 3 | 0.327013 | | 3 2 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.284397 | | 3 2 1 1 | 1 2 1 1 | 1 2 | (-) 12 | 0.512614 | | 3 2 1 1 | 1 3 1 1 | 1 3 | (-) 23 | -0.327013 | | 3 2 1 1 | 1 4 1 1 | 1 4 | (-) 34 | 0.284397 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9534 Printed all single excitations greater than 0.017715 Printed all double excitations greater than 0.199214 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 22 Number of t2 amplitudes : 395 Total number of amplitudes in ccsd : 417 Iter. 1: Coupled cluster RSTAR energy : -8.0024354691097699 Iter. 1: Coupled cluster CC3 energy : -8.0024354763871965 CC3 energy converged to within 0.10D-07 is -8.002435476387 Final 2-norm of the CC vector function: 2.22090931D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -7.9659435002 Total RSTAR energy: -8.0024354691 Total CC3 energy: -8.0024354764 +--------------------------------------------+ ! Calculating singlet intermediates for CCLR ! +--------------------------------------------+ E-intermediates calculated Fock-intermediate calculated Gamma-intermediate calculated BF-intermediate calculated C-intermediate calculated D-intermediate calculated +--------------------------------------------+ ! Calculating triplet intermediates for CCLR ! +--------------------------------------------+ Triplet D and CD intermediate calculated ******************************************************************* * * *---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------* * * *---------- CALCULATION OF EXCITATION ENERGIES >---------* * * ******************************************************************* +--------------------------+ ! CC3 Excitation Energies ! +--------------------------+ -------------------------- Symmetry class Nr.: 1 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 417 Converging for 3 roots. Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 1 MULTIPLICITY 1 CC3 excitation energies with Omega= 0.265415 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1464319434 3.9846158723 2 0.2411127760 6.5610123856 3 0.2654149956 7.2223094205 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -7.856003532993635 @@ 1 2 -7.761322700389657 @@ 1 3 -7.737020480780841 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.9846 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.4430 % Double Excitation Contribution : 8.5570 % ||T1||/||T2|| : 3.2690 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 1 | 1 | | 0.869511 | | 1 1 | 2 1 | 2 | | -0.207242 | | 1 1 | 3 1 | 3 | | -0.311097 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.094003 | | 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.134853 | | 1 1 1 1 | 4 1 1 1 | 4 1 | 7 | 0.115146 | | 1 1 1 1 | 6 1 1 1 | 6 1 | 16 | -0.105814 | | 1 1 1 1 | 9 1 1 1 | 9 1 | 37 | -0.113939 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9799 Printed all single excitations greater than 0.191252 Printed all double excitations greater than 0.058505 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.5610 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.0076 % Double Excitation Contribution : 7.9924 % ||T1||/||T2|| : 3.3929 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 1 | 2 | | 0.866058 | | 1 1 | 3 1 | 3 | | -0.382358 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.078496 | | 1 1 1 1 | 2 2 1 1 | 2 2 | 3 | 0.116148 | | 1 1 1 1 | 4 2 1 1 | 4 2 | 8 | 0.090390 | | 1 1 1 1 | 6 2 1 1 | 6 2 | 17 | -0.127963 | | 1 1 1 1 | 9 2 1 1 | 9 2 | 38 | -0.104518 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9754 Printed all single excitations greater than 0.191841 Printed all double excitations greater than 0.056542 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.2223 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.1844 % Double Excitation Contribution : 7.8156 % ||T1||/||T2|| : 3.4344 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 1 | 1 | | 0.388369 | | 1 1 | 2 1 | 2 | | 0.313913 | | 1 1 | 3 1 | 3 | | 0.799372 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 1 1 | 3 1 | 4 | -0.089599 | | 1 1 1 1 | 3 2 1 1 | 3 2 | 5 | 0.104795 | | 1 1 1 1 | 4 3 1 1 | 4 3 | 9 | 0.095136 | | 1 1 1 1 | 6 3 1 1 | 6 3 | 18 | -0.098329 | | 1 1 1 1 | 9 3 1 1 | 9 3 | 39 | -0.105985 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9682 Printed all single excitations greater than 0.192025 Printed all double excitations greater than 0.055913 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= 0.265415 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.146432 3.984616 2 0.241113 6.561012 3 0.265415 7.222309 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 -7.737020480780840 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.9846 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.4430 % Double Excitation Contribution : 8.5570 % ||T1||/||T2|| : 3.2690 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 1 | 1 | | 0.869511 | | 1 1 | 2 1 | 2 | | -0.207242 | | 1 1 | 3 1 | 3 | | -0.311097 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.094003 | | 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.134853 | | 1 1 1 1 | 4 1 1 1 | 4 1 | 7 | 0.115146 | | 1 1 1 1 | 6 1 1 1 | 6 1 | 16 | -0.105814 | | 1 1 1 1 | 9 1 1 1 | 9 1 | 37 | -0.113939 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9799 Printed all single excitations greater than 0.191252 Printed all double excitations greater than 0.058505 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.5610 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.0076 % Double Excitation Contribution : 7.9924 % ||T1||/||T2|| : 3.3929 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 1 | 2 | | 0.866058 | | 1 1 | 3 1 | 3 | | -0.382358 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.078496 | | 1 1 1 1 | 2 2 1 1 | 2 2 | 3 | 0.116148 | | 1 1 1 1 | 4 2 1 1 | 4 2 | 8 | 0.090390 | | 1 1 1 1 | 6 2 1 1 | 6 2 | 17 | -0.127963 | | 1 1 1 1 | 9 2 1 1 | 9 2 | 38 | -0.104518 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9754 Printed all single excitations greater than 0.191841 Printed all double excitations greater than 0.056542 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.2223 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.1844 % Double Excitation Contribution : 7.8156 % ||T1||/||T2|| : 3.4344 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 1 | 1 | | 0.388369 | | 1 1 | 2 1 | 2 | | 0.313913 | | 1 1 | 3 1 | 3 | | 0.799372 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 1 1 | 3 1 | 4 | -0.089599 | | 1 1 1 1 | 3 2 1 1 | 3 2 | 5 | 0.104795 | | 1 1 1 1 | 4 3 1 1 | 4 3 | 9 | 0.095136 | | 1 1 1 1 | 6 3 1 1 | 6 3 | 18 | -0.098329 | | 1 1 1 1 | 9 3 1 1 | 9 3 | 39 | -0.105985 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9682 Printed all single excitations greater than 0.192025 Printed all double excitations greater than 0.055913 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= 0.241113 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.146432 3.984616 2 0.241113 6.561012 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 -7.761322700389657 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.9846 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.4430 % Double Excitation Contribution : 8.5570 % ||T1||/||T2|| : 3.2690 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 1 | 1 | | 0.869511 | | 1 1 | 2 1 | 2 | | -0.207242 | | 1 1 | 3 1 | 3 | | -0.311097 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.094003 | | 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.134853 | | 1 1 1 1 | 4 1 1 1 | 4 1 | 7 | 0.115146 | | 1 1 1 1 | 6 1 1 1 | 6 1 | 16 | -0.105814 | | 1 1 1 1 | 9 1 1 1 | 9 1 | 37 | -0.113939 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9799 Printed all single excitations greater than 0.191252 Printed all double excitations greater than 0.058505 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.5610 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.0076 % Double Excitation Contribution : 7.9924 % ||T1||/||T2|| : 3.3929 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 1 | 2 | | 0.866058 | | 1 1 | 3 1 | 3 | | -0.382358 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.078496 | | 1 1 1 1 | 2 2 1 1 | 2 2 | 3 | 0.116148 | | 1 1 1 1 | 4 2 1 1 | 4 2 | 8 | 0.090390 | | 1 1 1 1 | 6 2 1 1 | 6 2 | 17 | -0.127963 | | 1 1 1 1 | 9 2 1 1 | 9 2 | 38 | -0.104518 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9754 Printed all single excitations greater than 0.191841 Printed all double excitations greater than 0.056542 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.146432 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.146432 3.984616 Converged root to diff. 0.000000 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -7.856003532993635 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.9846 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.4430 % Double Excitation Contribution : 8.5570 % ||T1||/||T2|| : 3.2690 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 1 | 1 | | 0.869511 | | 1 1 | 2 1 | 2 | | -0.207242 | | 1 1 | 3 1 | 3 | | -0.311097 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.094003 | | 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.134853 | | 1 1 1 1 | 4 1 1 1 | 4 1 | 7 | 0.115146 | | 1 1 1 1 | 6 1 1 1 | 6 1 | 16 | -0.105814 | | 1 1 1 1 | 9 1 1 1 | 9 1 | 37 | -0.113939 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9799 Printed all single excitations greater than 0.191252 Printed all double excitations greater than 0.058505 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 812 Converging for 3 roots. Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 1 MULTIPLICITY 3 CC3 excitation energies with Omega= 0.264217 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1338031846 3.6409698641 2 0.2214360699 6.0255819759 3 0.2642168824 7.1897071016 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -7.868632291807529 @@ 1 2 -7.780999406489263 @@ 1 3 -7.738218593991188 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.6410 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7741 % Double Excitation Contribution (+/-): 0.0000 % / 1.2259 % ||T1||/||T2|| : 8.9763 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 1 | 1 | | 0.857690 | | 1 1 | 2 1 | 2 | | -0.335048 | | 1 1 | 3 1 | 3 | | -0.265979 | | 1 1 | 4 1 | 4 | | -0.204475 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.037629 | | 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | 0.040599 | | 1 1 1 1 | 6 1 1 1 | 6 1 | (-) 16 | -0.044168 | | 1 1 1 1 | 9 1 1 1 | 9 1 | (-) 37 | -0.052157 | | 1 1 1 1 | 12 1 1 1 | 12 1 | (-) 67 | 0.023534 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9842 Printed all single excitations greater than 0.198770 Printed all double excitations greater than 0.022144 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.0256 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4602 % Double Excitation Contribution (+/-): 0.0000 % / 1.5398 % ||T1||/||T2|| : 7.9965 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 1 | 1 | | 0.233733 | | 1 1 | 2 1 | 2 | | 0.808339 | | 1 1 | 3 1 | 3 | | -0.412479 | | 1 1 | 6 1 | 6 | | -0.256967 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.057965 | | 1 1 1 1 | 6 1 1 1 | 6 1 | (-) 16 | -0.027111 | | 1 1 1 1 | 3 2 1 1 | 3 2 | (-) 5 | 0.024920 | | 1 1 1 1 | 4 2 1 1 | 4 2 | (-) 8 | 0.035122 | | 1 1 1 1 | 6 2 1 1 | 6 2 | (-) 17 | -0.037399 | | 1 1 1 1 | 9 2 1 1 | 9 2 | (-) 38 | -0.045535 | | 1 1 1 1 | 6 3 1 1 | 6 3 | (-) 18 | 0.025729 | | 1 1 1 1 | 9 3 1 1 | 9 3 | (-) 39 | 0.025647 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9772 Printed all single excitations greater than 0.198454 Printed all double excitations greater than 0.024818 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.1897 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9148 % Double Excitation Contribution (+/-): 0.0000 % / 2.0852 % ||T1||/||T2|| : 6.8524 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 1 | 1 | | 0.417167 | | 1 1 | 2 1 | 2 | | 0.272923 | | 1 1 | 3 1 | 3 | | 0.819307 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.044808 | | 1 1 1 1 | 3 1 1 1 | 3 1 | (-) 4 | 0.042400 | | 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | 0.032733 | | 1 1 1 1 | 6 1 1 1 | 6 1 | (-) 16 | -0.032778 | | 1 1 1 1 | 9 1 1 1 | 9 1 | (-) 37 | -0.030312 | | 1 1 1 1 | 3 2 1 1 | 3 2 | (-) 5 | -0.053146 | | 1 1 1 1 | 4 3 1 1 | 4 3 | (-) 9 | 0.047491 | | 1 1 1 1 | 6 3 1 1 | 6 3 | (-) 18 | -0.049090 | | 1 1 1 1 | 9 3 1 1 | 9 3 | (-) 39 | -0.052777 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9679 Printed all single excitations greater than 0.197904 Printed all double excitations greater than 0.028881 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= 0.264217 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.133803 3.640970 2 0.221436 6.025582 3 0.264217 7.189707 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 -7.738218593991188 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.6410 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7741 % Double Excitation Contribution (+/-): 0.0000 % / 1.2259 % ||T1||/||T2|| : 8.9763 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 1 | 1 | | 0.857690 | | 1 1 | 2 1 | 2 | | -0.335048 | | 1 1 | 3 1 | 3 | | -0.265979 | | 1 1 | 4 1 | 4 | | -0.204475 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.037629 | | 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | 0.040599 | | 1 1 1 1 | 6 1 1 1 | 6 1 | (-) 16 | -0.044168 | | 1 1 1 1 | 9 1 1 1 | 9 1 | (-) 37 | -0.052157 | | 1 1 1 1 | 12 1 1 1 | 12 1 | (-) 67 | 0.023534 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9842 Printed all single excitations greater than 0.198770 Printed all double excitations greater than 0.022144 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.0256 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4602 % Double Excitation Contribution (+/-): 0.0000 % / 1.5398 % ||T1||/||T2|| : 7.9965 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 1 | 1 | | 0.233733 | | 1 1 | 2 1 | 2 | | 0.808339 | | 1 1 | 3 1 | 3 | | -0.412479 | | 1 1 | 6 1 | 6 | | -0.256967 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.057965 | | 1 1 1 1 | 6 1 1 1 | 6 1 | (-) 16 | -0.027111 | | 1 1 1 1 | 3 2 1 1 | 3 2 | (-) 5 | 0.024920 | | 1 1 1 1 | 4 2 1 1 | 4 2 | (-) 8 | 0.035122 | | 1 1 1 1 | 6 2 1 1 | 6 2 | (-) 17 | -0.037399 | | 1 1 1 1 | 9 2 1 1 | 9 2 | (-) 38 | -0.045535 | | 1 1 1 1 | 6 3 1 1 | 6 3 | (-) 18 | 0.025729 | | 1 1 1 1 | 9 3 1 1 | 9 3 | (-) 39 | 0.025647 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9772 Printed all single excitations greater than 0.198454 Printed all double excitations greater than 0.024818 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.1897 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9148 % Double Excitation Contribution (+/-): 0.0000 % / 2.0852 % ||T1||/||T2|| : 6.8524 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 1 | 1 | | 0.417167 | | 1 1 | 2 1 | 2 | | 0.272923 | | 1 1 | 3 1 | 3 | | 0.819307 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.044808 | | 1 1 1 1 | 3 1 1 1 | 3 1 | (-) 4 | 0.042400 | | 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | 0.032733 | | 1 1 1 1 | 6 1 1 1 | 6 1 | (-) 16 | -0.032778 | | 1 1 1 1 | 9 1 1 1 | 9 1 | (-) 37 | -0.030312 | | 1 1 1 1 | 3 2 1 1 | 3 2 | (-) 5 | -0.053146 | | 1 1 1 1 | 4 3 1 1 | 4 3 | (-) 9 | 0.047491 | | 1 1 1 1 | 6 3 1 1 | 6 3 | (-) 18 | -0.049090 | | 1 1 1 1 | 9 3 1 1 | 9 3 | (-) 39 | -0.052777 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9679 Printed all single excitations greater than 0.197904 Printed all double excitations greater than 0.028881 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= 0.221436 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.133803 3.640970 2 0.221436 6.025582 Converged root to diff. -0.000000 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -7.780999406489263 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.6410 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7741 % Double Excitation Contribution (+/-): 0.0000 % / 1.2259 % ||T1||/||T2|| : 8.9763 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 1 | 1 | | 0.857690 | | 1 1 | 2 1 | 2 | | -0.335048 | | 1 1 | 3 1 | 3 | | -0.265979 | | 1 1 | 4 1 | 4 | | -0.204475 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.037629 | | 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | 0.040599 | | 1 1 1 1 | 6 1 1 1 | 6 1 | (-) 16 | -0.044168 | | 1 1 1 1 | 9 1 1 1 | 9 1 | (-) 37 | -0.052157 | | 1 1 1 1 | 12 1 1 1 | 12 1 | (-) 67 | 0.023534 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9842 Printed all single excitations greater than 0.198770 Printed all double excitations greater than 0.022144 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.0256 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4602 % Double Excitation Contribution (+/-): 0.0000 % / 1.5398 % ||T1||/||T2|| : 7.9965 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 1 | 1 | | 0.233733 | | 1 1 | 2 1 | 2 | | 0.808339 | | 1 1 | 3 1 | 3 | | -0.412479 | | 1 1 | 6 1 | 6 | | -0.256967 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.057965 | | 1 1 1 1 | 6 1 1 1 | 6 1 | (-) 16 | -0.027111 | | 1 1 1 1 | 3 2 1 1 | 3 2 | (-) 5 | 0.024920 | | 1 1 1 1 | 4 2 1 1 | 4 2 | (-) 8 | 0.035122 | | 1 1 1 1 | 6 2 1 1 | 6 2 | (-) 17 | -0.037399 | | 1 1 1 1 | 9 2 1 1 | 9 2 | (-) 38 | -0.045535 | | 1 1 1 1 | 6 3 1 1 | 6 3 | (-) 18 | 0.025729 | | 1 1 1 1 | 9 3 1 1 | 9 3 | (-) 39 | 0.025647 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9772 Printed all single excitations greater than 0.198454 Printed all double excitations greater than 0.024818 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.133803 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.133803 3.640970 Converged root to diff. -0.000000 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -7.868632291807529 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.6410 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7741 % Double Excitation Contribution (+/-): 0.0000 % / 1.2259 % ||T1||/||T2|| : 8.9763 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 1 | 1 | | 0.857690 | | 1 1 | 2 1 | 2 | | -0.335048 | | 1 1 | 3 1 | 3 | | -0.265979 | | 1 1 | 4 1 | 4 | | -0.204475 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.037629 | | 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | 0.040599 | | 1 1 1 1 | 6 1 1 1 | 6 1 | (-) 16 | -0.044168 | | 1 1 1 1 | 9 1 1 1 | 9 1 | (-) 37 | -0.052157 | | 1 1 1 1 | 12 1 1 1 | 12 1 | (-) 67 | 0.023534 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9842 Printed all single excitations greater than 0.198770 Printed all double excitations greater than 0.022144 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 297 Converging for 3 roots. Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 2 MULTIPLICITY 1 CC3 excitation energies with Omega= 0.345499 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1826906352 4.9712650671 2 0.2701249123 7.3504727740 3 0.3454986281 9.4014959134 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -7.819744841144605 @@ 2 2 -7.732310564061466 @@ 2 3 -7.656936848283141 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.9713 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.9815 % Double Excitation Contribution : 9.0185 % ||T1||/||T2|| : 3.1762 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 1 | 1 | | 0.791812 | | 2 1 | 2 1 | 2 | | -0.503036 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.091419 | | 2 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.108601 | | 2 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.097271 | | 2 1 1 1 | 6 1 1 1 | 6 1 | 6 | -0.100764 | | 2 1 1 1 | 9 1 1 1 | 9 1 | 9 | -0.105315 | | 2 1 1 1 | 1 3 1 1 | 1 3 | 23 | 0.064547 | | 2 1 1 1 | 2 3 1 1 | 2 3 | 24 | -0.069745 | | 2 1 1 1 | 4 3 1 1 | 4 3 | 26 | -0.071229 | | 2 1 1 1 | 9 3 1 1 | 9 3 | 31 | 0.069769 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9746 Printed all single excitations greater than 0.190768 Printed all double excitations greater than 0.060061 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.3505 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.6644 % Double Excitation Contribution : 8.3356 % ||T1||/||T2|| : 3.3161 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 1 | 1 | | 0.530469 | | 2 1 | 2 1 | 2 | | 0.769127 | | 2 1 | 4 1 | 4 | | 0.192742 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.075020 | | 2 1 1 1 | 6 1 1 1 | 6 1 | 6 | -0.074108 | | 2 1 1 1 | 9 1 1 1 | 9 1 | 9 | -0.066810 | | 2 1 1 1 | 1 3 1 1 | 1 3 | 23 | -0.086917 | | 2 1 1 1 | 2 3 1 1 | 2 3 | 24 | 0.098358 | | 2 1 1 1 | 4 3 1 1 | 4 3 | 26 | 0.097518 | | 2 1 1 1 | 6 3 1 1 | 6 3 | 28 | -0.091660 | | 2 1 1 1 | 9 3 1 1 | 9 3 | 31 | -0.103807 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9857 Printed all single excitations greater than 0.191483 Printed all double excitations greater than 0.057743 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.4015 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.3702 % Double Excitation Contribution : 8.6298 % ||T1||/||T2|| : 3.2539 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 3 1 | 3 | | 0.938321 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 5 1 1 | 1 5 | 45 | -0.092612 | | 2 1 1 1 | 2 5 1 1 | 2 5 | 46 | 0.127184 | | 2 1 1 1 | 4 5 1 1 | 4 5 | 48 | 0.104391 | | 2 1 1 1 | 6 5 1 1 | 6 5 | 50 | -0.134863 | | 2 1 1 1 | 9 5 1 1 | 9 5 | 53 | -0.120894 | | 2 1 1 1 | 1 6 1 1 | 1 6 | 56 | 0.065897 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9763 Printed all single excitations greater than 0.191175 Printed all double excitations greater than 0.058753 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= 0.345499 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.182691 4.971265 2 0.270125 7.350473 3 0.345499 9.401496 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 -7.656936848283141 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.9713 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.9815 % Double Excitation Contribution : 9.0185 % ||T1||/||T2|| : 3.1762 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 1 | 1 | | 0.791812 | | 2 1 | 2 1 | 2 | | -0.503036 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.091419 | | 2 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.108601 | | 2 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.097271 | | 2 1 1 1 | 6 1 1 1 | 6 1 | 6 | -0.100764 | | 2 1 1 1 | 9 1 1 1 | 9 1 | 9 | -0.105315 | | 2 1 1 1 | 1 3 1 1 | 1 3 | 23 | 0.064547 | | 2 1 1 1 | 2 3 1 1 | 2 3 | 24 | -0.069745 | | 2 1 1 1 | 4 3 1 1 | 4 3 | 26 | -0.071229 | | 2 1 1 1 | 9 3 1 1 | 9 3 | 31 | 0.069769 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9746 Printed all single excitations greater than 0.190768 Printed all double excitations greater than 0.060061 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.3505 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.6644 % Double Excitation Contribution : 8.3356 % ||T1||/||T2|| : 3.3161 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 1 | 1 | | 0.530469 | | 2 1 | 2 1 | 2 | | 0.769127 | | 2 1 | 4 1 | 4 | | 0.192742 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.075020 | | 2 1 1 1 | 6 1 1 1 | 6 1 | 6 | -0.074108 | | 2 1 1 1 | 9 1 1 1 | 9 1 | 9 | -0.066810 | | 2 1 1 1 | 1 3 1 1 | 1 3 | 23 | -0.086917 | | 2 1 1 1 | 2 3 1 1 | 2 3 | 24 | 0.098358 | | 2 1 1 1 | 4 3 1 1 | 4 3 | 26 | 0.097518 | | 2 1 1 1 | 6 3 1 1 | 6 3 | 28 | -0.091660 | | 2 1 1 1 | 9 3 1 1 | 9 3 | 31 | -0.103807 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9857 Printed all single excitations greater than 0.191483 Printed all double excitations greater than 0.057743 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.4015 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.3702 % Double Excitation Contribution : 8.6298 % ||T1||/||T2|| : 3.2539 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 3 1 | 3 | | 0.938321 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 5 1 1 | 1 5 | 45 | -0.092612 | | 2 1 1 1 | 2 5 1 1 | 2 5 | 46 | 0.127184 | | 2 1 1 1 | 4 5 1 1 | 4 5 | 48 | 0.104391 | | 2 1 1 1 | 6 5 1 1 | 6 5 | 50 | -0.134863 | | 2 1 1 1 | 9 5 1 1 | 9 5 | 53 | -0.120894 | | 2 1 1 1 | 1 6 1 1 | 1 6 | 56 | 0.065897 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9763 Printed all single excitations greater than 0.191175 Printed all double excitations greater than 0.058753 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= 0.270125 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.182691 4.971265 2 0.270125 7.350473 Converged root to diff. -0.000000 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -7.732310564061465 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.9713 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.9815 % Double Excitation Contribution : 9.0185 % ||T1||/||T2|| : 3.1762 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 1 | 1 | | 0.791812 | | 2 1 | 2 1 | 2 | | -0.503036 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.091419 | | 2 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.108601 | | 2 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.097271 | | 2 1 1 1 | 6 1 1 1 | 6 1 | 6 | -0.100764 | | 2 1 1 1 | 9 1 1 1 | 9 1 | 9 | -0.105315 | | 2 1 1 1 | 1 3 1 1 | 1 3 | 23 | 0.064547 | | 2 1 1 1 | 2 3 1 1 | 2 3 | 24 | -0.069745 | | 2 1 1 1 | 4 3 1 1 | 4 3 | 26 | -0.071229 | | 2 1 1 1 | 9 3 1 1 | 9 3 | 31 | 0.069769 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9746 Printed all single excitations greater than 0.190768 Printed all double excitations greater than 0.060061 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.3505 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.6644 % Double Excitation Contribution : 8.3356 % ||T1||/||T2|| : 3.3161 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 1 | 1 | | 0.530469 | | 2 1 | 2 1 | 2 | | 0.769127 | | 2 1 | 4 1 | 4 | | 0.192742 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.075020 | | 2 1 1 1 | 6 1 1 1 | 6 1 | 6 | -0.074108 | | 2 1 1 1 | 9 1 1 1 | 9 1 | 9 | -0.066810 | | 2 1 1 1 | 1 3 1 1 | 1 3 | 23 | -0.086917 | | 2 1 1 1 | 2 3 1 1 | 2 3 | 24 | 0.098358 | | 2 1 1 1 | 4 3 1 1 | 4 3 | 26 | 0.097518 | | 2 1 1 1 | 6 3 1 1 | 6 3 | 28 | -0.091660 | | 2 1 1 1 | 9 3 1 1 | 9 3 | 31 | -0.103807 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9857 Printed all single excitations greater than 0.191483 Printed all double excitations greater than 0.057743 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.182691 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.182691 4.971265 Converged root to diff. -0.000000 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 1 -7.819744841144605 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.9713 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.9815 % Double Excitation Contribution : 9.0185 % ||T1||/||T2|| : 3.1762 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 1 | 1 | | 0.791812 | | 2 1 | 2 1 | 2 | | -0.503036 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.091419 | | 2 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.108601 | | 2 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.097271 | | 2 1 1 1 | 6 1 1 1 | 6 1 | 6 | -0.100764 | | 2 1 1 1 | 9 1 1 1 | 9 1 | 9 | -0.105315 | | 2 1 1 1 | 1 3 1 1 | 1 3 | 23 | 0.064547 | | 2 1 1 1 | 2 3 1 1 | 2 3 | 24 | -0.069745 | | 2 1 1 1 | 4 3 1 1 | 4 3 | 26 | -0.071229 | | 2 1 1 1 | 9 3 1 1 | 9 3 | 31 | 0.069769 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9746 Printed all single excitations greater than 0.190768 Printed all double excitations greater than 0.060061 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 583 Converging for 3 roots. Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 2 MULTIPLICITY 3 CC3 excitation energies with Omega= 0.327707 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1657280249 4.5096889602 2 0.2621209690 7.1326743978 3 0.3277065606 8.9173491282 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -7.836707451475151 @@ 2 2 -7.740314507355084 @@ 2 3 -7.674728915802851 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.5097 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4210 % Double Excitation Contribution (+/-): 0.0000 % / 1.5790 % ||T1||/||T2|| : 7.8950 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 1 | 1 | | 0.734337 | | 2 1 | 2 1 | 2 | | -0.584088 | | 2 1 | 3 1 | 3 | | 0.266722 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.035997 | | 2 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.044899 | | 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.038383 | | 2 1 1 1 | 6 1 1 1 | 6 1 | (-) 6 | 0.042712 | | 2 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | 0.044559 | | 2 1 1 1 | 1 3 1 1 | 1 3 | (-) 23 | -0.025356 | | 2 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | 0.031090 | | 2 1 1 1 | 4 3 1 1 | 4 3 | (-) 26 | 0.027890 | | 2 1 1 1 | 6 3 1 1 | 6 3 | (-) 28 | -0.028228 | | 2 1 1 1 | 9 3 1 1 | 9 3 | (-) 31 | -0.032200 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9820 Printed all single excitations greater than 0.198415 Printed all double excitations greater than 0.025132 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.1327 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0028 % Double Excitation Contribution (+/-): 0.0000 % / 1.9972 % ||T1||/||T2|| : 7.0051 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 1 | 1 | | 0.653050 | | 2 1 | 2 1 | 2 | | 0.677860 | | 2 1 | 3 1 | 3 | | -0.205434 | | 2 1 | 4 1 | 4 | | 0.212606 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.036527 | | 2 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.045995 | | 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.039014 | | 2 1 1 1 | 6 1 1 1 | 6 1 | (-) 6 | 0.046268 | | 2 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | 0.045248 | | 2 1 1 1 | 1 3 1 1 | 1 3 | (-) 23 | 0.034415 | | 2 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | -0.042487 | | 2 1 1 1 | 4 3 1 1 | 4 3 | (-) 26 | -0.034779 | | 2 1 1 1 | 6 3 1 1 | 6 3 | (-) 28 | 0.037871 | | 2 1 1 1 | 9 3 1 1 | 9 3 | (-) 31 | 0.039050 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9948 Printed all single excitations greater than 0.197993 Printed all double excitations greater than 0.028264 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.9173 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.1213 % Double Excitation Contribution (+/-): 0.0000 % / 1.8787 % ||T1||/||T2|| : 7.2269 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 2 1 | 2 | | 0.329154 | | 2 1 | 3 1 | 3 | | 0.920620 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 5 1 1 | 1 5 | (-) 45 | 0.049975 | | 2 1 1 1 | 2 5 1 1 | 2 5 | (-) 46 | -0.055276 | | 2 1 1 1 | 4 5 1 1 | 4 5 | (-) 48 | -0.046782 | | 2 1 1 1 | 6 5 1 1 | 6 5 | (-) 50 | 0.047453 | | 2 1 1 1 | 9 5 1 1 | 9 5 | (-) 53 | 0.052571 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9842 Printed all single excitations greater than 0.198112 Printed all double excitations greater than 0.027413 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= 0.327707 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.165728 4.509689 2 0.262121 7.132674 3 0.327707 8.917349 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 -7.674728915802851 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.5097 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4210 % Double Excitation Contribution (+/-): 0.0000 % / 1.5790 % ||T1||/||T2|| : 7.8950 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 1 | 1 | | 0.734337 | | 2 1 | 2 1 | 2 | | -0.584088 | | 2 1 | 3 1 | 3 | | 0.266722 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.035997 | | 2 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.044899 | | 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.038383 | | 2 1 1 1 | 6 1 1 1 | 6 1 | (-) 6 | 0.042712 | | 2 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | 0.044559 | | 2 1 1 1 | 1 3 1 1 | 1 3 | (-) 23 | -0.025356 | | 2 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | 0.031090 | | 2 1 1 1 | 4 3 1 1 | 4 3 | (-) 26 | 0.027890 | | 2 1 1 1 | 6 3 1 1 | 6 3 | (-) 28 | -0.028228 | | 2 1 1 1 | 9 3 1 1 | 9 3 | (-) 31 | -0.032200 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9820 Printed all single excitations greater than 0.198415 Printed all double excitations greater than 0.025132 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.1327 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0028 % Double Excitation Contribution (+/-): 0.0000 % / 1.9972 % ||T1||/||T2|| : 7.0051 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 1 | 1 | | 0.653050 | | 2 1 | 2 1 | 2 | | 0.677860 | | 2 1 | 3 1 | 3 | | -0.205434 | | 2 1 | 4 1 | 4 | | 0.212606 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.036527 | | 2 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.045995 | | 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.039014 | | 2 1 1 1 | 6 1 1 1 | 6 1 | (-) 6 | 0.046268 | | 2 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | 0.045248 | | 2 1 1 1 | 1 3 1 1 | 1 3 | (-) 23 | 0.034415 | | 2 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | -0.042487 | | 2 1 1 1 | 4 3 1 1 | 4 3 | (-) 26 | -0.034779 | | 2 1 1 1 | 6 3 1 1 | 6 3 | (-) 28 | 0.037871 | | 2 1 1 1 | 9 3 1 1 | 9 3 | (-) 31 | 0.039050 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9948 Printed all single excitations greater than 0.197993 Printed all double excitations greater than 0.028264 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.9173 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.1213 % Double Excitation Contribution (+/-): 0.0000 % / 1.8787 % ||T1||/||T2|| : 7.2269 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 2 1 | 2 | | 0.329154 | | 2 1 | 3 1 | 3 | | 0.920620 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 5 1 1 | 1 5 | (-) 45 | 0.049975 | | 2 1 1 1 | 2 5 1 1 | 2 5 | (-) 46 | -0.055276 | | 2 1 1 1 | 4 5 1 1 | 4 5 | (-) 48 | -0.046782 | | 2 1 1 1 | 6 5 1 1 | 6 5 | (-) 50 | 0.047453 | | 2 1 1 1 | 9 5 1 1 | 9 5 | (-) 53 | 0.052571 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9842 Printed all single excitations greater than 0.198112 Printed all double excitations greater than 0.027413 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= 0.262121 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.165728 4.509689 2 0.262121 7.132674 Converged root to diff. -0.000000 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -7.740314507355084 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.5097 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4210 % Double Excitation Contribution (+/-): 0.0000 % / 1.5790 % ||T1||/||T2|| : 7.8950 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 1 | 1 | | 0.734337 | | 2 1 | 2 1 | 2 | | -0.584088 | | 2 1 | 3 1 | 3 | | 0.266722 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.035997 | | 2 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.044899 | | 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.038383 | | 2 1 1 1 | 6 1 1 1 | 6 1 | (-) 6 | 0.042712 | | 2 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | 0.044559 | | 2 1 1 1 | 1 3 1 1 | 1 3 | (-) 23 | -0.025356 | | 2 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | 0.031090 | | 2 1 1 1 | 4 3 1 1 | 4 3 | (-) 26 | 0.027890 | | 2 1 1 1 | 6 3 1 1 | 6 3 | (-) 28 | -0.028228 | | 2 1 1 1 | 9 3 1 1 | 9 3 | (-) 31 | -0.032200 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9820 Printed all single excitations greater than 0.198415 Printed all double excitations greater than 0.025132 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.1327 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0028 % Double Excitation Contribution (+/-): 0.0000 % / 1.9972 % ||T1||/||T2|| : 7.0051 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 1 | 1 | | 0.653050 | | 2 1 | 2 1 | 2 | | 0.677860 | | 2 1 | 3 1 | 3 | | -0.205434 | | 2 1 | 4 1 | 4 | | 0.212606 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.036527 | | 2 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.045995 | | 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.039014 | | 2 1 1 1 | 6 1 1 1 | 6 1 | (-) 6 | 0.046268 | | 2 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | 0.045248 | | 2 1 1 1 | 1 3 1 1 | 1 3 | (-) 23 | 0.034415 | | 2 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | -0.042487 | | 2 1 1 1 | 4 3 1 1 | 4 3 | (-) 26 | -0.034779 | | 2 1 1 1 | 6 3 1 1 | 6 3 | (-) 28 | 0.037871 | | 2 1 1 1 | 9 3 1 1 | 9 3 | (-) 31 | 0.039050 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9948 Printed all single excitations greater than 0.197993 Printed all double excitations greater than 0.028264 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.165728 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.165728 4.509689 Converged root to diff. 0.000000 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 1 -7.836707451475151 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.5097 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4210 % Double Excitation Contribution (+/-): 0.0000 % / 1.5790 % ||T1||/||T2|| : 7.8950 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 1 | 1 | | 0.734337 | | 2 1 | 2 1 | 2 | | -0.584088 | | 2 1 | 3 1 | 3 | | 0.266722 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.035997 | | 2 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.044899 | | 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.038383 | | 2 1 1 1 | 6 1 1 1 | 6 1 | (-) 6 | 0.042712 | | 2 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | 0.044559 | | 2 1 1 1 | 1 3 1 1 | 1 3 | (-) 23 | -0.025356 | | 2 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | 0.031090 | | 2 1 1 1 | 4 3 1 1 | 4 3 | (-) 26 | 0.027890 | | 2 1 1 1 | 6 3 1 1 | 6 3 | (-) 28 | -0.028228 | | 2 1 1 1 | 9 3 1 1 | 9 3 | (-) 31 | -0.032200 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9820 Printed all single excitations greater than 0.198415 Printed all double excitations greater than 0.025132 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 297 Converging for 3 roots. Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 3 MULTIPLICITY 1 CC3 excitation energies with Omega= 0.345499 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1826906352 4.9712650671 2 0.2701249123 7.3504727740 3 0.3454986281 9.4014959134 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -7.819744841144605 @@ 3 2 -7.732310564061464 @@ 3 3 -7.656936848283142 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.9713 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.9815 % Double Excitation Contribution : 9.0185 % ||T1||/||T2|| : 3.1762 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 1 | 1 | | 0.791812 | | 3 1 | 2 1 | 2 | | -0.503036 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.091419 | | 3 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.108601 | | 3 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.097271 | | 3 1 1 1 | 6 1 1 1 | 6 1 | 6 | -0.100764 | | 3 1 1 1 | 9 1 1 1 | 9 1 | 9 | -0.105315 | | 3 1 1 1 | 1 3 1 1 | 1 3 | 23 | 0.064547 | | 3 1 1 1 | 2 3 1 1 | 2 3 | 24 | -0.069745 | | 3 1 1 1 | 4 3 1 1 | 4 3 | 26 | -0.071229 | | 3 1 1 1 | 9 3 1 1 | 9 3 | 31 | 0.069769 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9746 Printed all single excitations greater than 0.190768 Printed all double excitations greater than 0.060061 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.3505 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.6644 % Double Excitation Contribution : 8.3356 % ||T1||/||T2|| : 3.3161 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 1 | 1 | | 0.530469 | | 3 1 | 2 1 | 2 | | 0.769127 | | 3 1 | 4 1 | 4 | | 0.192742 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.075020 | | 3 1 1 1 | 6 1 1 1 | 6 1 | 6 | -0.074108 | | 3 1 1 1 | 9 1 1 1 | 9 1 | 9 | -0.066810 | | 3 1 1 1 | 1 3 1 1 | 1 3 | 23 | -0.086917 | | 3 1 1 1 | 2 3 1 1 | 2 3 | 24 | 0.098358 | | 3 1 1 1 | 4 3 1 1 | 4 3 | 26 | 0.097518 | | 3 1 1 1 | 6 3 1 1 | 6 3 | 28 | -0.091660 | | 3 1 1 1 | 9 3 1 1 | 9 3 | 31 | -0.103807 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9857 Printed all single excitations greater than 0.191483 Printed all double excitations greater than 0.057743 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.4015 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.3702 % Double Excitation Contribution : 8.6298 % ||T1||/||T2|| : 3.2539 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 3 1 | 3 | | 0.938321 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 5 1 1 | 1 5 | 45 | -0.092612 | | 3 1 1 1 | 2 5 1 1 | 2 5 | 46 | 0.127184 | | 3 1 1 1 | 4 5 1 1 | 4 5 | 48 | 0.104391 | | 3 1 1 1 | 6 5 1 1 | 6 5 | 50 | -0.134863 | | 3 1 1 1 | 9 5 1 1 | 9 5 | 53 | -0.120894 | | 3 1 1 1 | 1 6 1 1 | 1 6 | 56 | 0.065897 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9763 Printed all single excitations greater than 0.191175 Printed all double excitations greater than 0.058753 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= 0.345499 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.182691 4.971265 2 0.270125 7.350473 3 0.345499 9.401496 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 -7.656936848283143 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.9713 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.9815 % Double Excitation Contribution : 9.0185 % ||T1||/||T2|| : 3.1762 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 1 | 1 | | 0.791812 | | 3 1 | 2 1 | 2 | | -0.503036 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.091419 | | 3 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.108601 | | 3 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.097271 | | 3 1 1 1 | 6 1 1 1 | 6 1 | 6 | -0.100764 | | 3 1 1 1 | 9 1 1 1 | 9 1 | 9 | -0.105315 | | 3 1 1 1 | 1 3 1 1 | 1 3 | 23 | 0.064547 | | 3 1 1 1 | 2 3 1 1 | 2 3 | 24 | -0.069745 | | 3 1 1 1 | 4 3 1 1 | 4 3 | 26 | -0.071229 | | 3 1 1 1 | 9 3 1 1 | 9 3 | 31 | 0.069769 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9746 Printed all single excitations greater than 0.190768 Printed all double excitations greater than 0.060061 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.3505 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.6644 % Double Excitation Contribution : 8.3356 % ||T1||/||T2|| : 3.3161 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 1 | 1 | | 0.530469 | | 3 1 | 2 1 | 2 | | 0.769127 | | 3 1 | 4 1 | 4 | | 0.192742 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.075020 | | 3 1 1 1 | 6 1 1 1 | 6 1 | 6 | -0.074108 | | 3 1 1 1 | 9 1 1 1 | 9 1 | 9 | -0.066810 | | 3 1 1 1 | 1 3 1 1 | 1 3 | 23 | -0.086917 | | 3 1 1 1 | 2 3 1 1 | 2 3 | 24 | 0.098358 | | 3 1 1 1 | 4 3 1 1 | 4 3 | 26 | 0.097518 | | 3 1 1 1 | 6 3 1 1 | 6 3 | 28 | -0.091660 | | 3 1 1 1 | 9 3 1 1 | 9 3 | 31 | -0.103807 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9857 Printed all single excitations greater than 0.191483 Printed all double excitations greater than 0.057743 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.4015 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.3702 % Double Excitation Contribution : 8.6298 % ||T1||/||T2|| : 3.2539 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 3 1 | 3 | | 0.938321 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 5 1 1 | 1 5 | 45 | -0.092612 | | 3 1 1 1 | 2 5 1 1 | 2 5 | 46 | 0.127184 | | 3 1 1 1 | 4 5 1 1 | 4 5 | 48 | 0.104391 | | 3 1 1 1 | 6 5 1 1 | 6 5 | 50 | -0.134863 | | 3 1 1 1 | 9 5 1 1 | 9 5 | 53 | -0.120894 | | 3 1 1 1 | 1 6 1 1 | 1 6 | 56 | 0.065897 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9763 Printed all single excitations greater than 0.191175 Printed all double excitations greater than 0.058753 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= 0.270125 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.182691 4.971265 2 0.270125 7.350473 Converged root to diff. 0.000000 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -7.732310564061465 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.9713 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.9815 % Double Excitation Contribution : 9.0185 % ||T1||/||T2|| : 3.1762 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 1 | 1 | | 0.791812 | | 3 1 | 2 1 | 2 | | -0.503036 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.091419 | | 3 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.108601 | | 3 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.097271 | | 3 1 1 1 | 6 1 1 1 | 6 1 | 6 | -0.100764 | | 3 1 1 1 | 9 1 1 1 | 9 1 | 9 | -0.105315 | | 3 1 1 1 | 1 3 1 1 | 1 3 | 23 | 0.064547 | | 3 1 1 1 | 2 3 1 1 | 2 3 | 24 | -0.069745 | | 3 1 1 1 | 4 3 1 1 | 4 3 | 26 | -0.071229 | | 3 1 1 1 | 9 3 1 1 | 9 3 | 31 | 0.069769 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9746 Printed all single excitations greater than 0.190768 Printed all double excitations greater than 0.060061 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.3505 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.6644 % Double Excitation Contribution : 8.3356 % ||T1||/||T2|| : 3.3161 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 1 | 1 | | 0.530469 | | 3 1 | 2 1 | 2 | | 0.769127 | | 3 1 | 4 1 | 4 | | 0.192742 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.075020 | | 3 1 1 1 | 6 1 1 1 | 6 1 | 6 | -0.074108 | | 3 1 1 1 | 9 1 1 1 | 9 1 | 9 | -0.066810 | | 3 1 1 1 | 1 3 1 1 | 1 3 | 23 | -0.086917 | | 3 1 1 1 | 2 3 1 1 | 2 3 | 24 | 0.098358 | | 3 1 1 1 | 4 3 1 1 | 4 3 | 26 | 0.097518 | | 3 1 1 1 | 6 3 1 1 | 6 3 | 28 | -0.091660 | | 3 1 1 1 | 9 3 1 1 | 9 3 | 31 | -0.103807 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9857 Printed all single excitations greater than 0.191483 Printed all double excitations greater than 0.057743 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.182691 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.182691 4.971265 Converged root to diff. -0.000000 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 1 -7.819744841144604 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.9713 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.9815 % Double Excitation Contribution : 9.0185 % ||T1||/||T2|| : 3.1762 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 1 | 1 | | 0.791812 | | 3 1 | 2 1 | 2 | | -0.503036 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.091419 | | 3 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.108601 | | 3 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.097271 | | 3 1 1 1 | 6 1 1 1 | 6 1 | 6 | -0.100764 | | 3 1 1 1 | 9 1 1 1 | 9 1 | 9 | -0.105315 | | 3 1 1 1 | 1 3 1 1 | 1 3 | 23 | 0.064547 | | 3 1 1 1 | 2 3 1 1 | 2 3 | 24 | -0.069745 | | 3 1 1 1 | 4 3 1 1 | 4 3 | 26 | -0.071229 | | 3 1 1 1 | 9 3 1 1 | 9 3 | 31 | 0.069769 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9746 Printed all single excitations greater than 0.190768 Printed all double excitations greater than 0.060061 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 583 Converging for 3 roots. Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 3 MULTIPLICITY 3 CC3 excitation energies with Omega= 0.327707 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1657280249 4.5096889602 2 0.2621209690 7.1326743978 3 0.3277065606 8.9173491282 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -7.836707451475149 @@ 3 2 -7.740314507355083 @@ 3 3 -7.674728915802852 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.5097 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4210 % Double Excitation Contribution (+/-): 0.0000 % / 1.5790 % ||T1||/||T2|| : 7.8950 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 1 | 1 | | 0.734337 | | 3 1 | 2 1 | 2 | | -0.584088 | | 3 1 | 3 1 | 3 | | 0.266722 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.035997 | | 3 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.044899 | | 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.038383 | | 3 1 1 1 | 6 1 1 1 | 6 1 | (-) 6 | 0.042712 | | 3 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | 0.044559 | | 3 1 1 1 | 1 3 1 1 | 1 3 | (-) 23 | -0.025356 | | 3 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | 0.031090 | | 3 1 1 1 | 4 3 1 1 | 4 3 | (-) 26 | 0.027890 | | 3 1 1 1 | 6 3 1 1 | 6 3 | (-) 28 | -0.028228 | | 3 1 1 1 | 9 3 1 1 | 9 3 | (-) 31 | -0.032200 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9820 Printed all single excitations greater than 0.198415 Printed all double excitations greater than 0.025132 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.1327 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0028 % Double Excitation Contribution (+/-): 0.0000 % / 1.9972 % ||T1||/||T2|| : 7.0051 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 1 | 1 | | 0.653050 | | 3 1 | 2 1 | 2 | | 0.677860 | | 3 1 | 3 1 | 3 | | -0.205434 | | 3 1 | 4 1 | 4 | | 0.212606 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.036527 | | 3 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.045995 | | 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.039014 | | 3 1 1 1 | 6 1 1 1 | 6 1 | (-) 6 | 0.046268 | | 3 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | 0.045248 | | 3 1 1 1 | 1 3 1 1 | 1 3 | (-) 23 | 0.034415 | | 3 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | -0.042487 | | 3 1 1 1 | 4 3 1 1 | 4 3 | (-) 26 | -0.034779 | | 3 1 1 1 | 6 3 1 1 | 6 3 | (-) 28 | 0.037871 | | 3 1 1 1 | 9 3 1 1 | 9 3 | (-) 31 | 0.039050 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9948 Printed all single excitations greater than 0.197993 Printed all double excitations greater than 0.028264 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.9173 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.1213 % Double Excitation Contribution (+/-): 0.0000 % / 1.8787 % ||T1||/||T2|| : 7.2269 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 2 1 | 2 | | 0.329154 | | 3 1 | 3 1 | 3 | | 0.920620 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 5 1 1 | 1 5 | (-) 45 | 0.049975 | | 3 1 1 1 | 2 5 1 1 | 2 5 | (-) 46 | -0.055276 | | 3 1 1 1 | 4 5 1 1 | 4 5 | (-) 48 | -0.046782 | | 3 1 1 1 | 6 5 1 1 | 6 5 | (-) 50 | 0.047453 | | 3 1 1 1 | 9 5 1 1 | 9 5 | (-) 53 | 0.052571 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9842 Printed all single excitations greater than 0.198112 Printed all double excitations greater than 0.027413 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= 0.327707 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.165728 4.509689 2 0.262121 7.132674 3 0.327707 8.917349 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 -7.674728915802852 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.5097 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4210 % Double Excitation Contribution (+/-): 0.0000 % / 1.5790 % ||T1||/||T2|| : 7.8950 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 1 | 1 | | 0.734337 | | 3 1 | 2 1 | 2 | | -0.584088 | | 3 1 | 3 1 | 3 | | 0.266722 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.035997 | | 3 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.044899 | | 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.038383 | | 3 1 1 1 | 6 1 1 1 | 6 1 | (-) 6 | 0.042712 | | 3 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | 0.044559 | | 3 1 1 1 | 1 3 1 1 | 1 3 | (-) 23 | -0.025356 | | 3 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | 0.031090 | | 3 1 1 1 | 4 3 1 1 | 4 3 | (-) 26 | 0.027890 | | 3 1 1 1 | 6 3 1 1 | 6 3 | (-) 28 | -0.028228 | | 3 1 1 1 | 9 3 1 1 | 9 3 | (-) 31 | -0.032200 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9820 Printed all single excitations greater than 0.198415 Printed all double excitations greater than 0.025132 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.1327 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0028 % Double Excitation Contribution (+/-): 0.0000 % / 1.9972 % ||T1||/||T2|| : 7.0051 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 1 | 1 | | 0.653050 | | 3 1 | 2 1 | 2 | | 0.677860 | | 3 1 | 3 1 | 3 | | -0.205434 | | 3 1 | 4 1 | 4 | | 0.212606 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.036527 | | 3 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.045995 | | 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.039014 | | 3 1 1 1 | 6 1 1 1 | 6 1 | (-) 6 | 0.046268 | | 3 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | 0.045248 | | 3 1 1 1 | 1 3 1 1 | 1 3 | (-) 23 | 0.034415 | | 3 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | -0.042487 | | 3 1 1 1 | 4 3 1 1 | 4 3 | (-) 26 | -0.034779 | | 3 1 1 1 | 6 3 1 1 | 6 3 | (-) 28 | 0.037871 | | 3 1 1 1 | 9 3 1 1 | 9 3 | (-) 31 | 0.039050 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9948 Printed all single excitations greater than 0.197993 Printed all double excitations greater than 0.028264 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.9173 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.1213 % Double Excitation Contribution (+/-): 0.0000 % / 1.8787 % ||T1||/||T2|| : 7.2269 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 2 1 | 2 | | 0.329154 | | 3 1 | 3 1 | 3 | | 0.920620 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 5 1 1 | 1 5 | (-) 45 | 0.049975 | | 3 1 1 1 | 2 5 1 1 | 2 5 | (-) 46 | -0.055276 | | 3 1 1 1 | 4 5 1 1 | 4 5 | (-) 48 | -0.046782 | | 3 1 1 1 | 6 5 1 1 | 6 5 | (-) 50 | 0.047453 | | 3 1 1 1 | 9 5 1 1 | 9 5 | (-) 53 | 0.052571 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9842 Printed all single excitations greater than 0.198112 Printed all double excitations greater than 0.027413 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= 0.262121 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.165728 4.509689 2 0.262121 7.132674 Converged root to diff. 0.000000 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -7.740314507355083 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.5097 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4210 % Double Excitation Contribution (+/-): 0.0000 % / 1.5790 % ||T1||/||T2|| : 7.8950 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 1 | 1 | | 0.734337 | | 3 1 | 2 1 | 2 | | -0.584088 | | 3 1 | 3 1 | 3 | | 0.266722 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.035997 | | 3 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.044899 | | 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.038383 | | 3 1 1 1 | 6 1 1 1 | 6 1 | (-) 6 | 0.042712 | | 3 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | 0.044559 | | 3 1 1 1 | 1 3 1 1 | 1 3 | (-) 23 | -0.025356 | | 3 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | 0.031090 | | 3 1 1 1 | 4 3 1 1 | 4 3 | (-) 26 | 0.027890 | | 3 1 1 1 | 6 3 1 1 | 6 3 | (-) 28 | -0.028228 | | 3 1 1 1 | 9 3 1 1 | 9 3 | (-) 31 | -0.032200 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9820 Printed all single excitations greater than 0.198415 Printed all double excitations greater than 0.025132 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.1327 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0028 % Double Excitation Contribution (+/-): 0.0000 % / 1.9972 % ||T1||/||T2|| : 7.0051 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 1 | 1 | | 0.653050 | | 3 1 | 2 1 | 2 | | 0.677860 | | 3 1 | 3 1 | 3 | | -0.205434 | | 3 1 | 4 1 | 4 | | 0.212606 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.036527 | | 3 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.045995 | | 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.039014 | | 3 1 1 1 | 6 1 1 1 | 6 1 | (-) 6 | 0.046268 | | 3 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | 0.045248 | | 3 1 1 1 | 1 3 1 1 | 1 3 | (-) 23 | 0.034415 | | 3 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | -0.042487 | | 3 1 1 1 | 4 3 1 1 | 4 3 | (-) 26 | -0.034779 | | 3 1 1 1 | 6 3 1 1 | 6 3 | (-) 28 | 0.037871 | | 3 1 1 1 | 9 3 1 1 | 9 3 | (-) 31 | 0.039050 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9948 Printed all single excitations greater than 0.197993 Printed all double excitations greater than 0.028264 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.165728 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.165728 4.509689 Converged root to diff. 0.000000 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 1 -7.836707451475149 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.5097 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4210 % Double Excitation Contribution (+/-): 0.0000 % / 1.5790 % ||T1||/||T2|| : 7.8950 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 1 | 1 | | 0.734337 | | 3 1 | 2 1 | 2 | | -0.584088 | | 3 1 | 3 1 | 3 | | 0.266722 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.035997 | | 3 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.044899 | | 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.038383 | | 3 1 1 1 | 6 1 1 1 | 6 1 | (-) 6 | 0.042712 | | 3 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | 0.044559 | | 3 1 1 1 | 1 3 1 1 | 1 3 | (-) 23 | -0.025356 | | 3 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | 0.031090 | | 3 1 1 1 | 4 3 1 1 | 4 3 | (-) 26 | 0.027890 | | 3 1 1 1 | 6 3 1 1 | 6 3 | (-) 28 | -0.028228 | | 3 1 1 1 | 9 3 1 1 | 9 3 | (-) 31 | -0.032200 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9820 Printed all single excitations greater than 0.198415 Printed all double excitations greater than 0.025132 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 213 Converging for 3 roots. Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 4 MULTIPLICITY 1 CC3 excitation energies with Omega= 0.715061 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3417338558 9.2990512487 2 0.5918023371 16.1037607707 3 0.7150611103 19.4578026058 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -7.660701620551109 @@ 4 2 -7.410633139306152 @@ 4 3 -7.287374366094006 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.2991 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.1887 % Double Excitation Contribution : 8.8113 % ||T1||/||T2|| : 3.2170 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 1 | 1 | | 0.951199 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 1 1 1 | 1 1 | 122 | -0.103251 | | 4 1 1 1 | 2 1 1 1 | 2 1 | 123 | 0.125056 | | 4 1 1 1 | 4 1 1 1 | 4 1 | 125 | 0.111719 | | 4 1 1 1 | 2 2 1 1 | 2 2 | 127 | -0.117593 | | 4 1 1 1 | 1 3 1 1 | 1 3 | 130 | -0.122804 | | 4 1 1 1 | 4 3 1 1 | 4 3 | 133 | 0.059556 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9879 Printed all single excitations greater than 0.190986 Printed all double excitations greater than 0.059368 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.1038 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 2.2222 % Double Excitation Contribution : 97.7778 % ||T1||/||T2|| : 0.1508 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 1 | 1 | | -0.045744 | | 4 1 | 2 1 | 2 | | -0.030905 | | 4 1 | 3 1 | 3 | | -0.138347 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 1 1 | 1 1 | 1 | -0.335549 | | 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | 0.368712 | | 3 2 1 1 | 3 1 1 1 | 3 1 | 3 | -0.252340 | | 3 2 1 1 | 1 2 1 1 | 1 2 | 12 | 0.368712 | | 3 2 1 1 | 2 2 1 1 | 2 2 | 13 | -0.351871 | | 3 2 1 1 | 3 2 1 1 | 3 2 | 14 | 0.251440 | | 3 2 1 1 | 1 3 1 1 | 1 3 | 23 | -0.252340 | | 3 2 1 1 | 2 3 1 1 | 2 3 | 24 | 0.251440 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.8856 Printed all single excitations greater than 0.029814 Printed all double excitations greater than 0.197765 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.4578 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 6.7718 % Double Excitation Contribution : 93.2282 % ||T1||/||T2|| : 0.2695 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 2 1 | 2 | | 0.097553 | | 4 1 | 3 1 | 3 | | 0.238024 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 1 1 | 1 1 | 1 | -0.495201 | | 3 2 1 1 | 2 2 1 1 | 2 2 | 13 | 0.454130 | | 3 2 1 1 | 3 2 1 1 | 3 2 | 14 | -0.254505 | | 3 2 1 1 | 2 3 1 1 | 2 3 | 24 | -0.254504 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.8045 Printed all single excitations greater than 0.052045 Printed all double excitations greater than 0.193110 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= 0.715061 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.341734 9.299051 2 0.591802 16.103761 3 0.715061 19.457803 Converged root to diff. 0.000000 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -7.287374366094006 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.2991 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.1887 % Double Excitation Contribution : 8.8113 % ||T1||/||T2|| : 3.2170 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 1 | 1 | | 0.951199 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 1 1 1 | 1 1 | 122 | -0.103251 | | 4 1 1 1 | 2 1 1 1 | 2 1 | 123 | 0.125056 | | 4 1 1 1 | 4 1 1 1 | 4 1 | 125 | 0.111719 | | 4 1 1 1 | 2 2 1 1 | 2 2 | 127 | -0.117593 | | 4 1 1 1 | 1 3 1 1 | 1 3 | 130 | -0.122804 | | 4 1 1 1 | 4 3 1 1 | 4 3 | 133 | 0.059556 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9879 Printed all single excitations greater than 0.190986 Printed all double excitations greater than 0.059368 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.1038 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 2.2222 % Double Excitation Contribution : 97.7778 % ||T1||/||T2|| : 0.1508 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 1 | 1 | | -0.045744 | | 4 1 | 2 1 | 2 | | -0.030905 | | 4 1 | 3 1 | 3 | | -0.138347 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 1 1 | 1 1 | 1 | -0.335549 | | 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | 0.368712 | | 3 2 1 1 | 3 1 1 1 | 3 1 | 3 | -0.252340 | | 3 2 1 1 | 1 2 1 1 | 1 2 | 12 | 0.368712 | | 3 2 1 1 | 2 2 1 1 | 2 2 | 13 | -0.351871 | | 3 2 1 1 | 3 2 1 1 | 3 2 | 14 | 0.251440 | | 3 2 1 1 | 1 3 1 1 | 1 3 | 23 | -0.252340 | | 3 2 1 1 | 2 3 1 1 | 2 3 | 24 | 0.251440 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.8856 Printed all single excitations greater than 0.029814 Printed all double excitations greater than 0.197765 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.4578 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 6.7718 % Double Excitation Contribution : 93.2282 % ||T1||/||T2|| : 0.2695 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 2 1 | 2 | | 0.097553 | | 4 1 | 3 1 | 3 | | 0.238024 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 1 1 | 1 1 | 1 | -0.495201 | | 3 2 1 1 | 2 2 1 1 | 2 2 | 13 | 0.454130 | | 3 2 1 1 | 3 2 1 1 | 3 2 | 14 | -0.254505 | | 3 2 1 1 | 2 3 1 1 | 2 3 | 24 | -0.254504 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.8045 Printed all single excitations greater than 0.052045 Printed all double excitations greater than 0.193110 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= 0.591802 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.341734 9.299051 2 0.591802 16.103761 Converged root to diff. 0.000000 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -7.410633139306152 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.2991 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.1887 % Double Excitation Contribution : 8.8113 % ||T1||/||T2|| : 3.2170 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 1 | 1 | | 0.951199 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 1 1 1 | 1 1 | 122 | -0.103251 | | 4 1 1 1 | 2 1 1 1 | 2 1 | 123 | 0.125056 | | 4 1 1 1 | 4 1 1 1 | 4 1 | 125 | 0.111719 | | 4 1 1 1 | 2 2 1 1 | 2 2 | 127 | -0.117593 | | 4 1 1 1 | 1 3 1 1 | 1 3 | 130 | -0.122804 | | 4 1 1 1 | 4 3 1 1 | 4 3 | 133 | 0.059556 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9879 Printed all single excitations greater than 0.190986 Printed all double excitations greater than 0.059368 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.1038 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 2.2222 % Double Excitation Contribution : 97.7778 % ||T1||/||T2|| : 0.1508 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 1 | 1 | | -0.045744 | | 4 1 | 2 1 | 2 | | -0.030905 | | 4 1 | 3 1 | 3 | | -0.138347 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 1 1 | 1 1 | 1 | -0.335549 | | 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | 0.368712 | | 3 2 1 1 | 3 1 1 1 | 3 1 | 3 | -0.252340 | | 3 2 1 1 | 1 2 1 1 | 1 2 | 12 | 0.368712 | | 3 2 1 1 | 2 2 1 1 | 2 2 | 13 | -0.351871 | | 3 2 1 1 | 3 2 1 1 | 3 2 | 14 | 0.251440 | | 3 2 1 1 | 1 3 1 1 | 1 3 | 23 | -0.252340 | | 3 2 1 1 | 2 3 1 1 | 2 3 | 24 | 0.251440 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.8856 Printed all single excitations greater than 0.029814 Printed all double excitations greater than 0.197765 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.341734 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.341734 9.299051 Converged root to diff. -0.000000 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -7.660701620551109 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.2991 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.1887 % Double Excitation Contribution : 8.8113 % ||T1||/||T2|| : 3.2170 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 1 | 1 | | 0.951199 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 1 1 1 | 1 1 | 122 | -0.103251 | | 4 1 1 1 | 2 1 1 1 | 2 1 | 123 | 0.125056 | | 4 1 1 1 | 4 1 1 1 | 4 1 | 125 | 0.111719 | | 4 1 1 1 | 2 2 1 1 | 2 2 | 127 | -0.117593 | | 4 1 1 1 | 1 3 1 1 | 1 3 | 130 | -0.122804 | | 4 1 1 1 | 4 3 1 1 | 4 3 | 133 | 0.059556 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9879 Printed all single excitations greater than 0.190986 Printed all double excitations greater than 0.059368 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 422 Converging for 3 roots. Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 4 MULTIPLICITY 3 CC3 excitation energies with Omega= 0.699671 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3416350664 9.2963630506 2 0.5838720202 15.8879658702 3 0.6996710357 19.0390173719 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -7.660800410015272 @@ 4 2 -7.418563456221190 @@ 4 3 -7.302764440729516 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.2964 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9250 % Double Excitation Contribution (+/-): 0.0000 % / 2.0750 % ||T1||/||T2|| : 6.8697 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 1 | 1 | | 0.985249 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 1 1 1 | 1 1 | (-) 122 | 0.052463 | | 4 1 1 1 | 2 1 1 1 | 2 1 | (-) 123 | -0.063825 | | 4 1 1 1 | 4 1 1 1 | 4 1 | (-) 125 | -0.056147 | | 4 1 1 1 | 2 2 1 1 | 2 2 | (-) 127 | 0.060229 | | 4 1 1 1 | 1 3 1 1 | 1 3 | (-) 130 | 0.063480 | | 4 1 1 1 | 4 3 1 1 | 4 3 | (-) 133 | -0.030374 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9946 Printed all single excitations greater than 0.197914 Printed all double excitations greater than 0.028810 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.8880 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0000 % Double Excitation Contribution (+/-): 0.0000 % / 100.0000 % ||T1||/||T2|| : 0.0000 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.338238 | | 3 2 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.374514 | | 3 2 1 1 | 3 1 1 1 | 3 1 | (-) 3 | -0.262731 | | 3 2 1 1 | 1 2 1 1 | 1 2 | (-) 12 | 0.374514 | | 3 2 1 1 | 2 2 1 1 | 2 2 | (-) 13 | -0.367429 | | 3 2 1 1 | 3 2 1 1 | 3 2 | (-) 14 | 0.267465 | | 3 2 1 1 | 1 3 1 1 | 1 3 | (-) 23 | -0.262731 | | 3 2 1 1 | 2 3 1 1 | 2 3 | (-) 24 | 0.267465 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9006 Printed all single excitations greater than 0.001000 Printed all double excitations greater than 0.200000 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.0390 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.7845 % Double Excitation Contribution (+/-): 0.0000 % / 99.2155 % ||T1||/||T2|| : 0.0889 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 1 | 1 | | -0.019247 | | 4 1 | 2 1 | 2 | | 0.062619 | | 4 1 | 3 1 | 3 | | 0.059589 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.512614 | | 3 2 1 1 | 3 1 1 1 | 3 1 | (-) 3 | 0.327013 | | 3 2 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.284397 | | 3 2 1 1 | 1 2 1 1 | 1 2 | (-) 12 | 0.512614 | | 3 2 1 1 | 1 3 1 1 | 1 3 | (-) 23 | -0.327013 | | 3 2 1 1 | 1 4 1 1 | 1 4 | (-) 34 | 0.284397 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9534 Printed all single excitations greater than 0.017715 Printed all double excitations greater than 0.199214 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= 0.699671 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.341635 9.296363 2 0.583872 15.887966 3 0.699671 19.039017 Converged root to diff. 0.000000 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -7.302764440729516 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.2964 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9250 % Double Excitation Contribution (+/-): 0.0000 % / 2.0750 % ||T1||/||T2|| : 6.8697 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 1 | 1 | | 0.985249 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 1 1 1 | 1 1 | (-) 122 | 0.052463 | | 4 1 1 1 | 2 1 1 1 | 2 1 | (-) 123 | -0.063825 | | 4 1 1 1 | 4 1 1 1 | 4 1 | (-) 125 | -0.056147 | | 4 1 1 1 | 2 2 1 1 | 2 2 | (-) 127 | 0.060229 | | 4 1 1 1 | 1 3 1 1 | 1 3 | (-) 130 | 0.063480 | | 4 1 1 1 | 4 3 1 1 | 4 3 | (-) 133 | -0.030374 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9946 Printed all single excitations greater than 0.197914 Printed all double excitations greater than 0.028810 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.8880 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0000 % Double Excitation Contribution (+/-): 0.0000 % / 100.0000 % ||T1||/||T2|| : 0.0000 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.338238 | | 3 2 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.374514 | | 3 2 1 1 | 3 1 1 1 | 3 1 | (-) 3 | -0.262731 | | 3 2 1 1 | 1 2 1 1 | 1 2 | (-) 12 | 0.374514 | | 3 2 1 1 | 2 2 1 1 | 2 2 | (-) 13 | -0.367429 | | 3 2 1 1 | 3 2 1 1 | 3 2 | (-) 14 | 0.267465 | | 3 2 1 1 | 1 3 1 1 | 1 3 | (-) 23 | -0.262731 | | 3 2 1 1 | 2 3 1 1 | 2 3 | (-) 24 | 0.267465 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9006 Printed all single excitations greater than 0.001000 Printed all double excitations greater than 0.200000 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.0390 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.7845 % Double Excitation Contribution (+/-): 0.0000 % / 99.2155 % ||T1||/||T2|| : 0.0889 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 1 | 1 | | -0.019247 | | 4 1 | 2 1 | 2 | | 0.062619 | | 4 1 | 3 1 | 3 | | 0.059589 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.512614 | | 3 2 1 1 | 3 1 1 1 | 3 1 | (-) 3 | 0.327013 | | 3 2 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.284397 | | 3 2 1 1 | 1 2 1 1 | 1 2 | (-) 12 | 0.512614 | | 3 2 1 1 | 1 3 1 1 | 1 3 | (-) 23 | -0.327013 | | 3 2 1 1 | 1 4 1 1 | 1 4 | (-) 34 | 0.284397 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9534 Printed all single excitations greater than 0.017715 Printed all double excitations greater than 0.199214 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= 0.583872 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.341635 9.296363 2 0.583872 15.887966 Converged root to diff. 0.000000 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -7.418563456221190 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.2964 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9250 % Double Excitation Contribution (+/-): 0.0000 % / 2.0750 % ||T1||/||T2|| : 6.8697 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 1 | 1 | | 0.985249 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 1 1 1 | 1 1 | (-) 122 | 0.052463 | | 4 1 1 1 | 2 1 1 1 | 2 1 | (-) 123 | -0.063825 | | 4 1 1 1 | 4 1 1 1 | 4 1 | (-) 125 | -0.056147 | | 4 1 1 1 | 2 2 1 1 | 2 2 | (-) 127 | 0.060229 | | 4 1 1 1 | 1 3 1 1 | 1 3 | (-) 130 | 0.063480 | | 4 1 1 1 | 4 3 1 1 | 4 3 | (-) 133 | -0.030374 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9946 Printed all single excitations greater than 0.197914 Printed all double excitations greater than 0.028810 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.8880 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0000 % Double Excitation Contribution (+/-): 0.0000 % / 100.0000 % ||T1||/||T2|| : 0.0000 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.338238 | | 3 2 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.374514 | | 3 2 1 1 | 3 1 1 1 | 3 1 | (-) 3 | -0.262731 | | 3 2 1 1 | 1 2 1 1 | 1 2 | (-) 12 | 0.374514 | | 3 2 1 1 | 2 2 1 1 | 2 2 | (-) 13 | -0.367429 | | 3 2 1 1 | 3 2 1 1 | 3 2 | (-) 14 | 0.267465 | | 3 2 1 1 | 1 3 1 1 | 1 3 | (-) 23 | -0.262731 | | 3 2 1 1 | 2 3 1 1 | 2 3 | (-) 24 | 0.267465 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9006 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= 0.341635 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.341635 9.296363 Converged root to diff. -0.000000 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -7.660800410015272 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.2964 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9250 % Double Excitation Contribution (+/-): 0.0000 % / 2.0750 % ||T1||/||T2|| : 6.8697 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 1 | 1 | | 0.985249 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 1 1 1 | 1 1 | (-) 122 | 0.052463 | | 4 1 1 1 | 2 1 1 1 | 2 1 | (-) 123 | -0.063825 | | 4 1 1 1 | 4 1 1 1 | 4 1 | (-) 125 | -0.056147 | | 4 1 1 1 | 2 2 1 1 | 2 2 | (-) 127 | 0.060229 | | 4 1 1 1 | 1 3 1 1 | 1 3 | (-) 130 | 0.063480 | | 4 1 1 1 | 4 3 1 1 | 4 3 | (-) 133 | -0.030374 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9946 Printed all single excitations greater than 0.197914 Printed all double excitations greater than 0.028810 ******************************************************************************* ******************************************************************************* * * * * * SUMMARY OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* Total SCF energy: -7.9659435002 Total MP2 energy: -7.9941935615 Total CC2 energy: -7.9942611289 +=============================================================================+ | sym. | Exci. | CC2 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.1548871 | 4.21469 | 33993.790 | 96.27 | | ^1A1 | 2 | 0.2489840 | 6.77520 | 54645.675 | 96.38 | | ^1A1 | 3 | 0.2710542 | 7.37576 | 59489.525 | 95.96 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.1366134 | 3.71744 | 29983.184 | 99.50 | | ^3A1 | 2 | 0.2249413 | 6.12096 | 49368.915 | 99.32 | | ^3A1 | 3 | 0.2698871 | 7.34400 | 59233.371 | 98.99 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.1909804 | 5.19684 | 41915.360 | 95.60 | | ^1B1 | 2 | 0.2765084 | 7.52418 | 60686.588 | 95.74 | | ^1B1 | 3 | 0.3547158 | 9.65231 | 77851.118 | 96.22 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.1706515 | 4.64366 | 37453.672 | 99.46 | | ^3B1 | 2 | 0.2670764 | 7.26752 | 58616.484 | 99.02 | | ^3B1 | 3 | 0.3341357 | 9.09229 | 73334.306 | 99.27 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.1909804 | 5.19684 | 41915.360 | 95.60 | | ^1B2 | 2 | 0.2765084 | 7.52418 | 60686.588 | 95.74 | | ^1B2 | 3 | 0.3547158 | 9.65231 | 77851.118 | 96.22 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.1706515 | 4.64366 | 37453.672 | 99.46 | | ^3B2 | 2 | 0.2670764 | 7.26752 | 58616.484 | 99.02 | | ^3B2 | 3 | 0.3341357 | 9.09229 | 73334.306 | 99.27 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.3495674 | 9.51221 | 76721.180 | 95.63 | | ^1A2 | 2 | 0.7067811 | 19.23249 | 155120.528 | 0.06 | | ^1A2 | 3 | 0.7870714 | 21.41730 | 172742.214 | 65.22 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.3500675 | 9.52582 | 76830.937 | 99.23 | | ^3A2 | 2 | 0.7065734 | 19.22684 | 155074.931 | 0.00 | | ^3A2 | 3 | 0.7895064 | 21.48356 | 173276.625 | 95.89 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -7.8393740220 2 ^1A1 -7.7452771130 3 ^1A1 -7.7232069042 1 ^3A1 -7.8576476908 2 ^3A1 -7.7693197983 3 ^3A1 -7.7243740319 1 ^1B1 -7.8032806954 2 ^1B1 -7.7177526883 3 ^1B1 -7.6395453318 1 ^3B1 -7.8236096412 2 ^3B1 -7.7271847741 3 ^3B1 -7.6601254416 1 ^1B2 -7.8032806954 2 ^1B2 -7.7177526883 3 ^1B2 -7.6395453318 1 ^3B2 -7.8236096412 2 ^3B2 -7.7271847741 3 ^3B2 -7.6601254416 1 ^1A2 -7.6446937108 2 ^1A2 -7.2874799928 3 ^1A2 -7.2071896846 1 ^3A2 -7.6441936179 2 ^3A2 -7.2876877454 3 ^3A2 -7.2047547247 Total SCF energy: -7.9659435002 Total RSTAR energy: -7.9942611289 Total CCSD energy: -8.0024354691 +=============================================================================+ | sym. | Exci. | CCSD Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.1464319 | 3.98462 | 32138.094 | 91.44 | | ^1A1 | 2 | 0.2411128 | 6.56101 | 52918.137 | 92.01 | | ^1A1 | 3 | 0.2654150 | 7.22231 | 58251.857 | 92.18 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.1338032 | 3.64097 | 29366.405 | 98.77 | | ^3A1 | 2 | 0.2214361 | 6.02558 | 48599.598 | 98.46 | | ^3A1 | 3 | 0.2642169 | 7.18971 | 57988.902 | 97.91 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.1826906 | 4.97127 | 40095.959 | 90.98 | | ^1B1 | 2 | 0.2701249 | 7.35047 | 59285.565 | 91.66 | | ^1B1 | 3 | 0.3454986 | 9.40150 | 75828.183 | 91.37 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.1657280 | 4.50969 | 36373.096 | 98.42 | | ^3B1 | 2 | 0.2621210 | 7.13267 | 57528.902 | 98.00 | | ^3B1 | 3 | 0.3277066 | 8.91735 | 71923.275 | 98.12 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.1826906 | 4.97127 | 40095.959 | 90.98 | | ^1B2 | 2 | 0.2701249 | 7.35047 | 59285.565 | 91.66 | | ^1B2 | 3 | 0.3454986 | 9.40150 | 75828.183 | 91.37 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.1657280 | 4.50969 | 36373.096 | 98.42 | | ^3B2 | 2 | 0.2621210 | 7.13267 | 57528.902 | 98.00 | | ^3B2 | 3 | 0.3277066 | 8.91735 | 71923.275 | 98.12 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.3417339 | 9.29905 | 75001.911 | 91.19 | | ^1A2 | 2 | 0.5918023 | 16.10376 | 129885.597 | 2.22 | | ^1A2 | 3 | 0.7150611 | 19.45780 | 156937.771 | 6.77 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.3416351 | 9.29636 | 74980.229 | 97.92 | | ^3A2 | 2 | 0.5838720 | 15.88797 | 128145.094 | 0.00 | | ^3A2 | 3 | 0.6996710 | 19.03902 | 153560.040 | 0.78 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -7.8560035350 2 ^1A1 -7.7613226921 3 ^1A1 -7.7370204763 1 ^3A1 -7.8686322804 2 ^3A1 -7.7809994075 3 ^3A1 -7.7382185895 1 ^1B1 -7.8197448358 2 ^1B1 -7.7323105587 3 ^1B1 -7.6569368421 1 ^3B1 -7.8367074474 2 ^3B1 -7.7403145028 3 ^3B1 -7.6747289129 1 ^1B2 -7.8197448358 2 ^1B2 -7.7323105587 3 ^1B2 -7.6569368421 1 ^3B2 -7.8367074474 2 ^3B2 -7.7403145028 3 ^3B2 -7.6747289129 1 ^1A2 -7.6607016151 2 ^1A2 -7.4106331392 3 ^1A2 -7.2873743658 1 ^3A2 -7.6608004059 2 ^3A2 -7.4185634562 3 ^3A2 -7.3027644407 Total SCF energy: -7.9659435002 Total RSTAR energy: -8.0024354691 Total CC3 energy: -8.0024354764 +=============================================================================+ | sym. | Exci. | CC3 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.1464319 | 3.98462 | 32138.097 | 91.44 | | ^1A1 | 2 | 0.2411128 | 6.56101 | 52918.137 | 92.01 | | ^1A1 | 3 | 0.2654150 | 7.22231 | 58251.858 | 92.18 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.1338032 | 3.64097 | 29366.404 | 98.77 | | ^3A1 | 2 | 0.2214361 | 6.02558 | 48599.599 | 98.46 | | ^3A1 | 3 | 0.2642169 | 7.18971 | 57988.902 | 97.91 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.1826906 | 4.97127 | 40095.959 | 90.98 | | ^1B1 | 2 | 0.2701249 | 7.35047 | 59285.565 | 91.66 | | ^1B1 | 3 | 0.3454986 | 9.40150 | 75828.183 | 91.37 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.1657280 | 4.50969 | 36373.097 | 98.42 | | ^3B1 | 2 | 0.2621210 | 7.13267 | 57528.903 | 98.00 | | ^3B1 | 3 | 0.3277066 | 8.91735 | 71923.276 | 98.12 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.1826906 | 4.97127 | 40095.959 | 90.98 | | ^1B2 | 2 | 0.2701249 | 7.35047 | 59285.565 | 91.66 | | ^1B2 | 3 | 0.3454986 | 9.40150 | 75828.183 | 91.37 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.1657280 | 4.50969 | 36373.097 | 98.42 | | ^3B2 | 2 | 0.2621210 | 7.13267 | 57528.903 | 98.00 | | ^3B2 | 3 | 0.3277066 | 8.91735 | 71923.276 | 98.12 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.3417339 | 9.29905 | 75001.911 | 91.19 | | ^1A2 | 2 | 0.5918023 | 16.10376 | 129885.599 | 2.22 | | ^1A2 | 3 | 0.7150611 | 19.45780 | 156937.772 | 6.77 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.3416351 | 9.29636 | 74980.230 | 97.92 | | ^3A2 | 2 | 0.5838720 | 15.88797 | 128145.095 | 0.00 | | ^3A2 | 3 | 0.6996710 | 19.03902 | 153560.041 | 0.78 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -7.8560035330 2 ^1A1 -7.7613227004 3 ^1A1 -7.7370204808 1 ^3A1 -7.8686322918 2 ^3A1 -7.7809994065 3 ^3A1 -7.7382185940 1 ^1B1 -7.8197448411 2 ^1B1 -7.7323105641 3 ^1B1 -7.6569368483 1 ^3B1 -7.8367074515 2 ^3B1 -7.7403145074 3 ^3B1 -7.6747289158 1 ^1B2 -7.8197448411 2 ^1B2 -7.7323105641 3 ^1B2 -7.6569368483 1 ^3B2 -7.8367074515 2 ^3B2 -7.7403145074 3 ^3B2 -7.6747289158 1 ^1A2 -7.6607016206 2 ^1A2 -7.4106331393 3 ^1A2 -7.2873743661 1 ^3A2 -7.6608004100 2 ^3A2 -7.4185634562 3 ^3A2 -7.3027644407 1 a.u. = 27.21138 eV. 1 a.u. = 219474.62934 cm-1. ******************************************************************************* ******************************************************************************* * * * * * END OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* CPU and wall time for CC : 280.664 45.413 Date and time (Linux) : Wed Oct 9 17:26:42 2019 Host name : nazare066.cluster .-------------------------------------. | End of Coupled Cluster Section (CC) | `-------------------------------------' Total CPU time used in DALTON: 4 minutes 41 seconds Total wall time used in DALTON: 45.53 seconds Date and time (Linux) : Wed Oct 9 17:26:42 2019 Host name : nazare066.cluster