************************************************************************ *************** 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) : Sat Jan 18 07:26:54 2020 Host name : nazare108 * Work memory size : 1280000000 = 9.537 gigabytes. * Directories for basis set searches: 1) /home/CEISAM/jacquemin-d/TITOU/LIH/QZ-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-pVQZ 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 2.600 ******************************************************************* *********** 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-pVQZ" 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-pVQZ" 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 -0.32657035 Isotope 1 1 : 0.00000000 0.00000000 2.27342965 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-pVQZ" from the basis set library. label atoms charge prim cont basis ---------------------------------------------------------------------- Li 1 3.0000 83 70 [12s6p3d2f1g|5s4p3d2f1g] H 1 1.0000 37 35 [6s3p2d1f|4s3p2d1f] ---------------------------------------------------------------------- total: 2 4.0000 120 105 ---------------------------------------------------------------------- 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 -0.3265703536 H : 4 x 0.0000000000 5 y 0.0000000000 6 z 2.2734296464 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 : 1.375861 0.000000 Max interatomic separation is 1.3759 Angstrom ( 2.6000 Bohr) between atoms 2 and 1, "H " and "Li ". Min HX interatomic separation is 1.3759 Angstrom ( 2.6000 Bohr) Bond distances (Angstrom): -------------------------- atom 1 atom 2 distance ------ ------ -------- bond distance: H Li 1.375861 Principal moments of inertia (u*A**2) and principal axes -------------------------------------------------------- IA 0.000000 0.000000 0.000000 1.000000 IB 1.668178 0.000000 1.000000 0.000000 IC 1.668178 1.000000 0.000000 0.000000 Rotational constants -------------------- @ The molecule is linear. B = 302952.78 MHz ( 10.105417 cm-1) @ Nuclear repulsion energy : 1.153846153846 Hartree Symmetry Orbitals ----------------- Number of orbitals in each symmetry: 46 24 24 11 Symmetry A1 ( 1) 1 Li s 1 2 Li s 2 3 Li s 3 4 Li s 4 5 Li s 5 6 Li pz 8 7 Li pz 11 8 Li pz 14 9 Li pz 17 10 Li dxx 18 11 Li dyy 21 12 Li dzz 23 13 Li dxx 24 14 Li dyy 27 15 Li dzz 29 16 Li dxx 30 17 Li dyy 33 18 Li dzz 35 19 Li fxxz 38 20 Li fyyz 43 21 Li fzzz 45 22 Li fxxz 48 23 Li fyyz 53 24 Li fzzz 55 25 Li g500 56 26 Li g500 59 27 Li g500 61 28 Li g500 66 29 Li g500 68 30 Li g500 70 31 H s 71 32 H s 72 33 H s 73 34 H s 74 35 H pz 77 36 H pz 80 37 H pz 83 38 H dxx 84 39 H dyy 87 40 H dzz 89 41 H dxx 90 42 H dyy 93 43 H dzz 95 44 H fxxz 98 45 H fyyz 103 46 H fzzz 105 Symmetry B1 ( 2) 47 Li px 6 48 Li px 9 49 Li px 12 50 Li px 15 51 Li dxz 20 52 Li dxz 26 53 Li dxz 32 54 Li fxxx 36 55 Li fxyy 39 56 Li fxzz 41 57 Li fxxx 46 58 Li fxyy 49 59 Li fxzz 51 60 Li g500 58 61 Li g500 63 62 Li g500 65 63 H px 75 64 H px 78 65 H px 81 66 H dxz 86 67 H dxz 92 68 H fxxx 96 69 H fxyy 99 70 H fxzz 101 Symmetry B2 ( 3) 71 Li py 7 72 Li py 10 73 Li py 13 74 Li py 16 75 Li dyz 22 76 Li dyz 28 77 Li dyz 34 78 Li fxxy 37 79 Li fyyy 42 80 Li fyzz 44 81 Li fxxy 47 82 Li fyyy 52 83 Li fyzz 54 84 Li g500 60 85 Li g500 67 86 Li g500 69 87 H py 76 88 H py 79 89 H py 82 90 H dyz 88 91 H dyz 94 92 H fxxy 97 93 H fyyy 102 94 H fyzz 104 Symmetry A2 ( 4) 95 Li dxy 19 96 Li dxy 25 97 Li dxy 31 98 Li fxyz 40 99 Li fxyz 50 100 Li g500 57 101 Li g500 62 102 Li g500 64 103 H dxy 85 104 H dxy 91 105 H fxyz 100 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 1.29371859 3.28830444 10.96860295 Time used in DERHAM is 0.11 seconds Threshold for neglecting two-electron integrals: 1.00D-12 HERMIT - Number of two-electron integrals written: 3569781 ( 23.0% ) HERMIT - Megabytes written: 40.878 Time used in TWOINT is 2.40 seconds Total CPU time used in HERMIT: 2.70 seconds Total wall time used in HERMIT: 0.70 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 -2.490144 -0.580400 -0.166641 -0.066814 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) : Sat Jan 18 07:26:55 2020 Host name : nazare108 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 105 | 46 24 24 11 @ Number of basis functions 105 | 46 24 24 11 ** 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 ) CPU time used in FORMSUP is 0.87 seconds WALL time used in FORMSUP is 0.30 seconds @ 1 -7.93973896516 7.30D-01 -7.94D+00 2 0 0 0 Virial theorem: -V/T = 1.955049 @ MULPOP Li 0.60; H -0.60; 1 Level shift: doubly occupied orbital energies shifted by -2.00D-01 ----------------------------------------------------------------------------- @ 2 -7.97594037720 1.47D-01 -3.62D-02 2 0 0 0 Virial theorem: -V/T = 1.981120 @ MULPOP Li 0.33; H -0.33; 2 Level shift: doubly occupied orbital energies shifted by -5.00D-02 ----------------------------------------------------------------------------- @ 3 -7.97866436040 2.45D-02 -2.72D-03 2 0 0 0 Virial theorem: -V/T = 1.985327 @ MULPOP Li 0.24; H -0.24; 3 Level shift: doubly occupied orbital energies shifted by -1.25D-02 ----------------------------------------------------------------------------- @ 4 -7.97879327351 4.13D-03 -1.29D-04 2 0 0 0 Virial theorem: -V/T = 1.985703 @ MULPOP Li 0.22; H -0.22; ----------------------------------------------------------------------------- @ 5 -7.97879966909 8.83D-04 -6.40D-06 2 0 0 0 Virial theorem: -V/T = 1.985684 @ MULPOP Li 0.22; H -0.22; ----------------------------------------------------------------------------- @ 6 -7.97880006660 2.03D-04 -3.98D-07 2 0 0 0 Virial theorem: -V/T = 1.985690 @ MULPOP Li 0.22; H -0.22; ----------------------------------------------------------------------------- @ 7 -7.97880009256 3.71D-05 -2.60D-08 2 0 0 0 Virial theorem: -V/T = 1.985695 @ MULPOP Li 0.22; H -0.22; ----------------------------------------------------------------------------- @ 8 -7.97880009329 2.71D-06 -7.30D-10 2 0 0 0 Virial theorem: -V/T = 1.985697 @ MULPOP Li 0.22; H -0.22; ----------------------------------------------------------------------------- @ 9 -7.97880009330 3.33D-07 -2.33D-12 2 0 0 0 @ *** DIIS converged in 9 iterations ! @ Converged SCF energy, gradient: -7.978800093295 3.33D-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 -2.42740083 -0.31291263 -0.00161545 0.05208820 0.05778154 0.14573144 0.16925996 0.17924856 0.21138462 0.35050057 0.39102596 0.42551426 0.45998006 0.50974097 0.52582900 0.67828559 0.79107915 0.82899076 0.96918676 0.99838043 1.19330921 1.23550562 2 B1 0.03048894 0.10234668 0.17636302 0.28360119 0.45866853 0.49110135 0.49137909 0.66120085 0.99130599 1.04762007 1.24812929 1.28007611 1.35230823 1.46542621 1.52403329 1.97764327 2.44120009 3.28689473 4.34993673 5.02876886 3 B2 0.03048894 0.10234668 0.17636302 0.28360119 0.45866853 0.49110135 0.49137909 0.66120085 0.99130599 1.04762007 1.24812929 1.28007611 1.35230823 1.46542621 1.52403329 1.97764327 2.44120009 3.28689473 4.34993673 5.02876886 4 A2 0.16925996 0.45998006 0.50974097 0.99838043 1.23550562 1.24612651 1.35875108 1.97984110 2.73739313 6.35425861 8.65491334 E(LUMO) : -0.00161545 au (symmetry 1) - E(HOMO) : -0.31291263 au (symmetry 1) ------------------------------------------ gap : 0.31129718 au --- Writing SIRIFC interface file CPU and wall time for SCF : 1.380 0.427 .-----------------------------------. | --- Final results from SIRIUS --- | `-----------------------------------' @ Spin multiplicity: 1 @ Spatial symmetry: 1 ( irrep A1 in C2v ) @ Total charge of molecule: 0 @ Final HF energy: -7.978800093295 @ Nuclear repulsion: 1.153846153846 @ Electronic energy: -9.132646247142 @ Final gradient norm: 0.000000332694 Date and time (Linux) : Sat Jan 18 07:26:55 2020 Host name : nazare108 INFO: Sorry, plot of MOs with Molden is only implemented for spherical GTOs File label for MO orbitals: 18Jan20 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 1.0021 -0.0103 0.0029 -0.0606 -0.0067 0.0504 -0.0000 2 Li :s 0.0107 0.2103 0.0790 -0.0345 0.0880 0.1082 -0.0000 3 Li :s 0.0070 0.0975 9.9329 -27.5963 -24.7582 30.1184 -0.0000 4 Li :s -0.0105 0.3848 -17.1438 50.5945 41.5159 -52.4575 0.0000 5 Li :s 0.0005 0.0180 2.4797 -5.5031 -3.8767 3.7489 -0.0000 6 Li :pz -0.0218 0.0843 -0.0360 -0.0081 -0.0343 0.0099 -0.0000 7 Li :pz -0.0008 0.1797 0.2188 0.8801 -1.6287 -0.6375 0.0000 8 Li :pz -0.0001 0.0603 0.0611 0.7144 -1.8525 -0.9284 0.0000 9 Li :pz -0.0001 0.0040 -0.5293 -0.9275 1.3725 0.5671 -0.0000 10 Li :dxx -0.0002 -0.0040 -0.0316 0.0220 0.0722 -0.1992 -0.4060 11 Li :dyy -0.0002 -0.0040 -0.0316 0.0220 0.0722 -0.1992 0.4060 12 Li :dzz -0.0074 0.0185 0.0469 0.2527 -0.2411 0.1273 0.0000 13 Li :dxx -0.0029 -0.0217 0.1265 -0.2175 -0.1995 1.0433 1.8220 14 Li :dyy -0.0029 -0.0217 0.1265 -0.2175 -0.1995 1.0433 -1.8220 15 Li :dzz -0.0007 -0.0169 -0.0431 -0.6775 0.2088 -1.0643 0.0000 16 Li :dxx 0.0015 -0.0356 1.8500 -5.6020 -4.5039 5.6188 -0.9065 17 Li :dyy 0.0015 -0.0356 1.8500 -5.6020 -4.5039 5.6188 0.9065 18 Li :dzz 0.0005 -0.0249 1.9671 -5.2925 -4.8059 6.9337 -0.0000 19 Li :fxxz -0.0002 -0.0028 -0.0124 -0.0378 0.0603 0.0383 -0.0137 20 Li :fyyz -0.0002 -0.0028 -0.0124 -0.0378 0.0603 0.0383 0.0137 21 Li :fzzz -0.0037 0.0063 0.0078 0.0235 -0.0496 -0.0325 0.0000 22 Li :fxxz -0.0001 -0.0076 -0.0340 -0.1052 0.1913 0.1630 0.0417 23 Li :fyyz -0.0001 -0.0076 -0.0340 -0.1052 0.1913 0.1630 -0.0417 24 Li :fzzz -0.0008 -0.0048 -0.0203 -0.0668 0.1199 0.1326 -0.0000 25 Li :g500 0.0003 0.0004 -0.0074 -0.0010 0.0156 -0.0609 -0.1387 26 Li :g500 0.0006 0.0007 -0.0148 -0.0019 0.0313 -0.1217 0.0000 27 Li :g500 0.0001 0.0018 0.0024 0.0450 -0.0203 0.0282 -0.1388 28 Li :g500 0.0003 0.0004 -0.0074 -0.0010 0.0156 -0.0609 0.1387 29 Li :g500 0.0001 0.0018 0.0024 0.0450 -0.0203 0.0282 0.1388 30 Li :g500 -0.0009 0.0033 0.0149 0.0605 -0.0627 0.0752 0.0000 31 H :s 0.0160 0.8042 -0.1210 0.0648 -0.1106 0.1566 0.0000 32 H :s -0.0019 -0.0316 0.0111 0.0282 -0.0436 -0.0839 0.0000 33 H :s 0.0308 -0.1862 -0.2289 -0.7782 1.3658 1.0552 -0.0000 34 H :s 0.0000 0.0111 -0.2218 -0.5808 1.0577 -0.9186 0.0000 35 H :pz 0.0007 0.0027 0.0032 0.0095 -0.0177 0.0225 -0.0000 36 H :pz -0.0048 -0.0189 -0.0126 -0.0400 0.0729 -0.0859 0.0000 37 H :pz -0.0123 0.0117 0.0906 0.2750 -0.4954 -0.2514 0.0000 41 H :dxx -0.0002 0.0023 0.0003 0.0061 -0.0073 -0.0237 0.0003 42 H :dyy -0.0002 0.0023 0.0003 0.0061 -0.0073 -0.0237 -0.0003 43 H :dzz 0.0011 0.0044 -0.0027 -0.0071 0.0121 0.0058 -0.0000 Orbital 8 9 10 11 12 1 Li :s -0.0649 -0.0715 -0.1465 -0.0926 0.0109 2 Li :s -0.2940 -0.0872 -0.1808 -0.3345 0.2330 3 Li :s -60.2444 8.0058 -35.0129 51.7695 -41.6405 4 Li :s 102.4484 -3.6612 56.0669 -91.4611 71.1635 5 Li :s -6.7114 -0.1444 -2.5658 4.5906 -3.3664 6 Li :pz 0.0338 -0.0948 -0.1034 -0.0031 0.0113 7 Li :pz -0.6610 4.0675 2.4413 2.1859 -0.6789 8 Li :pz -0.5472 4.8784 -1.6338 -1.3543 -0.9458 9 Li :pz 0.2230 -1.2782 -0.0094 0.1666 0.2483 10 Li :dxx -0.0194 -0.1441 0.0085 -0.0941 -0.5208 11 Li :dyy -0.0194 -0.1441 0.0085 -0.0941 -0.5208 12 Li :dzz 0.0785 0.7577 0.8629 1.3331 0.5226 13 Li :dxx 0.1249 0.3044 -0.6376 0.2843 2.4512 14 Li :dyy 0.1249 0.3044 -0.6376 0.2843 2.4512 15 Li :dzz -1.0159 -1.3940 -0.7948 -4.1448 -2.9360 16 Li :dxx -12.0647 0.2753 -6.9649 11.0670 -9.3530 17 Li :dyy -12.0647 0.2753 -6.9649 11.0670 -9.3530 18 Li :dzz -11.4376 2.2546 -8.9555 11.0768 -8.2862 19 Li :fxxz 0.0374 -0.1371 -0.2226 -0.1301 0.0173 20 Li :fyyz 0.0374 -0.1371 -0.2226 -0.1301 0.0173 21 Li :fzzz -0.0405 0.0919 0.2406 0.1489 -0.0287 22 Li :fxxz 0.1553 -0.4620 -0.7359 -0.3977 0.1303 23 Li :fyyz 0.1553 -0.4620 -0.7359 -0.3977 0.1303 24 Li :fzzz 0.1099 -0.2149 -0.7072 -0.3059 0.1553 25 Li :g500 -0.0261 -0.0449 0.0001 -0.0294 -0.1892 26 Li :g500 -0.0521 -0.0899 0.0003 -0.0588 -0.3785 27 Li :g500 0.0207 0.0914 0.0847 0.3208 0.0178 28 Li :g500 -0.0261 -0.0449 0.0001 -0.0294 -0.1892 29 Li :g500 0.0207 0.0914 0.0847 0.3208 0.0178 30 Li :g500 0.0287 0.1983 0.1757 0.4135 0.2000 31 H :s 0.0254 -0.3692 0.2550 -0.1730 -0.2014 32 H :s -0.0469 0.0957 0.2978 0.1289 -0.0372 33 H :s 1.0079 -2.8206 -6.1093 -3.6143 0.5035 34 H :s -0.1277 -6.7746 10.2811 5.2032 0.9094 35 H :pz 0.0069 0.1155 -0.2001 -0.0960 -0.0142 36 H :pz -0.0198 -0.4387 0.7472 0.3484 0.0355 37 H :pz -0.2880 1.3336 1.2093 0.7866 -0.2569 41 H :dxx -0.0104 0.0015 0.0975 0.0348 -0.0092 42 H :dyy -0.0104 0.0015 0.0975 0.0348 -0.0092 43 H :dzz 0.0047 -0.0476 0.0197 0.0188 0.0185 44 H :fxxz 0.0025 0.0411 -0.0767 -0.0390 -0.0060 45 H :fyyz 0.0025 0.0411 -0.0767 -0.0390 -0.0060 46 H :fzzz 0.0022 0.0438 -0.0748 -0.0367 -0.0053 Molecular orbitals for symmetry species 2 (B1 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 Li :px 0.0184 0.0687 0.0245 -0.1013 -0.0194 0.0000 0.0322 2 Li :px 0.1773 -0.2935 0.0317 -1.6581 -0.1293 0.0000 0.1810 3 Li :px -0.4852 2.1309 0.2871 2.8194 0.1382 -0.0000 0.0230 4 Li :px 1.2362 -1.3231 -0.1122 -0.9727 -0.0399 0.0000 -0.0134 5 Li :dxz -0.0861 -0.1043 0.8077 -0.0829 1.5537 0.0000 -1.0213 6 Li :dxz 0.3775 0.4513 -3.6358 0.4919 -7.1331 -0.0000 4.9071 7 Li :dxz -0.1862 -0.3220 1.7666 -0.0675 1.5622 0.0000 -0.9374 8 Li :fxxx -0.0088 0.0293 -0.0037 0.0740 0.0399 0.0819 0.0646 9 Li :fxyy -0.0088 0.0293 -0.0037 0.0740 0.0399 -0.2458 0.0646 10 Li :fxzz -0.0112 0.0292 0.0258 0.0940 -0.1126 -0.0000 -0.1962 11 Li :fxxx 0.0227 -0.0670 0.0136 -0.1930 -0.1255 -0.2630 -0.2025 12 Li :fxyy 0.0227 -0.0670 0.0136 -0.1930 -0.1255 0.7890 -0.2025 13 Li :fxzz 0.0275 -0.0587 -0.0889 -0.2396 0.5158 0.0000 0.7564 14 Li :g500 -0.0293 -0.0355 0.2758 -0.0333 0.5464 0.0067 -0.3510 15 Li :g500 -0.0293 -0.0355 0.2758 -0.0333 0.5464 -0.0200 -0.3510 16 Li :g500 -0.0294 -0.0343 0.2729 -0.0327 0.5537 0.0000 -0.3377 17 H :px -0.0049 0.0049 0.0385 0.0238 -0.0961 0.0000 -0.2473 18 H :px 0.0205 -0.0125 -0.1340 -0.0975 0.3514 -0.0000 0.9519 19 H :px -0.0014 0.0098 0.0864 0.0215 -0.2824 0.0000 -0.5743 21 H :dxz -0.0020 0.0022 0.0051 0.0133 -0.0185 -0.0000 -0.0332 22 H :fxxx -0.0019 0.0016 0.0137 0.0094 -0.0362 -0.0002 -0.0940 23 H :fxyy -0.0019 0.0016 0.0137 0.0094 -0.0362 0.0006 -0.0940 24 H :fxzz -0.0021 0.0016 0.0147 0.0092 -0.0313 0.0000 -0.0916 Orbital 8 9 10 1 Li :px 0.3350 0.0232 0.0556 2 Li :px -0.1814 -0.3478 1.3248 3 Li :px 2.3534 0.1200 -0.0801 4 Li :px -0.6361 -0.0254 0.0165 5 Li :dxz -0.1106 2.9218 1.0594 6 Li :dxz 0.2298 -11.4539 -2.5767 7 Li :dxz -0.0102 1.3963 0.4233 8 Li :fxxx 0.1706 0.0076 0.0058 9 Li :fxyy 0.1706 0.0076 0.0058 10 Li :fxzz 0.1977 -0.1118 0.0177 11 Li :fxxx -0.4769 0.0252 -0.1772 12 Li :fxyy -0.4769 0.0252 -0.1772 13 Li :fxzz -0.5233 -0.1998 0.5418 14 Li :g500 -0.0333 1.0035 0.3991 15 Li :g500 -0.0333 1.0035 0.3991 16 Li :g500 -0.0297 1.0209 0.3728 17 H :px 0.0614 0.4539 -1.0283 18 H :px -0.2252 -1.6564 3.8175 19 H :px 0.0976 1.2624 -3.1810 21 H :dxz 0.0189 -0.0188 0.0379 22 H :fxxx 0.0226 0.1655 -0.3803 23 H :fxyy 0.0226 0.1655 -0.3803 24 H :fxzz 0.0232 0.1722 -0.3800 Molecular orbitals for symmetry species 3 (B2 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 Li :py 0.0184 0.0687 0.0245 -0.1013 -0.0194 -0.0000 0.0322 2 Li :py 0.1773 -0.2935 0.0317 -1.6581 -0.1293 0.0000 0.1810 3 Li :py -0.4852 2.1309 0.2871 2.8194 0.1382 -0.0000 0.0230 4 Li :py 1.2362 -1.3231 -0.1122 -0.9727 -0.0399 0.0000 -0.0134 5 Li :dyz -0.0861 -0.1043 0.8077 -0.0829 1.5537 0.0000 -1.0213 6 Li :dyz 0.3775 0.4513 -3.6358 0.4919 -7.1331 -0.0000 4.9071 7 Li :dyz -0.1862 -0.3220 1.7666 -0.0675 1.5622 0.0000 -0.9374 8 Li :fxxy -0.0088 0.0293 -0.0037 0.0740 0.0399 -0.2458 0.0646 9 Li :fyyy -0.0088 0.0293 -0.0037 0.0740 0.0399 0.0819 0.0646 10 Li :fyzz -0.0112 0.0292 0.0258 0.0940 -0.1126 -0.0000 -0.1962 11 Li :fxxy 0.0227 -0.0670 0.0136 -0.1930 -0.1255 0.7890 -0.2025 12 Li :fyyy 0.0227 -0.0670 0.0136 -0.1930 -0.1255 -0.2630 -0.2025 13 Li :fyzz 0.0275 -0.0587 -0.0889 -0.2396 0.5158 0.0000 0.7564 14 Li :g500 -0.0293 -0.0355 0.2758 -0.0333 0.5464 -0.0200 -0.3510 15 Li :g500 -0.0293 -0.0355 0.2758 -0.0333 0.5464 0.0067 -0.3510 16 Li :g500 -0.0294 -0.0343 0.2729 -0.0327 0.5537 0.0000 -0.3377 17 H :py -0.0049 0.0049 0.0385 0.0238 -0.0961 0.0000 -0.2473 18 H :py 0.0205 -0.0125 -0.1340 -0.0975 0.3514 -0.0000 0.9519 19 H :py -0.0014 0.0098 0.0864 0.0215 -0.2824 0.0000 -0.5743 21 H :dyz -0.0020 0.0022 0.0051 0.0133 -0.0185 0.0000 -0.0332 22 H :fxxy -0.0019 0.0016 0.0137 0.0094 -0.0362 0.0006 -0.0940 23 H :fyyy -0.0019 0.0016 0.0137 0.0094 -0.0362 -0.0002 -0.0940 24 H :fyzz -0.0021 0.0016 0.0147 0.0092 -0.0313 0.0000 -0.0916 Orbital 8 9 10 1 Li :py 0.3350 0.0232 0.0556 2 Li :py -0.1814 -0.3478 1.3248 3 Li :py 2.3534 0.1200 -0.0801 4 Li :py -0.6361 -0.0254 0.0165 5 Li :dyz -0.1106 2.9218 1.0594 6 Li :dyz 0.2298 -11.4539 -2.5767 7 Li :dyz -0.0102 1.3963 0.4233 8 Li :fxxy 0.1706 0.0076 0.0058 9 Li :fyyy 0.1706 0.0076 0.0058 10 Li :fyzz 0.1977 -0.1118 0.0177 11 Li :fxxy -0.4769 0.0252 -0.1772 12 Li :fyyy -0.4769 0.0252 -0.1772 13 Li :fyzz -0.5233 -0.1998 0.5418 14 Li :g500 -0.0333 1.0035 0.3991 15 Li :g500 -0.0333 1.0035 0.3991 16 Li :g500 -0.0297 1.0209 0.3728 17 H :py 0.0614 0.4539 -1.0283 18 H :py -0.2252 -1.6564 3.8175 19 H :py 0.0976 1.2624 -3.1810 21 H :dyz 0.0189 -0.0188 0.0379 22 H :fxxy 0.0226 0.1655 -0.3803 23 H :fyyy 0.0226 0.1655 -0.3803 24 H :fyzz 0.0232 0.1722 -0.3800 Molecular orbitals for symmetry species 4 (A2 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 Li :dxy -0.8120 -1.6833 -0.8281 3.0887 -0.0697 0.0000 0.2457 2 Li :dxy 3.6440 7.7831 3.8870 -11.5035 0.3102 -0.0000 -0.8783 3 Li :dxy -1.8130 -1.6520 -0.7561 1.4404 -0.0378 0.0000 0.0922 4 Li :fxyz -0.0274 0.1627 -0.3737 -0.1433 -0.2977 0.0000 1.5731 5 Li :fxyz 0.0835 -0.5974 1.1400 0.0824 0.2580 -0.0000 -0.9958 6 Li :g500 -0.2774 -0.5877 -0.2864 1.0738 -0.1392 0.2887 0.0619 7 Li :g500 -0.2774 -0.5877 -0.2864 1.0738 -0.1392 -0.2887 0.0619 8 Li :g500 -0.2776 -0.5756 -0.3220 1.0831 0.6434 -0.0000 0.2347 9 H :dxy -0.0002 -0.0002 -0.0002 0.0013 0.0180 0.0000 0.0065 10 H :dxy 0.0006 -0.0002 0.0123 -0.0046 -0.1187 0.0000 -0.0386 11 H :fxyz -0.0003 0.0032 -0.0065 -0.0013 0.0171 -0.0000 0.0183 Orbital 8 9 10 1 Li :dxy -0.8203 -0.2308 0.1273 2 Li :dxy 9.9092 0.3989 0.0626 3 Li :dxy -0.9565 -0.0255 -0.0009 4 Li :fxyz -0.0044 -0.5716 0.2554 5 Li :fxyz -0.0061 0.1007 -0.1508 6 Li :g500 -1.0941 -0.0018 -0.0224 7 Li :g500 -1.0941 -0.0018 -0.0224 8 Li :g500 -1.1025 -0.3929 0.0470 9 H :dxy -0.0030 -0.1588 -0.0686 10 H :dxy 0.0263 1.3785 -0.0995 11 H :fxyz 0.0001 0.0080 1.0164 Total CPU time used in SIRIUS : 1.48 seconds Total wall time used in SIRIUS : 0.45 seconds Date and time (Linux) : Sat Jan 18 07:26:55 2020 Host name : nazare108 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 -2.4274 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 : 44 Number of t2 amplitudes : 1656 Total number of amplitudes in ccsd : 1700 Iter. 1: Coupled cluster MP2 energy : -8.0083181659504739 Iter. 1: Coupled cluster CC2 energy : -8.0083150807106236 Iter. 2: Coupled cluster CC2 energy : -8.0083882205371353 Iter. 3: Coupled cluster CC2 energy : -8.0083916002389390 Iter. 4: Coupled cluster CC2 energy : -8.0083901797020580 Iter. 5: Coupled cluster CC2 energy : -8.0083904581804184 Iter. 6: Coupled cluster CC2 energy : -8.0083905387854912 Iter. 7: Coupled cluster CC2 energy : -8.0083905263821844 Iter. 8: Coupled cluster CC2 energy : -8.0083905277569389 CC2 energy converged to within 0.10D-07 is -8.008390527757 Final 2-norm of the CC vector function: 2.22050873D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -7.9788000933 Total MP2 energy: -8.0083181660 Total CC2 energy: -8.0083905278 +--------------------------------------------+ ! 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: 1700 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 0.1532623527 4.1704807650 2 0.2368397933 6.4447386126 3 0.2540902285 6.9141468327 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -7.855128175030360 @@ 1 2 -7.771550734423761 @@ 1 3 -7.754300299219785 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.1705 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.0800 % Double Excitation Contribution : 3.9200 % ||T1||/||T2|| : 4.9508 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 | | 0.845064 | | 1 1 | 3 1 | 3 | | 0.430884 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.072037 | | 1 1 1 1 | 3 1 1 1 | 3 1 | 4 | -0.100410 | | 1 1 1 1 | 4 1 1 1 | 4 1 | 7 | 0.058659 | | 1 1 1 1 | 7 1 1 1 | 7 1 | 22 | -0.065100 | | 1 1 1 1 | 9 1 1 1 | 9 1 | 37 | -0.044192 | | 1 1 1 1 | 10 1 1 1 | 10 1 | 46 | -0.040866 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9625 Printed all single excitations greater than 0.196041 Printed all double excitations greater than 0.039598 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.4447 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.7756 % Double Excitation Contribution : 4.2244 % ||T1||/||T2|| : 4.7615 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 | | -0.199787 | | 1 1 | 2 1 | 2 | | 0.921164 | | 1 1 | 6 1 | 6 | | -0.206426 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.083762 | | 1 1 1 1 | 2 2 1 1 | 2 2 | 3 | 0.048486 | | 1 1 1 1 | 3 2 1 1 | 3 2 | 5 | -0.071585 | | 1 1 1 1 | 4 2 1 1 | 4 2 | 8 | 0.068390 | | 1 1 1 1 | 7 2 1 1 | 7 2 | 23 | -0.088897 | | 1 1 1 1 | 9 2 1 1 | 9 2 | 38 | -0.060118 | | 1 1 1 1 | 13 2 1 1 | 13 2 | 80 | 0.043407 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9817 Printed all single excitations greater than 0.195730 Printed all double excitations greater than 0.041107 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 6.9141 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.1564 % Double Excitation Contribution : 3.8436 % ||T1||/||T2|| : 5.0017 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 1 | 1 | | -0.449826 | | 1 1 | 3 1 | 3 | | 0.827151 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 1 1 | 1 1 | 1 | 0.049200 | | 1 1 1 1 | 4 1 1 1 | 4 1 | 7 | -0.039930 | | 1 1 1 1 | 7 1 1 1 | 7 1 | 22 | 0.040932 | | 1 1 1 1 | 3 2 1 1 | 3 2 | 5 | 0.045848 | | 1 1 1 1 | 3 3 1 1 | 3 3 | 6 | -0.068579 | | 1 1 1 1 | 4 3 1 1 | 4 3 | 9 | 0.063973 | | 1 1 1 1 | 7 3 1 1 | 7 3 | 24 | -0.077862 | | 1 1 1 1 | 9 3 1 1 | 9 3 | 39 | -0.048271 | | 1 1 1 1 | 10 3 1 1 | 10 3 | 48 | -0.039435 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9555 Printed all single excitations greater than 0.196119 Printed all double excitations greater than 0.039210 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 3356 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 0.1352208510 3.6795465288 2 0.2209577288 6.0125656518 3 0.2485267570 6.7627570709 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -7.873169676791765 @@ 1 2 -7.787432798983208 @@ 1 3 -7.759863770767691 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.6795 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4944 % Double Excitation Contribution (+/-): 0.0000 % / 0.5056 % ||T1||/||T2|| : 14.0287 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 | | 0.802656 | | 1 1 | 3 1 | 3 | | 0.496587 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.016404 | | 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | 0.025381 | | 1 1 1 1 | 7 1 1 1 | 7 1 | (-) 22 | -0.026192 | | 1 1 1 1 | 9 1 1 1 | 9 1 | (-) 37 | -0.021103 | | 1 1 1 1 | 10 1 1 1 | 10 1 | (-) 46 | -0.019130 | | 1 1 1 1 | 13 1 1 1 | 13 1 | (-) 79 | 0.015981 | | 1 1 1 1 | 15 1 1 1 | 15 1 | (-) 106 | 0.016985 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9454 Printed all single excitations greater than 0.199494 Printed all double excitations greater than 0.014220 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.0126 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2812 % Double Excitation Contribution (+/-): 0.0000 % / 0.7188 % ||T1||/||T2|| : 11.7525 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 | | 0.856637 | | 1 1 | 4 1 | 4 | | 0.237230 | | 1 1 | 7 1 | 7 | | -0.294601 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.034995 | | 1 1 1 1 | 3 2 1 1 | 3 2 | (-) 5 | -0.026606 | | 1 1 1 1 | 4 2 1 1 | 4 2 | (-) 8 | 0.026403 | | 1 1 1 1 | 7 2 1 1 | 7 2 | (-) 23 | -0.033038 | | 1 1 1 1 | 9 2 1 1 | 9 2 | (-) 38 | -0.027117 | | 1 1 1 1 | 13 2 1 1 | 13 2 | (-) 80 | 0.020570 | | 1 1 1 1 | 15 2 1 1 | 15 2 | (-) 107 | 0.018850 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9392 Printed all single excitations greater than 0.199280 Printed all double excitations greater than 0.016956 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 6.7628 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8920 % Double Excitation Contribution (+/-): 0.0000 % / 1.1080 % ||T1||/||T2|| : 9.4475 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 | | -0.563171 | | 1 1 | 2 1 | 2 | | 0.251772 | | 1 1 | 3 1 | 3 | | 0.701020 | | 1 1 | 6 1 | 6 | | -0.267623 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 1 1 | 3 1 | (-) 4 | 0.058276 | | 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | -0.029102 | | 1 1 1 1 | 7 1 1 1 | 7 1 | (-) 22 | 0.033132 | | 1 1 1 1 | 3 2 1 1 | 3 2 | (-) 5 | -0.026143 | | 1 1 1 1 | 4 3 1 1 | 4 3 | (-) 9 | 0.023163 | | 1 1 1 1 | 7 3 1 1 | 7 3 | (-) 24 | -0.025497 | | 1 1 1 1 | 9 3 1 1 | 9 3 | (-) 39 | -0.021292 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9753 Printed all single excitations greater than 0.198889 Printed all double excitations greater than 0.021052 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1344 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 0.1886837336 5.1343455696 2 0.2664827233 7.2513637691 3 0.3128221020 8.5123224073 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -7.819706794141227 @@ 2 2 -7.741907804456090 @@ 2 3 -7.695568425741091 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.1343 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.5115 % Double Excitation Contribution : 4.4885 % ||T1||/||T2|| : 4.6129 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 | | 0.769130 | | 2 1 | 2 1 | 2 | | 0.549839 | | 2 1 | 3 1 | 3 | | 0.197185 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.070597 | | 2 1 1 1 | 3 1 1 1 | 3 1 | 3 | -0.065084 | | 2 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.063712 | | 2 1 1 1 | 7 1 1 1 | 7 1 | 7 | -0.064047 | | 2 1 1 1 | 9 1 1 1 | 9 1 | 9 | -0.046623 | | 2 1 1 1 | 21 2 1 1 | 21 2 | 45 | -0.050794 | | 2 1 1 1 | 23 2 1 1 | 23 2 | 47 | -0.046743 | | 2 1 1 1 | 24 2 1 1 | 24 2 | 48 | 0.045321 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9794 Printed all single excitations greater than 0.195460 Printed all double excitations greater than 0.042372 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.2514 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.5944 % Double Excitation Contribution : 4.4056 % ||T1||/||T2|| : 4.6582 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 | | -0.590646 | | 2 1 | 2 1 | 2 | | 0.732584 | | 2 1 | 4 1 | 4 | | -0.248032 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | 0.056728 | | 2 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.043739 | | 2 1 1 1 | 3 1 1 1 | 3 1 | 3 | 0.048247 | | 2 1 1 1 | 4 1 1 1 | 4 1 | 4 | -0.049226 | | 2 1 1 1 | 7 1 1 1 | 7 1 | 7 | 0.060477 | | 2 1 1 1 | 9 1 1 1 | 9 1 | 9 | 0.042100 | | 2 1 1 1 | 21 2 1 1 | 21 2 | 45 | -0.060525 | | 2 1 1 1 | 23 2 1 1 | 23 2 | 47 | -0.063191 | | 2 1 1 1 | 24 2 1 1 | 24 2 | 48 | 0.055109 | | 2 1 1 1 | 3 3 1 1 | 3 3 | 51 | -0.059338 | | 2 1 1 1 | 5 3 1 1 | 5 3 | 53 | -0.042982 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9892 Printed all single excitations greater than 0.195545 Printed all double excitations greater than 0.041979 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.5123 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.9743 % Double Excitation Contribution : 4.0257 % ||T1||/||T2|| : 4.8827 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 | | 0.948325 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 17 4 1 1 | 17 4 | 89 | -0.063004 | | 2 1 1 1 | 18 4 1 1 | 18 4 | 90 | 0.045239 | | 2 1 1 1 | 19 4 1 1 | 19 4 | 91 | -0.064169 | | 2 1 1 1 | 20 4 1 1 | 20 4 | 92 | 0.067032 | | 2 1 1 1 | 23 4 1 1 | 23 4 | 95 | -0.088919 | | 2 1 1 1 | 1 5 1 1 | 1 5 | 97 | -0.058806 | | 2 1 1 1 | 5 5 1 1 | 5 5 | 101 | 0.048640 | | 2 1 1 1 | 7 5 1 1 | 7 5 | 103 | 0.045121 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9642 Printed all single excitations greater than 0.195933 Printed all double excitations greater than 0.040128 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 2664 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 0.1699831553 4.6254769469 2 0.2593856334 7.0582421300 3 0.3007789685 8.1846120739 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -7.838407372502060 @@ 2 2 -7.749004894319649 @@ 2 3 -7.707611559264540 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.6255 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4452 % Double Excitation Contribution (+/-): 0.0000 % / 0.5548 % ||T1||/||T2|| : 13.3885 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 | | 0.676925 | | 2 1 | 2 1 | 2 | | 0.601482 | | 2 1 | 3 1 | 3 | | 0.324707 | | 2 1 | 4 1 | 4 | | -0.218058 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.021888 | | 2 1 1 1 | 3 1 1 1 | 3 1 | (-) 3 | 0.021889 | | 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.020687 | | 2 1 1 1 | 7 1 1 1 | 7 1 | (-) 7 | 0.024964 | | 2 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | 0.018183 | | 2 1 1 1 | 3 3 1 1 | 3 3 | (-) 51 | 0.016511 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9877 Printed all single excitations greater than 0.199444 Printed all double excitations greater than 0.014897 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.0582 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9713 % Double Excitation Contribution (+/-): 0.0000 % / 1.0287 % ||T1||/||T2|| : 9.8089 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 | | 0.720965 | | 2 1 | 2 1 | 2 | | -0.581177 | | 2 1 | 3 1 | 3 | | -0.226539 | | 2 1 | 4 1 | 4 | | 0.252563 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.033575 | | 2 1 1 1 | 3 1 1 1 | 3 1 | (-) 3 | 0.033919 | | 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.030829 | | 2 1 1 1 | 7 1 1 1 | 7 1 | (-) 7 | 0.036946 | | 2 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | 0.026522 | | 2 1 1 1 | 21 2 1 1 | 21 2 | (-) 45 | -0.022743 | | 2 1 1 1 | 3 3 1 1 | 3 3 | (-) 51 | -0.021647 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9894 Printed all single excitations greater than 0.198969 Printed all double excitations greater than 0.020285 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.1846 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1773 % Double Excitation Contribution (+/-): 0.0000 % / 0.8227 % ||T1||/||T2|| : 10.9795 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 | | -0.414050 | | 2 1 | 3 1 | 3 | | 0.877434 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 24 2 1 1 | 24 2 | (-) 48 | 0.018843 | | 2 1 1 1 | 3 3 1 1 | 3 3 | (-) 51 | -0.021581 | | 2 1 1 1 | 17 4 1 1 | 17 4 | (-) 89 | 0.032192 | | 2 1 1 1 | 19 4 1 1 | 19 4 | (-) 91 | 0.030365 | | 2 1 1 1 | 20 4 1 1 | 20 4 | (-) 92 | -0.026712 | | 2 1 1 1 | 23 4 1 1 | 23 4 | (-) 95 | 0.028988 | | 2 1 1 1 | 1 5 1 1 | 1 5 | (-) 97 | 0.024957 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9728 Printed all single excitations greater than 0.199176 Printed all double excitations greater than 0.018141 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1344 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 0.1886837336 5.1343455696 2 0.2664827233 7.2513637691 3 0.3128221020 8.5123224073 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -7.819706794141221 @@ 3 2 -7.741907804456083 @@ 3 3 -7.695568425741085 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.1343 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.5115 % Double Excitation Contribution : 4.4885 % ||T1||/||T2|| : 4.6129 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 | | 0.769130 | | 3 1 | 2 1 | 2 | | 0.549839 | | 3 1 | 3 1 | 3 | | 0.197185 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.070597 | | 3 1 1 1 | 3 1 1 1 | 3 1 | 3 | -0.065084 | | 3 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.063712 | | 3 1 1 1 | 7 1 1 1 | 7 1 | 7 | -0.064047 | | 3 1 1 1 | 9 1 1 1 | 9 1 | 9 | -0.046623 | | 3 1 1 1 | 21 2 1 1 | 21 2 | 45 | -0.050794 | | 3 1 1 1 | 23 2 1 1 | 23 2 | 47 | -0.046743 | | 3 1 1 1 | 24 2 1 1 | 24 2 | 48 | 0.045321 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9794 Printed all single excitations greater than 0.195460 Printed all double excitations greater than 0.042372 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.2514 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.5944 % Double Excitation Contribution : 4.4056 % ||T1||/||T2|| : 4.6582 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 | | -0.590646 | | 3 1 | 2 1 | 2 | | 0.732584 | | 3 1 | 4 1 | 4 | | -0.248032 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | 0.056728 | | 3 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.043739 | | 3 1 1 1 | 3 1 1 1 | 3 1 | 3 | 0.048247 | | 3 1 1 1 | 4 1 1 1 | 4 1 | 4 | -0.049226 | | 3 1 1 1 | 7 1 1 1 | 7 1 | 7 | 0.060477 | | 3 1 1 1 | 9 1 1 1 | 9 1 | 9 | 0.042100 | | 3 1 1 1 | 21 2 1 1 | 21 2 | 45 | -0.060525 | | 3 1 1 1 | 23 2 1 1 | 23 2 | 47 | -0.063191 | | 3 1 1 1 | 24 2 1 1 | 24 2 | 48 | 0.055109 | | 3 1 1 1 | 3 3 1 1 | 3 3 | 51 | -0.059338 | | 3 1 1 1 | 5 3 1 1 | 5 3 | 53 | -0.042982 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9892 Printed all single excitations greater than 0.195545 Printed all double excitations greater than 0.041979 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.5123 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.9743 % Double Excitation Contribution : 4.0257 % ||T1||/||T2|| : 4.8827 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 | | 0.948325 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 17 4 1 1 | 17 4 | 89 | -0.063004 | | 3 1 1 1 | 18 4 1 1 | 18 4 | 90 | 0.045239 | | 3 1 1 1 | 19 4 1 1 | 19 4 | 91 | -0.064169 | | 3 1 1 1 | 20 4 1 1 | 20 4 | 92 | 0.067032 | | 3 1 1 1 | 23 4 1 1 | 23 4 | 95 | -0.088919 | | 3 1 1 1 | 1 5 1 1 | 1 5 | 97 | -0.058806 | | 3 1 1 1 | 5 5 1 1 | 5 5 | 101 | 0.048640 | | 3 1 1 1 | 7 5 1 1 | 7 5 | 103 | 0.045121 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9642 Printed all single excitations greater than 0.195933 Printed all double excitations greater than 0.040128 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 2664 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 0.1699831553 4.6254769469 2 0.2593856334 7.0582421300 3 0.3007789685 8.1846120739 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -7.838407372502061 @@ 3 2 -7.749004894319648 @@ 3 3 -7.707611559264537 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.6255 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4452 % Double Excitation Contribution (+/-): 0.0000 % / 0.5548 % ||T1||/||T2|| : 13.3885 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 | | 0.676925 | | 3 1 | 2 1 | 2 | | 0.601482 | | 3 1 | 3 1 | 3 | | 0.324707 | | 3 1 | 4 1 | 4 | | -0.218058 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.021888 | | 3 1 1 1 | 3 1 1 1 | 3 1 | (-) 3 | 0.021889 | | 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.020687 | | 3 1 1 1 | 7 1 1 1 | 7 1 | (-) 7 | 0.024964 | | 3 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | 0.018183 | | 3 1 1 1 | 3 3 1 1 | 3 3 | (-) 51 | 0.016511 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9877 Printed all single excitations greater than 0.199444 Printed all double excitations greater than 0.014897 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.0582 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9713 % Double Excitation Contribution (+/-): 0.0000 % / 1.0287 % ||T1||/||T2|| : 9.8089 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 | | 0.720965 | | 3 1 | 2 1 | 2 | | -0.581177 | | 3 1 | 3 1 | 3 | | -0.226539 | | 3 1 | 4 1 | 4 | | 0.252563 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.033575 | | 3 1 1 1 | 3 1 1 1 | 3 1 | (-) 3 | 0.033919 | | 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.030829 | | 3 1 1 1 | 7 1 1 1 | 7 1 | (-) 7 | 0.036946 | | 3 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | 0.026522 | | 3 1 1 1 | 21 2 1 1 | 21 2 | (-) 45 | -0.022743 | | 3 1 1 1 | 3 3 1 1 | 3 3 | (-) 51 | -0.021647 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9894 Printed all single excitations greater than 0.198969 Printed all double excitations greater than 0.020285 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.1846 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1773 % Double Excitation Contribution (+/-): 0.0000 % / 0.8227 % ||T1||/||T2|| : 10.9795 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 | | -0.414050 | | 3 1 | 3 1 | 3 | | 0.877434 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 24 2 1 1 | 24 2 | (-) 48 | 0.018843 | | 3 1 1 1 | 3 3 1 1 | 3 3 | (-) 51 | -0.021581 | | 3 1 1 1 | 17 4 1 1 | 17 4 | (-) 89 | 0.032192 | | 3 1 1 1 | 19 4 1 1 | 19 4 | (-) 91 | 0.030365 | | 3 1 1 1 | 20 4 1 1 | 20 4 | (-) 92 | -0.026712 | | 3 1 1 1 | 23 4 1 1 | 23 4 | (-) 95 | 0.028988 | | 3 1 1 1 | 1 5 1 1 | 1 5 | (-) 97 | 0.024957 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9728 Printed all single excitations greater than 0.199176 Printed all double excitations greater than 0.018141 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1071 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 1 Start vector guessed from diagonal ... selected element no. 12 Start vector guessed from diagonal ... selected element no. 13 SYMMETRY CLASS NR. 4 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3104724385 8.4483848106 2 0.5717668025 15.5585661406 3 0.5933484342 16.1458322139 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -7.697918089259459 @@ 4 2 -7.436623725282613 @@ 4 3 -7.415042093536898 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.4484 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.6172 % Double Excitation Contribution : 4.3828 % ||T1||/||T2|| : 4.6708 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 | | 0.967765 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 1 1 1 | 1 1 | 577 | -0.081191 | | 4 1 1 1 | 3 1 1 1 | 3 1 | 579 | -0.076674 | | 4 1 1 1 | 4 1 1 1 | 4 1 | 580 | 0.078381 | | 4 1 1 1 | 7 1 1 1 | 7 1 | 583 | -0.078653 | | 4 1 1 1 | 9 1 1 1 | 9 1 | 585 | -0.058659 | | 4 1 1 1 | 10 1 1 1 | 10 1 | 586 | -0.043112 | | 4 1 1 1 | 2 2 1 1 | 2 2 | 589 | 0.045027 | | 4 1 1 1 | 4 2 1 1 | 4 2 | 591 | 0.041961 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9851 Printed all single excitations greater than 0.195568 Printed all double excitations greater than 0.041870 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.5586 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.0677 % Double Excitation Contribution : 4.9323 % ||T1||/||T2|| : 4.3903 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 | | 0.791566 | | 4 1 | 3 1 | 3 | | 0.547047 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 2 1 1 | 2 2 | 26 | -0.046119 | | 4 1 1 1 | 1 5 1 1 | 1 5 | 621 | -0.062379 | | 4 1 1 1 | 3 5 1 1 | 3 5 | 623 | -0.061209 | | 4 1 1 1 | 4 5 1 1 | 4 5 | 624 | 0.057505 | | 4 1 1 1 | 7 5 1 1 | 7 5 | 627 | -0.057510 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9707 Printed all single excitations greater than 0.195005 Printed all double excitations greater than 0.044418 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.1458 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.6290 % Double Excitation Contribution : 4.3710 % ||T1||/||T2|| : 4.6774 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 | | 0.562093 | | 4 1 | 3 1 | 3 | | -0.796301 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 3 3 1 1 | 3 3 | 51 | 0.045144 | | 4 1 1 1 | 1 5 1 1 | 1 5 | 621 | -0.050619 | | 4 1 1 1 | 3 5 1 1 | 3 5 | 623 | -0.047985 | | 4 1 1 1 | 7 5 1 1 | 7 5 | 627 | -0.043709 | | 4 1 1 1 | 1 9 1 1 | 1 9 | 665 | 0.048363 | | 4 1 1 1 | 3 9 1 1 | 3 9 | 667 | 0.048058 | | 4 1 1 1 | 4 9 1 1 | 4 9 | 668 | -0.051180 | | 4 1 1 1 | 7 9 1 1 | 7 9 | 671 | 0.059483 | | 4 1 1 1 | 9 9 1 1 | 9 9 | 673 | 0.042228 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9856 Printed all single excitations greater than 0.195580 Printed all double excitations greater than 0.041814 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 2131 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 1 Start vector guessed from diagonal ... selected element no.*** Start vector guessed from diagonal ... selected element no.*** SYMMETRY CLASS NR. 4 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3113432836 8.4720817105 2 0.5717199824 15.5572921020 3 0.5921143625 16.1122514149 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -7.697047244183451 @@ 4 2 -7.436670545342509 @@ 4 3 -7.416276165232974 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.4721 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1244 % Double Excitation Contribution (+/-): 0.0000 % / 0.8756 % ||T1||/||T2|| : 10.6397 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 | | 0.984338 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 1 1 1 | 1 1 | (-) 577 | 0.036210 | | 4 1 1 1 | 2 1 1 1 | 2 1 | (-) 578 | -0.019438 | | 4 1 1 1 | 3 1 1 1 | 3 1 | (-) 579 | 0.035376 | | 4 1 1 1 | 4 1 1 1 | 4 1 | (-) 580 | -0.033559 | | 4 1 1 1 | 7 1 1 1 | 7 1 | (-) 583 | 0.038966 | | 4 1 1 1 | 9 1 1 1 | 9 1 | (-) 585 | 0.028176 | | 4 1 1 1 | 10 1 1 1 | 10 1 | (-) 586 | 0.022145 | | 4 1 1 1 | 2 2 1 1 | 2 2 | (-) 589 | -0.022081 | | 4 1 1 1 | 4 2 1 1 | 4 2 | (-) 591 | -0.021556 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9883 Printed all single excitations greater than 0.199122 Printed all double excitations greater than 0.018715 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.5573 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2182 % Double Excitation Contribution (+/-): 0.0000 % / 0.7818 % ||T1||/||T2|| : 11.2653 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 | | 0.729859 | | 4 1 | 3 1 | 3 | | 0.657411 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 5 1 1 | 1 5 | (-) 621 | 0.025971 | | 4 1 1 1 | 3 5 1 1 | 3 5 | (-) 623 | 0.024944 | | 4 1 1 1 | 4 5 1 1 | 4 5 | (-) 624 | -0.024521 | | 4 1 1 1 | 7 5 1 1 | 7 5 | (-) 627 | 0.025187 | | 4 1 1 1 | 9 5 1 1 | 9 5 | (-) 629 | 0.018222 | | 4 1 1 1 | 4 9 1 1 | 4 9 | (-) 668 | -0.017782 | | 4 1 1 1 | 7 9 1 1 | 7 9 | (-) 671 | 0.019700 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9841 Printed all single excitations greater than 0.199217 Printed all double excitations greater than 0.017684 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.1123 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1962 % Double Excitation Contribution (+/-): 0.0000 % / 0.8038 % ||T1||/||T2|| : 11.1086 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 | | -0.666008 | | 4 1 | 3 1 | 3 | | 0.736433 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 5 1 1 | 1 5 | (-) 621 | -0.025948 | | 4 1 1 1 | 3 5 1 1 | 3 5 | (-) 623 | -0.025030 | | 4 1 1 1 | 4 5 1 1 | 4 5 | (-) 624 | 0.024011 | | 4 1 1 1 | 7 5 1 1 | 7 5 | (-) 627 | -0.025334 | | 4 1 1 1 | 9 5 1 1 | 9 5 | (-) 629 | -0.018180 | | 4 1 1 1 | 1 9 1 1 | 1 9 | (-) 665 | 0.022754 | | 4 1 1 1 | 3 9 1 1 | 3 9 | (-) 667 | 0.022343 | | 4 1 1 1 | 4 9 1 1 | 4 9 | (-) 668 | -0.020406 | | 4 1 1 1 | 7 9 1 1 | 7 9 | (-) 671 | 0.023209 | | 4 1 1 1 | 9 9 1 1 | 9 9 | (-) 673 | 0.018325 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9955 Printed all single excitations greater than 0.199195 Printed all double excitations greater than 0.017932 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 44 Number of t2 amplitudes : 1656 Total number of amplitudes in ccsd : 1700 Iter. 1: Coupled cluster RSTAR energy : -8.0083905277569389 Iter. 1: Coupled cluster CCSD energy : -8.0131456653868103 Iter. 2: Coupled cluster CCSD energy : -8.0157317318228447 Iter. 3: Coupled cluster CCSD energy : -8.0157966459670238 Iter. 4: Coupled cluster CCSD energy : -8.0158236368222635 Iter. 5: Coupled cluster CCSD energy : -8.0158320327718027 Iter. 6: Coupled cluster CCSD energy : -8.0158317674431032 Iter. 7: Coupled cluster CCSD energy : -8.0158315669980542 Iter. 8: Coupled cluster CCSD energy : -8.0158327044905366 Iter. 9: Coupled cluster CCSD energy : -8.0158326873754007 Iter. 10: Coupled cluster CCSD energy : -8.0158326708163301 Iter. 11: Coupled cluster CCSD energy : -8.0158326724952023 CCSD energy converged to within 0.10D-07 is -8.015832672495 Final 2-norm of the CC vector function: 1.00872730D-06 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -7.9788000933 Total RSTAR energy: -8.0083905278 Total CCSD energy: -8.0158326725 +--------------------------------------------+ ! 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: 1700 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 0.1442841302 3.9261709011 2 0.2296927900 6.2502587598 3 0.2481371748 6.7521560009 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -7.871548542336807 @@ 1 2 -7.786139882463800 @@ 1 3 -7.767695497670045 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.9262 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.1948 % Double Excitation Contribution : 8.8052 % ||T1||/||T2|| : 3.2182 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 | | 0.817365 | | 1 1 | 3 1 | 3 | | 0.429396 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.084555 | | 1 1 1 1 | 3 1 1 1 | 3 1 | 4 | -0.131645 | | 1 1 1 1 | 4 1 1 1 | 4 1 | 7 | 0.086432 | | 1 1 1 1 | 7 1 1 1 | 7 1 | 22 | -0.103514 | | 1 1 1 1 | 9 1 1 1 | 9 1 | 37 | -0.065845 | | 1 1 1 1 | 10 1 1 1 | 10 1 | 46 | -0.073510 | | 1 1 1 1 | 13 1 1 1 | 13 1 | 79 | 0.063939 | | 1 1 1 1 | 15 1 1 1 | 15 1 | 106 | 0.060598 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9553 Printed all single excitations greater than 0.190992 Printed all double excitations greater than 0.059347 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.2503 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.4615 % Double Excitation Contribution : 8.5385 % ||T1||/||T2|| : 3.2729 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 | | 0.901716 | | 1 1 | 6 1 | 6 | | -0.203274 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.100380 | | 1 1 1 1 | 3 2 1 1 | 3 2 | 5 | -0.097216 | | 1 1 1 1 | 4 2 1 1 | 4 2 | 8 | 0.092659 | | 1 1 1 1 | 7 2 1 1 | 7 2 | 23 | -0.125549 | | 1 1 1 1 | 9 2 1 1 | 9 2 | 38 | -0.088774 | | 1 1 1 1 | 10 2 1 1 | 10 2 | 47 | -0.064151 | | 1 1 1 1 | 13 2 1 1 | 13 2 | 80 | 0.077738 | | 1 1 1 1 | 15 2 1 1 | 15 2 | 107 | 0.069350 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9598 Printed all single excitations greater than 0.191271 Printed all double excitations greater than 0.058441 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 6.7522 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.4851 % Double Excitation Contribution : 7.5149 % ||T1||/||T2|| : 3.5081 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 | | -0.467452 | | 1 1 | 3 1 | 3 | | 0.797849 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 3 1 1 | 3 3 | 6 | -0.084805 | | 1 1 1 1 | 4 3 1 1 | 4 3 | 9 | 0.082913 | | 1 1 1 1 | 7 3 1 1 | 7 3 | 24 | -0.113630 | | 1 1 1 1 | 9 3 1 1 | 9 3 | 39 | -0.069063 | | 1 1 1 1 | 10 3 1 1 | 10 3 | 48 | -0.068730 | | 1 1 1 1 | 13 3 1 1 | 13 3 | 81 | 0.065229 | | 1 1 1 1 | 15 3 1 1 | 15 3 | 108 | 0.059569 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9483 Printed all single excitations greater than 0.192338 Printed all double excitations greater than 0.054826 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 3356 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 0.1316131743 3.5813766519 2 0.2164286744 5.8893238134 3 0.2434917027 6.6257462741 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -7.884219498232714 @@ 1 2 -7.799403998085716 @@ 1 3 -7.772340969794658 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.5814 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7477 % Double Excitation Contribution (+/-): 0.0000 % / 1.2523 % ||T1||/||T2|| : 8.8800 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 | | 0.807718 | | 1 1 | 3 1 | 3 | | 0.491047 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.022510 | | 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | 0.034616 | | 1 1 1 1 | 7 1 1 1 | 7 1 | (-) 22 | -0.041102 | | 1 1 1 1 | 9 1 1 1 | 9 1 | (-) 37 | -0.032695 | | 1 1 1 1 | 10 1 1 1 | 10 1 | (-) 46 | -0.029888 | | 1 1 1 1 | 13 1 1 1 | 13 1 | (-) 79 | 0.028819 | | 1 1 1 1 | 15 1 1 1 | 15 1 | (-) 106 | 0.030188 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9490 Printed all single excitations greater than 0.198744 Printed all double excitations greater than 0.022381 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.8893 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3604 % Double Excitation Contribution (+/-): 0.0000 % / 1.6396 % ||T1||/||T2|| : 7.7453 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 | | 0.865749 | | 1 1 | 4 1 | 4 | | 0.232594 | | 1 1 | 7 1 | 7 | | -0.285084 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.045344 | | 1 1 1 1 | 3 2 1 1 | 3 2 | (-) 5 | -0.040741 | | 1 1 1 1 | 4 2 1 1 | 4 2 | (-) 8 | 0.036024 | | 1 1 1 1 | 7 2 1 1 | 7 2 | (-) 23 | -0.049306 | | 1 1 1 1 | 9 2 1 1 | 9 2 | (-) 38 | -0.038769 | | 1 1 1 1 | 10 2 1 1 | 10 2 | (-) 47 | -0.030179 | | 1 1 1 1 | 13 2 1 1 | 13 2 | (-) 80 | 0.036234 | | 1 1 1 1 | 15 2 1 1 | 15 2 | (-) 107 | 0.032715 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9472 Printed all single excitations greater than 0.198354 Printed all double excitations greater than 0.025610 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 6.6257 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9308 % Double Excitation Contribution (+/-): 0.0000 % / 2.0692 % ||T1||/||T2|| : 6.8796 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 | | -0.557352 | | 1 1 | 2 1 | 2 | | 0.206859 | | 1 1 | 3 1 | 3 | | 0.712850 | | 1 1 | 6 1 | 6 | | -0.263539 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 1 1 | 3 1 | (-) 4 | 0.067021 | | 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | -0.034054 | | 1 1 1 1 | 7 1 1 1 | 7 1 | (-) 22 | 0.045419 | | 1 1 1 1 | 3 2 1 1 | 3 2 | (-) 5 | -0.028905 | | 1 1 1 1 | 4 3 1 1 | 4 3 | (-) 9 | 0.029936 | | 1 1 1 1 | 7 3 1 1 | 7 3 | (-) 24 | -0.036575 | | 1 1 1 1 | 9 3 1 1 | 9 3 | (-) 39 | -0.030924 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9710 Printed all single excitations greater than 0.197920 Printed all double excitations greater than 0.028769 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1344 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 0.1800180967 4.8985415928 2 0.2600227836 7.0755798692 3 0.3044287831 8.2839285825 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -7.835814575841969 @@ 2 2 -7.755809888846272 @@ 2 3 -7.711403889359093 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.8985 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.8659 % Double Excitation Contribution : 9.1341 % ||T1||/||T2|| : 3.1541 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 | | 0.738066 | | 2 1 | 2 1 | 2 | | 0.546533 | | 2 1 | 3 1 | 3 | | 0.204063 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.080724 | | 2 1 1 1 | 3 1 1 1 | 3 1 | 3 | -0.082616 | | 2 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.078128 | | 2 1 1 1 | 7 1 1 1 | 7 1 | 7 | -0.094249 | | 2 1 1 1 | 9 1 1 1 | 9 1 | 9 | -0.065988 | | 2 1 1 1 | 10 1 1 1 | 10 1 | 10 | -0.061948 | | 2 1 1 1 | 13 1 1 1 | 13 1 | 13 | 0.062024 | | 2 1 1 1 | 21 2 1 1 | 21 2 | 45 | -0.064625 | | 2 1 1 1 | 23 2 1 1 | 23 2 | 47 | -0.064651 | | 2 1 1 1 | 24 2 1 1 | 24 2 | 48 | 0.062425 | | 2 1 1 1 | 3 3 1 1 | 3 3 | 51 | -0.066036 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9706 Printed all single excitations greater than 0.190647 Printed all double excitations greater than 0.060445 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.0756 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.6131 % Double Excitation Contribution : 8.3869 % ||T1||/||T2|| : 3.3050 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 | | -0.597007 | | 2 1 | 2 1 | 2 | | 0.699892 | | 2 1 | 4 1 | 4 | | -0.246253 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | 0.060054 | | 2 1 1 1 | 3 1 1 1 | 3 1 | 3 | 0.061685 | | 2 1 1 1 | 4 1 1 1 | 4 1 | 4 | -0.058172 | | 2 1 1 1 | 7 1 1 1 | 7 1 | 7 | 0.081670 | | 2 1 1 1 | 9 1 1 1 | 9 1 | 9 | 0.060521 | | 2 1 1 1 | 21 2 1 1 | 21 2 | 45 | -0.074114 | | 2 1 1 1 | 23 2 1 1 | 23 2 | 47 | -0.078891 | | 2 1 1 1 | 24 2 1 1 | 24 2 | 48 | 0.072242 | | 2 1 1 1 | 3 3 1 1 | 3 3 | 51 | -0.085443 | | 2 1 1 1 | 5 3 1 1 | 5 3 | 53 | -0.059535 | | 2 1 1 1 | 6 3 1 1 | 6 3 | 54 | -0.062336 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9796 Printed all single excitations greater than 0.191429 Printed all double excitations greater than 0.057920 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.2839 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.4533 % Double Excitation Contribution : 8.5467 % ||T1||/||T2|| : 3.2712 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 | | 0.920902 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 17 4 1 1 | 17 4 | 89 | -0.088781 | | 2 1 1 1 | 19 4 1 1 | 19 4 | 91 | -0.095674 | | 2 1 1 1 | 20 4 1 1 | 20 4 | 92 | 0.093328 | | 2 1 1 1 | 23 4 1 1 | 23 4 | 95 | -0.129319 | | 2 1 1 1 | 1 5 1 1 | 1 5 | 97 | -0.088590 | | 2 1 1 1 | 2 5 1 1 | 2 5 | 98 | -0.066161 | | 2 1 1 1 | 5 5 1 1 | 5 5 | 101 | 0.083901 | | 2 1 1 1 | 7 5 1 1 | 7 5 | 103 | 0.075755 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9568 Printed all single excitations greater than 0.191262 Printed all double excitations greater than 0.058469 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 2664 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 0.1642599889 4.4697416674 2 0.2540520704 6.9131084962 3 0.2937265211 7.9927052183 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -7.851572683627772 @@ 2 2 -7.761780602124288 @@ 2 3 -7.722106151395703 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.4697 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3844 % Double Excitation Contribution (+/-): 0.0000 % / 1.6156 % ||T1||/||T2|| : 7.8037 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 | | 0.678418 | | 2 1 | 2 1 | 2 | | 0.600070 | | 2 1 | 3 1 | 3 | | 0.314345 | | 2 1 | 4 1 | 4 | | -0.213975 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.032050 | | 2 1 1 1 | 3 1 1 1 | 3 1 | (-) 3 | 0.033485 | | 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.031201 | | 2 1 1 1 | 7 1 1 1 | 7 1 | (-) 7 | 0.039922 | | 2 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | 0.028448 | | 2 1 1 1 | 10 1 1 1 | 10 1 | (-) 10 | 0.025490 | | 2 1 1 1 | 13 1 1 1 | 13 1 | (-) 13 | -0.026135 | | 2 1 1 1 | 21 2 1 1 | 21 2 | (-) 45 | 0.026036 | | 2 1 1 1 | 23 2 1 1 | 23 2 | (-) 47 | 0.027193 | | 2 1 1 1 | 24 2 1 1 | 24 2 | (-) 48 | -0.025428 | | 2 1 1 1 | 3 3 1 1 | 3 3 | (-) 51 | 0.030962 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9873 Printed all single excitations greater than 0.198378 Printed all double excitations greater than 0.025421 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.9131 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9650 % Double Excitation Contribution (+/-): 0.0000 % / 2.0350 % ||T1||/||T2|| : 6.9382 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 | | 0.710474 | | 2 1 | 2 1 | 2 | | -0.589879 | | 2 1 | 3 1 | 3 | | -0.210857 | | 2 1 | 4 1 | 4 | | 0.258186 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.037196 | | 2 1 1 1 | 3 1 1 1 | 3 1 | (-) 3 | 0.039898 | | 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.036579 | | 2 1 1 1 | 7 1 1 1 | 7 1 | (-) 7 | 0.049206 | | 2 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | 0.036051 | | 2 1 1 1 | 13 1 1 1 | 13 1 | (-) 13 | -0.032833 | | 2 1 1 1 | 15 1 1 1 | 15 1 | (-) 15 | -0.029465 | | 2 1 1 1 | 21 2 1 1 | 21 2 | (-) 45 | -0.029188 | | 2 1 1 1 | 3 3 1 1 | 3 3 | (-) 51 | -0.033860 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9878 Printed all single excitations greater than 0.197954 Printed all double excitations greater than 0.028531 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.9927 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0263 % Double Excitation Contribution (+/-): 0.0000 % / 1.9737 % ||T1||/||T2|| : 7.0474 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 | | -0.384891 | | 2 1 | 3 1 | 3 | | 0.883728 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 3 1 1 | 3 3 | (-) 51 | -0.029046 | | 2 1 1 1 | 17 4 1 1 | 17 4 | (-) 89 | 0.045530 | | 2 1 1 1 | 19 4 1 1 | 19 4 | (-) 91 | 0.045838 | | 2 1 1 1 | 20 4 1 1 | 20 4 | (-) 92 | -0.039491 | | 2 1 1 1 | 23 4 1 1 | 23 4 | (-) 95 | 0.049508 | | 2 1 1 1 | 1 5 1 1 | 1 5 | (-) 97 | 0.038383 | | 2 1 1 1 | 2 5 1 1 | 2 5 | (-) 98 | 0.031657 | | 2 1 1 1 | 5 5 1 1 | 5 5 | (-) 101 | -0.033487 | | 2 1 1 1 | 7 5 1 1 | 7 5 | (-) 103 | -0.030812 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9709 Printed all single excitations greater than 0.198016 Printed all double excitations greater than 0.028098 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1344 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 0.1800180967 4.8985415928 2 0.2600227836 7.0755798692 3 0.3044287831 8.2839285825 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -7.835814575841971 @@ 3 2 -7.755809888846274 @@ 3 3 -7.711403889359089 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.8985 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.8659 % Double Excitation Contribution : 9.1341 % ||T1||/||T2|| : 3.1541 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 | | 0.738066 | | 3 1 | 2 1 | 2 | | 0.546533 | | 3 1 | 3 1 | 3 | | 0.204063 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.080724 | | 3 1 1 1 | 3 1 1 1 | 3 1 | 3 | -0.082616 | | 3 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.078128 | | 3 1 1 1 | 7 1 1 1 | 7 1 | 7 | -0.094249 | | 3 1 1 1 | 9 1 1 1 | 9 1 | 9 | -0.065988 | | 3 1 1 1 | 10 1 1 1 | 10 1 | 10 | -0.061948 | | 3 1 1 1 | 13 1 1 1 | 13 1 | 13 | 0.062024 | | 3 1 1 1 | 21 2 1 1 | 21 2 | 45 | -0.064625 | | 3 1 1 1 | 23 2 1 1 | 23 2 | 47 | -0.064651 | | 3 1 1 1 | 24 2 1 1 | 24 2 | 48 | 0.062425 | | 3 1 1 1 | 3 3 1 1 | 3 3 | 51 | -0.066036 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9706 Printed all single excitations greater than 0.190647 Printed all double excitations greater than 0.060445 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.0756 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.6131 % Double Excitation Contribution : 8.3869 % ||T1||/||T2|| : 3.3050 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 | | -0.597007 | | 3 1 | 2 1 | 2 | | 0.699892 | | 3 1 | 4 1 | 4 | | -0.246253 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | 0.060054 | | 3 1 1 1 | 3 1 1 1 | 3 1 | 3 | 0.061685 | | 3 1 1 1 | 4 1 1 1 | 4 1 | 4 | -0.058172 | | 3 1 1 1 | 7 1 1 1 | 7 1 | 7 | 0.081670 | | 3 1 1 1 | 9 1 1 1 | 9 1 | 9 | 0.060521 | | 3 1 1 1 | 21 2 1 1 | 21 2 | 45 | -0.074114 | | 3 1 1 1 | 23 2 1 1 | 23 2 | 47 | -0.078891 | | 3 1 1 1 | 24 2 1 1 | 24 2 | 48 | 0.072242 | | 3 1 1 1 | 3 3 1 1 | 3 3 | 51 | -0.085443 | | 3 1 1 1 | 5 3 1 1 | 5 3 | 53 | -0.059535 | | 3 1 1 1 | 6 3 1 1 | 6 3 | 54 | -0.062336 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9796 Printed all single excitations greater than 0.191429 Printed all double excitations greater than 0.057920 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.2839 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.4533 % Double Excitation Contribution : 8.5467 % ||T1||/||T2|| : 3.2712 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 | | 0.920902 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 17 4 1 1 | 17 4 | 89 | -0.088781 | | 3 1 1 1 | 19 4 1 1 | 19 4 | 91 | -0.095674 | | 3 1 1 1 | 20 4 1 1 | 20 4 | 92 | 0.093328 | | 3 1 1 1 | 23 4 1 1 | 23 4 | 95 | -0.129319 | | 3 1 1 1 | 1 5 1 1 | 1 5 | 97 | -0.088590 | | 3 1 1 1 | 2 5 1 1 | 2 5 | 98 | -0.066161 | | 3 1 1 1 | 5 5 1 1 | 5 5 | 101 | 0.083901 | | 3 1 1 1 | 7 5 1 1 | 7 5 | 103 | 0.075755 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9568 Printed all single excitations greater than 0.191262 Printed all double excitations greater than 0.058469 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 2664 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 0.1642599889 4.4697416674 2 0.2540520704 6.9131084962 3 0.2937265211 7.9927052183 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -7.851572683627772 @@ 3 2 -7.761780602124288 @@ 3 3 -7.722106151395700 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.4697 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3844 % Double Excitation Contribution (+/-): 0.0000 % / 1.6156 % ||T1||/||T2|| : 7.8037 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 | | 0.678418 | | 3 1 | 2 1 | 2 | | 0.600070 | | 3 1 | 3 1 | 3 | | 0.314345 | | 3 1 | 4 1 | 4 | | -0.213975 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.032050 | | 3 1 1 1 | 3 1 1 1 | 3 1 | (-) 3 | 0.033485 | | 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.031201 | | 3 1 1 1 | 7 1 1 1 | 7 1 | (-) 7 | 0.039922 | | 3 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | 0.028448 | | 3 1 1 1 | 10 1 1 1 | 10 1 | (-) 10 | 0.025490 | | 3 1 1 1 | 13 1 1 1 | 13 1 | (-) 13 | -0.026135 | | 3 1 1 1 | 21 2 1 1 | 21 2 | (-) 45 | 0.026036 | | 3 1 1 1 | 23 2 1 1 | 23 2 | (-) 47 | 0.027193 | | 3 1 1 1 | 24 2 1 1 | 24 2 | (-) 48 | -0.025428 | | 3 1 1 1 | 3 3 1 1 | 3 3 | (-) 51 | 0.030962 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9873 Printed all single excitations greater than 0.198378 Printed all double excitations greater than 0.025421 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.9131 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9650 % Double Excitation Contribution (+/-): 0.0000 % / 2.0350 % ||T1||/||T2|| : 6.9382 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 | | 0.710474 | | 3 1 | 2 1 | 2 | | -0.589879 | | 3 1 | 3 1 | 3 | | -0.210857 | | 3 1 | 4 1 | 4 | | 0.258186 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.037196 | | 3 1 1 1 | 3 1 1 1 | 3 1 | (-) 3 | 0.039898 | | 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.036579 | | 3 1 1 1 | 7 1 1 1 | 7 1 | (-) 7 | 0.049206 | | 3 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | 0.036051 | | 3 1 1 1 | 13 1 1 1 | 13 1 | (-) 13 | -0.032833 | | 3 1 1 1 | 15 1 1 1 | 15 1 | (-) 15 | -0.029465 | | 3 1 1 1 | 21 2 1 1 | 21 2 | (-) 45 | -0.029188 | | 3 1 1 1 | 3 3 1 1 | 3 3 | (-) 51 | -0.033860 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9878 Printed all single excitations greater than 0.197954 Printed all double excitations greater than 0.028531 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.9927 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0263 % Double Excitation Contribution (+/-): 0.0000 % / 1.9737 % ||T1||/||T2|| : 7.0474 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 | | -0.384891 | | 3 1 | 3 1 | 3 | | 0.883728 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 3 3 1 1 | 3 3 | (-) 51 | -0.029046 | | 3 1 1 1 | 17 4 1 1 | 17 4 | (-) 89 | 0.045530 | | 3 1 1 1 | 19 4 1 1 | 19 4 | (-) 91 | 0.045838 | | 3 1 1 1 | 20 4 1 1 | 20 4 | (-) 92 | -0.039491 | | 3 1 1 1 | 23 4 1 1 | 23 4 | (-) 95 | 0.049508 | | 3 1 1 1 | 1 5 1 1 | 1 5 | (-) 97 | 0.038383 | | 3 1 1 1 | 2 5 1 1 | 2 5 | (-) 98 | 0.031657 | | 3 1 1 1 | 5 5 1 1 | 5 5 | (-) 101 | -0.033487 | | 3 1 1 1 | 7 5 1 1 | 7 5 | (-) 103 | -0.030812 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9709 Printed all single excitations greater than 0.198016 Printed all double excitations greater than 0.028098 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1071 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 0.3031868458 8.2501337476 2 0.5516524348 15.0112263530 3 0.5791868011 15.7604745742 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -7.712645826729013 @@ 4 2 -7.464180237722246 @@ 4 3 -7.436645871390853 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.2501 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.4366 % Double Excitation Contribution : 8.5634 % ||T1||/||T2|| : 3.2677 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 | | 0.945760 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 1 1 1 | 1 1 | 577 | -0.097938 | | 4 1 1 1 | 3 1 1 1 | 3 1 | 579 | -0.101450 | | 4 1 1 1 | 4 1 1 1 | 4 1 | 580 | 0.095989 | | 4 1 1 1 | 7 1 1 1 | 7 1 | 583 | -0.119741 | | 4 1 1 1 | 9 1 1 1 | 9 1 | 585 | -0.085126 | | 4 1 1 1 | 10 1 1 1 | 10 1 | 586 | -0.075245 | | 4 1 1 1 | 2 2 1 1 | 2 2 | 589 | 0.079202 | | 4 1 1 1 | 4 2 1 1 | 4 2 | 591 | 0.074455 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9811 Printed all single excitations greater than 0.191245 Printed all double excitations greater than 0.058526 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.0112 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 65.6084 % Double Excitation Contribution : 34.3916 % ||T1||/||T2|| : 1.3812 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 | | 0.488073 | | 4 1 | 3 1 | 3 | | 0.626643 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | -0.148720 | | 3 2 1 1 | 3 1 1 1 | 3 1 | 3 | -0.120509 | | 3 2 1 1 | 1 2 1 1 | 1 2 | 25 | -0.148720 | | 3 2 1 1 | 2 2 1 1 | 2 2 | 26 | -0.183439 | | 3 2 1 1 | 3 2 1 1 | 3 2 | 27 | -0.158504 | | 3 2 1 1 | 1 3 1 1 | 1 3 | 49 | -0.120509 | | 3 2 1 1 | 2 3 1 1 | 2 3 | 50 | -0.158504 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.8877 Printed all single excitations greater than 0.161998 Printed all double excitations greater than 0.117289 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.7605 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 81.3700 % Double Excitation Contribution : 18.6300 % ||T1||/||T2|| : 2.0899 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 | | 0.814605 | | 4 1 | 3 1 | 3 | | -0.382380 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 1 1 | 1 1 | 1 | 0.090087 | | 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | 0.097512 | | 3 2 1 1 | 3 1 1 1 | 3 1 | 3 | 0.092677 | | 3 2 1 1 | 1 2 1 1 | 1 2 | 25 | 0.097512 | | 3 2 1 1 | 2 2 1 1 | 2 2 | 26 | 0.086588 | | 3 2 1 1 | 3 2 1 1 | 3 2 | 27 | 0.095258 | | 3 2 1 1 | 1 3 1 1 | 1 3 | 49 | 0.092677 | | 3 2 1 1 | 2 3 1 1 | 2 3 | 50 | 0.095258 | | 3 2 1 1 | 3 3 1 1 | 3 3 | 51 | 0.094123 | | 4 1 1 1 | 1 5 1 1 | 1 5 | 621 | -0.093076 | | 4 1 1 1 | 3 5 1 1 | 3 5 | 623 | -0.095106 | | 4 1 1 1 | 4 5 1 1 | 4 5 | 624 | 0.090187 | | 4 1 1 1 | 7 5 1 1 | 7 5 | 627 | -0.102649 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9618 Printed all single excitations greater than 0.180411 Printed all double excitations greater than 0.086325 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 2131 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 0.3030318563 8.2459162700 2 0.5632250080 15.3261320897 3 0.5832298934 15.8704927113 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -7.712800816180634 @@ 4 2 -7.452607664480599 @@ 4 3 -7.432602779124024 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.2459 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8710 % Double Excitation Contribution (+/-): 0.0000 % / 2.1290 % ||T1||/||T2|| : 6.7801 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 | | 0.977795 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 1 1 1 | 1 1 | (-) 577 | 0.049890 | | 4 1 1 1 | 3 1 1 1 | 3 1 | (-) 579 | 0.051865 | | 4 1 1 1 | 4 1 1 1 | 4 1 | (-) 580 | -0.048448 | | 4 1 1 1 | 7 1 1 1 | 7 1 | (-) 583 | 0.061465 | | 4 1 1 1 | 9 1 1 1 | 9 1 | (-) 585 | 0.043640 | | 4 1 1 1 | 10 1 1 1 | 10 1 | (-) 586 | 0.038936 | | 4 1 1 1 | 2 2 1 1 | 2 2 | (-) 589 | -0.040587 | | 4 1 1 1 | 4 2 1 1 | 4 2 | (-) 591 | -0.038409 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9869 Printed all single excitations greater than 0.197860 Printed all double excitations greater than 0.029182 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.3261 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9342 % Double Excitation Contribution (+/-): 0.0000 % / 2.0658 % ||T1||/||T2|| : 6.8853 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 | | 0.742759 | | 4 1 | 3 1 | 3 | | 0.632296 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 5 1 1 | 1 5 | (-) 621 | 0.037920 | | 4 1 1 1 | 3 5 1 1 | 3 5 | (-) 623 | 0.038981 | | 4 1 1 1 | 4 5 1 1 | 4 5 | (-) 624 | -0.037032 | | 4 1 1 1 | 7 5 1 1 | 7 5 | (-) 627 | 0.043540 | | 4 1 1 1 | 9 5 1 1 | 9 5 | (-) 629 | 0.029977 | | 4 1 1 1 | 10 5 1 1 | 10 5 | (-) 630 | 0.031093 | | 4 1 1 1 | 1 9 1 1 | 1 9 | (-) 665 | 0.030840 | | 4 1 1 1 | 3 9 1 1 | 3 9 | (-) 667 | 0.031354 | | 4 1 1 1 | 4 9 1 1 | 4 9 | (-) 668 | -0.029277 | | 4 1 1 1 | 7 9 1 1 | 7 9 | (-) 671 | 0.035161 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9816 Printed all single excitations greater than 0.197923 Printed all double excitations greater than 0.028746 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.8705 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8672 % Double Excitation Contribution (+/-): 0.0000 % / 2.1328 % ||T1||/||T2|| : 6.7740 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 | | -0.639124 | | 4 1 | 3 1 | 3 | | 0.750865 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 5 1 1 | 1 5 | (-) 621 | -0.033255 | | 4 1 1 1 | 3 5 1 1 | 3 5 | (-) 623 | -0.034383 | | 4 1 1 1 | 4 5 1 1 | 4 5 | (-) 624 | 0.032859 | | 4 1 1 1 | 7 5 1 1 | 7 5 | (-) 627 | -0.039358 | | 4 1 1 1 | 1 9 1 1 | 1 9 | (-) 665 | 0.036395 | | 4 1 1 1 | 3 9 1 1 | 3 9 | (-) 667 | 0.037650 | | 4 1 1 1 | 4 9 1 1 | 4 9 | (-) 668 | -0.034281 | | 4 1 1 1 | 7 9 1 1 | 7 9 | (-) 671 | 0.044290 | | 4 1 1 1 | 9 9 1 1 | 9 9 | (-) 673 | 0.031699 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9920 Printed all single excitations greater than 0.197856 Printed all double excitations greater than 0.029208 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 44 Number of t2 amplitudes : 1656 Total number of amplitudes in ccsd : 1700 Iter. 1: Coupled cluster RSTAR energy : -8.0158326724952023 Iter. 1: Coupled cluster CC3 energy : -8.0158326782986524 CC3 energy converged to within 0.10D-07 is -8.015832678299 Final 2-norm of the CC vector function: 3.06908654D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -7.9788000933 Total RSTAR energy: -8.0158326725 Total CC3 energy: -8.0158326783 +--------------------------------------------+ ! 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: 1700 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= 0.248137 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1442841399 3.9261711667 2 0.2296927859 6.2502586471 3 0.2481371800 6.7521561428 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -7.871548538380098 @@ 1 2 -7.786139892408612 @@ 1 3 -7.767695498259487 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.9262 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.1948 % Double Excitation Contribution : 8.8052 % ||T1||/||T2|| : 3.2182 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 | | 0.817365 | | 1 1 | 3 1 | 3 | | 0.429396 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.084555 | | 1 1 1 1 | 3 1 1 1 | 3 1 | 4 | -0.131645 | | 1 1 1 1 | 4 1 1 1 | 4 1 | 7 | 0.086432 | | 1 1 1 1 | 7 1 1 1 | 7 1 | 22 | -0.103514 | | 1 1 1 1 | 9 1 1 1 | 9 1 | 37 | -0.065845 | | 1 1 1 1 | 10 1 1 1 | 10 1 | 46 | -0.073510 | | 1 1 1 1 | 13 1 1 1 | 13 1 | 79 | 0.063939 | | 1 1 1 1 | 15 1 1 1 | 15 1 | 106 | 0.060598 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9553 Printed all single excitations greater than 0.190992 Printed all double excitations greater than 0.059347 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.2503 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.4615 % Double Excitation Contribution : 8.5385 % ||T1||/||T2|| : 3.2729 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 | | 0.901716 | | 1 1 | 6 1 | 6 | | -0.203274 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.100380 | | 1 1 1 1 | 3 2 1 1 | 3 2 | 5 | -0.097216 | | 1 1 1 1 | 4 2 1 1 | 4 2 | 8 | 0.092659 | | 1 1 1 1 | 7 2 1 1 | 7 2 | 23 | -0.125549 | | 1 1 1 1 | 9 2 1 1 | 9 2 | 38 | -0.088774 | | 1 1 1 1 | 10 2 1 1 | 10 2 | 47 | -0.064151 | | 1 1 1 1 | 13 2 1 1 | 13 2 | 80 | 0.077738 | | 1 1 1 1 | 15 2 1 1 | 15 2 | 107 | 0.069350 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9598 Printed all single excitations greater than 0.191271 Printed all double excitations greater than 0.058441 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 6.7522 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.4851 % Double Excitation Contribution : 7.5149 % ||T1||/||T2|| : 3.5081 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 | | -0.467452 | | 1 1 | 3 1 | 3 | | 0.797849 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 3 1 1 | 3 3 | 6 | -0.084805 | | 1 1 1 1 | 4 3 1 1 | 4 3 | 9 | 0.082913 | | 1 1 1 1 | 7 3 1 1 | 7 3 | 24 | -0.113630 | | 1 1 1 1 | 9 3 1 1 | 9 3 | 39 | -0.069063 | | 1 1 1 1 | 10 3 1 1 | 10 3 | 48 | -0.068730 | | 1 1 1 1 | 13 3 1 1 | 13 3 | 81 | 0.065229 | | 1 1 1 1 | 15 3 1 1 | 15 3 | 108 | 0.059569 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9483 Printed all single excitations greater than 0.192338 Printed all double excitations greater than 0.054826 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= 0.248137 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.144284 3.926171 2 0.229693 6.250259 3 0.248137 6.752156 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 -7.767695498259926 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.9262 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.1948 % Double Excitation Contribution : 8.8052 % ||T1||/||T2|| : 3.2182 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 | | 0.817365 | | 1 1 | 3 1 | 3 | | 0.429396 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.084555 | | 1 1 1 1 | 3 1 1 1 | 3 1 | 4 | -0.131645 | | 1 1 1 1 | 4 1 1 1 | 4 1 | 7 | 0.086432 | | 1 1 1 1 | 7 1 1 1 | 7 1 | 22 | -0.103514 | | 1 1 1 1 | 9 1 1 1 | 9 1 | 37 | -0.065845 | | 1 1 1 1 | 10 1 1 1 | 10 1 | 46 | -0.073510 | | 1 1 1 1 | 13 1 1 1 | 13 1 | 79 | 0.063939 | | 1 1 1 1 | 15 1 1 1 | 15 1 | 106 | 0.060598 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9553 Printed all single excitations greater than 0.190992 Printed all double excitations greater than 0.059347 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.2503 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.4615 % Double Excitation Contribution : 8.5385 % ||T1||/||T2|| : 3.2729 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 | | 0.901716 | | 1 1 | 6 1 | 6 | | -0.203274 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.100380 | | 1 1 1 1 | 3 2 1 1 | 3 2 | 5 | -0.097216 | | 1 1 1 1 | 4 2 1 1 | 4 2 | 8 | 0.092659 | | 1 1 1 1 | 7 2 1 1 | 7 2 | 23 | -0.125549 | | 1 1 1 1 | 9 2 1 1 | 9 2 | 38 | -0.088774 | | 1 1 1 1 | 10 2 1 1 | 10 2 | 47 | -0.064151 | | 1 1 1 1 | 13 2 1 1 | 13 2 | 80 | 0.077738 | | 1 1 1 1 | 15 2 1 1 | 15 2 | 107 | 0.069350 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9598 Printed all single excitations greater than 0.191271 Printed all double excitations greater than 0.058441 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 6.7522 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.4851 % Double Excitation Contribution : 7.5149 % ||T1||/||T2|| : 3.5081 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 | | -0.467452 | | 1 1 | 3 1 | 3 | | 0.797849 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 3 1 1 | 3 3 | 6 | -0.084805 | | 1 1 1 1 | 4 3 1 1 | 4 3 | 9 | 0.082913 | | 1 1 1 1 | 7 3 1 1 | 7 3 | 24 | -0.113630 | | 1 1 1 1 | 9 3 1 1 | 9 3 | 39 | -0.069063 | | 1 1 1 1 | 10 3 1 1 | 10 3 | 48 | -0.068730 | | 1 1 1 1 | 13 3 1 1 | 13 3 | 81 | 0.065229 | | 1 1 1 1 | 15 3 1 1 | 15 3 | 108 | 0.059569 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9483 Printed all single excitations greater than 0.192338 Printed all double excitations greater than 0.054826 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= 0.229693 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.144284 3.926171 2 0.229693 6.250259 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 -7.786139892408658 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.9262 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.1948 % Double Excitation Contribution : 8.8052 % ||T1||/||T2|| : 3.2182 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 | | 0.817365 | | 1 1 | 3 1 | 3 | | 0.429396 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.084555 | | 1 1 1 1 | 3 1 1 1 | 3 1 | 4 | -0.131645 | | 1 1 1 1 | 4 1 1 1 | 4 1 | 7 | 0.086432 | | 1 1 1 1 | 7 1 1 1 | 7 1 | 22 | -0.103514 | | 1 1 1 1 | 9 1 1 1 | 9 1 | 37 | -0.065845 | | 1 1 1 1 | 10 1 1 1 | 10 1 | 46 | -0.073510 | | 1 1 1 1 | 13 1 1 1 | 13 1 | 79 | 0.063939 | | 1 1 1 1 | 15 1 1 1 | 15 1 | 106 | 0.060598 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9553 Printed all single excitations greater than 0.190992 Printed all double excitations greater than 0.059347 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.2503 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.4615 % Double Excitation Contribution : 8.5385 % ||T1||/||T2|| : 3.2729 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 | | 0.901716 | | 1 1 | 6 1 | 6 | | -0.203274 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.100380 | | 1 1 1 1 | 3 2 1 1 | 3 2 | 5 | -0.097216 | | 1 1 1 1 | 4 2 1 1 | 4 2 | 8 | 0.092659 | | 1 1 1 1 | 7 2 1 1 | 7 2 | 23 | -0.125549 | | 1 1 1 1 | 9 2 1 1 | 9 2 | 38 | -0.088774 | | 1 1 1 1 | 10 2 1 1 | 10 2 | 47 | -0.064151 | | 1 1 1 1 | 13 2 1 1 | 13 2 | 80 | 0.077738 | | 1 1 1 1 | 15 2 1 1 | 15 2 | 107 | 0.069350 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9598 Printed all single excitations greater than 0.191271 Printed all double excitations greater than 0.058441 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.144284 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.144284 3.926171 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 -7.871548538380074 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.9262 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.1948 % Double Excitation Contribution : 8.8052 % ||T1||/||T2|| : 3.2182 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 | | 0.817365 | | 1 1 | 3 1 | 3 | | 0.429396 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.084555 | | 1 1 1 1 | 3 1 1 1 | 3 1 | 4 | -0.131645 | | 1 1 1 1 | 4 1 1 1 | 4 1 | 7 | 0.086432 | | 1 1 1 1 | 7 1 1 1 | 7 1 | 22 | -0.103514 | | 1 1 1 1 | 9 1 1 1 | 9 1 | 37 | -0.065845 | | 1 1 1 1 | 10 1 1 1 | 10 1 | 46 | -0.073510 | | 1 1 1 1 | 13 1 1 1 | 13 1 | 79 | 0.063939 | | 1 1 1 1 | 15 1 1 1 | 15 1 | 106 | 0.060598 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9553 Printed all single excitations greater than 0.190992 Printed all double excitations greater than 0.059347 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 3356 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= 0.243492 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1316131665 3.5813764412 2 0.2164286828 5.8893240410 3 0.2434917039 6.6257463073 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -7.884219511780119 @@ 1 2 -7.799403995526461 @@ 1 3 -7.772340974377483 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.5814 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7477 % Double Excitation Contribution (+/-): 0.0000 % / 1.2523 % ||T1||/||T2|| : 8.8800 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 | | 0.807718 | | 1 1 | 3 1 | 3 | | 0.491047 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.022510 | | 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | 0.034616 | | 1 1 1 1 | 7 1 1 1 | 7 1 | (-) 22 | -0.041102 | | 1 1 1 1 | 9 1 1 1 | 9 1 | (-) 37 | -0.032695 | | 1 1 1 1 | 10 1 1 1 | 10 1 | (-) 46 | -0.029888 | | 1 1 1 1 | 13 1 1 1 | 13 1 | (-) 79 | 0.028819 | | 1 1 1 1 | 15 1 1 1 | 15 1 | (-) 106 | 0.030188 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9490 Printed all single excitations greater than 0.198744 Printed all double excitations greater than 0.022381 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.8893 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3604 % Double Excitation Contribution (+/-): 0.0000 % / 1.6396 % ||T1||/||T2|| : 7.7453 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 | | 0.865749 | | 1 1 | 4 1 | 4 | | 0.232594 | | 1 1 | 7 1 | 7 | | -0.285084 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.045344 | | 1 1 1 1 | 3 2 1 1 | 3 2 | (-) 5 | -0.040741 | | 1 1 1 1 | 4 2 1 1 | 4 2 | (-) 8 | 0.036024 | | 1 1 1 1 | 7 2 1 1 | 7 2 | (-) 23 | -0.049306 | | 1 1 1 1 | 9 2 1 1 | 9 2 | (-) 38 | -0.038769 | | 1 1 1 1 | 10 2 1 1 | 10 2 | (-) 47 | -0.030179 | | 1 1 1 1 | 13 2 1 1 | 13 2 | (-) 80 | 0.036234 | | 1 1 1 1 | 15 2 1 1 | 15 2 | (-) 107 | 0.032715 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9472 Printed all single excitations greater than 0.198354 Printed all double excitations greater than 0.025610 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 6.6257 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9308 % Double Excitation Contribution (+/-): 0.0000 % / 2.0692 % ||T1||/||T2|| : 6.8796 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 | | -0.557352 | | 1 1 | 2 1 | 2 | | 0.206859 | | 1 1 | 3 1 | 3 | | 0.712850 | | 1 1 | 6 1 | 6 | | -0.263539 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 1 1 | 3 1 | (-) 4 | 0.067021 | | 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | -0.034054 | | 1 1 1 1 | 7 1 1 1 | 7 1 | (-) 22 | 0.045419 | | 1 1 1 1 | 3 2 1 1 | 3 2 | (-) 5 | -0.028905 | | 1 1 1 1 | 4 3 1 1 | 4 3 | (-) 9 | 0.029936 | | 1 1 1 1 | 7 3 1 1 | 7 3 | (-) 24 | -0.036575 | | 1 1 1 1 | 9 3 1 1 | 9 3 | (-) 39 | -0.030924 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9710 Printed all single excitations greater than 0.197920 Printed all double excitations greater than 0.028769 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= 0.243492 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.131613 3.581376 2 0.216429 5.889324 3 0.243492 6.625746 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 -7.772340974377581 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.5814 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7477 % Double Excitation Contribution (+/-): 0.0000 % / 1.2523 % ||T1||/||T2|| : 8.8800 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 | | 0.807718 | | 1 1 | 3 1 | 3 | | 0.491047 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.022510 | | 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | 0.034616 | | 1 1 1 1 | 7 1 1 1 | 7 1 | (-) 22 | -0.041102 | | 1 1 1 1 | 9 1 1 1 | 9 1 | (-) 37 | -0.032695 | | 1 1 1 1 | 10 1 1 1 | 10 1 | (-) 46 | -0.029888 | | 1 1 1 1 | 13 1 1 1 | 13 1 | (-) 79 | 0.028819 | | 1 1 1 1 | 15 1 1 1 | 15 1 | (-) 106 | 0.030188 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9490 Printed all single excitations greater than 0.198744 Printed all double excitations greater than 0.022381 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.8893 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3604 % Double Excitation Contribution (+/-): 0.0000 % / 1.6396 % ||T1||/||T2|| : 7.7453 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 | | 0.865749 | | 1 1 | 4 1 | 4 | | 0.232594 | | 1 1 | 7 1 | 7 | | -0.285084 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.045344 | | 1 1 1 1 | 3 2 1 1 | 3 2 | (-) 5 | -0.040741 | | 1 1 1 1 | 4 2 1 1 | 4 2 | (-) 8 | 0.036024 | | 1 1 1 1 | 7 2 1 1 | 7 2 | (-) 23 | -0.049306 | | 1 1 1 1 | 9 2 1 1 | 9 2 | (-) 38 | -0.038769 | | 1 1 1 1 | 10 2 1 1 | 10 2 | (-) 47 | -0.030179 | | 1 1 1 1 | 13 2 1 1 | 13 2 | (-) 80 | 0.036234 | | 1 1 1 1 | 15 2 1 1 | 15 2 | (-) 107 | 0.032715 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9472 Printed all single excitations greater than 0.198354 Printed all double excitations greater than 0.025610 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 6.6257 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9308 % Double Excitation Contribution (+/-): 0.0000 % / 2.0692 % ||T1||/||T2|| : 6.8796 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 | | -0.557352 | | 1 1 | 2 1 | 2 | | 0.206859 | | 1 1 | 3 1 | 3 | | 0.712850 | | 1 1 | 6 1 | 6 | | -0.263539 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 1 1 | 3 1 | (-) 4 | 0.067021 | | 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | -0.034054 | | 1 1 1 1 | 7 1 1 1 | 7 1 | (-) 22 | 0.045419 | | 1 1 1 1 | 3 2 1 1 | 3 2 | (-) 5 | -0.028905 | | 1 1 1 1 | 4 3 1 1 | 4 3 | (-) 9 | 0.029936 | | 1 1 1 1 | 7 3 1 1 | 7 3 | (-) 24 | -0.036575 | | 1 1 1 1 | 9 3 1 1 | 9 3 | (-) 39 | -0.030924 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9710 Printed all single excitations greater than 0.197920 Printed all double excitations greater than 0.028769 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= 0.216429 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.131613 3.581376 2 0.216429 5.889324 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 -7.799403995526484 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.5814 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7477 % Double Excitation Contribution (+/-): 0.0000 % / 1.2523 % ||T1||/||T2|| : 8.8800 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 | | 0.807718 | | 1 1 | 3 1 | 3 | | 0.491047 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.022510 | | 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | 0.034616 | | 1 1 1 1 | 7 1 1 1 | 7 1 | (-) 22 | -0.041102 | | 1 1 1 1 | 9 1 1 1 | 9 1 | (-) 37 | -0.032695 | | 1 1 1 1 | 10 1 1 1 | 10 1 | (-) 46 | -0.029888 | | 1 1 1 1 | 13 1 1 1 | 13 1 | (-) 79 | 0.028819 | | 1 1 1 1 | 15 1 1 1 | 15 1 | (-) 106 | 0.030188 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9490 Printed all single excitations greater than 0.198744 Printed all double excitations greater than 0.022381 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.8893 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3604 % Double Excitation Contribution (+/-): 0.0000 % / 1.6396 % ||T1||/||T2|| : 7.7453 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 | | 0.865749 | | 1 1 | 4 1 | 4 | | 0.232594 | | 1 1 | 7 1 | 7 | | -0.285084 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.045344 | | 1 1 1 1 | 3 2 1 1 | 3 2 | (-) 5 | -0.040741 | | 1 1 1 1 | 4 2 1 1 | 4 2 | (-) 8 | 0.036024 | | 1 1 1 1 | 7 2 1 1 | 7 2 | (-) 23 | -0.049306 | | 1 1 1 1 | 9 2 1 1 | 9 2 | (-) 38 | -0.038769 | | 1 1 1 1 | 10 2 1 1 | 10 2 | (-) 47 | -0.030179 | | 1 1 1 1 | 13 2 1 1 | 13 2 | (-) 80 | 0.036234 | | 1 1 1 1 | 15 2 1 1 | 15 2 | (-) 107 | 0.032715 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9472 Printed all single excitations greater than 0.198354 Printed all double excitations greater than 0.025610 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.131613 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.131613 3.581376 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 -7.884219511780119 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.5814 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7477 % Double Excitation Contribution (+/-): 0.0000 % / 1.2523 % ||T1||/||T2|| : 8.8800 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 | | 0.807718 | | 1 1 | 3 1 | 3 | | 0.491047 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.022510 | | 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | 0.034616 | | 1 1 1 1 | 7 1 1 1 | 7 1 | (-) 22 | -0.041102 | | 1 1 1 1 | 9 1 1 1 | 9 1 | (-) 37 | -0.032695 | | 1 1 1 1 | 10 1 1 1 | 10 1 | (-) 46 | -0.029888 | | 1 1 1 1 | 13 1 1 1 | 13 1 | (-) 79 | 0.028819 | | 1 1 1 1 | 15 1 1 1 | 15 1 | (-) 106 | 0.030188 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9490 Printed all single excitations greater than 0.198744 Printed all double excitations greater than 0.022381 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1344 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= 0.304429 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1800180974 4.8985416134 2 0.2600227841 7.0755798813 3 0.3044287827 8.2839285707 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -7.835814580887711 @@ 2 2 -7.755809894204477 @@ 2 3 -7.711403895595245 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.8985 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.8659 % Double Excitation Contribution : 9.1341 % ||T1||/||T2|| : 3.1541 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 | | 0.738066 | | 2 1 | 2 1 | 2 | | 0.546533 | | 2 1 | 3 1 | 3 | | 0.204063 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.080724 | | 2 1 1 1 | 3 1 1 1 | 3 1 | 3 | -0.082616 | | 2 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.078128 | | 2 1 1 1 | 7 1 1 1 | 7 1 | 7 | -0.094249 | | 2 1 1 1 | 9 1 1 1 | 9 1 | 9 | -0.065988 | | 2 1 1 1 | 10 1 1 1 | 10 1 | 10 | -0.061948 | | 2 1 1 1 | 13 1 1 1 | 13 1 | 13 | 0.062024 | | 2 1 1 1 | 21 2 1 1 | 21 2 | 45 | -0.064625 | | 2 1 1 1 | 23 2 1 1 | 23 2 | 47 | -0.064651 | | 2 1 1 1 | 24 2 1 1 | 24 2 | 48 | 0.062425 | | 2 1 1 1 | 3 3 1 1 | 3 3 | 51 | -0.066036 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9706 Printed all single excitations greater than 0.190647 Printed all double excitations greater than 0.060445 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.0756 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.6131 % Double Excitation Contribution : 8.3869 % ||T1||/||T2|| : 3.3050 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 | | -0.597007 | | 2 1 | 2 1 | 2 | | 0.699892 | | 2 1 | 4 1 | 4 | | -0.246253 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | 0.060054 | | 2 1 1 1 | 3 1 1 1 | 3 1 | 3 | 0.061685 | | 2 1 1 1 | 4 1 1 1 | 4 1 | 4 | -0.058172 | | 2 1 1 1 | 7 1 1 1 | 7 1 | 7 | 0.081670 | | 2 1 1 1 | 9 1 1 1 | 9 1 | 9 | 0.060521 | | 2 1 1 1 | 21 2 1 1 | 21 2 | 45 | -0.074114 | | 2 1 1 1 | 23 2 1 1 | 23 2 | 47 | -0.078891 | | 2 1 1 1 | 24 2 1 1 | 24 2 | 48 | 0.072242 | | 2 1 1 1 | 3 3 1 1 | 3 3 | 51 | -0.085443 | | 2 1 1 1 | 5 3 1 1 | 5 3 | 53 | -0.059535 | | 2 1 1 1 | 6 3 1 1 | 6 3 | 54 | -0.062336 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9796 Printed all single excitations greater than 0.191429 Printed all double excitations greater than 0.057920 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.2839 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.4533 % Double Excitation Contribution : 8.5467 % ||T1||/||T2|| : 3.2712 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 | | 0.920902 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 17 4 1 1 | 17 4 | 89 | -0.088781 | | 2 1 1 1 | 19 4 1 1 | 19 4 | 91 | -0.095674 | | 2 1 1 1 | 20 4 1 1 | 20 4 | 92 | 0.093328 | | 2 1 1 1 | 23 4 1 1 | 23 4 | 95 | -0.129319 | | 2 1 1 1 | 1 5 1 1 | 1 5 | 97 | -0.088590 | | 2 1 1 1 | 2 5 1 1 | 2 5 | 98 | -0.066161 | | 2 1 1 1 | 5 5 1 1 | 5 5 | 101 | 0.083901 | | 2 1 1 1 | 7 5 1 1 | 7 5 | 103 | 0.075755 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9568 Printed all single excitations greater than 0.191262 Printed all double excitations greater than 0.058469 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= 0.304429 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.180018 4.898542 2 0.260023 7.075580 3 0.304429 8.283929 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 -7.711403895595246 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.8985 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.8659 % Double Excitation Contribution : 9.1341 % ||T1||/||T2|| : 3.1541 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 | | 0.738066 | | 2 1 | 2 1 | 2 | | 0.546533 | | 2 1 | 3 1 | 3 | | 0.204063 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.080724 | | 2 1 1 1 | 3 1 1 1 | 3 1 | 3 | -0.082616 | | 2 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.078128 | | 2 1 1 1 | 7 1 1 1 | 7 1 | 7 | -0.094249 | | 2 1 1 1 | 9 1 1 1 | 9 1 | 9 | -0.065988 | | 2 1 1 1 | 10 1 1 1 | 10 1 | 10 | -0.061948 | | 2 1 1 1 | 13 1 1 1 | 13 1 | 13 | 0.062024 | | 2 1 1 1 | 21 2 1 1 | 21 2 | 45 | -0.064625 | | 2 1 1 1 | 23 2 1 1 | 23 2 | 47 | -0.064651 | | 2 1 1 1 | 24 2 1 1 | 24 2 | 48 | 0.062425 | | 2 1 1 1 | 3 3 1 1 | 3 3 | 51 | -0.066036 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9706 Printed all single excitations greater than 0.190647 Printed all double excitations greater than 0.060445 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.0756 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.6131 % Double Excitation Contribution : 8.3869 % ||T1||/||T2|| : 3.3050 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 | | -0.597007 | | 2 1 | 2 1 | 2 | | 0.699892 | | 2 1 | 4 1 | 4 | | -0.246253 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | 0.060054 | | 2 1 1 1 | 3 1 1 1 | 3 1 | 3 | 0.061685 | | 2 1 1 1 | 4 1 1 1 | 4 1 | 4 | -0.058172 | | 2 1 1 1 | 7 1 1 1 | 7 1 | 7 | 0.081670 | | 2 1 1 1 | 9 1 1 1 | 9 1 | 9 | 0.060521 | | 2 1 1 1 | 21 2 1 1 | 21 2 | 45 | -0.074114 | | 2 1 1 1 | 23 2 1 1 | 23 2 | 47 | -0.078891 | | 2 1 1 1 | 24 2 1 1 | 24 2 | 48 | 0.072242 | | 2 1 1 1 | 3 3 1 1 | 3 3 | 51 | -0.085443 | | 2 1 1 1 | 5 3 1 1 | 5 3 | 53 | -0.059535 | | 2 1 1 1 | 6 3 1 1 | 6 3 | 54 | -0.062336 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9796 Printed all single excitations greater than 0.191429 Printed all double excitations greater than 0.057920 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.2839 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.4533 % Double Excitation Contribution : 8.5467 % ||T1||/||T2|| : 3.2712 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 | | 0.920902 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 17 4 1 1 | 17 4 | 89 | -0.088781 | | 2 1 1 1 | 19 4 1 1 | 19 4 | 91 | -0.095674 | | 2 1 1 1 | 20 4 1 1 | 20 4 | 92 | 0.093328 | | 2 1 1 1 | 23 4 1 1 | 23 4 | 95 | -0.129319 | | 2 1 1 1 | 1 5 1 1 | 1 5 | 97 | -0.088590 | | 2 1 1 1 | 2 5 1 1 | 2 5 | 98 | -0.066161 | | 2 1 1 1 | 5 5 1 1 | 5 5 | 101 | 0.083901 | | 2 1 1 1 | 7 5 1 1 | 7 5 | 103 | 0.075755 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9568 Printed all single excitations greater than 0.191262 Printed all double excitations greater than 0.058469 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= 0.260023 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.180018 4.898542 2 0.260023 7.075580 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 -7.755809894204477 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.8985 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.8659 % Double Excitation Contribution : 9.1341 % ||T1||/||T2|| : 3.1541 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 | | 0.738066 | | 2 1 | 2 1 | 2 | | 0.546533 | | 2 1 | 3 1 | 3 | | 0.204063 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.080724 | | 2 1 1 1 | 3 1 1 1 | 3 1 | 3 | -0.082616 | | 2 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.078128 | | 2 1 1 1 | 7 1 1 1 | 7 1 | 7 | -0.094249 | | 2 1 1 1 | 9 1 1 1 | 9 1 | 9 | -0.065988 | | 2 1 1 1 | 10 1 1 1 | 10 1 | 10 | -0.061948 | | 2 1 1 1 | 13 1 1 1 | 13 1 | 13 | 0.062024 | | 2 1 1 1 | 21 2 1 1 | 21 2 | 45 | -0.064625 | | 2 1 1 1 | 23 2 1 1 | 23 2 | 47 | -0.064651 | | 2 1 1 1 | 24 2 1 1 | 24 2 | 48 | 0.062425 | | 2 1 1 1 | 3 3 1 1 | 3 3 | 51 | -0.066036 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9706 Printed all single excitations greater than 0.190647 Printed all double excitations greater than 0.060445 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.0756 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.6131 % Double Excitation Contribution : 8.3869 % ||T1||/||T2|| : 3.3050 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 | | -0.597007 | | 2 1 | 2 1 | 2 | | 0.699892 | | 2 1 | 4 1 | 4 | | -0.246253 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | 0.060054 | | 2 1 1 1 | 3 1 1 1 | 3 1 | 3 | 0.061685 | | 2 1 1 1 | 4 1 1 1 | 4 1 | 4 | -0.058172 | | 2 1 1 1 | 7 1 1 1 | 7 1 | 7 | 0.081670 | | 2 1 1 1 | 9 1 1 1 | 9 1 | 9 | 0.060521 | | 2 1 1 1 | 21 2 1 1 | 21 2 | 45 | -0.074114 | | 2 1 1 1 | 23 2 1 1 | 23 2 | 47 | -0.078891 | | 2 1 1 1 | 24 2 1 1 | 24 2 | 48 | 0.072242 | | 2 1 1 1 | 3 3 1 1 | 3 3 | 51 | -0.085443 | | 2 1 1 1 | 5 3 1 1 | 5 3 | 53 | -0.059535 | | 2 1 1 1 | 6 3 1 1 | 6 3 | 54 | -0.062336 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9796 Printed all single excitations greater than 0.191429 Printed all double excitations greater than 0.057920 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.180018 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.180018 4.898542 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 -7.835814580887711 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.8985 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.8659 % Double Excitation Contribution : 9.1341 % ||T1||/||T2|| : 3.1541 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 | | 0.738066 | | 2 1 | 2 1 | 2 | | 0.546533 | | 2 1 | 3 1 | 3 | | 0.204063 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.080724 | | 2 1 1 1 | 3 1 1 1 | 3 1 | 3 | -0.082616 | | 2 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.078128 | | 2 1 1 1 | 7 1 1 1 | 7 1 | 7 | -0.094249 | | 2 1 1 1 | 9 1 1 1 | 9 1 | 9 | -0.065988 | | 2 1 1 1 | 10 1 1 1 | 10 1 | 10 | -0.061948 | | 2 1 1 1 | 13 1 1 1 | 13 1 | 13 | 0.062024 | | 2 1 1 1 | 21 2 1 1 | 21 2 | 45 | -0.064625 | | 2 1 1 1 | 23 2 1 1 | 23 2 | 47 | -0.064651 | | 2 1 1 1 | 24 2 1 1 | 24 2 | 48 | 0.062425 | | 2 1 1 1 | 3 3 1 1 | 3 3 | 51 | -0.066036 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9706 Printed all single excitations greater than 0.190647 Printed all double excitations greater than 0.060445 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 2664 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= 0.293727 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1642599911 4.4697417281 2 0.2540520720 6.9131085413 3 0.2937265243 7.9927053044 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -7.851572687199098 @@ 2 2 -7.761780606269344 @@ 2 3 -7.722106154034964 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.4697 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3844 % Double Excitation Contribution (+/-): 0.0000 % / 1.6156 % ||T1||/||T2|| : 7.8037 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 | | 0.678418 | | 2 1 | 2 1 | 2 | | 0.600070 | | 2 1 | 3 1 | 3 | | 0.314345 | | 2 1 | 4 1 | 4 | | -0.213975 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.032050 | | 2 1 1 1 | 3 1 1 1 | 3 1 | (-) 3 | 0.033485 | | 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.031201 | | 2 1 1 1 | 7 1 1 1 | 7 1 | (-) 7 | 0.039922 | | 2 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | 0.028448 | | 2 1 1 1 | 10 1 1 1 | 10 1 | (-) 10 | 0.025490 | | 2 1 1 1 | 13 1 1 1 | 13 1 | (-) 13 | -0.026135 | | 2 1 1 1 | 21 2 1 1 | 21 2 | (-) 45 | 0.026036 | | 2 1 1 1 | 23 2 1 1 | 23 2 | (-) 47 | 0.027193 | | 2 1 1 1 | 24 2 1 1 | 24 2 | (-) 48 | -0.025428 | | 2 1 1 1 | 3 3 1 1 | 3 3 | (-) 51 | 0.030962 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9873 Printed all single excitations greater than 0.198378 Printed all double excitations greater than 0.025421 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.9131 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9650 % Double Excitation Contribution (+/-): 0.0000 % / 2.0350 % ||T1||/||T2|| : 6.9382 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 | | 0.710474 | | 2 1 | 2 1 | 2 | | -0.589879 | | 2 1 | 3 1 | 3 | | -0.210857 | | 2 1 | 4 1 | 4 | | 0.258186 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.037196 | | 2 1 1 1 | 3 1 1 1 | 3 1 | (-) 3 | 0.039898 | | 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.036579 | | 2 1 1 1 | 7 1 1 1 | 7 1 | (-) 7 | 0.049206 | | 2 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | 0.036051 | | 2 1 1 1 | 13 1 1 1 | 13 1 | (-) 13 | -0.032833 | | 2 1 1 1 | 15 1 1 1 | 15 1 | (-) 15 | -0.029465 | | 2 1 1 1 | 21 2 1 1 | 21 2 | (-) 45 | -0.029188 | | 2 1 1 1 | 3 3 1 1 | 3 3 | (-) 51 | -0.033860 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9878 Printed all single excitations greater than 0.197954 Printed all double excitations greater than 0.028531 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.9927 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0263 % Double Excitation Contribution (+/-): 0.0000 % / 1.9737 % ||T1||/||T2|| : 7.0474 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 | | -0.384891 | | 2 1 | 3 1 | 3 | | 0.883728 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 3 1 1 | 3 3 | (-) 51 | -0.029046 | | 2 1 1 1 | 17 4 1 1 | 17 4 | (-) 89 | 0.045530 | | 2 1 1 1 | 19 4 1 1 | 19 4 | (-) 91 | 0.045838 | | 2 1 1 1 | 20 4 1 1 | 20 4 | (-) 92 | -0.039491 | | 2 1 1 1 | 23 4 1 1 | 23 4 | (-) 95 | 0.049508 | | 2 1 1 1 | 1 5 1 1 | 1 5 | (-) 97 | 0.038383 | | 2 1 1 1 | 2 5 1 1 | 2 5 | (-) 98 | 0.031657 | | 2 1 1 1 | 5 5 1 1 | 5 5 | (-) 101 | -0.033487 | | 2 1 1 1 | 7 5 1 1 | 7 5 | (-) 103 | -0.030812 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9709 Printed all single excitations greater than 0.198016 Printed all double excitations greater than 0.028098 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= 0.293727 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.164260 4.469742 2 0.254052 6.913109 3 0.293727 7.992705 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 -7.722106154034964 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.4697 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3844 % Double Excitation Contribution (+/-): 0.0000 % / 1.6156 % ||T1||/||T2|| : 7.8037 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 | | 0.678418 | | 2 1 | 2 1 | 2 | | 0.600070 | | 2 1 | 3 1 | 3 | | 0.314345 | | 2 1 | 4 1 | 4 | | -0.213975 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.032050 | | 2 1 1 1 | 3 1 1 1 | 3 1 | (-) 3 | 0.033485 | | 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.031201 | | 2 1 1 1 | 7 1 1 1 | 7 1 | (-) 7 | 0.039922 | | 2 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | 0.028448 | | 2 1 1 1 | 10 1 1 1 | 10 1 | (-) 10 | 0.025490 | | 2 1 1 1 | 13 1 1 1 | 13 1 | (-) 13 | -0.026135 | | 2 1 1 1 | 21 2 1 1 | 21 2 | (-) 45 | 0.026036 | | 2 1 1 1 | 23 2 1 1 | 23 2 | (-) 47 | 0.027193 | | 2 1 1 1 | 24 2 1 1 | 24 2 | (-) 48 | -0.025428 | | 2 1 1 1 | 3 3 1 1 | 3 3 | (-) 51 | 0.030962 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9873 Printed all single excitations greater than 0.198378 Printed all double excitations greater than 0.025421 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.9131 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9650 % Double Excitation Contribution (+/-): 0.0000 % / 2.0350 % ||T1||/||T2|| : 6.9382 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 | | 0.710474 | | 2 1 | 2 1 | 2 | | -0.589879 | | 2 1 | 3 1 | 3 | | -0.210857 | | 2 1 | 4 1 | 4 | | 0.258186 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.037196 | | 2 1 1 1 | 3 1 1 1 | 3 1 | (-) 3 | 0.039898 | | 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.036579 | | 2 1 1 1 | 7 1 1 1 | 7 1 | (-) 7 | 0.049206 | | 2 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | 0.036051 | | 2 1 1 1 | 13 1 1 1 | 13 1 | (-) 13 | -0.032833 | | 2 1 1 1 | 15 1 1 1 | 15 1 | (-) 15 | -0.029465 | | 2 1 1 1 | 21 2 1 1 | 21 2 | (-) 45 | -0.029188 | | 2 1 1 1 | 3 3 1 1 | 3 3 | (-) 51 | -0.033860 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9878 Printed all single excitations greater than 0.197954 Printed all double excitations greater than 0.028531 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.9927 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0263 % Double Excitation Contribution (+/-): 0.0000 % / 1.9737 % ||T1||/||T2|| : 7.0474 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 | | -0.384891 | | 2 1 | 3 1 | 3 | | 0.883728 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 3 1 1 | 3 3 | (-) 51 | -0.029046 | | 2 1 1 1 | 17 4 1 1 | 17 4 | (-) 89 | 0.045530 | | 2 1 1 1 | 19 4 1 1 | 19 4 | (-) 91 | 0.045838 | | 2 1 1 1 | 20 4 1 1 | 20 4 | (-) 92 | -0.039491 | | 2 1 1 1 | 23 4 1 1 | 23 4 | (-) 95 | 0.049508 | | 2 1 1 1 | 1 5 1 1 | 1 5 | (-) 97 | 0.038383 | | 2 1 1 1 | 2 5 1 1 | 2 5 | (-) 98 | 0.031657 | | 2 1 1 1 | 5 5 1 1 | 5 5 | (-) 101 | -0.033487 | | 2 1 1 1 | 7 5 1 1 | 7 5 | (-) 103 | -0.030812 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9709 Printed all single excitations greater than 0.198016 Printed all double excitations greater than 0.028098 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= 0.254052 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.164260 4.469742 2 0.254052 6.913109 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 -7.761780606269344 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.4697 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3844 % Double Excitation Contribution (+/-): 0.0000 % / 1.6156 % ||T1||/||T2|| : 7.8037 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 | | 0.678418 | | 2 1 | 2 1 | 2 | | 0.600070 | | 2 1 | 3 1 | 3 | | 0.314345 | | 2 1 | 4 1 | 4 | | -0.213975 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.032050 | | 2 1 1 1 | 3 1 1 1 | 3 1 | (-) 3 | 0.033485 | | 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.031201 | | 2 1 1 1 | 7 1 1 1 | 7 1 | (-) 7 | 0.039922 | | 2 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | 0.028448 | | 2 1 1 1 | 10 1 1 1 | 10 1 | (-) 10 | 0.025490 | | 2 1 1 1 | 13 1 1 1 | 13 1 | (-) 13 | -0.026135 | | 2 1 1 1 | 21 2 1 1 | 21 2 | (-) 45 | 0.026036 | | 2 1 1 1 | 23 2 1 1 | 23 2 | (-) 47 | 0.027193 | | 2 1 1 1 | 24 2 1 1 | 24 2 | (-) 48 | -0.025428 | | 2 1 1 1 | 3 3 1 1 | 3 3 | (-) 51 | 0.030962 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9873 Printed all single excitations greater than 0.198378 Printed all double excitations greater than 0.025421 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.9131 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9650 % Double Excitation Contribution (+/-): 0.0000 % / 2.0350 % ||T1||/||T2|| : 6.9382 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 | | 0.710474 | | 2 1 | 2 1 | 2 | | -0.589879 | | 2 1 | 3 1 | 3 | | -0.210857 | | 2 1 | 4 1 | 4 | | 0.258186 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.037196 | | 2 1 1 1 | 3 1 1 1 | 3 1 | (-) 3 | 0.039898 | | 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.036579 | | 2 1 1 1 | 7 1 1 1 | 7 1 | (-) 7 | 0.049206 | | 2 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | 0.036051 | | 2 1 1 1 | 13 1 1 1 | 13 1 | (-) 13 | -0.032833 | | 2 1 1 1 | 15 1 1 1 | 15 1 | (-) 15 | -0.029465 | | 2 1 1 1 | 21 2 1 1 | 21 2 | (-) 45 | -0.029188 | | 2 1 1 1 | 3 3 1 1 | 3 3 | (-) 51 | -0.033860 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9878 Printed all single excitations greater than 0.197954 Printed all double excitations greater than 0.028531 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.164260 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.164260 4.469742 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 -7.851572687199098 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.4697 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3844 % Double Excitation Contribution (+/-): 0.0000 % / 1.6156 % ||T1||/||T2|| : 7.8037 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 | | 0.678418 | | 2 1 | 2 1 | 2 | | 0.600070 | | 2 1 | 3 1 | 3 | | 0.314345 | | 2 1 | 4 1 | 4 | | -0.213975 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.032050 | | 2 1 1 1 | 3 1 1 1 | 3 1 | (-) 3 | 0.033485 | | 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.031201 | | 2 1 1 1 | 7 1 1 1 | 7 1 | (-) 7 | 0.039922 | | 2 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | 0.028448 | | 2 1 1 1 | 10 1 1 1 | 10 1 | (-) 10 | 0.025490 | | 2 1 1 1 | 13 1 1 1 | 13 1 | (-) 13 | -0.026135 | | 2 1 1 1 | 21 2 1 1 | 21 2 | (-) 45 | 0.026036 | | 2 1 1 1 | 23 2 1 1 | 23 2 | (-) 47 | 0.027193 | | 2 1 1 1 | 24 2 1 1 | 24 2 | (-) 48 | -0.025428 | | 2 1 1 1 | 3 3 1 1 | 3 3 | (-) 51 | 0.030962 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9873 Printed all single excitations greater than 0.198378 Printed all double excitations greater than 0.025421 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1344 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= 0.304429 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1800180974 4.8985416134 2 0.2600227841 7.0755798813 3 0.3044287827 8.2839285707 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -7.835814580887712 @@ 3 2 -7.755809894204481 @@ 3 3 -7.711403895595244 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.8985 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.8659 % Double Excitation Contribution : 9.1341 % ||T1||/||T2|| : 3.1541 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 | | 0.738066 | | 3 1 | 2 1 | 2 | | 0.546533 | | 3 1 | 3 1 | 3 | | 0.204063 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.080724 | | 3 1 1 1 | 3 1 1 1 | 3 1 | 3 | -0.082616 | | 3 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.078128 | | 3 1 1 1 | 7 1 1 1 | 7 1 | 7 | -0.094249 | | 3 1 1 1 | 9 1 1 1 | 9 1 | 9 | -0.065988 | | 3 1 1 1 | 10 1 1 1 | 10 1 | 10 | -0.061948 | | 3 1 1 1 | 13 1 1 1 | 13 1 | 13 | 0.062024 | | 3 1 1 1 | 21 2 1 1 | 21 2 | 45 | -0.064625 | | 3 1 1 1 | 23 2 1 1 | 23 2 | 47 | -0.064651 | | 3 1 1 1 | 24 2 1 1 | 24 2 | 48 | 0.062425 | | 3 1 1 1 | 3 3 1 1 | 3 3 | 51 | -0.066036 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9706 Printed all single excitations greater than 0.190647 Printed all double excitations greater than 0.060445 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.0756 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.6131 % Double Excitation Contribution : 8.3869 % ||T1||/||T2|| : 3.3050 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 | | -0.597007 | | 3 1 | 2 1 | 2 | | 0.699892 | | 3 1 | 4 1 | 4 | | -0.246253 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | 0.060054 | | 3 1 1 1 | 3 1 1 1 | 3 1 | 3 | 0.061685 | | 3 1 1 1 | 4 1 1 1 | 4 1 | 4 | -0.058172 | | 3 1 1 1 | 7 1 1 1 | 7 1 | 7 | 0.081670 | | 3 1 1 1 | 9 1 1 1 | 9 1 | 9 | 0.060521 | | 3 1 1 1 | 21 2 1 1 | 21 2 | 45 | -0.074114 | | 3 1 1 1 | 23 2 1 1 | 23 2 | 47 | -0.078891 | | 3 1 1 1 | 24 2 1 1 | 24 2 | 48 | 0.072242 | | 3 1 1 1 | 3 3 1 1 | 3 3 | 51 | -0.085443 | | 3 1 1 1 | 5 3 1 1 | 5 3 | 53 | -0.059535 | | 3 1 1 1 | 6 3 1 1 | 6 3 | 54 | -0.062336 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9796 Printed all single excitations greater than 0.191429 Printed all double excitations greater than 0.057920 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.2839 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.4533 % Double Excitation Contribution : 8.5467 % ||T1||/||T2|| : 3.2712 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 | | 0.920902 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 17 4 1 1 | 17 4 | 89 | -0.088781 | | 3 1 1 1 | 19 4 1 1 | 19 4 | 91 | -0.095674 | | 3 1 1 1 | 20 4 1 1 | 20 4 | 92 | 0.093328 | | 3 1 1 1 | 23 4 1 1 | 23 4 | 95 | -0.129319 | | 3 1 1 1 | 1 5 1 1 | 1 5 | 97 | -0.088590 | | 3 1 1 1 | 2 5 1 1 | 2 5 | 98 | -0.066161 | | 3 1 1 1 | 5 5 1 1 | 5 5 | 101 | 0.083901 | | 3 1 1 1 | 7 5 1 1 | 7 5 | 103 | 0.075755 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9568 Printed all single excitations greater than 0.191262 Printed all double excitations greater than 0.058469 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= 0.304429 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.180018 4.898542 2 0.260023 7.075580 3 0.304429 8.283929 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 -7.711403895595245 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.8985 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.8659 % Double Excitation Contribution : 9.1341 % ||T1||/||T2|| : 3.1541 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 | | 0.738066 | | 3 1 | 2 1 | 2 | | 0.546533 | | 3 1 | 3 1 | 3 | | 0.204063 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.080724 | | 3 1 1 1 | 3 1 1 1 | 3 1 | 3 | -0.082616 | | 3 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.078128 | | 3 1 1 1 | 7 1 1 1 | 7 1 | 7 | -0.094249 | | 3 1 1 1 | 9 1 1 1 | 9 1 | 9 | -0.065988 | | 3 1 1 1 | 10 1 1 1 | 10 1 | 10 | -0.061948 | | 3 1 1 1 | 13 1 1 1 | 13 1 | 13 | 0.062024 | | 3 1 1 1 | 21 2 1 1 | 21 2 | 45 | -0.064625 | | 3 1 1 1 | 23 2 1 1 | 23 2 | 47 | -0.064651 | | 3 1 1 1 | 24 2 1 1 | 24 2 | 48 | 0.062425 | | 3 1 1 1 | 3 3 1 1 | 3 3 | 51 | -0.066036 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9706 Printed all single excitations greater than 0.190647 Printed all double excitations greater than 0.060445 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.0756 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.6131 % Double Excitation Contribution : 8.3869 % ||T1||/||T2|| : 3.3050 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 | | -0.597007 | | 3 1 | 2 1 | 2 | | 0.699892 | | 3 1 | 4 1 | 4 | | -0.246253 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | 0.060054 | | 3 1 1 1 | 3 1 1 1 | 3 1 | 3 | 0.061685 | | 3 1 1 1 | 4 1 1 1 | 4 1 | 4 | -0.058172 | | 3 1 1 1 | 7 1 1 1 | 7 1 | 7 | 0.081670 | | 3 1 1 1 | 9 1 1 1 | 9 1 | 9 | 0.060521 | | 3 1 1 1 | 21 2 1 1 | 21 2 | 45 | -0.074114 | | 3 1 1 1 | 23 2 1 1 | 23 2 | 47 | -0.078891 | | 3 1 1 1 | 24 2 1 1 | 24 2 | 48 | 0.072242 | | 3 1 1 1 | 3 3 1 1 | 3 3 | 51 | -0.085443 | | 3 1 1 1 | 5 3 1 1 | 5 3 | 53 | -0.059535 | | 3 1 1 1 | 6 3 1 1 | 6 3 | 54 | -0.062336 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9796 Printed all single excitations greater than 0.191429 Printed all double excitations greater than 0.057920 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.2839 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.4533 % Double Excitation Contribution : 8.5467 % ||T1||/||T2|| : 3.2712 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 | | 0.920902 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 17 4 1 1 | 17 4 | 89 | -0.088781 | | 3 1 1 1 | 19 4 1 1 | 19 4 | 91 | -0.095674 | | 3 1 1 1 | 20 4 1 1 | 20 4 | 92 | 0.093328 | | 3 1 1 1 | 23 4 1 1 | 23 4 | 95 | -0.129319 | | 3 1 1 1 | 1 5 1 1 | 1 5 | 97 | -0.088590 | | 3 1 1 1 | 2 5 1 1 | 2 5 | 98 | -0.066161 | | 3 1 1 1 | 5 5 1 1 | 5 5 | 101 | 0.083901 | | 3 1 1 1 | 7 5 1 1 | 7 5 | 103 | 0.075755 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9568 Printed all single excitations greater than 0.191262 Printed all double excitations greater than 0.058469 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= 0.260023 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.180018 4.898542 2 0.260023 7.075580 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 -7.755809894204481 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.8985 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.8659 % Double Excitation Contribution : 9.1341 % ||T1||/||T2|| : 3.1541 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 | | 0.738066 | | 3 1 | 2 1 | 2 | | 0.546533 | | 3 1 | 3 1 | 3 | | 0.204063 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.080724 | | 3 1 1 1 | 3 1 1 1 | 3 1 | 3 | -0.082616 | | 3 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.078128 | | 3 1 1 1 | 7 1 1 1 | 7 1 | 7 | -0.094249 | | 3 1 1 1 | 9 1 1 1 | 9 1 | 9 | -0.065988 | | 3 1 1 1 | 10 1 1 1 | 10 1 | 10 | -0.061948 | | 3 1 1 1 | 13 1 1 1 | 13 1 | 13 | 0.062024 | | 3 1 1 1 | 21 2 1 1 | 21 2 | 45 | -0.064625 | | 3 1 1 1 | 23 2 1 1 | 23 2 | 47 | -0.064651 | | 3 1 1 1 | 24 2 1 1 | 24 2 | 48 | 0.062425 | | 3 1 1 1 | 3 3 1 1 | 3 3 | 51 | -0.066036 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9706 Printed all single excitations greater than 0.190647 Printed all double excitations greater than 0.060445 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.0756 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.6131 % Double Excitation Contribution : 8.3869 % ||T1||/||T2|| : 3.3050 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 | | -0.597007 | | 3 1 | 2 1 | 2 | | 0.699892 | | 3 1 | 4 1 | 4 | | -0.246253 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | 0.060054 | | 3 1 1 1 | 3 1 1 1 | 3 1 | 3 | 0.061685 | | 3 1 1 1 | 4 1 1 1 | 4 1 | 4 | -0.058172 | | 3 1 1 1 | 7 1 1 1 | 7 1 | 7 | 0.081670 | | 3 1 1 1 | 9 1 1 1 | 9 1 | 9 | 0.060521 | | 3 1 1 1 | 21 2 1 1 | 21 2 | 45 | -0.074114 | | 3 1 1 1 | 23 2 1 1 | 23 2 | 47 | -0.078891 | | 3 1 1 1 | 24 2 1 1 | 24 2 | 48 | 0.072242 | | 3 1 1 1 | 3 3 1 1 | 3 3 | 51 | -0.085443 | | 3 1 1 1 | 5 3 1 1 | 5 3 | 53 | -0.059535 | | 3 1 1 1 | 6 3 1 1 | 6 3 | 54 | -0.062336 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9796 Printed all single excitations greater than 0.191429 Printed all double excitations greater than 0.057920 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.180018 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.180018 4.898542 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 -7.835814580887712 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.8985 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.8659 % Double Excitation Contribution : 9.1341 % ||T1||/||T2|| : 3.1541 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 | | 0.738066 | | 3 1 | 2 1 | 2 | | 0.546533 | | 3 1 | 3 1 | 3 | | 0.204063 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.080724 | | 3 1 1 1 | 3 1 1 1 | 3 1 | 3 | -0.082616 | | 3 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.078128 | | 3 1 1 1 | 7 1 1 1 | 7 1 | 7 | -0.094249 | | 3 1 1 1 | 9 1 1 1 | 9 1 | 9 | -0.065988 | | 3 1 1 1 | 10 1 1 1 | 10 1 | 10 | -0.061948 | | 3 1 1 1 | 13 1 1 1 | 13 1 | 13 | 0.062024 | | 3 1 1 1 | 21 2 1 1 | 21 2 | 45 | -0.064625 | | 3 1 1 1 | 23 2 1 1 | 23 2 | 47 | -0.064651 | | 3 1 1 1 | 24 2 1 1 | 24 2 | 48 | 0.062425 | | 3 1 1 1 | 3 3 1 1 | 3 3 | 51 | -0.066036 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9706 Printed all single excitations greater than 0.190647 Printed all double excitations greater than 0.060445 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 2664 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= 0.293727 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1642599911 4.4697417281 2 0.2540520720 6.9131085413 3 0.2937265243 7.9927053044 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -7.851572687199099 @@ 3 2 -7.761780606269348 @@ 3 3 -7.722106154034964 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.4697 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3844 % Double Excitation Contribution (+/-): 0.0000 % / 1.6156 % ||T1||/||T2|| : 7.8037 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 | | 0.678418 | | 3 1 | 2 1 | 2 | | 0.600070 | | 3 1 | 3 1 | 3 | | 0.314345 | | 3 1 | 4 1 | 4 | | -0.213975 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.032050 | | 3 1 1 1 | 3 1 1 1 | 3 1 | (-) 3 | 0.033485 | | 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.031201 | | 3 1 1 1 | 7 1 1 1 | 7 1 | (-) 7 | 0.039922 | | 3 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | 0.028448 | | 3 1 1 1 | 10 1 1 1 | 10 1 | (-) 10 | 0.025490 | | 3 1 1 1 | 13 1 1 1 | 13 1 | (-) 13 | -0.026135 | | 3 1 1 1 | 21 2 1 1 | 21 2 | (-) 45 | 0.026036 | | 3 1 1 1 | 23 2 1 1 | 23 2 | (-) 47 | 0.027193 | | 3 1 1 1 | 24 2 1 1 | 24 2 | (-) 48 | -0.025428 | | 3 1 1 1 | 3 3 1 1 | 3 3 | (-) 51 | 0.030962 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9873 Printed all single excitations greater than 0.198378 Printed all double excitations greater than 0.025421 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.9131 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9650 % Double Excitation Contribution (+/-): 0.0000 % / 2.0350 % ||T1||/||T2|| : 6.9382 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 | | 0.710474 | | 3 1 | 2 1 | 2 | | -0.589879 | | 3 1 | 3 1 | 3 | | -0.210857 | | 3 1 | 4 1 | 4 | | 0.258186 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.037196 | | 3 1 1 1 | 3 1 1 1 | 3 1 | (-) 3 | 0.039898 | | 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.036579 | | 3 1 1 1 | 7 1 1 1 | 7 1 | (-) 7 | 0.049206 | | 3 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | 0.036051 | | 3 1 1 1 | 13 1 1 1 | 13 1 | (-) 13 | -0.032833 | | 3 1 1 1 | 15 1 1 1 | 15 1 | (-) 15 | -0.029465 | | 3 1 1 1 | 21 2 1 1 | 21 2 | (-) 45 | -0.029188 | | 3 1 1 1 | 3 3 1 1 | 3 3 | (-) 51 | -0.033860 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9878 Printed all single excitations greater than 0.197954 Printed all double excitations greater than 0.028531 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.9927 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0263 % Double Excitation Contribution (+/-): 0.0000 % / 1.9737 % ||T1||/||T2|| : 7.0474 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 | | -0.384891 | | 3 1 | 3 1 | 3 | | 0.883728 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 3 3 1 1 | 3 3 | (-) 51 | -0.029046 | | 3 1 1 1 | 17 4 1 1 | 17 4 | (-) 89 | 0.045530 | | 3 1 1 1 | 19 4 1 1 | 19 4 | (-) 91 | 0.045838 | | 3 1 1 1 | 20 4 1 1 | 20 4 | (-) 92 | -0.039491 | | 3 1 1 1 | 23 4 1 1 | 23 4 | (-) 95 | 0.049508 | | 3 1 1 1 | 1 5 1 1 | 1 5 | (-) 97 | 0.038383 | | 3 1 1 1 | 2 5 1 1 | 2 5 | (-) 98 | 0.031657 | | 3 1 1 1 | 5 5 1 1 | 5 5 | (-) 101 | -0.033487 | | 3 1 1 1 | 7 5 1 1 | 7 5 | (-) 103 | -0.030812 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9709 Printed all single excitations greater than 0.198016 Printed all double excitations greater than 0.028098 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= 0.293727 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.164260 4.469742 2 0.254052 6.913109 3 0.293727 7.992705 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 -7.722106154034964 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.4697 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3844 % Double Excitation Contribution (+/-): 0.0000 % / 1.6156 % ||T1||/||T2|| : 7.8037 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 | | 0.678418 | | 3 1 | 2 1 | 2 | | 0.600070 | | 3 1 | 3 1 | 3 | | 0.314345 | | 3 1 | 4 1 | 4 | | -0.213975 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.032050 | | 3 1 1 1 | 3 1 1 1 | 3 1 | (-) 3 | 0.033485 | | 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.031201 | | 3 1 1 1 | 7 1 1 1 | 7 1 | (-) 7 | 0.039922 | | 3 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | 0.028448 | | 3 1 1 1 | 10 1 1 1 | 10 1 | (-) 10 | 0.025490 | | 3 1 1 1 | 13 1 1 1 | 13 1 | (-) 13 | -0.026135 | | 3 1 1 1 | 21 2 1 1 | 21 2 | (-) 45 | 0.026036 | | 3 1 1 1 | 23 2 1 1 | 23 2 | (-) 47 | 0.027193 | | 3 1 1 1 | 24 2 1 1 | 24 2 | (-) 48 | -0.025428 | | 3 1 1 1 | 3 3 1 1 | 3 3 | (-) 51 | 0.030962 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9873 Printed all single excitations greater than 0.198378 Printed all double excitations greater than 0.025421 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.9131 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9650 % Double Excitation Contribution (+/-): 0.0000 % / 2.0350 % ||T1||/||T2|| : 6.9382 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 | | 0.710474 | | 3 1 | 2 1 | 2 | | -0.589879 | | 3 1 | 3 1 | 3 | | -0.210857 | | 3 1 | 4 1 | 4 | | 0.258186 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.037196 | | 3 1 1 1 | 3 1 1 1 | 3 1 | (-) 3 | 0.039898 | | 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.036579 | | 3 1 1 1 | 7 1 1 1 | 7 1 | (-) 7 | 0.049206 | | 3 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | 0.036051 | | 3 1 1 1 | 13 1 1 1 | 13 1 | (-) 13 | -0.032833 | | 3 1 1 1 | 15 1 1 1 | 15 1 | (-) 15 | -0.029465 | | 3 1 1 1 | 21 2 1 1 | 21 2 | (-) 45 | -0.029188 | | 3 1 1 1 | 3 3 1 1 | 3 3 | (-) 51 | -0.033860 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9878 Printed all single excitations greater than 0.197954 Printed all double excitations greater than 0.028531 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.9927 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0263 % Double Excitation Contribution (+/-): 0.0000 % / 1.9737 % ||T1||/||T2|| : 7.0474 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 | | -0.384891 | | 3 1 | 3 1 | 3 | | 0.883728 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 3 3 1 1 | 3 3 | (-) 51 | -0.029046 | | 3 1 1 1 | 17 4 1 1 | 17 4 | (-) 89 | 0.045530 | | 3 1 1 1 | 19 4 1 1 | 19 4 | (-) 91 | 0.045838 | | 3 1 1 1 | 20 4 1 1 | 20 4 | (-) 92 | -0.039491 | | 3 1 1 1 | 23 4 1 1 | 23 4 | (-) 95 | 0.049508 | | 3 1 1 1 | 1 5 1 1 | 1 5 | (-) 97 | 0.038383 | | 3 1 1 1 | 2 5 1 1 | 2 5 | (-) 98 | 0.031657 | | 3 1 1 1 | 5 5 1 1 | 5 5 | (-) 101 | -0.033487 | | 3 1 1 1 | 7 5 1 1 | 7 5 | (-) 103 | -0.030812 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9709 Printed all single excitations greater than 0.198016 Printed all double excitations greater than 0.028098 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= 0.254052 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.164260 4.469742 2 0.254052 6.913109 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 -7.761780606269348 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.4697 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3844 % Double Excitation Contribution (+/-): 0.0000 % / 1.6156 % ||T1||/||T2|| : 7.8037 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 | | 0.678418 | | 3 1 | 2 1 | 2 | | 0.600070 | | 3 1 | 3 1 | 3 | | 0.314345 | | 3 1 | 4 1 | 4 | | -0.213975 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.032050 | | 3 1 1 1 | 3 1 1 1 | 3 1 | (-) 3 | 0.033485 | | 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.031201 | | 3 1 1 1 | 7 1 1 1 | 7 1 | (-) 7 | 0.039922 | | 3 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | 0.028448 | | 3 1 1 1 | 10 1 1 1 | 10 1 | (-) 10 | 0.025490 | | 3 1 1 1 | 13 1 1 1 | 13 1 | (-) 13 | -0.026135 | | 3 1 1 1 | 21 2 1 1 | 21 2 | (-) 45 | 0.026036 | | 3 1 1 1 | 23 2 1 1 | 23 2 | (-) 47 | 0.027193 | | 3 1 1 1 | 24 2 1 1 | 24 2 | (-) 48 | -0.025428 | | 3 1 1 1 | 3 3 1 1 | 3 3 | (-) 51 | 0.030962 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9873 Printed all single excitations greater than 0.198378 Printed all double excitations greater than 0.025421 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.9131 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9650 % Double Excitation Contribution (+/-): 0.0000 % / 2.0350 % ||T1||/||T2|| : 6.9382 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 | | 0.710474 | | 3 1 | 2 1 | 2 | | -0.589879 | | 3 1 | 3 1 | 3 | | -0.210857 | | 3 1 | 4 1 | 4 | | 0.258186 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.037196 | | 3 1 1 1 | 3 1 1 1 | 3 1 | (-) 3 | 0.039898 | | 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.036579 | | 3 1 1 1 | 7 1 1 1 | 7 1 | (-) 7 | 0.049206 | | 3 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | 0.036051 | | 3 1 1 1 | 13 1 1 1 | 13 1 | (-) 13 | -0.032833 | | 3 1 1 1 | 15 1 1 1 | 15 1 | (-) 15 | -0.029465 | | 3 1 1 1 | 21 2 1 1 | 21 2 | (-) 45 | -0.029188 | | 3 1 1 1 | 3 3 1 1 | 3 3 | (-) 51 | -0.033860 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9878 Printed all single excitations greater than 0.197954 Printed all double excitations greater than 0.028531 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.164260 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.164260 4.469742 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 -7.851572687199099 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.4697 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3844 % Double Excitation Contribution (+/-): 0.0000 % / 1.6156 % ||T1||/||T2|| : 7.8037 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 | | 0.678418 | | 3 1 | 2 1 | 2 | | 0.600070 | | 3 1 | 3 1 | 3 | | 0.314345 | | 3 1 | 4 1 | 4 | | -0.213975 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.032050 | | 3 1 1 1 | 3 1 1 1 | 3 1 | (-) 3 | 0.033485 | | 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.031201 | | 3 1 1 1 | 7 1 1 1 | 7 1 | (-) 7 | 0.039922 | | 3 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | 0.028448 | | 3 1 1 1 | 10 1 1 1 | 10 1 | (-) 10 | 0.025490 | | 3 1 1 1 | 13 1 1 1 | 13 1 | (-) 13 | -0.026135 | | 3 1 1 1 | 21 2 1 1 | 21 2 | (-) 45 | 0.026036 | | 3 1 1 1 | 23 2 1 1 | 23 2 | (-) 47 | 0.027193 | | 3 1 1 1 | 24 2 1 1 | 24 2 | (-) 48 | -0.025428 | | 3 1 1 1 | 3 3 1 1 | 3 3 | (-) 51 | 0.030962 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9873 Printed all single excitations greater than 0.198378 Printed all double excitations greater than 0.025421 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1071 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= 0.579187 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3031868460 8.2501337550 2 0.5516524370 15.0112264133 3 0.5791868022 15.7604746040 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -7.712645832259109 @@ 4 2 -7.464180241307305 @@ 4 3 -7.436645876099671 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.2501 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.4366 % Double Excitation Contribution : 8.5634 % ||T1||/||T2|| : 3.2677 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 | | 0.945760 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 1 1 1 | 1 1 | 577 | -0.097938 | | 4 1 1 1 | 3 1 1 1 | 3 1 | 579 | -0.101450 | | 4 1 1 1 | 4 1 1 1 | 4 1 | 580 | 0.095989 | | 4 1 1 1 | 7 1 1 1 | 7 1 | 583 | -0.119741 | | 4 1 1 1 | 9 1 1 1 | 9 1 | 585 | -0.085126 | | 4 1 1 1 | 10 1 1 1 | 10 1 | 586 | -0.075245 | | 4 1 1 1 | 2 2 1 1 | 2 2 | 589 | 0.079202 | | 4 1 1 1 | 4 2 1 1 | 4 2 | 591 | 0.074455 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9811 Printed all single excitations greater than 0.191245 Printed all double excitations greater than 0.058526 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.0112 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 65.6084 % Double Excitation Contribution : 34.3916 % ||T1||/||T2|| : 1.3812 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 | | 0.488073 | | 4 1 | 3 1 | 3 | | 0.626643 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | -0.148720 | | 3 2 1 1 | 3 1 1 1 | 3 1 | 3 | -0.120509 | | 3 2 1 1 | 1 2 1 1 | 1 2 | 25 | -0.148720 | | 3 2 1 1 | 2 2 1 1 | 2 2 | 26 | -0.183439 | | 3 2 1 1 | 3 2 1 1 | 3 2 | 27 | -0.158504 | | 3 2 1 1 | 1 3 1 1 | 1 3 | 49 | -0.120509 | | 3 2 1 1 | 2 3 1 1 | 2 3 | 50 | -0.158504 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.8877 Printed all single excitations greater than 0.161998 Printed all double excitations greater than 0.117289 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.7605 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 81.3700 % Double Excitation Contribution : 18.6300 % ||T1||/||T2|| : 2.0899 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 | | 0.814605 | | 4 1 | 3 1 | 3 | | -0.382380 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 1 1 | 1 1 | 1 | 0.090087 | | 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | 0.097512 | | 3 2 1 1 | 3 1 1 1 | 3 1 | 3 | 0.092677 | | 3 2 1 1 | 1 2 1 1 | 1 2 | 25 | 0.097512 | | 3 2 1 1 | 2 2 1 1 | 2 2 | 26 | 0.086588 | | 3 2 1 1 | 3 2 1 1 | 3 2 | 27 | 0.095258 | | 3 2 1 1 | 1 3 1 1 | 1 3 | 49 | 0.092677 | | 3 2 1 1 | 2 3 1 1 | 2 3 | 50 | 0.095258 | | 3 2 1 1 | 3 3 1 1 | 3 3 | 51 | 0.094123 | | 4 1 1 1 | 1 5 1 1 | 1 5 | 621 | -0.093076 | | 4 1 1 1 | 3 5 1 1 | 3 5 | 623 | -0.095106 | | 4 1 1 1 | 4 5 1 1 | 4 5 | 624 | 0.090187 | | 4 1 1 1 | 7 5 1 1 | 7 5 | 627 | -0.102649 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9618 Printed all single excitations greater than 0.180411 Printed all double excitations greater than 0.086325 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= 0.579187 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.303187 8.250134 2 0.551652 15.011226 3 0.579187 15.760475 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 -7.436645876099671 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.2501 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.4366 % Double Excitation Contribution : 8.5634 % ||T1||/||T2|| : 3.2677 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 | | 0.945760 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 1 1 1 | 1 1 | 577 | -0.097938 | | 4 1 1 1 | 3 1 1 1 | 3 1 | 579 | -0.101450 | | 4 1 1 1 | 4 1 1 1 | 4 1 | 580 | 0.095989 | | 4 1 1 1 | 7 1 1 1 | 7 1 | 583 | -0.119741 | | 4 1 1 1 | 9 1 1 1 | 9 1 | 585 | -0.085126 | | 4 1 1 1 | 10 1 1 1 | 10 1 | 586 | -0.075245 | | 4 1 1 1 | 2 2 1 1 | 2 2 | 589 | 0.079202 | | 4 1 1 1 | 4 2 1 1 | 4 2 | 591 | 0.074455 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9811 Printed all single excitations greater than 0.191245 Printed all double excitations greater than 0.058526 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.0112 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 65.6084 % Double Excitation Contribution : 34.3916 % ||T1||/||T2|| : 1.3812 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 | | 0.488073 | | 4 1 | 3 1 | 3 | | 0.626643 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | -0.148720 | | 3 2 1 1 | 3 1 1 1 | 3 1 | 3 | -0.120509 | | 3 2 1 1 | 1 2 1 1 | 1 2 | 25 | -0.148720 | | 3 2 1 1 | 2 2 1 1 | 2 2 | 26 | -0.183439 | | 3 2 1 1 | 3 2 1 1 | 3 2 | 27 | -0.158504 | | 3 2 1 1 | 1 3 1 1 | 1 3 | 49 | -0.120509 | | 3 2 1 1 | 2 3 1 1 | 2 3 | 50 | -0.158504 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.8877 Printed all single excitations greater than 0.161998 Printed all double excitations greater than 0.117289 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.7605 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 81.3700 % Double Excitation Contribution : 18.6300 % ||T1||/||T2|| : 2.0899 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 | | 0.814605 | | 4 1 | 3 1 | 3 | | -0.382380 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 1 1 | 1 1 | 1 | 0.090087 | | 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | 0.097512 | | 3 2 1 1 | 3 1 1 1 | 3 1 | 3 | 0.092677 | | 3 2 1 1 | 1 2 1 1 | 1 2 | 25 | 0.097512 | | 3 2 1 1 | 2 2 1 1 | 2 2 | 26 | 0.086588 | | 3 2 1 1 | 3 2 1 1 | 3 2 | 27 | 0.095258 | | 3 2 1 1 | 1 3 1 1 | 1 3 | 49 | 0.092677 | | 3 2 1 1 | 2 3 1 1 | 2 3 | 50 | 0.095258 | | 3 2 1 1 | 3 3 1 1 | 3 3 | 51 | 0.094123 | | 4 1 1 1 | 1 5 1 1 | 1 5 | 621 | -0.093076 | | 4 1 1 1 | 3 5 1 1 | 3 5 | 623 | -0.095106 | | 4 1 1 1 | 4 5 1 1 | 4 5 | 624 | 0.090187 | | 4 1 1 1 | 7 5 1 1 | 7 5 | 627 | -0.102649 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9618 Printed all single excitations greater than 0.180411 Printed all double excitations greater than 0.086325 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= 0.551652 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.303187 8.250134 2 0.551652 15.011226 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 -7.464180241307305 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.2501 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.4366 % Double Excitation Contribution : 8.5634 % ||T1||/||T2|| : 3.2677 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 | | 0.945760 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 1 1 1 | 1 1 | 577 | -0.097938 | | 4 1 1 1 | 3 1 1 1 | 3 1 | 579 | -0.101450 | | 4 1 1 1 | 4 1 1 1 | 4 1 | 580 | 0.095989 | | 4 1 1 1 | 7 1 1 1 | 7 1 | 583 | -0.119741 | | 4 1 1 1 | 9 1 1 1 | 9 1 | 585 | -0.085126 | | 4 1 1 1 | 10 1 1 1 | 10 1 | 586 | -0.075245 | | 4 1 1 1 | 2 2 1 1 | 2 2 | 589 | 0.079202 | | 4 1 1 1 | 4 2 1 1 | 4 2 | 591 | 0.074455 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9811 Printed all single excitations greater than 0.191245 Printed all double excitations greater than 0.058526 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.0112 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 65.6084 % Double Excitation Contribution : 34.3916 % ||T1||/||T2|| : 1.3812 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 | | 0.488073 | | 4 1 | 3 1 | 3 | | 0.626643 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | -0.148720 | | 3 2 1 1 | 3 1 1 1 | 3 1 | 3 | -0.120509 | | 3 2 1 1 | 1 2 1 1 | 1 2 | 25 | -0.148720 | | 3 2 1 1 | 2 2 1 1 | 2 2 | 26 | -0.183439 | | 3 2 1 1 | 3 2 1 1 | 3 2 | 27 | -0.158504 | | 3 2 1 1 | 1 3 1 1 | 1 3 | 49 | -0.120509 | | 3 2 1 1 | 2 3 1 1 | 2 3 | 50 | -0.158504 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.8877 Printed all single excitations greater than 0.161998 Printed all double excitations greater than 0.117289 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.303187 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.303187 8.250134 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 -7.712645832259108 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.2501 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.4366 % Double Excitation Contribution : 8.5634 % ||T1||/||T2|| : 3.2677 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 | | 0.945760 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 1 1 1 | 1 1 | 577 | -0.097938 | | 4 1 1 1 | 3 1 1 1 | 3 1 | 579 | -0.101450 | | 4 1 1 1 | 4 1 1 1 | 4 1 | 580 | 0.095989 | | 4 1 1 1 | 7 1 1 1 | 7 1 | 583 | -0.119741 | | 4 1 1 1 | 9 1 1 1 | 9 1 | 585 | -0.085126 | | 4 1 1 1 | 10 1 1 1 | 10 1 | 586 | -0.075245 | | 4 1 1 1 | 2 2 1 1 | 2 2 | 589 | 0.079202 | | 4 1 1 1 | 4 2 1 1 | 4 2 | 591 | 0.074455 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9811 Printed all single excitations greater than 0.191245 Printed all double excitations greater than 0.058526 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 2131 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= 0.583230 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3030318585 8.2459163298 2 0.5632250109 15.3261321685 3 0.5832298965 15.8704927956 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -7.712800819786820 @@ 4 2 -7.452607667391522 @@ 4 3 -7.432602781826948 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.2459 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8710 % Double Excitation Contribution (+/-): 0.0000 % / 2.1290 % ||T1||/||T2|| : 6.7801 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 | | 0.977795 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 1 1 1 | 1 1 | (-) 577 | 0.049890 | | 4 1 1 1 | 3 1 1 1 | 3 1 | (-) 579 | 0.051865 | | 4 1 1 1 | 4 1 1 1 | 4 1 | (-) 580 | -0.048448 | | 4 1 1 1 | 7 1 1 1 | 7 1 | (-) 583 | 0.061465 | | 4 1 1 1 | 9 1 1 1 | 9 1 | (-) 585 | 0.043640 | | 4 1 1 1 | 10 1 1 1 | 10 1 | (-) 586 | 0.038936 | | 4 1 1 1 | 2 2 1 1 | 2 2 | (-) 589 | -0.040587 | | 4 1 1 1 | 4 2 1 1 | 4 2 | (-) 591 | -0.038409 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9869 Printed all single excitations greater than 0.197860 Printed all double excitations greater than 0.029182 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.3261 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9342 % Double Excitation Contribution (+/-): 0.0000 % / 2.0658 % ||T1||/||T2|| : 6.8853 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 | | 0.742759 | | 4 1 | 3 1 | 3 | | 0.632296 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 5 1 1 | 1 5 | (-) 621 | 0.037920 | | 4 1 1 1 | 3 5 1 1 | 3 5 | (-) 623 | 0.038981 | | 4 1 1 1 | 4 5 1 1 | 4 5 | (-) 624 | -0.037032 | | 4 1 1 1 | 7 5 1 1 | 7 5 | (-) 627 | 0.043540 | | 4 1 1 1 | 9 5 1 1 | 9 5 | (-) 629 | 0.029977 | | 4 1 1 1 | 10 5 1 1 | 10 5 | (-) 630 | 0.031093 | | 4 1 1 1 | 1 9 1 1 | 1 9 | (-) 665 | 0.030840 | | 4 1 1 1 | 3 9 1 1 | 3 9 | (-) 667 | 0.031354 | | 4 1 1 1 | 4 9 1 1 | 4 9 | (-) 668 | -0.029277 | | 4 1 1 1 | 7 9 1 1 | 7 9 | (-) 671 | 0.035161 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9816 Printed all single excitations greater than 0.197923 Printed all double excitations greater than 0.028746 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.8705 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8672 % Double Excitation Contribution (+/-): 0.0000 % / 2.1328 % ||T1||/||T2|| : 6.7740 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 | | -0.639124 | | 4 1 | 3 1 | 3 | | 0.750865 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 5 1 1 | 1 5 | (-) 621 | -0.033255 | | 4 1 1 1 | 3 5 1 1 | 3 5 | (-) 623 | -0.034383 | | 4 1 1 1 | 4 5 1 1 | 4 5 | (-) 624 | 0.032859 | | 4 1 1 1 | 7 5 1 1 | 7 5 | (-) 627 | -0.039358 | | 4 1 1 1 | 1 9 1 1 | 1 9 | (-) 665 | 0.036395 | | 4 1 1 1 | 3 9 1 1 | 3 9 | (-) 667 | 0.037650 | | 4 1 1 1 | 4 9 1 1 | 4 9 | (-) 668 | -0.034281 | | 4 1 1 1 | 7 9 1 1 | 7 9 | (-) 671 | 0.044290 | | 4 1 1 1 | 9 9 1 1 | 9 9 | (-) 673 | 0.031699 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9920 Printed all single excitations greater than 0.197856 Printed all double excitations greater than 0.029208 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= 0.583230 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.303032 8.245916 2 0.563225 15.326132 3 0.583230 15.870493 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 -7.432602781826948 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.2459 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8710 % Double Excitation Contribution (+/-): 0.0000 % / 2.1290 % ||T1||/||T2|| : 6.7801 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 | | 0.977795 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 1 1 1 | 1 1 | (-) 577 | 0.049890 | | 4 1 1 1 | 3 1 1 1 | 3 1 | (-) 579 | 0.051865 | | 4 1 1 1 | 4 1 1 1 | 4 1 | (-) 580 | -0.048448 | | 4 1 1 1 | 7 1 1 1 | 7 1 | (-) 583 | 0.061465 | | 4 1 1 1 | 9 1 1 1 | 9 1 | (-) 585 | 0.043640 | | 4 1 1 1 | 10 1 1 1 | 10 1 | (-) 586 | 0.038936 | | 4 1 1 1 | 2 2 1 1 | 2 2 | (-) 589 | -0.040587 | | 4 1 1 1 | 4 2 1 1 | 4 2 | (-) 591 | -0.038409 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9869 Printed all single excitations greater than 0.197860 Printed all double excitations greater than 0.029182 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.3261 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9342 % Double Excitation Contribution (+/-): 0.0000 % / 2.0658 % ||T1||/||T2|| : 6.8853 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 | | 0.742759 | | 4 1 | 3 1 | 3 | | 0.632296 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 5 1 1 | 1 5 | (-) 621 | 0.037920 | | 4 1 1 1 | 3 5 1 1 | 3 5 | (-) 623 | 0.038981 | | 4 1 1 1 | 4 5 1 1 | 4 5 | (-) 624 | -0.037032 | | 4 1 1 1 | 7 5 1 1 | 7 5 | (-) 627 | 0.043540 | | 4 1 1 1 | 9 5 1 1 | 9 5 | (-) 629 | 0.029977 | | 4 1 1 1 | 10 5 1 1 | 10 5 | (-) 630 | 0.031093 | | 4 1 1 1 | 1 9 1 1 | 1 9 | (-) 665 | 0.030840 | | 4 1 1 1 | 3 9 1 1 | 3 9 | (-) 667 | 0.031354 | | 4 1 1 1 | 4 9 1 1 | 4 9 | (-) 668 | -0.029277 | | 4 1 1 1 | 7 9 1 1 | 7 9 | (-) 671 | 0.035161 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9816 Printed all single excitations greater than 0.197923 Printed all double excitations greater than 0.028746 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.8705 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8672 % Double Excitation Contribution (+/-): 0.0000 % / 2.1328 % ||T1||/||T2|| : 6.7740 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 | | -0.639124 | | 4 1 | 3 1 | 3 | | 0.750865 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 5 1 1 | 1 5 | (-) 621 | -0.033255 | | 4 1 1 1 | 3 5 1 1 | 3 5 | (-) 623 | -0.034383 | | 4 1 1 1 | 4 5 1 1 | 4 5 | (-) 624 | 0.032859 | | 4 1 1 1 | 7 5 1 1 | 7 5 | (-) 627 | -0.039358 | | 4 1 1 1 | 1 9 1 1 | 1 9 | (-) 665 | 0.036395 | | 4 1 1 1 | 3 9 1 1 | 3 9 | (-) 667 | 0.037650 | | 4 1 1 1 | 4 9 1 1 | 4 9 | (-) 668 | -0.034281 | | 4 1 1 1 | 7 9 1 1 | 7 9 | (-) 671 | 0.044290 | | 4 1 1 1 | 9 9 1 1 | 9 9 | (-) 673 | 0.031699 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9920 Printed all single excitations greater than 0.197856 Printed all double excitations greater than 0.029208 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= 0.563225 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.303032 8.245916 2 0.563225 15.326132 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 -7.452607667391521 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.2459 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8710 % Double Excitation Contribution (+/-): 0.0000 % / 2.1290 % ||T1||/||T2|| : 6.7801 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 | | 0.977795 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 1 1 1 | 1 1 | (-) 577 | 0.049890 | | 4 1 1 1 | 3 1 1 1 | 3 1 | (-) 579 | 0.051865 | | 4 1 1 1 | 4 1 1 1 | 4 1 | (-) 580 | -0.048448 | | 4 1 1 1 | 7 1 1 1 | 7 1 | (-) 583 | 0.061465 | | 4 1 1 1 | 9 1 1 1 | 9 1 | (-) 585 | 0.043640 | | 4 1 1 1 | 10 1 1 1 | 10 1 | (-) 586 | 0.038936 | | 4 1 1 1 | 2 2 1 1 | 2 2 | (-) 589 | -0.040587 | | 4 1 1 1 | 4 2 1 1 | 4 2 | (-) 591 | -0.038409 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9869 Printed all single excitations greater than 0.197860 Printed all double excitations greater than 0.029182 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.3261 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9342 % Double Excitation Contribution (+/-): 0.0000 % / 2.0658 % ||T1||/||T2|| : 6.8853 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 | | 0.742759 | | 4 1 | 3 1 | 3 | | 0.632296 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 5 1 1 | 1 5 | (-) 621 | 0.037920 | | 4 1 1 1 | 3 5 1 1 | 3 5 | (-) 623 | 0.038981 | | 4 1 1 1 | 4 5 1 1 | 4 5 | (-) 624 | -0.037032 | | 4 1 1 1 | 7 5 1 1 | 7 5 | (-) 627 | 0.043540 | | 4 1 1 1 | 9 5 1 1 | 9 5 | (-) 629 | 0.029977 | | 4 1 1 1 | 10 5 1 1 | 10 5 | (-) 630 | 0.031093 | | 4 1 1 1 | 1 9 1 1 | 1 9 | (-) 665 | 0.030840 | | 4 1 1 1 | 3 9 1 1 | 3 9 | (-) 667 | 0.031354 | | 4 1 1 1 | 4 9 1 1 | 4 9 | (-) 668 | -0.029277 | | 4 1 1 1 | 7 9 1 1 | 7 9 | (-) 671 | 0.035161 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9816 Printed all single excitations greater than 0.197923 Printed all double excitations greater than 0.028746 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.303032 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.303032 8.245916 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 -7.712800819786821 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.2459 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8710 % Double Excitation Contribution (+/-): 0.0000 % / 2.1290 % ||T1||/||T2|| : 6.7801 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 | | 0.977795 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 1 1 1 | 1 1 | (-) 577 | 0.049890 | | 4 1 1 1 | 3 1 1 1 | 3 1 | (-) 579 | 0.051865 | | 4 1 1 1 | 4 1 1 1 | 4 1 | (-) 580 | -0.048448 | | 4 1 1 1 | 7 1 1 1 | 7 1 | (-) 583 | 0.061465 | | 4 1 1 1 | 9 1 1 1 | 9 1 | (-) 585 | 0.043640 | | 4 1 1 1 | 10 1 1 1 | 10 1 | (-) 586 | 0.038936 | | 4 1 1 1 | 2 2 1 1 | 2 2 | (-) 589 | -0.040587 | | 4 1 1 1 | 4 2 1 1 | 4 2 | (-) 591 | -0.038409 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9869 Printed all single excitations greater than 0.197860 Printed all double excitations greater than 0.029182 ******************************************************************************* ******************************************************************************* * * * * * SUMMARY OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* Total SCF energy: -7.9788000933 Total MP2 energy: -8.0083181660 Total CC2 energy: -8.0083905278 +=============================================================================+ | sym. | Exci. | CC2 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.1532624 | 4.17048 | 33637.198 | 96.08 | | ^1A1 | 2 | 0.2368398 | 6.44474 | 51980.326 | 95.78 | | ^1A1 | 3 | 0.2540902 | 6.91415 | 55766.359 | 96.16 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.1352209 | 3.67955 | 29677.546 | 99.49 | | ^3A1 | 2 | 0.2209577 | 6.01257 | 48494.616 | 99.28 | | ^3A1 | 3 | 0.2485268 | 6.76276 | 54545.318 | 98.89 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.1886837 | 5.13435 | 41411.292 | 95.51 | | ^1B1 | 2 | 0.2664827 | 7.25136 | 58486.197 | 95.59 | | ^1B1 | 3 | 0.3128221 | 8.51232 | 68656.515 | 95.97 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.1699832 | 4.62548 | 37306.990 | 99.45 | | ^3B1 | 2 | 0.2593856 | 7.05824 | 56928.566 | 98.97 | | ^3B1 | 3 | 0.3007790 | 8.18461 | 66013.353 | 99.18 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.1886837 | 5.13435 | 41411.292 | 95.51 | | ^1B2 | 2 | 0.2664827 | 7.25136 | 58486.197 | 95.59 | | ^1B2 | 3 | 0.3128221 | 8.51232 | 68656.515 | 95.97 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.1699832 | 4.62548 | 37306.990 | 99.45 | | ^3B2 | 2 | 0.2593856 | 7.05824 | 56928.566 | 98.97 | | ^3B2 | 3 | 0.3007790 | 8.18461 | 66013.353 | 99.18 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.3104724 | 8.44838 | 68140.823 | 95.62 | | ^1A2 | 2 | 0.5717668 | 15.55857 | 125488.307 | 95.07 | | ^1A2 | 3 | 0.5933484 | 16.14583 | 130224.928 | 95.63 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.3113433 | 8.47208 | 68331.952 | 99.12 | | ^3A2 | 2 | 0.5717200 | 15.55729 | 125478.031 | 99.22 | | ^3A2 | 3 | 0.5921144 | 16.11225 | 129954.080 | 99.20 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -7.8551281750 2 ^1A1 -7.7715507344 3 ^1A1 -7.7543002992 1 ^3A1 -7.8731696768 2 ^3A1 -7.7874327990 3 ^3A1 -7.7598637708 1 ^1B1 -7.8197067941 2 ^1B1 -7.7419078045 3 ^1B1 -7.6955684257 1 ^3B1 -7.8384073725 2 ^3B1 -7.7490048943 3 ^3B1 -7.7076115593 1 ^1B2 -7.8197067941 2 ^1B2 -7.7419078045 3 ^1B2 -7.6955684257 1 ^3B2 -7.8384073725 2 ^3B2 -7.7490048943 3 ^3B2 -7.7076115593 1 ^1A2 -7.6979180893 2 ^1A2 -7.4366237253 3 ^1A2 -7.4150420935 1 ^3A2 -7.6970472442 2 ^3A2 -7.4366705453 3 ^3A2 -7.4162761652 Total SCF energy: -7.9788000933 Total RSTAR energy: -8.0083905278 Total CCSD energy: -8.0158326725 +=============================================================================+ | sym. | Exci. | CCSD Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.1442841 | 3.92617 | 31666.706 | 91.19 | | ^1A1 | 2 | 0.2296928 | 6.25026 | 50411.740 | 91.46 | | ^1A1 | 3 | 0.2481372 | 6.75216 | 54459.814 | 92.49 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.1316132 | 3.58138 | 28885.753 | 98.75 | | ^3A1 | 2 | 0.2164287 | 5.88932 | 47500.603 | 98.36 | | ^3A1 | 3 | 0.2434917 | 6.62575 | 53440.251 | 97.93 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.1800181 | 4.89854 | 39509.405 | 90.87 | | ^1B1 | 2 | 0.2600228 | 7.07558 | 57068.404 | 91.61 | | ^1B1 | 3 | 0.3044288 | 8.28393 | 66814.394 | 91.45 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.1642600 | 4.46974 | 36050.900 | 98.38 | | ^3B1 | 2 | 0.2540521 | 6.91311 | 55757.984 | 97.96 | | ^3B1 | 3 | 0.2937265 | 7.99271 | 64465.519 | 98.03 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.1800181 | 4.89854 | 39509.405 | 90.87 | | ^1B2 | 2 | 0.2600228 | 7.07558 | 57068.404 | 91.61 | | ^1B2 | 3 | 0.3044288 | 8.28393 | 66814.394 | 91.45 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.1642600 | 4.46974 | 36050.900 | 98.38 | | ^3B2 | 2 | 0.2540521 | 6.91311 | 55757.984 | 97.96 | | ^3B2 | 3 | 0.2937265 | 7.99271 | 64465.519 | 98.03 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.3031868 | 8.25013 | 66541.821 | 91.44 | | ^1A2 | 2 | 0.5516524 | 15.01123 | 121073.714 | 65.61 | | ^1A2 | 3 | 0.5791868 | 15.76047 | 127116.808 | 81.37 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.3030319 | 8.24592 | 66507.804 | 97.87 | | ^3A2 | 2 | 0.5632250 | 15.32613 | 123613.600 | 97.93 | | ^3A2 | 3 | 0.5832299 | 15.87049 | 128004.165 | 97.87 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -7.8715485423 2 ^1A1 -7.7861398825 3 ^1A1 -7.7676954977 1 ^3A1 -7.8842194982 2 ^3A1 -7.7994039981 3 ^3A1 -7.7723409698 1 ^1B1 -7.8358145758 2 ^1B1 -7.7558098888 3 ^1B1 -7.7114038894 1 ^3B1 -7.8515726836 2 ^3B1 -7.7617806021 3 ^3B1 -7.7221061514 1 ^1B2 -7.8358145758 2 ^1B2 -7.7558098888 3 ^1B2 -7.7114038894 1 ^3B2 -7.8515726836 2 ^3B2 -7.7617806021 3 ^3B2 -7.7221061514 1 ^1A2 -7.7126458267 2 ^1A2 -7.4641802377 3 ^1A2 -7.4366458714 1 ^3A2 -7.7128008162 2 ^3A2 -7.4526076645 3 ^3A2 -7.4326027791 Total SCF energy: -7.9788000933 Total RSTAR energy: -8.0158326725 Total CC3 energy: -8.0158326783 +=============================================================================+ | sym. | Exci. | CC3 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.1442841 | 3.92617 | 31666.708 | 91.19 | | ^1A1 | 2 | 0.2296928 | 6.25026 | 50411.739 | 91.46 | | ^1A1 | 3 | 0.2481372 | 6.75216 | 54459.816 | 92.49 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.1316132 | 3.58138 | 28885.751 | 98.75 | | ^3A1 | 2 | 0.2164287 | 5.88932 | 47500.605 | 98.36 | | ^3A1 | 3 | 0.2434917 | 6.62575 | 53440.251 | 97.93 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.1800181 | 4.89854 | 39509.405 | 90.87 | | ^1B1 | 2 | 0.2600228 | 7.07558 | 57068.404 | 91.61 | | ^1B1 | 3 | 0.3044288 | 8.28393 | 66814.394 | 91.45 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.1642600 | 4.46974 | 36050.901 | 98.38 | | ^3B1 | 2 | 0.2540521 | 6.91311 | 55757.984 | 97.96 | | ^3B1 | 3 | 0.2937265 | 7.99271 | 64465.520 | 98.03 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.1800181 | 4.89854 | 39509.405 | 90.87 | | ^1B2 | 2 | 0.2600228 | 7.07558 | 57068.404 | 91.61 | | ^1B2 | 3 | 0.3044288 | 8.28393 | 66814.394 | 91.45 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.1642600 | 4.46974 | 36050.901 | 98.38 | | ^3B2 | 2 | 0.2540521 | 6.91311 | 55757.984 | 97.96 | | ^3B2 | 3 | 0.2937265 | 7.99271 | 64465.520 | 98.03 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.3031868 | 8.25013 | 66541.821 | 91.44 | | ^1A2 | 2 | 0.5516524 | 15.01123 | 121073.714 | 65.61 | | ^1A2 | 3 | 0.5791868 | 15.76047 | 127116.809 | 81.37 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.3030319 | 8.24592 | 66507.805 | 97.87 | | ^3A2 | 2 | 0.5632250 | 15.32613 | 123613.601 | 97.93 | | ^3A2 | 3 | 0.5832299 | 15.87049 | 128004.165 | 97.87 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -7.8715485384 2 ^1A1 -7.7861398924 3 ^1A1 -7.7676954983 1 ^3A1 -7.8842195118 2 ^3A1 -7.7994039955 3 ^3A1 -7.7723409744 1 ^1B1 -7.8358145809 2 ^1B1 -7.7558098942 3 ^1B1 -7.7114038956 1 ^3B1 -7.8515726872 2 ^3B1 -7.7617806063 3 ^3B1 -7.7221061540 1 ^1B2 -7.8358145809 2 ^1B2 -7.7558098942 3 ^1B2 -7.7114038956 1 ^3B2 -7.8515726872 2 ^3B2 -7.7617806063 3 ^3B2 -7.7221061540 1 ^1A2 -7.7126458323 2 ^1A2 -7.4641802413 3 ^1A2 -7.4366458761 1 ^3A2 -7.7128008198 2 ^3A2 -7.4526076674 3 ^3A2 -7.4326027818 1 a.u. = 27.21138 eV. 1 a.u. = 219474.62934 cm-1. ******************************************************************************* ******************************************************************************* * * * * * END OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* CPU and wall time for CC : 816.703 216.482 Date and time (Linux) : Sat Jan 18 07:30:32 2020 Host name : nazare108 .-------------------------------------. | End of Coupled Cluster Section (CC) | `-------------------------------------' Total CPU time used in DALTON: 13 minutes 41 seconds Total wall time used in DALTON: 3 minutes 38 seconds Date and time (Linux) : Sat Jan 18 07:30:32 2020 Host name : nazare108