************************************************************************ *************** 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 07:36:54 2020 Host name : nazare095.cluster * Work memory size : 1280000000 = 9.537 gigabytes. * Directories for basis set searches: 1) /home/CEISAM/jacquemin-d/TITOU/LIH/QZ 2) /home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis Compilation information ----------------------- Who compiled | blondel-a Host | jaws.cluster System | Linux-3.10.0-862.9.1.el7.x86_64 CMake generator | Unix Makefiles Processor | x86_64 64-bit integers | ON MPI | OFF Fortran compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/ifort Fortran compiler version | ifort (IFORT) 18.0.3 20180410 C compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/icc C compiler version | icc (ICC) 18.0.3 20180410 C++ compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/icpc C++ compiler version | icpc (ICC) 18.0.3 20180410 Static linking | ON Last Git revision | 9303ffee678b31bc7478a34c517e03bc6fdd0083 Git branch | master Configuration time | 2018-07-26 15:11:23.544354 Content of the .dal input file ---------------------------------- **DALTON INPUT .RUN WAVE FUNCTIONS **INTEGRALS .DIPLEN .DEROVL .DERHAM **WAVE FUNCTIONS .CC *CC INP .CC2 .CCSD .CC3 *CCEXCI .NCCEXCI 3 3 3 3 3 3 3 3 **END OF DALTON INPUT Content of the .mol file ---------------------------- BASIS cc-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 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 1.92 seconds Total CPU time used in HERMIT: 2.16 seconds Total wall time used in HERMIT: 0.55 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 07:36:54 2020 Host name : nazare095.cluster Title lines from ".mol" input file: CO/Scan Dalton Run w/o symmetry Print level on unit LUPRI = 2 is 0 Print level on unit LUW4 = 2 is 5 @ (Integral direct) CC calculation. @ This is a combination run starting with @ a restricted, closed shell Hartree-Fock calculation Initial molecular orbitals are obtained according to ".MOSTART EWMO " input option Wave function specification ============================ For the specification of the Coupled Cluster: see later. @ Wave function type --- CC --- @ Number of closed shell electrons 4 @ Number of electrons in active shells 0 @ Total charge of the molecule 0 @ Spin multiplicity and 2 M_S 1 0 @ Total number of symmetries 4 (point group: C2v) @ Reference state symmetry 1 (irrep name : A1 ) Orbital specifications ====================== @ Abelian symmetry species All | 1 2 3 4 @ | A1 B1 B2 A2 --- | --- --- --- --- @ Total number of orbitals 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 -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 0.84 seconds WALL time used in FORMSUP is 0.26 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 : 1.403 0.401 .-----------------------------------. | --- 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 07:36:55 2020 Host name : nazare095.cluster 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 : 1.49 seconds Total wall time used in SIRIUS : 0.42 seconds Date and time (Linux) : Sat Jan 18 07:36:55 2020 Host name : nazare095.cluster NOTE: 1 informational messages have been issued. Check output, result, and error files for "INFO". .---------------------------------------. | End of Wave Function Section (SIRIUS) | `---------------------------------------' .------------------------------------------. | Starting in Coupled Cluster Section (CC) | `------------------------------------------' ******************************************************************************* ******************************************************************************* * * * * * START OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 88 Number of t2 amplitudes : 6521 Total number of amplitudes in ccsd : 6609 Iter. 1: Coupled cluster MP2 energy : -8.0376974216796100 Iter. 1: Coupled cluster CC2 energy : -8.0376941317775774 Iter. 2: Coupled cluster CC2 energy : -8.0378007060124830 Iter. 3: Coupled cluster CC2 energy : -8.0378041482927856 Iter. 4: Coupled cluster CC2 energy : -8.0378011430335121 Iter. 5: Coupled cluster CC2 energy : -8.0378016492238533 Iter. 6: Coupled cluster CC2 energy : -8.0378017399905950 Iter. 7: Coupled cluster CC2 energy : -8.0378016993808874 Iter. 8: Coupled cluster CC2 energy : -8.0378017033677640 CC2 energy converged to within 0.10D-07 is -8.037801703368 Final 2-norm of the CC vector function: 5.06253802D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -7.9788000933 Total MP2 energy: -8.0376974217 Total CC2 energy: -8.0378017034 +--------------------------------------------+ ! 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: 6609 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 45 Start vector guessed from diagonal ... selected element no. 46 Start vector guessed from diagonal ... selected element no. 47 SYMMETRY CLASS NR. 1 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1515504446 4.1238973749 2 0.2368942264 6.4462198128 3 0.2536338655 6.9017285629 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -7.886251258777499 @@ 1 2 -7.800907476926497 @@ 1 3 -7.784167837863263 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.1239 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.0671 % Double Excitation Contribution : 3.9329 % ||T1||/||T2|| : 4.9423 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 45 | | 0.840350 | | 1 1 | 3 2 | 47 | | 0.436384 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 2 | 45 45 | 1035 | -0.071306 | | 1 1 1 1 | 3 1 2 2 | 47 45 | 1126 | -0.099985 | | 1 1 1 1 | 4 1 2 2 | 48 45 | 1173 | 0.058039 | | 1 1 1 1 | 7 1 2 2 | 51 45 | 1320 | -0.064540 | | 1 1 1 1 | 9 1 2 2 | 53 45 | 1423 | -0.043695 | | 1 1 1 1 | 10 1 2 2 | 54 45 | 1476 | -0.040747 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9606 Printed all single excitations greater than 0.196028 Printed all double excitations greater than 0.039663 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.4462 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.7595 % Double Excitation Contribution : 4.2405 % ||T1||/||T2|| : 4.7520 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 45 | | -0.208081 | | 1 1 | 2 2 | 46 | | 0.918586 | | 1 1 | 6 2 | 50 | | -0.208980 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 46 45 | 1080 | -0.083983 | | 1 1 1 1 | 2 2 2 2 | 46 46 | 1081 | 0.048218 | | 1 1 1 1 | 3 2 2 2 | 47 46 | 1127 | -0.070998 | | 1 1 1 1 | 4 2 2 2 | 48 46 | 1174 | 0.068379 | | 1 1 1 1 | 7 2 2 2 | 51 46 | 1321 | -0.088372 | | 1 1 1 1 | 9 2 2 2 | 53 46 | 1424 | -0.059946 | | 1 1 1 1 | 13 2 2 2 | 57 46 | 1642 | 0.043217 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9814 Printed all single excitations greater than 0.195714 Printed all double excitations greater than 0.041185 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 6.9017 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.1434 % Double Excitation Contribution : 3.8566 % ||T1||/||T2|| : 4.9929 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 45 | | -0.454715 | | 1 1 | 3 2 | 47 | | 0.821530 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 2 | 45 45 | 1035 | 0.049694 | | 1 1 1 1 | 4 1 2 2 | 48 45 | 1173 | -0.040437 | | 1 1 1 1 | 7 1 2 2 | 51 45 | 1320 | 0.040993 | | 1 1 1 1 | 3 2 2 2 | 47 46 | 1127 | 0.046480 | | 1 1 1 1 | 3 3 2 2 | 47 47 | 1128 | -0.067909 | | 1 1 1 1 | 4 3 2 2 | 48 47 | 1175 | 0.063450 | | 1 1 1 1 | 7 3 2 2 | 51 47 | 1322 | -0.077389 | | 1 1 1 1 | 9 3 2 2 | 53 47 | 1425 | -0.047851 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9521 Printed all single excitations greater than 0.196105 Printed all double excitations greater than 0.039277 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 13130 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 45 Start vector guessed from diagonal ... selected element no. 46 Start vector guessed from diagonal ... selected element no. 47 SYMMETRY CLASS NR. 1 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1338386669 3.6419353870 2 0.2211505296 6.0178120281 3 0.2481844388 6.7534421199 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -7.903963036471994 @@ 1 2 -7.816651173809271 @@ 1 3 -7.789617264540212 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.6419 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4775 % Double Excitation Contribution (+/-): 0.0074 % / 0.5152 % ||T1||/||T2|| : 13.7975 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 45 | | 0.800314 | | 1 1 | 3 2 | 47 | | 0.499404 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 46 45 | (-) 1080 | 0.016435 | | 1 1 1 1 | 4 1 2 2 | 48 45 | (-) 1173 | 0.025405 | | 1 1 1 1 | 7 1 2 2 | 51 45 | (-) 1320 | -0.025894 | | 1 1 1 1 | 9 1 2 2 | 53 45 | (-) 1423 | -0.021052 | | 1 1 1 1 | 10 1 2 2 | 54 45 | (-) 1476 | -0.019099 | | 1 1 1 1 | 13 1 2 2 | 57 45 | (-) 1641 | 0.015834 | | 1 1 1 1 | 15 1 2 2 | 59 45 | (-) 1756 | 0.016930 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9449 Printed all single excitations greater than 0.199477 Printed all double excitations greater than 0.014457 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.0178 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2761 % Double Excitation Contribution (+/-): 0.0030 % / 0.7209 % ||T1||/||T2|| : 11.7108 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 2 | 46 | | 0.857795 | | 1 1 | 4 2 | 48 | | 0.240765 | | 1 1 | 7 2 | 51 | | -0.292656 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 46 45 | (-) 1080 | 0.034828 | | 1 1 1 1 | 3 2 2 2 | 47 46 | (-) 1127 | -0.026677 | | 1 1 1 1 | 4 2 2 2 | 48 46 | (-) 1174 | 0.026438 | | 1 1 1 1 | 7 2 2 2 | 51 46 | (-) 1321 | -0.033056 | | 1 1 1 1 | 9 2 2 2 | 53 46 | (-) 1424 | -0.027163 | | 1 1 1 1 | 13 2 2 2 | 57 46 | (-) 1642 | 0.020572 | | 1 1 1 1 | 15 2 2 2 | 59 46 | (-) 1757 | 0.018873 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9406 Printed all single excitations greater than 0.199275 Printed all double excitations greater than 0.017016 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 6.7534 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8810 % Double Excitation Contribution (+/-): 0.0045 % / 1.1145 % ||T1||/||T2|| : 9.4003 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 45 | | -0.568664 | | 1 1 | 2 2 | 46 | | 0.244420 | | 1 1 | 3 2 | 47 | | 0.699074 | | 1 1 | 6 2 | 50 | | -0.268546 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 2 2 | 47 45 | (-) 1126 | 0.058365 | | 1 1 1 1 | 4 1 2 2 | 48 45 | (-) 1173 | -0.029216 | | 1 1 1 1 | 7 1 2 2 | 51 45 | (-) 1320 | 0.033363 | | 1 1 1 1 | 3 2 2 2 | 47 46 | (-) 1127 | -0.025753 | | 1 1 1 1 | 4 3 2 2 | 48 47 | (-) 1175 | 0.023220 | | 1 1 1 1 | 7 3 2 2 | 51 47 | (-) 1322 | -0.025250 | | 1 1 1 1 | 9 3 2 2 | 53 47 | (-) 1425 | -0.021283 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9755 Printed all single excitations greater than 0.198878 Printed all double excitations greater than 0.021156 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 5328 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 25 Start vector guessed from diagonal ... selected element no. 26 Start vector guessed from diagonal ... selected element no. 27 SYMMETRY CLASS NR. 2 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1877519951 5.1089916739 2 0.2659185931 7.2360130048 3 0.3127834499 8.5112706297 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -7.850049708301280 @@ 2 2 -7.771883110290174 @@ 2 3 -7.725018253470024 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.1090 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.5019 % Double Excitation Contribution : 4.4981 % ||T1||/||T2|| : 4.6078 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 25 | | 0.762978 | | 2 1 | 2 2 | 26 | | 0.556202 | | 2 1 | 3 2 | 27 | | 0.196342 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 21 1 2 2 | 45 45 | 2157 | -0.069934 | | 2 1 1 1 | 23 1 2 2 | 47 45 | 2159 | -0.064491 | | 2 1 1 1 | 24 1 2 2 | 48 45 | 2160 | 0.063184 | | 2 1 1 1 | 3 2 1 2 | 3 46 | 2163 | -0.063214 | | 2 1 1 1 | 5 2 1 2 | 5 46 | 2165 | -0.046150 | | 2 1 1 1 | 13 3 2 2 | 37 47 | 2245 | -0.051148 | | 2 1 1 1 | 15 3 2 2 | 39 47 | 2247 | -0.047129 | | 2 1 1 1 | 16 3 2 2 | 40 47 | 2248 | 0.045658 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9778 Printed all single excitations greater than 0.195450 Printed all double excitations greater than 0.042417 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.2360 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.5818 % Double Excitation Contribution : 4.4182 % ||T1||/||T2|| : 4.6512 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 25 | | -0.598568 | | 2 1 | 2 2 | 26 | | 0.724379 | | 2 1 | 4 2 | 28 | | -0.253288 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 21 1 2 2 | 45 45 | 2157 | 0.057495 | | 2 1 1 1 | 22 1 2 2 | 46 45 | 2158 | -0.044042 | | 2 1 1 1 | 23 1 2 2 | 47 45 | 2159 | 0.048935 | | 2 1 1 1 | 24 1 2 2 | 48 45 | 2160 | -0.050057 | | 2 1 1 1 | 3 2 1 2 | 3 46 | 2163 | 0.061050 | | 2 1 1 1 | 5 2 1 2 | 5 46 | 2165 | 0.042647 | | 2 1 1 1 | 13 3 2 2 | 37 47 | 2245 | -0.059603 | | 2 1 1 1 | 15 3 2 2 | 39 47 | 2247 | -0.062311 | | 2 1 1 1 | 16 3 2 2 | 40 47 | 2248 | 0.054289 | | 2 1 1 1 | 19 3 2 2 | 43 47 | 2251 | -0.058414 | | 2 1 1 1 | 21 3 2 2 | 45 47 | 2253 | -0.042403 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9892 Printed all single excitations greater than 0.195532 Printed all double excitations greater than 0.042039 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.5113 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.9609 % Double Excitation Contribution : 4.0391 % ||T1||/||T2|| : 4.8742 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 3 2 | 27 | | 0.948722 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 5 2 2 | 29 49 | 2333 | -0.062997 | | 2 1 1 1 | 6 5 2 2 | 30 49 | 2334 | 0.045116 | | 2 1 1 1 | 7 5 2 2 | 31 49 | 2335 | -0.064130 | | 2 1 1 1 | 8 5 2 2 | 32 49 | 2336 | 0.067128 | | 2 1 1 1 | 11 5 2 2 | 35 49 | 2339 | -0.088721 | | 2 1 1 1 | 13 5 2 2 | 37 49 | 2341 | -0.058820 | | 2 1 1 1 | 17 5 2 2 | 41 49 | 2345 | 0.048593 | | 2 1 1 1 | 19 5 2 2 | 43 49 | 2347 | 0.045122 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9646 Printed all single excitations greater than 0.195919 Printed all double excitations greater than 0.040195 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 10608 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 25 Start vector guessed from diagonal ... selected element no. 26 Start vector guessed from diagonal ... selected element no. 27 SYMMETRY CLASS NR. 2 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1693107057 4.6071786630 2 0.2591942098 7.0530332278 3 0.3006366281 8.1807387960 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -7.868490997693126 @@ 2 2 -7.778607493571056 @@ 2 3 -7.737165075224651 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.6072 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4358 % Double Excitation Contribution (+/-): 0.0055 % / 0.5587 % ||T1||/||T2|| : 13.2751 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 25 | | 0.673472 | | 2 1 | 2 2 | 26 | | 0.604749 | | 2 1 | 3 2 | 27 | | 0.322108 | | 2 1 | 4 2 | 28 | | -0.223436 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 21 1 2 2 | 45 45 | (-) 2157 | 0.021713 | | 2 1 1 1 | 23 1 2 2 | 47 45 | (-) 2159 | 0.021700 | | 2 1 1 1 | 24 1 2 2 | 48 45 | (-) 2160 | -0.020574 | | 2 1 1 1 | 3 2 1 2 | 3 46 | (-) 2163 | 0.024716 | | 2 1 1 1 | 5 2 1 2 | 5 46 | (-) 2165 | 0.018059 | | 2 1 1 1 | 19 3 2 2 | 43 47 | (-) 2251 | 0.016548 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9877 Printed all single excitations greater than 0.199435 Printed all double excitations greater than 0.015023 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.0530 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9610 % Double Excitation Contribution (+/-): 0.0042 % / 1.0348 % ||T1||/||T2|| : 9.7594 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 25 | | 0.724145 | | 2 1 | 2 2 | 26 | | -0.578339 | | 2 1 | 3 2 | 27 | | -0.220539 | | 2 1 | 4 2 | 28 | | 0.255810 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 21 1 2 2 | 45 45 | (-) 2157 | 0.033676 | | 2 1 1 1 | 23 1 2 2 | 47 45 | (-) 2159 | 0.033996 | | 2 1 1 1 | 24 1 2 2 | 48 45 | (-) 2160 | -0.030940 | | 2 1 1 1 | 3 2 1 2 | 3 46 | (-) 2163 | 0.036968 | | 2 1 1 1 | 5 2 1 2 | 5 46 | (-) 2165 | 0.026613 | | 2 1 1 1 | 13 3 2 2 | 37 47 | (-) 2245 | -0.022632 | | 2 1 1 1 | 19 3 2 2 | 43 47 | (-) 2251 | -0.021496 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9896 Printed all single excitations greater than 0.198958 Printed all double excitations greater than 0.020386 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.1807 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1713 % Double Excitation Contribution (+/-): 0.0041 % / 0.8246 % ||T1||/||T2|| : 10.9393 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 2 2 | 26 | | -0.407936 | | 2 1 | 3 2 | 27 | | 0.879910 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 16 3 2 2 | 40 47 | (-) 2248 | 0.018670 | | 2 1 1 1 | 19 3 2 2 | 43 47 | (-) 2251 | -0.021286 | | 2 1 1 1 | 5 5 2 2 | 29 49 | (-) 2333 | 0.032216 | | 2 1 1 1 | 7 5 2 2 | 31 49 | (-) 2335 | 0.030381 | | 2 1 1 1 | 8 5 2 2 | 32 49 | (-) 2336 | -0.026777 | | 2 1 1 1 | 11 5 2 2 | 35 49 | (-) 2339 | 0.028972 | | 2 1 1 1 | 13 5 2 2 | 37 49 | (-) 2341 | 0.024998 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9724 Printed all single excitations greater than 0.199170 Printed all double excitations greater than 0.018207 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 5328 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 25 Start vector guessed from diagonal ... selected element no. 26 Start vector guessed from diagonal ... selected element no. 27 SYMMETRY CLASS NR. 3 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1877519951 5.1089916739 2 0.2659185931 7.2360130048 3 0.3127834499 8.5112706297 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -7.850049708301271 @@ 3 2 -7.771883110290165 @@ 3 3 -7.725018253470014 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.1090 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.5019 % Double Excitation Contribution : 4.4981 % ||T1||/||T2|| : 4.6078 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 25 | | 0.762978 | | 3 1 | 2 2 | 26 | | 0.556202 | | 3 1 | 3 2 | 27 | | 0.196342 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 21 1 2 2 | 45 45 | 2157 | -0.069934 | | 3 1 1 1 | 23 1 2 2 | 47 45 | 2159 | -0.064491 | | 3 1 1 1 | 24 1 2 2 | 48 45 | 2160 | 0.063184 | | 3 1 1 1 | 3 2 1 2 | 3 46 | 2163 | -0.063214 | | 3 1 1 1 | 5 2 1 2 | 5 46 | 2165 | -0.046150 | | 3 1 1 1 | 13 3 2 2 | 37 47 | 2245 | -0.051148 | | 3 1 1 1 | 15 3 2 2 | 39 47 | 2247 | -0.047129 | | 3 1 1 1 | 16 3 2 2 | 40 47 | 2248 | 0.045658 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9778 Printed all single excitations greater than 0.195450 Printed all double excitations greater than 0.042417 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.2360 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.5818 % Double Excitation Contribution : 4.4182 % ||T1||/||T2|| : 4.6512 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 25 | | -0.598568 | | 3 1 | 2 2 | 26 | | 0.724379 | | 3 1 | 4 2 | 28 | | -0.253288 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 21 1 2 2 | 45 45 | 2157 | 0.057495 | | 3 1 1 1 | 22 1 2 2 | 46 45 | 2158 | -0.044042 | | 3 1 1 1 | 23 1 2 2 | 47 45 | 2159 | 0.048935 | | 3 1 1 1 | 24 1 2 2 | 48 45 | 2160 | -0.050057 | | 3 1 1 1 | 3 2 1 2 | 3 46 | 2163 | 0.061050 | | 3 1 1 1 | 5 2 1 2 | 5 46 | 2165 | 0.042647 | | 3 1 1 1 | 13 3 2 2 | 37 47 | 2245 | -0.059603 | | 3 1 1 1 | 15 3 2 2 | 39 47 | 2247 | -0.062311 | | 3 1 1 1 | 16 3 2 2 | 40 47 | 2248 | 0.054289 | | 3 1 1 1 | 19 3 2 2 | 43 47 | 2251 | -0.058414 | | 3 1 1 1 | 21 3 2 2 | 45 47 | 2253 | -0.042403 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9892 Printed all single excitations greater than 0.195532 Printed all double excitations greater than 0.042039 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.5113 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.9609 % Double Excitation Contribution : 4.0391 % ||T1||/||T2|| : 4.8742 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 3 2 | 27 | | 0.948722 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 5 2 2 | 29 49 | 2333 | -0.062997 | | 3 1 1 1 | 6 5 2 2 | 30 49 | 2334 | 0.045116 | | 3 1 1 1 | 7 5 2 2 | 31 49 | 2335 | -0.064130 | | 3 1 1 1 | 8 5 2 2 | 32 49 | 2336 | 0.067128 | | 3 1 1 1 | 11 5 2 2 | 35 49 | 2339 | -0.088721 | | 3 1 1 1 | 13 5 2 2 | 37 49 | 2341 | -0.058820 | | 3 1 1 1 | 17 5 2 2 | 41 49 | 2345 | 0.048593 | | 3 1 1 1 | 19 5 2 2 | 43 49 | 2347 | 0.045122 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9646 Printed all single excitations greater than 0.195919 Printed all double excitations greater than 0.040195 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 10608 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 25 Start vector guessed from diagonal ... selected element no. 26 Start vector guessed from diagonal ... selected element no. 27 SYMMETRY CLASS NR. 3 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1693107057 4.6071786630 2 0.2591942098 7.0530332278 3 0.3006366281 8.1807387960 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -7.868490997693127 @@ 3 2 -7.778607493571053 @@ 3 3 -7.737165075224645 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.6072 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4358 % Double Excitation Contribution (+/-): 0.0055 % / 0.5587 % ||T1||/||T2|| : 13.2751 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 25 | | 0.673472 | | 3 1 | 2 2 | 26 | | 0.604749 | | 3 1 | 3 2 | 27 | | 0.322108 | | 3 1 | 4 2 | 28 | | -0.223436 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 21 1 2 2 | 45 45 | (-) 2157 | 0.021713 | | 3 1 1 1 | 23 1 2 2 | 47 45 | (-) 2159 | 0.021700 | | 3 1 1 1 | 24 1 2 2 | 48 45 | (-) 2160 | -0.020574 | | 3 1 1 1 | 3 2 1 2 | 3 46 | (-) 2163 | 0.024716 | | 3 1 1 1 | 5 2 1 2 | 5 46 | (-) 2165 | 0.018059 | | 3 1 1 1 | 19 3 2 2 | 43 47 | (-) 2251 | 0.016548 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9877 Printed all single excitations greater than 0.199435 Printed all double excitations greater than 0.015023 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.0530 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9610 % Double Excitation Contribution (+/-): 0.0042 % / 1.0348 % ||T1||/||T2|| : 9.7594 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 25 | | 0.724145 | | 3 1 | 2 2 | 26 | | -0.578339 | | 3 1 | 3 2 | 27 | | -0.220539 | | 3 1 | 4 2 | 28 | | 0.255810 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 21 1 2 2 | 45 45 | (-) 2157 | 0.033676 | | 3 1 1 1 | 23 1 2 2 | 47 45 | (-) 2159 | 0.033996 | | 3 1 1 1 | 24 1 2 2 | 48 45 | (-) 2160 | -0.030940 | | 3 1 1 1 | 3 2 1 2 | 3 46 | (-) 2163 | 0.036968 | | 3 1 1 1 | 5 2 1 2 | 5 46 | (-) 2165 | 0.026613 | | 3 1 1 1 | 13 3 2 2 | 37 47 | (-) 2245 | -0.022632 | | 3 1 1 1 | 19 3 2 2 | 43 47 | (-) 2251 | -0.021496 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9896 Printed all single excitations greater than 0.198958 Printed all double excitations greater than 0.020386 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.1807 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1713 % Double Excitation Contribution (+/-): 0.0041 % / 0.8246 % ||T1||/||T2|| : 10.9393 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 2 2 | 26 | | -0.407936 | | 3 1 | 3 2 | 27 | | 0.879910 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 16 3 2 2 | 40 47 | (-) 2248 | 0.018670 | | 3 1 1 1 | 19 3 2 2 | 43 47 | (-) 2251 | -0.021286 | | 3 1 1 1 | 5 5 2 2 | 29 49 | (-) 2333 | 0.032216 | | 3 1 1 1 | 7 5 2 2 | 31 49 | (-) 2335 | 0.030381 | | 3 1 1 1 | 8 5 2 2 | 32 49 | (-) 2336 | -0.026777 | | 3 1 1 1 | 11 5 2 2 | 35 49 | (-) 2339 | 0.028972 | | 3 1 1 1 | 13 5 2 2 | 37 49 | (-) 2341 | 0.024998 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9724 Printed all single excitations greater than 0.199170 Printed all double excitations greater than 0.018207 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 4262 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 12 Start vector guessed from diagonal ... selected element no.*** Start vector guessed from diagonal ... selected element no.*** SYMMETRY CLASS NR. 4 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3104497023 8.4477661283 2 0.5713317570 15.5467279510 3 0.5931869683 16.1414385033 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -7.727352001025116 @@ 4 2 -7.466469946372505 @@ 4 3 -7.444614735047701 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.4478 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.5996 % Double Excitation Contribution : 4.4004 % ||T1||/||T2|| : 4.6611 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 2 | 12 | | 0.967607 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 3 1 2 | 1 47 | 3317 | -0.081152 | | 4 1 1 1 | 3 3 1 2 | 3 47 | 3319 | -0.076610 | | 4 1 1 1 | 4 3 1 2 | 4 47 | 3320 | 0.078438 | | 4 1 1 1 | 7 3 1 2 | 7 47 | 3323 | -0.078432 | | 4 1 1 1 | 9 3 1 2 | 9 47 | 3325 | -0.058662 | | 4 1 1 1 | 10 3 1 2 | 10 47 | 3326 | -0.043186 | | 4 1 1 1 | 2 3 2 2 | 13 47 | 3329 | 0.044930 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9840 Printed all single excitations greater than 0.195550 Printed all double excitations greater than 0.041954 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.5467 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.0546 % Double Excitation Contribution : 4.9454 % ||T1||/||T2|| : 4.3842 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 2 2 | 13 | | 0.798780 | | 4 1 | 3 2 | 14 | | 0.536072 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 2 2 2 | 26 26 | 1226 | -0.046163 | | 4 1 1 1 | 1 7 1 2 | 1 51 | 3405 | -0.062913 | | 4 1 1 1 | 3 7 1 2 | 3 51 | 3407 | -0.061702 | | 4 1 1 1 | 4 7 1 2 | 4 51 | 3408 | 0.058019 | | 4 1 1 1 | 7 7 1 2 | 7 51 | 3411 | -0.057867 | | 4 1 1 1 | 10 7 1 2 | 10 51 | 3414 | -0.044619 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9716 Printed all single excitations greater than 0.194992 Printed all double excitations greater than 0.044476 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.1414 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.6065 % Double Excitation Contribution : 4.3935 % ||T1||/||T2|| : 4.6649 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 2 2 | 13 | | 0.551111 | | 4 1 | 3 2 | 14 | | -0.803754 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 3 3 2 2 | 27 27 | 1275 | 0.045350 | | 4 1 1 1 | 1 7 1 2 | 1 51 | 3405 | -0.049676 | | 4 1 1 1 | 3 7 1 2 | 3 51 | 3407 | -0.047041 | | 4 1 1 1 | 7 7 1 2 | 7 51 | 3411 | -0.042751 | | 4 1 1 1 | 1 11 1 2 | 1 55 | 3493 | 0.048782 | | 4 1 1 1 | 3 11 1 2 | 3 55 | 3495 | 0.048473 | | 4 1 1 1 | 4 11 1 2 | 4 55 | 3496 | -0.051704 | | 4 1 1 1 | 7 11 1 2 | 7 55 | 3499 | 0.059830 | | 4 1 1 1 | 9 11 1 2 | 9 55 | 3501 | 0.042607 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9854 Printed all single excitations greater than 0.195557 Printed all double excitations greater than 0.041921 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 8502 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 12 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 0.3113265461 8.4716262598 2 0.5713774965 15.5479725875 3 0.5918822953 16.1059365432 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -7.726475157300947 @@ 4 2 -7.466424206820542 @@ 4 3 -7.445919408115843 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.4716 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1163 % Double Excitation Contribution (+/-): 0.0037 % / 0.8800 % ||T1||/||T2|| : 10.5905 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 2 | 12 | | 0.984237 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 3 1 2 | 1 47 | (-) 3317 | 0.036189 | | 4 1 1 1 | 2 3 1 2 | 2 47 | (-) 3318 | -0.019381 | | 4 1 1 1 | 3 3 1 2 | 3 47 | (-) 3319 | 0.035338 | | 4 1 1 1 | 4 3 1 2 | 4 47 | (-) 3320 | -0.033590 | | 4 1 1 1 | 7 3 1 2 | 7 47 | (-) 3323 | 0.038858 | | 4 1 1 1 | 9 3 1 2 | 9 47 | (-) 3325 | 0.028177 | | 4 1 1 1 | 10 3 1 2 | 10 47 | (-) 3326 | 0.022180 | | 4 1 1 1 | 2 3 2 2 | 13 47 | (-) 3329 | -0.022037 | | 4 1 1 1 | 4 3 2 2 | 15 47 | (-) 3331 | -0.021550 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9882 Printed all single excitations greater than 0.199114 Printed all double excitations greater than 0.018801 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.5480 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2051 % Double Excitation Contribution (+/-): 0.0044 % / 0.7906 % ||T1||/||T2|| : 11.1712 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 2 2 | 13 | | 0.740180 | | 4 1 | 3 2 | 14 | | 0.645488 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 7 1 2 | 1 51 | (-) 3405 | 0.026325 | | 4 1 1 1 | 3 7 1 2 | 3 51 | (-) 3407 | 0.025275 | | 4 1 1 1 | 4 7 1 2 | 4 51 | (-) 3408 | -0.024890 | | 4 1 1 1 | 7 7 1 2 | 7 51 | (-) 3411 | 0.025477 | | 4 1 1 1 | 9 7 1 2 | 9 51 | (-) 3413 | 0.018494 | | 4 1 1 1 | 7 11 1 2 | 7 55 | (-) 3499 | 0.019274 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9838 Printed all single excitations greater than 0.199203 Printed all double excitations greater than 0.017832 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.1059 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1909 % Double Excitation Contribution (+/-): 0.0044 % / 0.8047 % ||T1||/||T2|| : 11.0720 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 2 2 | 13 | | -0.654138 | | 4 1 | 3 2 | 14 | | 0.746893 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 7 1 2 | 1 51 | (-) 3405 | -0.025480 | | 4 1 1 1 | 3 7 1 2 | 3 51 | (-) 3407 | -0.024573 | | 4 1 1 1 | 4 7 1 2 | 4 51 | (-) 3408 | 0.023621 | | 4 1 1 1 | 7 7 1 2 | 7 51 | (-) 3411 | -0.024834 | | 4 1 1 1 | 1 11 1 2 | 1 55 | (-) 3493 | 0.023015 | | 4 1 1 1 | 3 11 1 2 | 3 55 | (-) 3495 | 0.022589 | | 4 1 1 1 | 4 11 1 2 | 4 55 | (-) 3496 | -0.020709 | | 4 1 1 1 | 7 11 1 2 | 7 55 | (-) 3499 | 0.023463 | | 4 1 1 1 | 9 11 1 2 | 9 55 | (-) 3501 | 0.018552 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9953 Printed all single excitations greater than 0.199189 Printed all double excitations greater than 0.017990 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 88 Number of t2 amplitudes : 6521 Total number of amplitudes in ccsd : 6609 Iter. 1: Coupled cluster RSTAR energy : -8.0378017033677640 Iter. 1: Coupled cluster CCSD energy : -8.0462379096050274 Iter. 2: Coupled cluster CCSD energy : -8.0494373381686621 Iter. 3: Coupled cluster CCSD energy : -8.0494348797088122 Iter. 4: Coupled cluster CCSD energy : -8.0494021298842515 Iter. 5: Coupled cluster CCSD energy : -8.0494286479170274 Iter. 6: Coupled cluster CCSD energy : -8.0494369507019545 Iter. 7: Coupled cluster CCSD energy : -8.0494355231011383 Iter. 8: Coupled cluster CCSD energy : -8.0494358878533490 Iter. 9: Coupled cluster CCSD energy : -8.0494359037021184 Iter. 10: Coupled cluster CCSD energy : -8.0494358907474091 Iter. 11: Coupled cluster CCSD energy : -8.0494358920991917 CCSD energy converged to within 0.10D-07 is -8.049435892099 Final 2-norm of the CC vector function: 1.15728992D-06 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -7.9788000933 Total RSTAR energy: -8.0378017034 Total CCSD energy: -8.0494358921 +--------------------------------------------+ ! 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: 6609 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 0.1429828928 3.8907624311 2 0.2301877293 6.2637267431 3 0.2481042619 6.7512603944 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -7.906452999313148 @@ 1 2 -7.819248162772364 @@ 1 3 -7.801331630208718 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.8908 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.4608 % Double Excitation Contribution : 8.5392 % ||T1||/||T2|| : 3.2727 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 45 | | 0.813817 | | 1 1 | 3 2 | 47 | | 0.435155 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 2 | 45 45 | 1035 | -0.082378 | | 1 1 1 1 | 3 1 2 2 | 47 45 | 1126 | -0.128800 | | 1 1 1 1 | 4 1 2 2 | 48 45 | 1173 | 0.084488 | | 1 1 1 1 | 7 1 2 2 | 51 45 | 1320 | -0.100751 | | 1 1 1 1 | 9 1 2 2 | 53 45 | 1423 | -0.064067 | | 1 1 1 1 | 10 1 2 2 | 54 45 | 1476 | -0.072498 | | 1 1 1 1 | 13 1 2 2 | 57 45 | 1641 | 0.062114 | | 1 1 1 1 | 15 1 2 2 | 59 45 | 1756 | 0.059470 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9535 Printed all single excitations greater than 0.191270 Printed all double excitations greater than 0.058444 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.2637 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.6402 % Double Excitation Contribution : 8.3598 % ||T1||/||T2|| : 3.3109 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 2 | 46 | | 0.900531 | | 1 1 | 6 2 | 50 | | -0.205922 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 46 45 | 1080 | -0.099147 | | 1 1 1 1 | 3 2 2 2 | 47 46 | 1127 | -0.095264 | | 1 1 1 1 | 4 2 2 2 | 48 46 | 1174 | 0.091588 | | 1 1 1 1 | 7 2 2 2 | 51 46 | 1321 | -0.123348 | | 1 1 1 1 | 9 2 2 2 | 53 46 | 1424 | -0.087528 | | 1 1 1 1 | 10 2 2 2 | 54 46 | 1477 | -0.063569 | | 1 1 1 1 | 13 2 2 2 | 57 46 | 1642 | 0.076469 | | 1 1 1 1 | 15 2 2 2 | 59 46 | 1757 | 0.068621 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9582 Printed all single excitations greater than 0.191458 Printed all double excitations greater than 0.057827 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 6.7513 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.6694 % Double Excitation Contribution : 7.3306 % ||T1||/||T2|| : 3.5555 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 45 | | -0.472445 | | 1 1 | 3 2 | 47 | | 0.793572 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 3 2 2 | 47 47 | 1128 | -0.082650 | | 1 1 1 1 | 4 3 2 2 | 48 47 | 1175 | 0.081083 | | 1 1 1 1 | 7 3 2 2 | 51 47 | 1322 | -0.111140 | | 1 1 1 1 | 9 3 2 2 | 53 47 | 1425 | -0.067509 | | 1 1 1 1 | 10 3 2 2 | 54 47 | 1478 | -0.067579 | | 1 1 1 1 | 13 3 2 2 | 57 47 | 1643 | 0.063608 | | 1 1 1 1 | 15 3 2 2 | 59 47 | 1758 | 0.058510 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9462 Printed all single excitations greater than 0.192530 Printed all double excitations greater than 0.054150 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 13130 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 0.1301428169 3.5413661941 2 0.2169370698 5.9031579560 3 0.2434861445 6.6255950281 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -7.919293075152495 @@ 1 2 -7.832498822288388 @@ 1 3 -7.805949747589458 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.5414 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7631 % Double Excitation Contribution (+/-): 0.0100 % / 1.2269 % ||T1||/||T2|| : 8.9358 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 45 | | 0.804039 | | 1 1 | 3 2 | 47 | | 0.494934 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 4 1 2 2 | 48 45 | (-) 1173 | 0.034079 | | 1 1 1 1 | 7 1 2 2 | 51 45 | (-) 1320 | -0.039783 | | 1 1 1 1 | 9 1 2 2 | 53 45 | (-) 1423 | -0.031877 | | 1 1 1 1 | 10 1 2 2 | 54 45 | (-) 1476 | -0.029509 | | 1 1 1 1 | 13 1 2 2 | 57 45 | (-) 1641 | 0.027956 | | 1 1 1 1 | 15 1 2 2 | 59 45 | (-) 1756 | 0.029660 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9475 Printed all single excitations greater than 0.198759 Printed all double excitations greater than 0.022243 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.9032 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4002 % Double Excitation Contribution (+/-): 0.0032 % / 1.5966 % ||T1||/||T2|| : 7.8426 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 2 | 46 | | 0.866242 | | 1 1 | 4 2 | 48 | | 0.235881 | | 1 1 | 7 2 | 51 | | -0.283497 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 46 45 | (-) 1080 | 0.044367 | | 1 1 1 1 | 3 2 2 2 | 47 46 | (-) 1127 | -0.040039 | | 1 1 1 1 | 4 2 2 2 | 48 46 | (-) 1174 | 0.035626 | | 1 1 1 1 | 7 2 2 2 | 51 46 | (-) 1321 | -0.048521 | | 1 1 1 1 | 9 2 2 2 | 53 46 | (-) 1424 | -0.038320 | | 1 1 1 1 | 10 2 2 2 | 54 46 | (-) 1477 | -0.029929 | | 1 1 1 1 | 13 2 2 2 | 57 46 | (-) 1642 | 0.035692 | | 1 1 1 1 | 15 2 2 2 | 59 46 | (-) 1757 | 0.032443 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9478 Printed all single excitations greater than 0.198394 Printed all double excitations greater than 0.025297 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 6.6256 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9726 % Double Excitation Contribution (+/-): 0.0053 % / 2.0221 % ||T1||/||T2|| : 6.9516 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 45 | | -0.564210 | | 1 1 | 2 2 | 46 | | 0.200151 | | 1 1 | 3 2 | 47 | | 0.709218 | | 1 1 | 6 2 | 50 | | -0.265065 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 2 2 | 47 45 | (-) 1126 | 0.066051 | | 1 1 1 1 | 4 1 2 2 | 48 45 | (-) 1173 | -0.033904 | | 1 1 1 1 | 7 1 2 2 | 51 45 | (-) 1320 | 0.045283 | | 1 1 1 1 | 4 3 2 2 | 48 47 | (-) 1175 | 0.029541 | | 1 1 1 1 | 7 3 2 2 | 51 47 | (-) 1322 | -0.035453 | | 1 1 1 1 | 9 3 2 2 | 53 47 | (-) 1425 | -0.030248 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9707 Printed all single excitations greater than 0.197962 Printed all double excitations greater than 0.028477 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 5328 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 0.1794844706 4.8840208902 2 0.2598835341 7.0717906957 3 0.3047928217 8.2938345757 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -7.869951421464568 @@ 2 2 -7.789552358019410 @@ 2 3 -7.744643070401310 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.8840 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.0842 % Double Excitation Contribution : 8.9158 % ||T1||/||T2|| : 3.1963 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 25 | | 0.732874 | | 2 1 | 2 2 | 26 | | 0.553249 | | 2 1 | 3 2 | 27 | | 0.203109 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 21 1 2 2 | 45 45 | 2157 | -0.078752 | | 2 1 1 1 | 23 1 2 2 | 47 45 | 2159 | -0.080598 | | 2 1 1 1 | 24 1 2 2 | 48 45 | 2160 | 0.076727 | | 2 1 1 1 | 3 2 1 2 | 3 46 | 2163 | -0.091780 | | 2 1 1 1 | 5 2 1 2 | 5 46 | 2165 | -0.064500 | | 2 1 1 1 | 6 2 1 2 | 6 46 | 2166 | -0.061067 | | 2 1 1 1 | 9 2 1 2 | 9 46 | 2169 | 0.060481 | | 2 1 1 1 | 13 3 2 2 | 37 47 | 2245 | -0.063950 | | 2 1 1 1 | 15 3 2 2 | 39 47 | 2247 | -0.064013 | | 2 1 1 1 | 16 3 2 2 | 40 47 | 2248 | 0.062220 | | 2 1 1 1 | 19 3 2 2 | 43 47 | 2251 | -0.065261 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9692 Printed all single excitations greater than 0.190876 Printed all double excitations greater than 0.059719 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.0718 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.8222 % Double Excitation Contribution : 8.1778 % ||T1||/||T2|| : 3.3509 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 25 | | -0.604929 | | 2 1 | 2 2 | 26 | | 0.692714 | | 2 1 | 4 2 | 28 | | -0.252062 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 21 1 2 2 | 45 45 | 2157 | 0.060094 | | 2 1 1 1 | 23 1 2 2 | 47 45 | 2159 | 0.061684 | | 2 1 1 1 | 24 1 2 2 | 48 45 | 2160 | -0.058528 | | 2 1 1 1 | 3 2 1 2 | 3 46 | 2163 | 0.081554 | | 2 1 1 1 | 5 2 1 2 | 5 46 | 2165 | 0.060570 | | 2 1 1 1 | 13 3 2 2 | 37 47 | 2245 | -0.071721 | | 2 1 1 1 | 15 3 2 2 | 39 47 | 2247 | -0.076439 | | 2 1 1 1 | 16 3 2 2 | 40 47 | 2248 | 0.070438 | | 2 1 1 1 | 19 3 2 2 | 43 47 | 2251 | -0.082701 | | 2 1 1 1 | 21 3 2 2 | 45 47 | 2253 | -0.057923 | | 2 1 1 1 | 22 3 2 2 | 46 47 | 2254 | -0.061114 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9800 Printed all single excitations greater than 0.191648 Printed all double excitations greater than 0.057194 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.2938 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.6329 % Double Excitation Contribution : 8.3671 % ||T1||/||T2|| : 3.3093 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 3 2 | 27 | | 0.922417 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 5 2 2 | 29 49 | 2333 | -0.087486 | | 2 1 1 1 | 7 5 2 2 | 31 49 | 2335 | -0.094294 | | 2 1 1 1 | 8 5 2 2 | 32 49 | 2336 | 0.092494 | | 2 1 1 1 | 11 5 2 2 | 35 49 | 2339 | -0.127512 | | 2 1 1 1 | 13 5 2 2 | 37 49 | 2341 | -0.087599 | | 2 1 1 1 | 14 5 2 2 | 38 49 | 2342 | -0.065755 | | 2 1 1 1 | 17 5 2 2 | 41 49 | 2345 | 0.082809 | | 2 1 1 1 | 19 5 2 2 | 43 49 | 2347 | 0.075226 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9575 Printed all single excitations greater than 0.191450 Printed all double excitations greater than 0.057852 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 10608 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 0.1636147813 4.4521846769 2 0.2541395343 6.9154885119 3 0.2939442670 7.9986303860 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -7.885821110778646 @@ 2 2 -7.795296357757459 @@ 2 3 -7.755491625086267 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.4522 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4163 % Double Excitation Contribution (+/-): 0.0076 % / 1.5762 % ||T1||/||T2|| : 7.8830 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 25 | | 0.673427 | | 2 1 | 2 2 | 26 | | 0.604337 | | 2 1 | 3 2 | 27 | | 0.312312 | | 2 1 | 4 2 | 28 | | -0.221000 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 21 1 2 2 | 45 45 | (-) 2157 | 0.031218 | | 2 1 1 1 | 23 1 2 2 | 47 45 | (-) 2159 | 0.032623 | | 2 1 1 1 | 24 1 2 2 | 48 45 | (-) 2160 | -0.030594 | | 2 1 1 1 | 3 2 1 2 | 3 46 | (-) 2163 | 0.038840 | | 2 1 1 1 | 5 2 1 2 | 5 46 | (-) 2165 | 0.027754 | | 2 1 1 1 | 9 2 1 2 | 9 46 | (-) 2169 | -0.025450 | | 2 1 1 1 | 13 3 2 2 | 37 47 | (-) 2245 | 0.025736 | | 2 1 1 1 | 15 3 2 2 | 39 47 | (-) 2247 | 0.026877 | | 2 1 1 1 | 16 3 2 2 | 40 47 | (-) 2248 | -0.025294 | | 2 1 1 1 | 19 3 2 2 | 43 47 | (-) 2251 | 0.030491 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9869 Printed all single excitations greater than 0.198410 Printed all double excitations greater than 0.025169 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.9155 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0020 % Double Excitation Contribution (+/-): 0.0051 % / 1.9929 % ||T1||/||T2|| : 7.0036 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 25 | | 0.715621 | | 2 1 | 2 2 | 26 | | -0.584860 | | 2 1 | 3 2 | 27 | | -0.204005 | | 2 1 | 4 2 | 28 | | 0.262193 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 21 1 2 2 | 45 45 | (-) 2157 | 0.036823 | | 2 1 1 1 | 23 1 2 2 | 47 45 | (-) 2159 | 0.039501 | | 2 1 1 1 | 24 1 2 2 | 48 45 | (-) 2160 | -0.036433 | | 2 1 1 1 | 3 2 1 2 | 3 46 | (-) 2163 | 0.048740 | | 2 1 1 1 | 5 2 1 2 | 5 46 | (-) 2165 | 0.035858 | | 2 1 1 1 | 9 2 1 2 | 9 46 | (-) 2169 | -0.032543 | | 2 1 1 1 | 11 2 1 2 | 11 46 | (-) 2171 | -0.029396 | | 2 1 1 1 | 13 3 2 2 | 37 47 | (-) 2245 | -0.028457 | | 2 1 1 1 | 19 3 2 2 | 43 47 | (-) 2251 | -0.032936 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9881 Printed all single excitations greater than 0.197992 Printed all double excitations greater than 0.028270 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.9986 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0757 % Double Excitation Contribution (+/-): 0.0046 % / 1.9196 % ||T1||/||T2|| : 7.1392 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 2 2 | 26 | | -0.379139 | | 2 1 | 3 2 | 27 | | 0.886044 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 19 3 2 2 | 43 47 | (-) 2251 | -0.028066 | | 2 1 1 1 | 5 5 2 2 | 29 49 | (-) 2333 | 0.044790 | | 2 1 1 1 | 7 5 2 2 | 31 49 | (-) 2335 | 0.045108 | | 2 1 1 1 | 8 5 2 2 | 32 49 | (-) 2336 | -0.039134 | | 2 1 1 1 | 11 5 2 2 | 35 49 | (-) 2339 | 0.048722 | | 2 1 1 1 | 13 5 2 2 | 37 49 | (-) 2341 | 0.037962 | | 2 1 1 1 | 14 5 2 2 | 38 49 | (-) 2342 | 0.031449 | | 2 1 1 1 | 17 5 2 2 | 41 49 | (-) 2345 | -0.033011 | | 2 1 1 1 | 19 5 2 2 | 43 49 | (-) 2347 | -0.030601 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9706 Printed all single excitations greater than 0.198066 Printed all double excitations greater than 0.027744 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 5328 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 0.1794844706 4.8840208902 2 0.2598835341 7.0717906957 3 0.3047928217 8.2938345757 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -7.869951421464571 @@ 3 2 -7.789552358019411 @@ 3 3 -7.744643070401281 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.8840 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.0842 % Double Excitation Contribution : 8.9158 % ||T1||/||T2|| : 3.1963 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 25 | | 0.732874 | | 3 1 | 2 2 | 26 | | 0.553249 | | 3 1 | 3 2 | 27 | | 0.203109 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 21 1 2 2 | 45 45 | 2157 | -0.078752 | | 3 1 1 1 | 23 1 2 2 | 47 45 | 2159 | -0.080598 | | 3 1 1 1 | 24 1 2 2 | 48 45 | 2160 | 0.076727 | | 3 1 1 1 | 3 2 1 2 | 3 46 | 2163 | -0.091780 | | 3 1 1 1 | 5 2 1 2 | 5 46 | 2165 | -0.064500 | | 3 1 1 1 | 6 2 1 2 | 6 46 | 2166 | -0.061067 | | 3 1 1 1 | 9 2 1 2 | 9 46 | 2169 | 0.060481 | | 3 1 1 1 | 13 3 2 2 | 37 47 | 2245 | -0.063950 | | 3 1 1 1 | 15 3 2 2 | 39 47 | 2247 | -0.064013 | | 3 1 1 1 | 16 3 2 2 | 40 47 | 2248 | 0.062220 | | 3 1 1 1 | 19 3 2 2 | 43 47 | 2251 | -0.065261 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9692 Printed all single excitations greater than 0.190876 Printed all double excitations greater than 0.059719 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.0718 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.8222 % Double Excitation Contribution : 8.1778 % ||T1||/||T2|| : 3.3509 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 25 | | -0.604929 | | 3 1 | 2 2 | 26 | | 0.692714 | | 3 1 | 4 2 | 28 | | -0.252062 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 21 1 2 2 | 45 45 | 2157 | 0.060094 | | 3 1 1 1 | 23 1 2 2 | 47 45 | 2159 | 0.061684 | | 3 1 1 1 | 24 1 2 2 | 48 45 | 2160 | -0.058528 | | 3 1 1 1 | 3 2 1 2 | 3 46 | 2163 | 0.081554 | | 3 1 1 1 | 5 2 1 2 | 5 46 | 2165 | 0.060570 | | 3 1 1 1 | 13 3 2 2 | 37 47 | 2245 | -0.071721 | | 3 1 1 1 | 15 3 2 2 | 39 47 | 2247 | -0.076439 | | 3 1 1 1 | 16 3 2 2 | 40 47 | 2248 | 0.070438 | | 3 1 1 1 | 19 3 2 2 | 43 47 | 2251 | -0.082701 | | 3 1 1 1 | 21 3 2 2 | 45 47 | 2253 | -0.057923 | | 3 1 1 1 | 22 3 2 2 | 46 47 | 2254 | -0.061114 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9800 Printed all single excitations greater than 0.191648 Printed all double excitations greater than 0.057194 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.2938 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.6329 % Double Excitation Contribution : 8.3671 % ||T1||/||T2|| : 3.3093 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 3 2 | 27 | | 0.922417 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 5 2 2 | 29 49 | 2333 | -0.087486 | | 3 1 1 1 | 7 5 2 2 | 31 49 | 2335 | -0.094294 | | 3 1 1 1 | 8 5 2 2 | 32 49 | 2336 | 0.092494 | | 3 1 1 1 | 11 5 2 2 | 35 49 | 2339 | -0.127512 | | 3 1 1 1 | 13 5 2 2 | 37 49 | 2341 | -0.087599 | | 3 1 1 1 | 14 5 2 2 | 38 49 | 2342 | -0.065755 | | 3 1 1 1 | 17 5 2 2 | 41 49 | 2345 | 0.082809 | | 3 1 1 1 | 19 5 2 2 | 43 49 | 2347 | 0.075226 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9575 Printed all single excitations greater than 0.191450 Printed all double excitations greater than 0.057852 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 10608 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 0.1636147813 4.4521846769 2 0.2541395343 6.9154885119 3 0.2939442670 7.9986303860 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -7.885821110778644 @@ 3 2 -7.795296357757460 @@ 3 3 -7.755491625086245 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.4522 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4163 % Double Excitation Contribution (+/-): 0.0076 % / 1.5762 % ||T1||/||T2|| : 7.8830 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 25 | | 0.673427 | | 3 1 | 2 2 | 26 | | 0.604337 | | 3 1 | 3 2 | 27 | | 0.312312 | | 3 1 | 4 2 | 28 | | -0.221000 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 21 1 2 2 | 45 45 | (-) 2157 | 0.031218 | | 3 1 1 1 | 23 1 2 2 | 47 45 | (-) 2159 | 0.032623 | | 3 1 1 1 | 24 1 2 2 | 48 45 | (-) 2160 | -0.030594 | | 3 1 1 1 | 3 2 1 2 | 3 46 | (-) 2163 | 0.038840 | | 3 1 1 1 | 5 2 1 2 | 5 46 | (-) 2165 | 0.027754 | | 3 1 1 1 | 9 2 1 2 | 9 46 | (-) 2169 | -0.025450 | | 3 1 1 1 | 13 3 2 2 | 37 47 | (-) 2245 | 0.025736 | | 3 1 1 1 | 15 3 2 2 | 39 47 | (-) 2247 | 0.026877 | | 3 1 1 1 | 16 3 2 2 | 40 47 | (-) 2248 | -0.025294 | | 3 1 1 1 | 19 3 2 2 | 43 47 | (-) 2251 | 0.030491 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9869 Printed all single excitations greater than 0.198410 Printed all double excitations greater than 0.025169 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.9155 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0020 % Double Excitation Contribution (+/-): 0.0051 % / 1.9929 % ||T1||/||T2|| : 7.0036 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 25 | | 0.715621 | | 3 1 | 2 2 | 26 | | -0.584860 | | 3 1 | 3 2 | 27 | | -0.204005 | | 3 1 | 4 2 | 28 | | 0.262193 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 21 1 2 2 | 45 45 | (-) 2157 | 0.036823 | | 3 1 1 1 | 23 1 2 2 | 47 45 | (-) 2159 | 0.039501 | | 3 1 1 1 | 24 1 2 2 | 48 45 | (-) 2160 | -0.036433 | | 3 1 1 1 | 3 2 1 2 | 3 46 | (-) 2163 | 0.048740 | | 3 1 1 1 | 5 2 1 2 | 5 46 | (-) 2165 | 0.035858 | | 3 1 1 1 | 9 2 1 2 | 9 46 | (-) 2169 | -0.032543 | | 3 1 1 1 | 11 2 1 2 | 11 46 | (-) 2171 | -0.029396 | | 3 1 1 1 | 13 3 2 2 | 37 47 | (-) 2245 | -0.028457 | | 3 1 1 1 | 19 3 2 2 | 43 47 | (-) 2251 | -0.032936 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9881 Printed all single excitations greater than 0.197992 Printed all double excitations greater than 0.028270 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.9986 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0757 % Double Excitation Contribution (+/-): 0.0046 % / 1.9196 % ||T1||/||T2|| : 7.1392 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 2 2 | 26 | | -0.379139 | | 3 1 | 3 2 | 27 | | 0.886044 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 19 3 2 2 | 43 47 | (-) 2251 | -0.028066 | | 3 1 1 1 | 5 5 2 2 | 29 49 | (-) 2333 | 0.044790 | | 3 1 1 1 | 7 5 2 2 | 31 49 | (-) 2335 | 0.045108 | | 3 1 1 1 | 8 5 2 2 | 32 49 | (-) 2336 | -0.039134 | | 3 1 1 1 | 11 5 2 2 | 35 49 | (-) 2339 | 0.048722 | | 3 1 1 1 | 13 5 2 2 | 37 49 | (-) 2341 | 0.037962 | | 3 1 1 1 | 14 5 2 2 | 38 49 | (-) 2342 | 0.031449 | | 3 1 1 1 | 17 5 2 2 | 41 49 | (-) 2345 | -0.033011 | | 3 1 1 1 | 19 5 2 2 | 43 49 | (-) 2347 | -0.030601 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9706 Printed all single excitations greater than 0.198066 Printed all double excitations greater than 0.027744 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 4262 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 0.3035859434 8.2609937464 2 0.5527679552 15.0415812069 3 0.5793455157 15.7647934177 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -7.745849948706626 @@ 4 2 -7.496667936937089 @@ 4 3 -7.470090376412136 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.2610 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.6175 % Double Excitation Contribution : 8.3825 % ||T1||/||T2|| : 3.3060 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 2 | 12 | | 0.946639 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 3 1 2 | 1 47 | 3317 | -0.096456 | | 4 1 1 1 | 3 3 1 2 | 3 47 | 3319 | -0.099907 | | 4 1 1 1 | 4 3 1 2 | 4 47 | 3320 | 0.095143 | | 4 1 1 1 | 7 3 1 2 | 7 47 | 3323 | -0.117802 | | 4 1 1 1 | 9 3 1 2 | 9 47 | 3325 | -0.084071 | | 4 1 1 1 | 10 3 1 2 | 10 47 | 3326 | -0.074759 | | 4 1 1 1 | 2 3 2 2 | 13 47 | 3329 | 0.078018 | | 4 1 1 1 | 4 3 2 2 | 15 47 | 3331 | 0.073846 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9811 Printed all single excitations greater than 0.191434 Printed all double excitations greater than 0.057905 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.0416 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 68.1620 % Double Excitation Contribution : 31.8380 % ||T1||/||T2|| : 1.4632 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 2 2 | 13 | | 0.510862 | | 4 1 | 3 2 | 14 | | 0.628242 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 2 2 | 26 25 | 1178 | -0.140598 | | 3 2 1 1 | 3 1 2 2 | 27 25 | 1179 | -0.113994 | | 3 2 1 1 | 1 2 2 2 | 25 26 | 1225 | -0.140597 | | 3 2 1 1 | 2 2 2 2 | 26 26 | 1226 | -0.175018 | | 3 2 1 1 | 3 2 2 2 | 27 26 | 1227 | -0.151363 | | 3 2 1 1 | 1 3 2 2 | 25 27 | 1273 | -0.113994 | | 3 2 1 1 | 2 3 2 2 | 26 27 | 1274 | -0.151363 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.8931 Printed all single excitations greater than 0.165121 Printed all double excitations greater than 0.112850 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.7648 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 81.6738 % Double Excitation Contribution : 18.3262 % ||T1||/||T2|| : 2.1111 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 2 2 | 13 | | 0.802581 | | 4 1 | 3 2 | 14 | | -0.410721 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 2 2 | 25 25 | 1177 | 0.087590 | | 3 2 1 1 | 2 1 2 2 | 26 25 | 1178 | 0.095765 | | 3 2 1 1 | 3 1 2 2 | 27 25 | 1179 | 0.091324 | | 3 2 1 1 | 1 2 2 2 | 25 26 | 1225 | 0.095765 | | 3 2 1 1 | 2 2 2 2 | 26 26 | 1226 | 0.086975 | | 3 2 1 1 | 3 2 2 2 | 27 26 | 1227 | 0.095510 | | 3 2 1 1 | 1 3 2 2 | 25 27 | 1273 | 0.091324 | | 3 2 1 1 | 2 3 2 2 | 26 27 | 1274 | 0.095510 | | 3 2 1 1 | 3 3 2 2 | 27 27 | 1275 | 0.094655 | | 4 1 1 1 | 1 7 1 2 | 1 51 | 3405 | -0.090133 | | 4 1 1 1 | 3 7 1 2 | 3 51 | 3407 | -0.092122 | | 4 1 1 1 | 4 7 1 2 | 4 51 | 3408 | 0.087793 | | 4 1 1 1 | 7 7 1 2 | 7 51 | 3411 | -0.099137 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9615 Printed all single excitations greater than 0.180747 Printed all double excitations greater than 0.085618 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 8502 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 0.3033862692 8.2555603345 2 0.5631399044 15.3238163023 3 0.5833770108 15.8744959811 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -7.746049622925875 @@ 4 2 -7.486295987710140 @@ 4 3 -7.466058881264051 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.2556 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9177 % Double Excitation Contribution (+/-): 0.0042 % / 2.0781 % ||T1||/||T2|| : 6.8573 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 2 | 12 | | 0.977924 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 3 1 2 | 1 47 | (-) 3317 | 0.049019 | | 4 1 1 1 | 3 3 1 2 | 3 47 | (-) 3319 | 0.050972 | | 4 1 1 1 | 4 3 1 2 | 4 47 | (-) 3320 | -0.047911 | | 4 1 1 1 | 7 3 1 2 | 7 47 | (-) 3323 | 0.060390 | | 4 1 1 1 | 9 3 1 2 | 9 47 | (-) 3325 | 0.043036 | | 4 1 1 1 | 10 3 1 2 | 10 47 | (-) 3326 | 0.038634 | | 4 1 1 1 | 2 3 2 2 | 13 47 | (-) 3329 | -0.039928 | | 4 1 1 1 | 4 3 2 2 | 15 47 | (-) 3331 | -0.038055 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9867 Printed all single excitations greater than 0.197907 Printed all double excitations greater than 0.028861 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.3238 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9764 % Double Excitation Contribution (+/-): 0.0054 % / 2.0182 % ||T1||/||T2|| : 6.9582 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 2 2 | 13 | | 0.751816 | | 4 1 | 3 2 | 14 | | 0.621516 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 7 1 2 | 1 51 | (-) 3405 | 0.037644 | | 4 1 1 1 | 3 7 1 2 | 3 51 | (-) 3407 | 0.038703 | | 4 1 1 1 | 4 7 1 2 | 4 51 | (-) 3408 | -0.037019 | | 4 1 1 1 | 7 7 1 2 | 7 51 | (-) 3411 | 0.043183 | | 4 1 1 1 | 9 7 1 2 | 9 51 | (-) 3413 | 0.029855 | | 4 1 1 1 | 10 7 1 2 | 10 51 | (-) 3414 | 0.031203 | | 4 1 1 1 | 1 11 1 2 | 1 55 | (-) 3493 | 0.029719 | | 4 1 1 1 | 3 11 1 2 | 3 55 | (-) 3495 | 0.030218 | | 4 1 1 1 | 7 11 1 2 | 7 55 | (-) 3499 | 0.033902 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9811 Printed all single excitations greater than 0.197966 Printed all double excitations greater than 0.028451 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.8745 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9251 % Double Excitation Contribution (+/-): 0.0051 % / 2.0698 % ||T1||/||T2|| : 6.8698 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 2 2 | 13 | | -0.628684 | | 4 1 | 3 2 | 14 | | 0.759926 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 7 1 2 | 1 51 | (-) 3405 | -0.032062 | | 4 1 1 1 | 3 7 1 2 | 3 51 | (-) 3407 | -0.033160 | | 4 1 1 1 | 4 7 1 2 | 4 51 | (-) 3408 | 0.031923 | | 4 1 1 1 | 7 7 1 2 | 7 51 | (-) 3411 | -0.037925 | | 4 1 1 1 | 1 11 1 2 | 1 55 | (-) 3493 | 0.036253 | | 4 1 1 1 | 3 11 1 2 | 3 55 | (-) 3495 | 0.037493 | | 4 1 1 1 | 4 11 1 2 | 4 55 | (-) 3496 | -0.034322 | | 4 1 1 1 | 7 11 1 2 | 7 55 | (-) 3499 | 0.044007 | | 4 1 1 1 | 9 11 1 2 | 9 55 | (-) 3501 | 0.031620 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9920 Printed all single excitations greater than 0.197914 Printed all double excitations greater than 0.028809 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 88 Number of t2 amplitudes : 6521 Total number of amplitudes in ccsd : 6609 Iter. 1: Coupled cluster RSTAR energy : -8.0494358920991917 Iter. 1: Coupled cluster CC3 energy : -8.0495530870915122 Iter. 2: Coupled cluster CC3 energy : -8.0495727059915705 Iter. 3: Coupled cluster CC3 energy : -8.0495800191728115 Iter. 4: Coupled cluster CC3 energy : -8.0495815859067843 Iter. 5: Coupled cluster CC3 energy : -8.0495815907581516 CC3 energy converged to within 0.10D-07 is -8.049581590758 Final 2-norm of the CC vector function: 1.00579259D-05 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -7.9788000933 Total RSTAR energy: -8.0494358921 Total CC3 energy: -8.0495815908 +--------------------------------------------+ ! 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: 6609 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= 0.248104 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1426889326 3.8827633676 2 0.2301298148 6.2621508080 3 0.2480137979 6.7487987437 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -7.906892658154810 @@ 1 2 -7.819451775983424 @@ 1 3 -7.801567792871306 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.8828 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.2616 % Double Excitation Contribution : 8.7384 % ||T1||/||T2|| : 3.2317 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 45 | | 0.812406 | | 1 1 | 3 2 | 47 | | 0.435328 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 2 | 45 45 | 1035 | -0.083541 | | 1 1 1 1 | 3 1 2 2 | 47 45 | 1126 | -0.130794 | | 1 1 1 1 | 4 1 2 2 | 48 45 | 1173 | 0.085226 | | 1 1 1 1 | 7 1 2 2 | 51 45 | 1320 | -0.101827 | | 1 1 1 1 | 9 1 2 2 | 53 45 | 1423 | -0.064099 | | 1 1 1 1 | 10 1 2 2 | 54 45 | 1476 | -0.073433 | | 1 1 1 1 | 13 1 2 2 | 57 45 | 1641 | 0.062578 | | 1 1 1 1 | 15 1 2 2 | 59 45 | 1756 | 0.059466 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9530 Printed all single excitations greater than 0.191062 Printed all double excitations greater than 0.059122 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.2622 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.5389 % Double Excitation Contribution : 8.4611 % ||T1||/||T2|| : 3.2892 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 2 | 46 | | 0.899923 | | 1 1 | 6 2 | 50 | | -0.205994 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 46 45 | 1080 | -0.100204 | | 1 1 1 1 | 3 2 2 2 | 47 46 | 1127 | -0.096256 | | 1 1 1 1 | 4 2 2 2 | 48 46 | 1174 | 0.092121 | | 1 1 1 1 | 7 2 2 2 | 51 46 | 1321 | -0.124084 | | 1 1 1 1 | 9 2 2 2 | 53 46 | 1424 | -0.087747 | | 1 1 1 1 | 10 2 2 2 | 54 46 | 1477 | -0.064088 | | 1 1 1 1 | 13 2 2 2 | 57 46 | 1642 | 0.076802 | | 1 1 1 1 | 15 2 2 2 | 59 46 | 1757 | 0.068674 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9581 Printed all single excitations greater than 0.191352 Printed all double excitations greater than 0.058176 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 6.7488 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.5593 % Double Excitation Contribution : 7.4407 % ||T1||/||T2|| : 3.5270 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 45 | | -0.473443 | | 1 1 | 3 2 | 47 | | 0.792222 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 3 2 2 | 47 47 | 1128 | -0.083660 | | 1 1 1 1 | 4 3 2 2 | 48 47 | 1175 | 0.081695 | | 1 1 1 1 | 7 3 2 2 | 51 47 | 1322 | -0.112137 | | 1 1 1 1 | 9 3 2 2 | 53 47 | 1425 | -0.067588 | | 1 1 1 1 | 10 3 2 2 | 54 47 | 1478 | -0.068340 | | 1 1 1 1 | 13 3 2 2 | 57 47 | 1643 | 0.064005 | | 1 1 1 1 | 15 3 2 2 | 59 47 | 1758 | 0.058512 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9459 Printed all single excitations greater than 0.192416 Printed all double excitations greater than 0.054555 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= 0.248014 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.142689 3.882764 2 0.230130 6.262151 3 0.248014 6.748799 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 -7.801567791037140 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.8828 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.2616 % Double Excitation Contribution : 8.7384 % ||T1||/||T2|| : 3.2317 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 45 | | 0.812406 | | 1 1 | 3 2 | 47 | | 0.435328 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 2 | 45 45 | 1035 | -0.083541 | | 1 1 1 1 | 3 1 2 2 | 47 45 | 1126 | -0.130794 | | 1 1 1 1 | 4 1 2 2 | 48 45 | 1173 | 0.085226 | | 1 1 1 1 | 7 1 2 2 | 51 45 | 1320 | -0.101827 | | 1 1 1 1 | 9 1 2 2 | 53 45 | 1423 | -0.064099 | | 1 1 1 1 | 10 1 2 2 | 54 45 | 1476 | -0.073433 | | 1 1 1 1 | 13 1 2 2 | 57 45 | 1641 | 0.062578 | | 1 1 1 1 | 15 1 2 2 | 59 45 | 1756 | 0.059466 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9530 Printed all single excitations greater than 0.191062 Printed all double excitations greater than 0.059122 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.2622 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.5389 % Double Excitation Contribution : 8.4611 % ||T1||/||T2|| : 3.2892 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 2 | 46 | | 0.899923 | | 1 1 | 6 2 | 50 | | -0.205994 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 46 45 | 1080 | -0.100204 | | 1 1 1 1 | 3 2 2 2 | 47 46 | 1127 | -0.096256 | | 1 1 1 1 | 4 2 2 2 | 48 46 | 1174 | 0.092121 | | 1 1 1 1 | 7 2 2 2 | 51 46 | 1321 | -0.124084 | | 1 1 1 1 | 9 2 2 2 | 53 46 | 1424 | -0.087747 | | 1 1 1 1 | 10 2 2 2 | 54 46 | 1477 | -0.064088 | | 1 1 1 1 | 13 2 2 2 | 57 46 | 1642 | 0.076802 | | 1 1 1 1 | 15 2 2 2 | 59 46 | 1757 | 0.068674 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9581 Printed all single excitations greater than 0.191352 Printed all double excitations greater than 0.058176 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 6.7488 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.5593 % Double Excitation Contribution : 7.4407 % ||T1||/||T2|| : 3.5270 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 45 | | -0.473443 | | 1 1 | 3 2 | 47 | | 0.792222 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 3 2 2 | 47 47 | 1128 | -0.083660 | | 1 1 1 1 | 4 3 2 2 | 48 47 | 1175 | 0.081695 | | 1 1 1 1 | 7 3 2 2 | 51 47 | 1322 | -0.112137 | | 1 1 1 1 | 9 3 2 2 | 53 47 | 1425 | -0.067588 | | 1 1 1 1 | 10 3 2 2 | 54 47 | 1478 | -0.068340 | | 1 1 1 1 | 13 3 2 2 | 57 47 | 1643 | 0.064005 | | 1 1 1 1 | 15 3 2 2 | 59 47 | 1758 | 0.058512 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9459 Printed all single excitations greater than 0.192416 Printed all double excitations greater than 0.054555 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= 0.230130 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.142690 3.882792 2 0.230130 6.262162 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 -7.819451368263803 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.8828 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.2616 % Double Excitation Contribution : 8.7384 % ||T1||/||T2|| : 3.2317 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 45 | | 0.812406 | | 1 1 | 3 2 | 47 | | 0.435328 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 2 | 45 45 | 1035 | -0.083541 | | 1 1 1 1 | 3 1 2 2 | 47 45 | 1126 | -0.130794 | | 1 1 1 1 | 4 1 2 2 | 48 45 | 1173 | 0.085226 | | 1 1 1 1 | 7 1 2 2 | 51 45 | 1320 | -0.101827 | | 1 1 1 1 | 9 1 2 2 | 53 45 | 1423 | -0.064099 | | 1 1 1 1 | 10 1 2 2 | 54 45 | 1476 | -0.073433 | | 1 1 1 1 | 13 1 2 2 | 57 45 | 1641 | 0.062578 | | 1 1 1 1 | 15 1 2 2 | 59 45 | 1756 | 0.059466 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9530 Printed all single excitations greater than 0.191062 Printed all double excitations greater than 0.059122 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.2622 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.5389 % Double Excitation Contribution : 8.4611 % ||T1||/||T2|| : 3.2892 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 2 | 46 | | 0.899923 | | 1 1 | 6 2 | 50 | | -0.205994 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 46 45 | 1080 | -0.100204 | | 1 1 1 1 | 3 2 2 2 | 47 46 | 1127 | -0.096256 | | 1 1 1 1 | 4 2 2 2 | 48 46 | 1174 | 0.092121 | | 1 1 1 1 | 7 2 2 2 | 51 46 | 1321 | -0.124084 | | 1 1 1 1 | 9 2 2 2 | 53 46 | 1424 | -0.087747 | | 1 1 1 1 | 10 2 2 2 | 54 46 | 1477 | -0.064088 | | 1 1 1 1 | 13 2 2 2 | 57 46 | 1642 | 0.076802 | | 1 1 1 1 | 15 2 2 2 | 59 46 | 1757 | 0.068674 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9581 Printed all single excitations greater than 0.191352 Printed all double excitations greater than 0.058176 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.142690 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.142695 3.882930 Converged root to diff. -0.000005 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -7.906886522358878 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.8829 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.2616 % Double Excitation Contribution : 8.7384 % ||T1||/||T2|| : 3.2317 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 45 | | 0.812406 | | 1 1 | 3 2 | 47 | | 0.435328 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 2 | 45 45 | 1035 | -0.083541 | | 1 1 1 1 | 3 1 2 2 | 47 45 | 1126 | -0.130794 | | 1 1 1 1 | 4 1 2 2 | 48 45 | 1173 | 0.085226 | | 1 1 1 1 | 7 1 2 2 | 51 45 | 1320 | -0.101827 | | 1 1 1 1 | 9 1 2 2 | 53 45 | 1423 | -0.064099 | | 1 1 1 1 | 10 1 2 2 | 54 45 | 1476 | -0.073433 | | 1 1 1 1 | 13 1 2 2 | 57 45 | 1641 | 0.062578 | | 1 1 1 1 | 15 1 2 2 | 59 45 | 1756 | 0.059466 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9530 Printed all single excitations greater than 0.191062 Printed all double excitations greater than 0.059122 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 13130 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= 0.243486 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1301257553 3.5409019241 2 0.2169334175 5.9030585704 3 0.2434432046 6.6244265738 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -7.919455835421632 @@ 1 2 -7.832648173302075 @@ 1 3 -7.806138386153544 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.5409 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7391 % Double Excitation Contribution (+/-): 0.0104 % / 1.2505 % ||T1||/||T2|| : 8.8491 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 45 | | 0.803914 | | 1 1 | 3 2 | 47 | | 0.494929 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 4 1 2 2 | 48 45 | (-) 1173 | 0.034484 | | 1 1 1 1 | 7 1 2 2 | 51 45 | (-) 1320 | -0.040093 | | 1 1 1 1 | 9 1 2 2 | 53 45 | (-) 1423 | -0.032121 | | 1 1 1 1 | 10 1 2 2 | 54 45 | (-) 1476 | -0.029799 | | 1 1 1 1 | 13 1 2 2 | 57 45 | (-) 1641 | 0.028086 | | 1 1 1 1 | 15 1 2 2 | 59 45 | (-) 1756 | 0.029822 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9474 Printed all single excitations greater than 0.198735 Printed all double excitations greater than 0.022458 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.9031 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3750 % Double Excitation Contribution (+/-): 0.0034 % / 1.6215 % ||T1||/||T2|| : 7.7807 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 2 | 46 | | 0.866297 | | 1 1 | 4 2 | 48 | | 0.235956 | | 1 1 | 7 2 | 51 | | -0.283346 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 46 45 | (-) 1080 | 0.044911 | | 1 1 1 1 | 3 2 2 2 | 47 46 | (-) 1127 | -0.040623 | | 1 1 1 1 | 4 2 2 2 | 48 46 | (-) 1174 | 0.035863 | | 1 1 1 1 | 7 2 2 2 | 51 46 | (-) 1321 | -0.048934 | | 1 1 1 1 | 9 2 2 2 | 53 46 | (-) 1424 | -0.038410 | | 1 1 1 1 | 10 2 2 2 | 54 46 | (-) 1477 | -0.030236 | | 1 1 1 1 | 13 2 2 2 | 57 46 | (-) 1642 | 0.035897 | | 1 1 1 1 | 15 2 2 2 | 59 46 | (-) 1757 | 0.032480 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9479 Printed all single excitations greater than 0.198368 Printed all double excitations greater than 0.025495 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 6.6244 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9407 % Double Excitation Contribution (+/-): 0.0056 % / 2.0537 % ||T1||/||T2|| : 6.8964 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 45 | | -0.564349 | | 1 1 | 2 2 | 46 | | 0.199119 | | 1 1 | 3 2 | 47 | | 0.709230 | | 1 1 | 6 2 | 50 | | -0.264893 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 2 2 | 47 45 | (-) 1126 | 0.066875 | | 1 1 1 1 | 4 1 2 2 | 48 45 | (-) 1173 | -0.034067 | | 1 1 1 1 | 7 1 2 2 | 51 45 | (-) 1320 | 0.045665 | | 1 1 1 1 | 4 3 2 2 | 48 47 | (-) 1175 | 0.029827 | | 1 1 1 1 | 7 3 2 2 | 51 47 | (-) 1322 | -0.035701 | | 1 1 1 1 | 9 3 2 2 | 53 47 | (-) 1425 | -0.030436 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9706 Printed all single excitations greater than 0.197930 Printed all double excitations greater than 0.028701 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= 0.243443 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.130126 3.540902 2 0.216933 5.903059 3 0.243443 6.624427 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 -7.806138387213897 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.5409 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7391 % Double Excitation Contribution (+/-): 0.0104 % / 1.2505 % ||T1||/||T2|| : 8.8491 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 45 | | 0.803914 | | 1 1 | 3 2 | 47 | | 0.494929 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 4 1 2 2 | 48 45 | (-) 1173 | 0.034484 | | 1 1 1 1 | 7 1 2 2 | 51 45 | (-) 1320 | -0.040093 | | 1 1 1 1 | 9 1 2 2 | 53 45 | (-) 1423 | -0.032121 | | 1 1 1 1 | 10 1 2 2 | 54 45 | (-) 1476 | -0.029799 | | 1 1 1 1 | 13 1 2 2 | 57 45 | (-) 1641 | 0.028086 | | 1 1 1 1 | 15 1 2 2 | 59 45 | (-) 1756 | 0.029822 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9474 Printed all single excitations greater than 0.198735 Printed all double excitations greater than 0.022458 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.9031 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3750 % Double Excitation Contribution (+/-): 0.0034 % / 1.6215 % ||T1||/||T2|| : 7.7807 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 2 | 46 | | 0.866297 | | 1 1 | 4 2 | 48 | | 0.235956 | | 1 1 | 7 2 | 51 | | -0.283346 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 46 45 | (-) 1080 | 0.044911 | | 1 1 1 1 | 3 2 2 2 | 47 46 | (-) 1127 | -0.040623 | | 1 1 1 1 | 4 2 2 2 | 48 46 | (-) 1174 | 0.035863 | | 1 1 1 1 | 7 2 2 2 | 51 46 | (-) 1321 | -0.048934 | | 1 1 1 1 | 9 2 2 2 | 53 46 | (-) 1424 | -0.038410 | | 1 1 1 1 | 10 2 2 2 | 54 46 | (-) 1477 | -0.030236 | | 1 1 1 1 | 13 2 2 2 | 57 46 | (-) 1642 | 0.035897 | | 1 1 1 1 | 15 2 2 2 | 59 46 | (-) 1757 | 0.032480 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9479 Printed all single excitations greater than 0.198368 Printed all double excitations greater than 0.025495 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 6.6244 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9407 % Double Excitation Contribution (+/-): 0.0056 % / 2.0537 % ||T1||/||T2|| : 6.8964 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 45 | | -0.564349 | | 1 1 | 2 2 | 46 | | 0.199119 | | 1 1 | 3 2 | 47 | | 0.709230 | | 1 1 | 6 2 | 50 | | -0.264893 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 2 2 | 47 45 | (-) 1126 | 0.066875 | | 1 1 1 1 | 4 1 2 2 | 48 45 | (-) 1173 | -0.034067 | | 1 1 1 1 | 7 1 2 2 | 51 45 | (-) 1320 | 0.045665 | | 1 1 1 1 | 4 3 2 2 | 48 47 | (-) 1175 | 0.029827 | | 1 1 1 1 | 7 3 2 2 | 51 47 | (-) 1322 | -0.035701 | | 1 1 1 1 | 9 3 2 2 | 53 47 | (-) 1425 | -0.030436 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9706 Printed all single excitations greater than 0.197930 Printed all double excitations greater than 0.028701 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= 0.216933 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.130125 3.540883 2 0.216933 5.903045 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 -7.832648655911700 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.5409 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7391 % Double Excitation Contribution (+/-): 0.0104 % / 1.2505 % ||T1||/||T2|| : 8.8491 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 45 | | 0.803914 | | 1 1 | 3 2 | 47 | | 0.494929 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 4 1 2 2 | 48 45 | (-) 1173 | 0.034484 | | 1 1 1 1 | 7 1 2 2 | 51 45 | (-) 1320 | -0.040093 | | 1 1 1 1 | 9 1 2 2 | 53 45 | (-) 1423 | -0.032121 | | 1 1 1 1 | 10 1 2 2 | 54 45 | (-) 1476 | -0.029799 | | 1 1 1 1 | 13 1 2 2 | 57 45 | (-) 1641 | 0.028086 | | 1 1 1 1 | 15 1 2 2 | 59 45 | (-) 1756 | 0.029822 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9474 Printed all single excitations greater than 0.198735 Printed all double excitations greater than 0.022458 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.9030 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3750 % Double Excitation Contribution (+/-): 0.0034 % / 1.6215 % ||T1||/||T2|| : 7.7807 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 2 | 46 | | 0.866297 | | 1 1 | 4 2 | 48 | | 0.235956 | | 1 1 | 7 2 | 51 | | -0.283346 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 46 45 | (-) 1080 | 0.044911 | | 1 1 1 1 | 3 2 2 2 | 47 46 | (-) 1127 | -0.040623 | | 1 1 1 1 | 4 2 2 2 | 48 46 | (-) 1174 | 0.035863 | | 1 1 1 1 | 7 2 2 2 | 51 46 | (-) 1321 | -0.048934 | | 1 1 1 1 | 9 2 2 2 | 53 46 | (-) 1424 | -0.038410 | | 1 1 1 1 | 10 2 2 2 | 54 46 | (-) 1477 | -0.030236 | | 1 1 1 1 | 13 2 2 2 | 57 46 | (-) 1642 | 0.035897 | | 1 1 1 1 | 15 2 2 2 | 59 46 | (-) 1757 | 0.032480 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9479 Printed all single excitations greater than 0.198368 Printed all double excitations greater than 0.025495 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.130125 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.130123 3.540824 Converged root to diff. 0.000002 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -7.919458693400554 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.5408 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7391 % Double Excitation Contribution (+/-): 0.0104 % / 1.2505 % ||T1||/||T2|| : 8.8491 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 45 | | 0.803914 | | 1 1 | 3 2 | 47 | | 0.494929 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 4 1 2 2 | 48 45 | (-) 1173 | 0.034484 | | 1 1 1 1 | 7 1 2 2 | 51 45 | (-) 1320 | -0.040093 | | 1 1 1 1 | 9 1 2 2 | 53 45 | (-) 1423 | -0.032121 | | 1 1 1 1 | 10 1 2 2 | 54 45 | (-) 1476 | -0.029799 | | 1 1 1 1 | 13 1 2 2 | 57 45 | (-) 1641 | 0.028086 | | 1 1 1 1 | 15 1 2 2 | 59 45 | (-) 1756 | 0.029822 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9474 Printed all single excitations greater than 0.198735 Printed all double excitations greater than 0.022458 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 5328 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= 0.304793 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1793237063 4.8796462692 2 0.2597913672 7.0692827067 3 0.3047402653 8.2924044441 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -7.870257884491759 @@ 2 2 -7.789790223580849 @@ 2 3 -7.744841325429274 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.8796 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.9362 % Double Excitation Contribution : 9.0638 % ||T1||/||T2|| : 3.1675 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 25 | | 0.731645 | | 2 1 | 2 2 | 26 | | 0.553393 | | 2 1 | 3 2 | 27 | | 0.203056 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 21 1 2 2 | 45 45 | 2157 | -0.079690 | | 2 1 1 1 | 23 1 2 2 | 47 45 | 2159 | -0.081511 | | 2 1 1 1 | 24 1 2 2 | 48 45 | 2160 | 0.077162 | | 2 1 1 1 | 3 2 1 2 | 3 46 | 2163 | -0.092366 | | 2 1 1 1 | 5 2 1 2 | 5 46 | 2165 | -0.064564 | | 2 1 1 1 | 6 2 1 2 | 6 46 | 2166 | -0.061590 | | 2 1 1 1 | 9 2 1 2 | 9 46 | 2169 | 0.060711 | | 2 1 1 1 | 13 3 2 2 | 37 47 | 2245 | -0.064951 | | 2 1 1 1 | 15 3 2 2 | 39 47 | 2247 | -0.064971 | | 2 1 1 1 | 16 3 2 2 | 40 47 | 2248 | 0.062807 | | 2 1 1 1 | 19 3 2 2 | 43 47 | 2251 | -0.065914 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9688 Printed all single excitations greater than 0.190721 Printed all double excitations greater than 0.060212 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.0693 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.6974 % Double Excitation Contribution : 8.3026 % ||T1||/||T2|| : 3.3233 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 25 | | -0.605464 | | 2 1 | 2 2 | 26 | | 0.691343 | | 2 1 | 4 2 | 28 | | -0.252165 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 21 1 2 2 | 45 45 | 2157 | 0.060771 | | 2 1 1 1 | 23 1 2 2 | 47 45 | 2159 | 0.062383 | | 2 1 1 1 | 24 1 2 2 | 48 45 | 2160 | -0.058879 | | 2 1 1 1 | 3 2 1 2 | 3 46 | 2163 | 0.082145 | | 2 1 1 1 | 5 2 1 2 | 5 46 | 2165 | 0.060798 | | 2 1 1 1 | 13 3 2 2 | 37 47 | 2245 | -0.072685 | | 2 1 1 1 | 15 3 2 2 | 39 47 | 2247 | -0.077378 | | 2 1 1 1 | 16 3 2 2 | 40 47 | 2248 | 0.070913 | | 2 1 1 1 | 19 3 2 2 | 43 47 | 2251 | -0.083246 | | 2 1 1 1 | 21 3 2 2 | 45 47 | 2253 | -0.057955 | | 2 1 1 1 | 22 3 2 2 | 46 47 | 2254 | -0.061678 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9798 Printed all single excitations greater than 0.191517 Printed all double excitations greater than 0.057629 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.2924 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.5272 % Double Excitation Contribution : 8.4728 % ||T1||/||T2|| : 3.2867 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 3 2 | 27 | | 0.921889 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 5 2 2 | 29 49 | 2333 | -0.088508 | | 2 1 1 1 | 7 5 2 2 | 31 49 | 2335 | -0.095331 | | 2 1 1 1 | 8 5 2 2 | 32 49 | 2336 | 0.093017 | | 2 1 1 1 | 11 5 2 2 | 35 49 | 2339 | -0.128323 | | 2 1 1 1 | 13 5 2 2 | 37 49 | 2341 | -0.087797 | | 2 1 1 1 | 14 5 2 2 | 38 49 | 2342 | -0.066300 | | 2 1 1 1 | 17 5 2 2 | 41 49 | 2345 | 0.083177 | | 2 1 1 1 | 19 5 2 2 | 43 49 | 2347 | 0.075271 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9574 Printed all single excitations greater than 0.191340 Printed all double excitations greater than 0.058216 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= 0.304740 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.179324 4.879646 2 0.259791 7.069283 3 0.304740 8.292404 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 -7.744841324146797 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.8796 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.9362 % Double Excitation Contribution : 9.0638 % ||T1||/||T2|| : 3.1675 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 25 | | 0.731645 | | 2 1 | 2 2 | 26 | | 0.553393 | | 2 1 | 3 2 | 27 | | 0.203056 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 21 1 2 2 | 45 45 | 2157 | -0.079690 | | 2 1 1 1 | 23 1 2 2 | 47 45 | 2159 | -0.081511 | | 2 1 1 1 | 24 1 2 2 | 48 45 | 2160 | 0.077162 | | 2 1 1 1 | 3 2 1 2 | 3 46 | 2163 | -0.092366 | | 2 1 1 1 | 5 2 1 2 | 5 46 | 2165 | -0.064564 | | 2 1 1 1 | 6 2 1 2 | 6 46 | 2166 | -0.061590 | | 2 1 1 1 | 9 2 1 2 | 9 46 | 2169 | 0.060711 | | 2 1 1 1 | 13 3 2 2 | 37 47 | 2245 | -0.064951 | | 2 1 1 1 | 15 3 2 2 | 39 47 | 2247 | -0.064971 | | 2 1 1 1 | 16 3 2 2 | 40 47 | 2248 | 0.062807 | | 2 1 1 1 | 19 3 2 2 | 43 47 | 2251 | -0.065914 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9688 Printed all single excitations greater than 0.190721 Printed all double excitations greater than 0.060212 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.0693 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.6974 % Double Excitation Contribution : 8.3026 % ||T1||/||T2|| : 3.3233 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 25 | | -0.605464 | | 2 1 | 2 2 | 26 | | 0.691343 | | 2 1 | 4 2 | 28 | | -0.252165 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 21 1 2 2 | 45 45 | 2157 | 0.060771 | | 2 1 1 1 | 23 1 2 2 | 47 45 | 2159 | 0.062383 | | 2 1 1 1 | 24 1 2 2 | 48 45 | 2160 | -0.058879 | | 2 1 1 1 | 3 2 1 2 | 3 46 | 2163 | 0.082145 | | 2 1 1 1 | 5 2 1 2 | 5 46 | 2165 | 0.060798 | | 2 1 1 1 | 13 3 2 2 | 37 47 | 2245 | -0.072685 | | 2 1 1 1 | 15 3 2 2 | 39 47 | 2247 | -0.077378 | | 2 1 1 1 | 16 3 2 2 | 40 47 | 2248 | 0.070913 | | 2 1 1 1 | 19 3 2 2 | 43 47 | 2251 | -0.083246 | | 2 1 1 1 | 21 3 2 2 | 45 47 | 2253 | -0.057955 | | 2 1 1 1 | 22 3 2 2 | 46 47 | 2254 | -0.061678 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9798 Printed all single excitations greater than 0.191517 Printed all double excitations greater than 0.057629 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.2924 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.5272 % Double Excitation Contribution : 8.4728 % ||T1||/||T2|| : 3.2867 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 3 2 | 27 | | 0.921889 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 5 2 2 | 29 49 | 2333 | -0.088508 | | 2 1 1 1 | 7 5 2 2 | 31 49 | 2335 | -0.095331 | | 2 1 1 1 | 8 5 2 2 | 32 49 | 2336 | 0.093017 | | 2 1 1 1 | 11 5 2 2 | 35 49 | 2339 | -0.128323 | | 2 1 1 1 | 13 5 2 2 | 37 49 | 2341 | -0.087797 | | 2 1 1 1 | 14 5 2 2 | 38 49 | 2342 | -0.066300 | | 2 1 1 1 | 17 5 2 2 | 41 49 | 2345 | 0.083177 | | 2 1 1 1 | 19 5 2 2 | 43 49 | 2347 | 0.075271 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9574 Printed all single excitations greater than 0.191340 Printed all double excitations greater than 0.058216 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= 0.259791 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.179326 4.879702 2 0.259793 7.069322 Converged root to diff. -0.000001 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -7.789788769810049 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.8797 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.9362 % Double Excitation Contribution : 9.0638 % ||T1||/||T2|| : 3.1675 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 25 | | 0.731651 | | 2 1 | 2 2 | 26 | | 0.553386 | | 2 1 | 3 2 | 27 | | 0.203055 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 21 1 2 2 | 45 45 | 2157 | -0.079690 | | 2 1 1 1 | 23 1 2 2 | 47 45 | 2159 | -0.081512 | | 2 1 1 1 | 24 1 2 2 | 48 45 | 2160 | 0.077163 | | 2 1 1 1 | 3 2 1 2 | 3 46 | 2163 | -0.092367 | | 2 1 1 1 | 5 2 1 2 | 5 46 | 2165 | -0.064565 | | 2 1 1 1 | 6 2 1 2 | 6 46 | 2166 | -0.061590 | | 2 1 1 1 | 9 2 1 2 | 9 46 | 2169 | 0.060711 | | 2 1 1 1 | 13 3 2 2 | 37 47 | 2245 | -0.064950 | | 2 1 1 1 | 15 3 2 2 | 39 47 | 2247 | -0.064970 | | 2 1 1 1 | 16 3 2 2 | 40 47 | 2248 | 0.062806 | | 2 1 1 1 | 19 3 2 2 | 43 47 | 2251 | -0.065913 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9688 Printed all single excitations greater than 0.190721 Printed all double excitations greater than 0.060212 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.0693 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.6974 % Double Excitation Contribution : 8.3026 % ||T1||/||T2|| : 3.3233 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 25 | | -0.605457 | | 2 1 | 2 2 | 26 | | 0.691348 | | 2 1 | 4 2 | 28 | | -0.252167 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 21 1 2 2 | 45 45 | 2157 | 0.060770 | | 2 1 1 1 | 23 1 2 2 | 47 45 | 2159 | 0.062382 | | 2 1 1 1 | 24 1 2 2 | 48 45 | 2160 | -0.058878 | | 2 1 1 1 | 3 2 1 2 | 3 46 | 2163 | 0.082144 | | 2 1 1 1 | 5 2 1 2 | 5 46 | 2165 | 0.060798 | | 2 1 1 1 | 13 3 2 2 | 37 47 | 2245 | -0.072685 | | 2 1 1 1 | 15 3 2 2 | 39 47 | 2247 | -0.077378 | | 2 1 1 1 | 16 3 2 2 | 40 47 | 2248 | 0.070914 | | 2 1 1 1 | 19 3 2 2 | 43 47 | 2251 | -0.083247 | | 2 1 1 1 | 21 3 2 2 | 45 47 | 2253 | -0.057955 | | 2 1 1 1 | 22 3 2 2 | 46 47 | 2254 | -0.061679 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9798 Printed all single excitations greater than 0.191517 Printed all double excitations greater than 0.057629 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.179326 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.179329 4.879800 Converged root to diff. -0.000004 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 1 -7.870252224854758 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.8798 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.9362 % Double Excitation Contribution : 9.0638 % ||T1||/||T2|| : 3.1675 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 25 | | 0.731651 | | 2 1 | 2 2 | 26 | | 0.553386 | | 2 1 | 3 2 | 27 | | 0.203055 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 21 1 2 2 | 45 45 | 2157 | -0.079690 | | 2 1 1 1 | 23 1 2 2 | 47 45 | 2159 | -0.081512 | | 2 1 1 1 | 24 1 2 2 | 48 45 | 2160 | 0.077163 | | 2 1 1 1 | 3 2 1 2 | 3 46 | 2163 | -0.092367 | | 2 1 1 1 | 5 2 1 2 | 5 46 | 2165 | -0.064565 | | 2 1 1 1 | 6 2 1 2 | 6 46 | 2166 | -0.061590 | | 2 1 1 1 | 9 2 1 2 | 9 46 | 2169 | 0.060711 | | 2 1 1 1 | 13 3 2 2 | 37 47 | 2245 | -0.064950 | | 2 1 1 1 | 15 3 2 2 | 39 47 | 2247 | -0.064970 | | 2 1 1 1 | 16 3 2 2 | 40 47 | 2248 | 0.062806 | | 2 1 1 1 | 19 3 2 2 | 43 47 | 2251 | -0.065913 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9688 Printed all single excitations greater than 0.190721 Printed all double excitations greater than 0.060212 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 10608 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= 0.293944 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1635643088 4.4508112502 2 0.2540959890 6.9143035840 3 0.2939084067 7.9976545777 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -7.886017281942339 @@ 2 2 -7.795485601717353 @@ 2 3 -7.755673184042500 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.4508 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3874 % Double Excitation Contribution (+/-): 0.0079 % / 1.6047 % ||T1||/||T2|| : 7.8111 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 25 | | 0.673149 | | 2 1 | 2 2 | 26 | | 0.604437 | | 2 1 | 3 2 | 27 | | 0.312104 | | 2 1 | 4 2 | 28 | | -0.221242 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 21 1 2 2 | 45 45 | (-) 2157 | 0.031642 | | 2 1 1 1 | 23 1 2 2 | 47 45 | (-) 2159 | 0.033042 | | 2 1 1 1 | 24 1 2 2 | 48 45 | (-) 2160 | -0.030832 | | 2 1 1 1 | 3 2 1 2 | 3 46 | (-) 2163 | 0.039141 | | 2 1 1 1 | 5 2 1 2 | 5 46 | (-) 2165 | 0.027841 | | 2 1 1 1 | 9 2 1 2 | 9 46 | (-) 2169 | -0.025579 | | 2 1 1 1 | 13 3 2 2 | 37 47 | (-) 2245 | 0.026167 | | 2 1 1 1 | 15 3 2 2 | 39 47 | (-) 2247 | 0.027295 | | 2 1 1 1 | 16 3 2 2 | 40 47 | (-) 2248 | -0.025565 | | 2 1 1 1 | 19 3 2 2 | 43 47 | (-) 2251 | 0.030802 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9868 Printed all single excitations greater than 0.198381 Printed all double excitations greater than 0.025397 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.9143 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9715 % Double Excitation Contribution (+/-): 0.0053 % / 2.0232 % ||T1||/||T2|| : 6.9496 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 25 | | 0.715705 | | 2 1 | 2 2 | 26 | | -0.584689 | | 2 1 | 3 2 | 27 | | -0.203403 | | 2 1 | 4 2 | 28 | | 0.262286 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 21 1 2 2 | 45 45 | (-) 2157 | 0.037258 | | 2 1 1 1 | 23 1 2 2 | 47 45 | (-) 2159 | 0.039947 | | 2 1 1 1 | 24 1 2 2 | 48 45 | (-) 2160 | -0.036638 | | 2 1 1 1 | 3 2 1 2 | 3 46 | (-) 2163 | 0.049076 | | 2 1 1 1 | 5 2 1 2 | 5 46 | (-) 2165 | 0.035946 | | 2 1 1 1 | 9 2 1 2 | 9 46 | (-) 2169 | -0.032706 | | 2 1 1 1 | 11 2 1 2 | 11 46 | (-) 2171 | -0.029417 | | 2 1 1 1 | 13 3 2 2 | 37 47 | (-) 2245 | -0.028859 | | 2 1 1 1 | 19 3 2 2 | 43 47 | (-) 2251 | -0.033220 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9880 Printed all single excitations greater than 0.197961 Printed all double excitations greater than 0.028485 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.9977 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0449 % Double Excitation Contribution (+/-): 0.0049 % / 1.9502 % ||T1||/||T2|| : 7.0815 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 2 2 | 26 | | -0.378256 | | 2 1 | 3 2 | 27 | | 0.886239 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 19 3 2 2 | 43 47 | (-) 2251 | -0.028321 | | 2 1 1 1 | 5 5 2 2 | 29 49 | (-) 2333 | 0.045349 | | 2 1 1 1 | 7 5 2 2 | 31 49 | (-) 2335 | 0.045646 | | 2 1 1 1 | 8 5 2 2 | 32 49 | (-) 2336 | -0.039369 | | 2 1 1 1 | 11 5 2 2 | 35 49 | (-) 2339 | 0.049087 | | 2 1 1 1 | 13 5 2 2 | 37 49 | (-) 2341 | 0.038054 | | 2 1 1 1 | 14 5 2 2 | 38 49 | (-) 2342 | 0.031742 | | 2 1 1 1 | 17 5 2 2 | 41 49 | (-) 2345 | -0.033183 | | 2 1 1 1 | 19 5 2 2 | 43 49 | (-) 2347 | -0.030628 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9705 Printed all single excitations greater than 0.198035 Printed all double excitations greater than 0.027965 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= 0.293908 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.163564 4.450811 2 0.254096 6.914304 3 0.293908 7.997655 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 -7.755673184848250 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.4508 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3874 % Double Excitation Contribution (+/-): 0.0079 % / 1.6047 % ||T1||/||T2|| : 7.8111 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 25 | | 0.673149 | | 2 1 | 2 2 | 26 | | 0.604437 | | 2 1 | 3 2 | 27 | | 0.312104 | | 2 1 | 4 2 | 28 | | -0.221242 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 21 1 2 2 | 45 45 | (-) 2157 | 0.031642 | | 2 1 1 1 | 23 1 2 2 | 47 45 | (-) 2159 | 0.033042 | | 2 1 1 1 | 24 1 2 2 | 48 45 | (-) 2160 | -0.030832 | | 2 1 1 1 | 3 2 1 2 | 3 46 | (-) 2163 | 0.039141 | | 2 1 1 1 | 5 2 1 2 | 5 46 | (-) 2165 | 0.027841 | | 2 1 1 1 | 9 2 1 2 | 9 46 | (-) 2169 | -0.025579 | | 2 1 1 1 | 13 3 2 2 | 37 47 | (-) 2245 | 0.026167 | | 2 1 1 1 | 15 3 2 2 | 39 47 | (-) 2247 | 0.027295 | | 2 1 1 1 | 16 3 2 2 | 40 47 | (-) 2248 | -0.025565 | | 2 1 1 1 | 19 3 2 2 | 43 47 | (-) 2251 | 0.030802 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9868 Printed all single excitations greater than 0.198381 Printed all double excitations greater than 0.025397 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.9143 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9715 % Double Excitation Contribution (+/-): 0.0053 % / 2.0232 % ||T1||/||T2|| : 6.9496 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 25 | | 0.715705 | | 2 1 | 2 2 | 26 | | -0.584689 | | 2 1 | 3 2 | 27 | | -0.203403 | | 2 1 | 4 2 | 28 | | 0.262286 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 21 1 2 2 | 45 45 | (-) 2157 | 0.037258 | | 2 1 1 1 | 23 1 2 2 | 47 45 | (-) 2159 | 0.039947 | | 2 1 1 1 | 24 1 2 2 | 48 45 | (-) 2160 | -0.036638 | | 2 1 1 1 | 3 2 1 2 | 3 46 | (-) 2163 | 0.049076 | | 2 1 1 1 | 5 2 1 2 | 5 46 | (-) 2165 | 0.035946 | | 2 1 1 1 | 9 2 1 2 | 9 46 | (-) 2169 | -0.032706 | | 2 1 1 1 | 11 2 1 2 | 11 46 | (-) 2171 | -0.029417 | | 2 1 1 1 | 13 3 2 2 | 37 47 | (-) 2245 | -0.028859 | | 2 1 1 1 | 19 3 2 2 | 43 47 | (-) 2251 | -0.033220 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9880 Printed all single excitations greater than 0.197961 Printed all double excitations greater than 0.028485 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.9977 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0449 % Double Excitation Contribution (+/-): 0.0049 % / 1.9502 % ||T1||/||T2|| : 7.0815 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 2 2 | 26 | | -0.378256 | | 2 1 | 3 2 | 27 | | 0.886239 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 19 3 2 2 | 43 47 | (-) 2251 | -0.028321 | | 2 1 1 1 | 5 5 2 2 | 29 49 | (-) 2333 | 0.045349 | | 2 1 1 1 | 7 5 2 2 | 31 49 | (-) 2335 | 0.045646 | | 2 1 1 1 | 8 5 2 2 | 32 49 | (-) 2336 | -0.039369 | | 2 1 1 1 | 11 5 2 2 | 35 49 | (-) 2339 | 0.049087 | | 2 1 1 1 | 13 5 2 2 | 37 49 | (-) 2341 | 0.038054 | | 2 1 1 1 | 14 5 2 2 | 38 49 | (-) 2342 | 0.031742 | | 2 1 1 1 | 17 5 2 2 | 41 49 | (-) 2345 | -0.033183 | | 2 1 1 1 | 19 5 2 2 | 43 49 | (-) 2347 | -0.030628 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9705 Printed all single excitations greater than 0.198035 Printed all double excitations greater than 0.027965 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= 0.254096 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.163564 4.450795 2 0.254095 6.914282 Converged root to diff. 0.000001 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -7.795486402596874 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.4508 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3874 % Double Excitation Contribution (+/-): 0.0079 % / 1.6047 % ||T1||/||T2|| : 7.8111 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 25 | | 0.673150 | | 2 1 | 2 2 | 26 | | 0.604436 | | 2 1 | 3 2 | 27 | | 0.312104 | | 2 1 | 4 2 | 28 | | -0.221241 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 21 1 2 2 | 45 45 | (-) 2157 | 0.031642 | | 2 1 1 1 | 23 1 2 2 | 47 45 | (-) 2159 | 0.033042 | | 2 1 1 1 | 24 1 2 2 | 48 45 | (-) 2160 | -0.030832 | | 2 1 1 1 | 3 2 1 2 | 3 46 | (-) 2163 | 0.039141 | | 2 1 1 1 | 5 2 1 2 | 5 46 | (-) 2165 | 0.027841 | | 2 1 1 1 | 9 2 1 2 | 9 46 | (-) 2169 | -0.025579 | | 2 1 1 1 | 13 3 2 2 | 37 47 | (-) 2245 | 0.026167 | | 2 1 1 1 | 15 3 2 2 | 39 47 | (-) 2247 | 0.027295 | | 2 1 1 1 | 16 3 2 2 | 40 47 | (-) 2248 | -0.025565 | | 2 1 1 1 | 19 3 2 2 | 43 47 | (-) 2251 | 0.030802 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9868 Printed all single excitations greater than 0.198381 Printed all double excitations greater than 0.025397 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.9143 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9715 % Double Excitation Contribution (+/-): 0.0053 % / 2.0232 % ||T1||/||T2|| : 6.9496 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 25 | | 0.715703 | | 2 1 | 2 2 | 26 | | -0.584691 | | 2 1 | 3 2 | 27 | | -0.203404 | | 2 1 | 4 2 | 28 | | 0.262287 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 21 1 2 2 | 45 45 | (-) 2157 | 0.037258 | | 2 1 1 1 | 23 1 2 2 | 47 45 | (-) 2159 | 0.039947 | | 2 1 1 1 | 24 1 2 2 | 48 45 | (-) 2160 | -0.036638 | | 2 1 1 1 | 3 2 1 2 | 3 46 | (-) 2163 | 0.049075 | | 2 1 1 1 | 5 2 1 2 | 5 46 | (-) 2165 | 0.035946 | | 2 1 1 1 | 9 2 1 2 | 9 46 | (-) 2169 | -0.032706 | | 2 1 1 1 | 11 2 1 2 | 11 46 | (-) 2171 | -0.029417 | | 2 1 1 1 | 13 3 2 2 | 37 47 | (-) 2245 | -0.028859 | | 2 1 1 1 | 19 3 2 2 | 43 47 | (-) 2251 | -0.033220 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9880 Printed all single excitations greater than 0.197961 Printed all double excitations greater than 0.028485 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.163564 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.163562 4.450759 Converged root to diff. 0.000001 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 1 -7.886019186140056 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.4508 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3874 % Double Excitation Contribution (+/-): 0.0079 % / 1.6047 % ||T1||/||T2|| : 7.8111 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 25 | | 0.673150 | | 2 1 | 2 2 | 26 | | 0.604436 | | 2 1 | 3 2 | 27 | | 0.312104 | | 2 1 | 4 2 | 28 | | -0.221241 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 21 1 2 2 | 45 45 | (-) 2157 | 0.031642 | | 2 1 1 1 | 23 1 2 2 | 47 45 | (-) 2159 | 0.033042 | | 2 1 1 1 | 24 1 2 2 | 48 45 | (-) 2160 | -0.030832 | | 2 1 1 1 | 3 2 1 2 | 3 46 | (-) 2163 | 0.039141 | | 2 1 1 1 | 5 2 1 2 | 5 46 | (-) 2165 | 0.027841 | | 2 1 1 1 | 9 2 1 2 | 9 46 | (-) 2169 | -0.025579 | | 2 1 1 1 | 13 3 2 2 | 37 47 | (-) 2245 | 0.026167 | | 2 1 1 1 | 15 3 2 2 | 39 47 | (-) 2247 | 0.027295 | | 2 1 1 1 | 16 3 2 2 | 40 47 | (-) 2248 | -0.025565 | | 2 1 1 1 | 19 3 2 2 | 43 47 | (-) 2251 | 0.030802 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9868 Printed all single excitations greater than 0.198381 Printed all double excitations greater than 0.025397 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 5328 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= 0.304793 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1793237063 4.8796462692 2 0.2597913672 7.0692827067 3 0.3047402653 8.2924044441 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -7.870257884491759 @@ 3 2 -7.789790223580849 @@ 3 3 -7.744841325429263 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.8796 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.9362 % Double Excitation Contribution : 9.0638 % ||T1||/||T2|| : 3.1675 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 25 | | 0.731645 | | 3 1 | 2 2 | 26 | | 0.553393 | | 3 1 | 3 2 | 27 | | 0.203056 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 21 1 2 2 | 45 45 | 2157 | -0.079690 | | 3 1 1 1 | 23 1 2 2 | 47 45 | 2159 | -0.081511 | | 3 1 1 1 | 24 1 2 2 | 48 45 | 2160 | 0.077162 | | 3 1 1 1 | 3 2 1 2 | 3 46 | 2163 | -0.092366 | | 3 1 1 1 | 5 2 1 2 | 5 46 | 2165 | -0.064564 | | 3 1 1 1 | 6 2 1 2 | 6 46 | 2166 | -0.061590 | | 3 1 1 1 | 9 2 1 2 | 9 46 | 2169 | 0.060711 | | 3 1 1 1 | 13 3 2 2 | 37 47 | 2245 | -0.064951 | | 3 1 1 1 | 15 3 2 2 | 39 47 | 2247 | -0.064971 | | 3 1 1 1 | 16 3 2 2 | 40 47 | 2248 | 0.062807 | | 3 1 1 1 | 19 3 2 2 | 43 47 | 2251 | -0.065914 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9688 Printed all single excitations greater than 0.190721 Printed all double excitations greater than 0.060212 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.0693 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.6974 % Double Excitation Contribution : 8.3026 % ||T1||/||T2|| : 3.3233 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 25 | | -0.605464 | | 3 1 | 2 2 | 26 | | 0.691343 | | 3 1 | 4 2 | 28 | | -0.252165 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 21 1 2 2 | 45 45 | 2157 | 0.060771 | | 3 1 1 1 | 23 1 2 2 | 47 45 | 2159 | 0.062383 | | 3 1 1 1 | 24 1 2 2 | 48 45 | 2160 | -0.058879 | | 3 1 1 1 | 3 2 1 2 | 3 46 | 2163 | 0.082145 | | 3 1 1 1 | 5 2 1 2 | 5 46 | 2165 | 0.060798 | | 3 1 1 1 | 13 3 2 2 | 37 47 | 2245 | -0.072685 | | 3 1 1 1 | 15 3 2 2 | 39 47 | 2247 | -0.077378 | | 3 1 1 1 | 16 3 2 2 | 40 47 | 2248 | 0.070913 | | 3 1 1 1 | 19 3 2 2 | 43 47 | 2251 | -0.083246 | | 3 1 1 1 | 21 3 2 2 | 45 47 | 2253 | -0.057955 | | 3 1 1 1 | 22 3 2 2 | 46 47 | 2254 | -0.061678 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9798 Printed all single excitations greater than 0.191517 Printed all double excitations greater than 0.057629 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.2924 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.5272 % Double Excitation Contribution : 8.4728 % ||T1||/||T2|| : 3.2867 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 3 2 | 27 | | 0.921889 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 5 2 2 | 29 49 | 2333 | -0.088508 | | 3 1 1 1 | 7 5 2 2 | 31 49 | 2335 | -0.095331 | | 3 1 1 1 | 8 5 2 2 | 32 49 | 2336 | 0.093017 | | 3 1 1 1 | 11 5 2 2 | 35 49 | 2339 | -0.128323 | | 3 1 1 1 | 13 5 2 2 | 37 49 | 2341 | -0.087797 | | 3 1 1 1 | 14 5 2 2 | 38 49 | 2342 | -0.066300 | | 3 1 1 1 | 17 5 2 2 | 41 49 | 2345 | 0.083177 | | 3 1 1 1 | 19 5 2 2 | 43 49 | 2347 | 0.075271 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9574 Printed all single excitations greater than 0.191340 Printed all double excitations greater than 0.058216 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= 0.304740 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.179324 4.879646 2 0.259791 7.069283 3 0.304740 8.292404 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 -7.744841324146787 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.8796 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.9362 % Double Excitation Contribution : 9.0638 % ||T1||/||T2|| : 3.1675 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 25 | | 0.731645 | | 3 1 | 2 2 | 26 | | 0.553393 | | 3 1 | 3 2 | 27 | | 0.203056 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 21 1 2 2 | 45 45 | 2157 | -0.079690 | | 3 1 1 1 | 23 1 2 2 | 47 45 | 2159 | -0.081511 | | 3 1 1 1 | 24 1 2 2 | 48 45 | 2160 | 0.077162 | | 3 1 1 1 | 3 2 1 2 | 3 46 | 2163 | -0.092366 | | 3 1 1 1 | 5 2 1 2 | 5 46 | 2165 | -0.064564 | | 3 1 1 1 | 6 2 1 2 | 6 46 | 2166 | -0.061590 | | 3 1 1 1 | 9 2 1 2 | 9 46 | 2169 | 0.060711 | | 3 1 1 1 | 13 3 2 2 | 37 47 | 2245 | -0.064951 | | 3 1 1 1 | 15 3 2 2 | 39 47 | 2247 | -0.064971 | | 3 1 1 1 | 16 3 2 2 | 40 47 | 2248 | 0.062807 | | 3 1 1 1 | 19 3 2 2 | 43 47 | 2251 | -0.065914 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9688 Printed all single excitations greater than 0.190721 Printed all double excitations greater than 0.060212 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.0693 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.6974 % Double Excitation Contribution : 8.3026 % ||T1||/||T2|| : 3.3233 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 25 | | -0.605464 | | 3 1 | 2 2 | 26 | | 0.691343 | | 3 1 | 4 2 | 28 | | -0.252165 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 21 1 2 2 | 45 45 | 2157 | 0.060771 | | 3 1 1 1 | 23 1 2 2 | 47 45 | 2159 | 0.062383 | | 3 1 1 1 | 24 1 2 2 | 48 45 | 2160 | -0.058879 | | 3 1 1 1 | 3 2 1 2 | 3 46 | 2163 | 0.082145 | | 3 1 1 1 | 5 2 1 2 | 5 46 | 2165 | 0.060798 | | 3 1 1 1 | 13 3 2 2 | 37 47 | 2245 | -0.072685 | | 3 1 1 1 | 15 3 2 2 | 39 47 | 2247 | -0.077378 | | 3 1 1 1 | 16 3 2 2 | 40 47 | 2248 | 0.070913 | | 3 1 1 1 | 19 3 2 2 | 43 47 | 2251 | -0.083246 | | 3 1 1 1 | 21 3 2 2 | 45 47 | 2253 | -0.057955 | | 3 1 1 1 | 22 3 2 2 | 46 47 | 2254 | -0.061678 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9798 Printed all single excitations greater than 0.191517 Printed all double excitations greater than 0.057629 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.2924 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.5272 % Double Excitation Contribution : 8.4728 % ||T1||/||T2|| : 3.2867 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 3 2 | 27 | | 0.921889 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 5 2 2 | 29 49 | 2333 | -0.088508 | | 3 1 1 1 | 7 5 2 2 | 31 49 | 2335 | -0.095331 | | 3 1 1 1 | 8 5 2 2 | 32 49 | 2336 | 0.093017 | | 3 1 1 1 | 11 5 2 2 | 35 49 | 2339 | -0.128323 | | 3 1 1 1 | 13 5 2 2 | 37 49 | 2341 | -0.087797 | | 3 1 1 1 | 14 5 2 2 | 38 49 | 2342 | -0.066300 | | 3 1 1 1 | 17 5 2 2 | 41 49 | 2345 | 0.083177 | | 3 1 1 1 | 19 5 2 2 | 43 49 | 2347 | 0.075271 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9574 Printed all single excitations greater than 0.191340 Printed all double excitations greater than 0.058216 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= 0.259791 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.179326 4.879702 2 0.259793 7.069322 Converged root to diff. -0.000001 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -7.789788769810050 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.8797 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.9362 % Double Excitation Contribution : 9.0638 % ||T1||/||T2|| : 3.1675 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 25 | | 0.731651 | | 3 1 | 2 2 | 26 | | 0.553386 | | 3 1 | 3 2 | 27 | | 0.203055 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 21 1 2 2 | 45 45 | 2157 | -0.079690 | | 3 1 1 1 | 23 1 2 2 | 47 45 | 2159 | -0.081512 | | 3 1 1 1 | 24 1 2 2 | 48 45 | 2160 | 0.077163 | | 3 1 1 1 | 3 2 1 2 | 3 46 | 2163 | -0.092367 | | 3 1 1 1 | 5 2 1 2 | 5 46 | 2165 | -0.064565 | | 3 1 1 1 | 6 2 1 2 | 6 46 | 2166 | -0.061590 | | 3 1 1 1 | 9 2 1 2 | 9 46 | 2169 | 0.060711 | | 3 1 1 1 | 13 3 2 2 | 37 47 | 2245 | -0.064950 | | 3 1 1 1 | 15 3 2 2 | 39 47 | 2247 | -0.064970 | | 3 1 1 1 | 16 3 2 2 | 40 47 | 2248 | 0.062806 | | 3 1 1 1 | 19 3 2 2 | 43 47 | 2251 | -0.065913 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9688 Printed all single excitations greater than 0.190721 Printed all double excitations greater than 0.060212 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.0693 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.6974 % Double Excitation Contribution : 8.3026 % ||T1||/||T2|| : 3.3233 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 25 | | -0.605457 | | 3 1 | 2 2 | 26 | | 0.691348 | | 3 1 | 4 2 | 28 | | -0.252167 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 21 1 2 2 | 45 45 | 2157 | 0.060770 | | 3 1 1 1 | 23 1 2 2 | 47 45 | 2159 | 0.062382 | | 3 1 1 1 | 24 1 2 2 | 48 45 | 2160 | -0.058878 | | 3 1 1 1 | 3 2 1 2 | 3 46 | 2163 | 0.082144 | | 3 1 1 1 | 5 2 1 2 | 5 46 | 2165 | 0.060798 | | 3 1 1 1 | 13 3 2 2 | 37 47 | 2245 | -0.072685 | | 3 1 1 1 | 15 3 2 2 | 39 47 | 2247 | -0.077378 | | 3 1 1 1 | 16 3 2 2 | 40 47 | 2248 | 0.070914 | | 3 1 1 1 | 19 3 2 2 | 43 47 | 2251 | -0.083247 | | 3 1 1 1 | 21 3 2 2 | 45 47 | 2253 | -0.057955 | | 3 1 1 1 | 22 3 2 2 | 46 47 | 2254 | -0.061679 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9798 Printed all single excitations greater than 0.191517 Printed all double excitations greater than 0.057629 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.179326 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.179329 4.879800 Converged root to diff. -0.000004 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 1 -7.870252224854758 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.8798 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.9362 % Double Excitation Contribution : 9.0638 % ||T1||/||T2|| : 3.1675 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 25 | | 0.731651 | | 3 1 | 2 2 | 26 | | 0.553386 | | 3 1 | 3 2 | 27 | | 0.203055 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 21 1 2 2 | 45 45 | 2157 | -0.079690 | | 3 1 1 1 | 23 1 2 2 | 47 45 | 2159 | -0.081512 | | 3 1 1 1 | 24 1 2 2 | 48 45 | 2160 | 0.077163 | | 3 1 1 1 | 3 2 1 2 | 3 46 | 2163 | -0.092367 | | 3 1 1 1 | 5 2 1 2 | 5 46 | 2165 | -0.064565 | | 3 1 1 1 | 6 2 1 2 | 6 46 | 2166 | -0.061590 | | 3 1 1 1 | 9 2 1 2 | 9 46 | 2169 | 0.060711 | | 3 1 1 1 | 13 3 2 2 | 37 47 | 2245 | -0.064950 | | 3 1 1 1 | 15 3 2 2 | 39 47 | 2247 | -0.064970 | | 3 1 1 1 | 16 3 2 2 | 40 47 | 2248 | 0.062806 | | 3 1 1 1 | 19 3 2 2 | 43 47 | 2251 | -0.065913 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9688 Printed all single excitations greater than 0.190721 Printed all double excitations greater than 0.060212 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 10608 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= 0.293944 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1635643088 4.4508112502 2 0.2540959890 6.9143035840 3 0.2939084067 7.9976545777 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -7.886017281942339 @@ 3 2 -7.795485601717353 @@ 3 3 -7.755673184042490 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.4508 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3874 % Double Excitation Contribution (+/-): 0.0079 % / 1.6047 % ||T1||/||T2|| : 7.8111 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 25 | | 0.673149 | | 3 1 | 2 2 | 26 | | 0.604437 | | 3 1 | 3 2 | 27 | | 0.312104 | | 3 1 | 4 2 | 28 | | -0.221242 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 21 1 2 2 | 45 45 | (-) 2157 | 0.031642 | | 3 1 1 1 | 23 1 2 2 | 47 45 | (-) 2159 | 0.033042 | | 3 1 1 1 | 24 1 2 2 | 48 45 | (-) 2160 | -0.030832 | | 3 1 1 1 | 3 2 1 2 | 3 46 | (-) 2163 | 0.039141 | | 3 1 1 1 | 5 2 1 2 | 5 46 | (-) 2165 | 0.027841 | | 3 1 1 1 | 9 2 1 2 | 9 46 | (-) 2169 | -0.025579 | | 3 1 1 1 | 13 3 2 2 | 37 47 | (-) 2245 | 0.026167 | | 3 1 1 1 | 15 3 2 2 | 39 47 | (-) 2247 | 0.027295 | | 3 1 1 1 | 16 3 2 2 | 40 47 | (-) 2248 | -0.025565 | | 3 1 1 1 | 19 3 2 2 | 43 47 | (-) 2251 | 0.030802 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9868 Printed all single excitations greater than 0.198381 Printed all double excitations greater than 0.025397 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.9143 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9715 % Double Excitation Contribution (+/-): 0.0053 % / 2.0232 % ||T1||/||T2|| : 6.9496 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 25 | | 0.715705 | | 3 1 | 2 2 | 26 | | -0.584689 | | 3 1 | 3 2 | 27 | | -0.203403 | | 3 1 | 4 2 | 28 | | 0.262286 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 21 1 2 2 | 45 45 | (-) 2157 | 0.037258 | | 3 1 1 1 | 23 1 2 2 | 47 45 | (-) 2159 | 0.039947 | | 3 1 1 1 | 24 1 2 2 | 48 45 | (-) 2160 | -0.036638 | | 3 1 1 1 | 3 2 1 2 | 3 46 | (-) 2163 | 0.049076 | | 3 1 1 1 | 5 2 1 2 | 5 46 | (-) 2165 | 0.035946 | | 3 1 1 1 | 9 2 1 2 | 9 46 | (-) 2169 | -0.032706 | | 3 1 1 1 | 11 2 1 2 | 11 46 | (-) 2171 | -0.029417 | | 3 1 1 1 | 13 3 2 2 | 37 47 | (-) 2245 | -0.028859 | | 3 1 1 1 | 19 3 2 2 | 43 47 | (-) 2251 | -0.033220 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9880 Printed all single excitations greater than 0.197961 Printed all double excitations greater than 0.028485 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.9977 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0449 % Double Excitation Contribution (+/-): 0.0049 % / 1.9502 % ||T1||/||T2|| : 7.0815 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 2 2 | 26 | | -0.378256 | | 3 1 | 3 2 | 27 | | 0.886239 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 19 3 2 2 | 43 47 | (-) 2251 | -0.028321 | | 3 1 1 1 | 5 5 2 2 | 29 49 | (-) 2333 | 0.045349 | | 3 1 1 1 | 7 5 2 2 | 31 49 | (-) 2335 | 0.045646 | | 3 1 1 1 | 8 5 2 2 | 32 49 | (-) 2336 | -0.039369 | | 3 1 1 1 | 11 5 2 2 | 35 49 | (-) 2339 | 0.049087 | | 3 1 1 1 | 13 5 2 2 | 37 49 | (-) 2341 | 0.038054 | | 3 1 1 1 | 14 5 2 2 | 38 49 | (-) 2342 | 0.031742 | | 3 1 1 1 | 17 5 2 2 | 41 49 | (-) 2345 | -0.033183 | | 3 1 1 1 | 19 5 2 2 | 43 49 | (-) 2347 | -0.030628 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9705 Printed all single excitations greater than 0.198035 Printed all double excitations greater than 0.027965 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= 0.293908 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.163564 4.450811 2 0.254096 6.914304 3 0.293908 7.997655 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 -7.755673184848242 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.4508 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3874 % Double Excitation Contribution (+/-): 0.0079 % / 1.6047 % ||T1||/||T2|| : 7.8111 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 25 | | 0.673149 | | 3 1 | 2 2 | 26 | | 0.604437 | | 3 1 | 3 2 | 27 | | 0.312104 | | 3 1 | 4 2 | 28 | | -0.221242 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 21 1 2 2 | 45 45 | (-) 2157 | 0.031642 | | 3 1 1 1 | 23 1 2 2 | 47 45 | (-) 2159 | 0.033042 | | 3 1 1 1 | 24 1 2 2 | 48 45 | (-) 2160 | -0.030832 | | 3 1 1 1 | 3 2 1 2 | 3 46 | (-) 2163 | 0.039141 | | 3 1 1 1 | 5 2 1 2 | 5 46 | (-) 2165 | 0.027841 | | 3 1 1 1 | 9 2 1 2 | 9 46 | (-) 2169 | -0.025579 | | 3 1 1 1 | 13 3 2 2 | 37 47 | (-) 2245 | 0.026167 | | 3 1 1 1 | 15 3 2 2 | 39 47 | (-) 2247 | 0.027295 | | 3 1 1 1 | 16 3 2 2 | 40 47 | (-) 2248 | -0.025565 | | 3 1 1 1 | 19 3 2 2 | 43 47 | (-) 2251 | 0.030802 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9868 Printed all single excitations greater than 0.198381 Printed all double excitations greater than 0.025397 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.9143 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9715 % Double Excitation Contribution (+/-): 0.0053 % / 2.0232 % ||T1||/||T2|| : 6.9496 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 25 | | 0.715705 | | 3 1 | 2 2 | 26 | | -0.584689 | | 3 1 | 3 2 | 27 | | -0.203403 | | 3 1 | 4 2 | 28 | | 0.262286 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 21 1 2 2 | 45 45 | (-) 2157 | 0.037258 | | 3 1 1 1 | 23 1 2 2 | 47 45 | (-) 2159 | 0.039947 | | 3 1 1 1 | 24 1 2 2 | 48 45 | (-) 2160 | -0.036638 | | 3 1 1 1 | 3 2 1 2 | 3 46 | (-) 2163 | 0.049076 | | 3 1 1 1 | 5 2 1 2 | 5 46 | (-) 2165 | 0.035946 | | 3 1 1 1 | 9 2 1 2 | 9 46 | (-) 2169 | -0.032706 | | 3 1 1 1 | 11 2 1 2 | 11 46 | (-) 2171 | -0.029417 | | 3 1 1 1 | 13 3 2 2 | 37 47 | (-) 2245 | -0.028859 | | 3 1 1 1 | 19 3 2 2 | 43 47 | (-) 2251 | -0.033220 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9880 Printed all single excitations greater than 0.197961 Printed all double excitations greater than 0.028485 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.9977 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0449 % Double Excitation Contribution (+/-): 0.0049 % / 1.9502 % ||T1||/||T2|| : 7.0815 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 2 2 | 26 | | -0.378256 | | 3 1 | 3 2 | 27 | | 0.886239 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 19 3 2 2 | 43 47 | (-) 2251 | -0.028321 | | 3 1 1 1 | 5 5 2 2 | 29 49 | (-) 2333 | 0.045349 | | 3 1 1 1 | 7 5 2 2 | 31 49 | (-) 2335 | 0.045646 | | 3 1 1 1 | 8 5 2 2 | 32 49 | (-) 2336 | -0.039369 | | 3 1 1 1 | 11 5 2 2 | 35 49 | (-) 2339 | 0.049087 | | 3 1 1 1 | 13 5 2 2 | 37 49 | (-) 2341 | 0.038054 | | 3 1 1 1 | 14 5 2 2 | 38 49 | (-) 2342 | 0.031742 | | 3 1 1 1 | 17 5 2 2 | 41 49 | (-) 2345 | -0.033183 | | 3 1 1 1 | 19 5 2 2 | 43 49 | (-) 2347 | -0.030628 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9705 Printed all single excitations greater than 0.198035 Printed all double excitations greater than 0.027965 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= 0.254096 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.163564 4.450795 2 0.254095 6.914282 Converged root to diff. 0.000001 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -7.795486402596874 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.4508 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3874 % Double Excitation Contribution (+/-): 0.0079 % / 1.6047 % ||T1||/||T2|| : 7.8111 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 25 | | 0.673150 | | 3 1 | 2 2 | 26 | | 0.604436 | | 3 1 | 3 2 | 27 | | 0.312104 | | 3 1 | 4 2 | 28 | | -0.221241 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 21 1 2 2 | 45 45 | (-) 2157 | 0.031642 | | 3 1 1 1 | 23 1 2 2 | 47 45 | (-) 2159 | 0.033042 | | 3 1 1 1 | 24 1 2 2 | 48 45 | (-) 2160 | -0.030832 | | 3 1 1 1 | 3 2 1 2 | 3 46 | (-) 2163 | 0.039141 | | 3 1 1 1 | 5 2 1 2 | 5 46 | (-) 2165 | 0.027841 | | 3 1 1 1 | 9 2 1 2 | 9 46 | (-) 2169 | -0.025579 | | 3 1 1 1 | 13 3 2 2 | 37 47 | (-) 2245 | 0.026167 | | 3 1 1 1 | 15 3 2 2 | 39 47 | (-) 2247 | 0.027295 | | 3 1 1 1 | 16 3 2 2 | 40 47 | (-) 2248 | -0.025565 | | 3 1 1 1 | 19 3 2 2 | 43 47 | (-) 2251 | 0.030802 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9868 Printed all single excitations greater than 0.198381 Printed all double excitations greater than 0.025397 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.9143 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9715 % Double Excitation Contribution (+/-): 0.0053 % / 2.0232 % ||T1||/||T2|| : 6.9496 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 25 | | 0.715703 | | 3 1 | 2 2 | 26 | | -0.584691 | | 3 1 | 3 2 | 27 | | -0.203404 | | 3 1 | 4 2 | 28 | | 0.262287 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 21 1 2 2 | 45 45 | (-) 2157 | 0.037258 | | 3 1 1 1 | 23 1 2 2 | 47 45 | (-) 2159 | 0.039947 | | 3 1 1 1 | 24 1 2 2 | 48 45 | (-) 2160 | -0.036638 | | 3 1 1 1 | 3 2 1 2 | 3 46 | (-) 2163 | 0.049075 | | 3 1 1 1 | 5 2 1 2 | 5 46 | (-) 2165 | 0.035946 | | 3 1 1 1 | 9 2 1 2 | 9 46 | (-) 2169 | -0.032706 | | 3 1 1 1 | 11 2 1 2 | 11 46 | (-) 2171 | -0.029417 | | 3 1 1 1 | 13 3 2 2 | 37 47 | (-) 2245 | -0.028859 | | 3 1 1 1 | 19 3 2 2 | 43 47 | (-) 2251 | -0.033220 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9880 Printed all single excitations greater than 0.197961 Printed all double excitations greater than 0.028485 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.163564 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.163562 4.450759 Converged root to diff. 0.000001 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 1 -7.886019186140057 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.4508 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3874 % Double Excitation Contribution (+/-): 0.0079 % / 1.6047 % ||T1||/||T2|| : 7.8111 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 25 | | 0.673150 | | 3 1 | 2 2 | 26 | | 0.604436 | | 3 1 | 3 2 | 27 | | 0.312104 | | 3 1 | 4 2 | 28 | | -0.221241 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 21 1 2 2 | 45 45 | (-) 2157 | 0.031642 | | 3 1 1 1 | 23 1 2 2 | 47 45 | (-) 2159 | 0.033042 | | 3 1 1 1 | 24 1 2 2 | 48 45 | (-) 2160 | -0.030832 | | 3 1 1 1 | 3 2 1 2 | 3 46 | (-) 2163 | 0.039141 | | 3 1 1 1 | 5 2 1 2 | 5 46 | (-) 2165 | 0.027841 | | 3 1 1 1 | 9 2 1 2 | 9 46 | (-) 2169 | -0.025579 | | 3 1 1 1 | 13 3 2 2 | 37 47 | (-) 2245 | 0.026167 | | 3 1 1 1 | 15 3 2 2 | 39 47 | (-) 2247 | 0.027295 | | 3 1 1 1 | 16 3 2 2 | 40 47 | (-) 2248 | -0.025565 | | 3 1 1 1 | 19 3 2 2 | 43 47 | (-) 2251 | 0.030802 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9868 Printed all single excitations greater than 0.198381 Printed all double excitations greater than 0.025397 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 4262 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= 0.579346 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3035271153 8.2593929527 2 0.5511745554 14.9982225938 3 0.5786818545 15.7467342769 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -7.746054475452109 @@ 4 2 -7.498407035357340 @@ 4 3 -7.470899736302508 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.2594 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.4994 % Double Excitation Contribution : 8.5006 % ||T1||/||T2|| : 3.2808 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 2 | 12 | | 0.946004 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 3 1 2 | 1 47 | 3317 | -0.097606 | | 4 1 1 1 | 3 3 1 2 | 3 47 | 3319 | -0.101045 | | 4 1 1 1 | 4 3 1 2 | 4 47 | 3320 | 0.095694 | | 4 1 1 1 | 7 3 1 2 | 7 47 | 3323 | -0.118614 | | 4 1 1 1 | 9 3 1 2 | 9 47 | 3325 | -0.084236 | | 4 1 1 1 | 10 3 1 2 | 10 47 | 3326 | -0.075418 | | 4 1 1 1 | 2 3 2 2 | 13 47 | 3329 | 0.078362 | | 4 1 1 1 | 4 3 2 2 | 15 47 | 3331 | 0.073898 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9810 Printed all single excitations greater than 0.191311 Printed all double excitations greater than 0.058312 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.9982 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 63.7308 % Double Excitation Contribution : 36.2692 % ||T1||/||T2|| : 1.3256 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 2 2 | 13 | | 0.483571 | | 4 1 | 3 2 | 14 | | 0.615207 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 2 2 | 25 25 | 1177 | -0.121833 | | 3 2 1 1 | 2 1 2 2 | 26 25 | 1178 | -0.156088 | | 3 2 1 1 | 3 1 2 2 | 27 25 | 1179 | -0.124700 | | 3 2 1 1 | 1 2 2 2 | 25 26 | 1225 | -0.156088 | | 3 2 1 1 | 2 2 2 2 | 26 26 | 1226 | -0.191205 | | 3 2 1 1 | 3 2 2 2 | 27 26 | 1227 | -0.163118 | | 3 2 1 1 | 1 3 2 2 | 25 27 | 1273 | -0.124700 | | 3 2 1 1 | 2 3 2 2 | 26 27 | 1274 | -0.163118 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.8926 Printed all single excitations greater than 0.159663 Printed all double excitations greater than 0.120448 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.7467 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 79.8178 % Double Excitation Contribution : 20.1822 % ||T1||/||T2|| : 1.9887 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 2 2 | 13 | | 0.816902 | | 4 1 | 3 2 | 14 | | -0.356044 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 2 2 | 25 25 | 1177 | 0.098738 | | 3 2 1 1 | 2 1 2 2 | 26 25 | 1178 | 0.107407 | | 3 2 1 1 | 3 1 2 2 | 27 25 | 1179 | 0.098614 | | 3 2 1 1 | 1 2 2 2 | 25 26 | 1225 | 0.107407 | | 3 2 1 1 | 2 2 2 2 | 26 26 | 1226 | 0.096229 | | 3 2 1 1 | 3 2 2 2 | 27 26 | 1227 | 0.101083 | | 3 2 1 1 | 1 3 2 2 | 25 27 | 1273 | 0.098614 | | 3 2 1 1 | 2 3 2 2 | 26 27 | 1274 | 0.101083 | | 3 2 1 1 | 3 3 2 2 | 27 27 | 1275 | 0.095239 | | 4 1 1 1 | 1 7 1 2 | 1 51 | 3405 | -0.093870 | | 4 1 1 1 | 3 7 1 2 | 3 51 | 3407 | -0.095701 | | 4 1 1 1 | 4 7 1 2 | 4 51 | 3408 | 0.090720 | | 4 1 1 1 | 7 7 1 2 | 7 51 | 3411 | -0.101982 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9601 Printed all single excitations greater than 0.178682 Printed all double excitations greater than 0.089849 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= 0.578682 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.303527 8.259393 2 0.551175 14.998229 3 0.578682 15.746737 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 -7.470899625945219 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.2594 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.4994 % Double Excitation Contribution : 8.5006 % ||T1||/||T2|| : 3.2808 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 2 | 12 | | 0.946004 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 3 1 2 | 1 47 | 3317 | -0.097606 | | 4 1 1 1 | 3 3 1 2 | 3 47 | 3319 | -0.101045 | | 4 1 1 1 | 4 3 1 2 | 4 47 | 3320 | 0.095694 | | 4 1 1 1 | 7 3 1 2 | 7 47 | 3323 | -0.118614 | | 4 1 1 1 | 9 3 1 2 | 9 47 | 3325 | -0.084236 | | 4 1 1 1 | 10 3 1 2 | 10 47 | 3326 | -0.075418 | | 4 1 1 1 | 2 3 2 2 | 13 47 | 3329 | 0.078362 | | 4 1 1 1 | 4 3 2 2 | 15 47 | 3331 | 0.073898 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9810 Printed all single excitations greater than 0.191311 Printed all double excitations greater than 0.058312 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.9982 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 63.7310 % Double Excitation Contribution : 36.2690 % ||T1||/||T2|| : 1.3256 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 2 2 | 13 | | 0.483575 | | 4 1 | 3 2 | 14 | | 0.615205 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 2 2 | 25 25 | 1177 | -0.121832 | | 3 2 1 1 | 2 1 2 2 | 26 25 | 1178 | -0.156087 | | 3 2 1 1 | 3 1 2 2 | 27 25 | 1179 | -0.124700 | | 3 2 1 1 | 1 2 2 2 | 25 26 | 1225 | -0.156087 | | 3 2 1 1 | 2 2 2 2 | 26 26 | 1226 | -0.191204 | | 3 2 1 1 | 3 2 2 2 | 27 26 | 1227 | -0.163117 | | 3 2 1 1 | 1 3 2 2 | 25 27 | 1273 | -0.124700 | | 3 2 1 1 | 2 3 2 2 | 26 27 | 1274 | -0.163117 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.8926 Printed all single excitations greater than 0.159663 Printed all double excitations greater than 0.120447 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.7467 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 79.8176 % Double Excitation Contribution : 20.1824 % ||T1||/||T2|| : 1.9887 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 2 2 | 13 | | 0.816900 | | 4 1 | 3 2 | 14 | | -0.356047 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 2 2 | 25 25 | 1177 | 0.098739 | | 3 2 1 1 | 2 1 2 2 | 26 25 | 1178 | 0.107407 | | 3 2 1 1 | 3 1 2 2 | 27 25 | 1179 | 0.098615 | | 3 2 1 1 | 1 2 2 2 | 25 26 | 1225 | 0.107408 | | 3 2 1 1 | 2 2 2 2 | 26 26 | 1226 | 0.096230 | | 3 2 1 1 | 3 2 2 2 | 27 26 | 1227 | 0.101084 | | 3 2 1 1 | 1 3 2 2 | 25 27 | 1273 | 0.098615 | | 3 2 1 1 | 2 3 2 2 | 26 27 | 1274 | 0.101084 | | 3 2 1 1 | 3 3 2 2 | 27 27 | 1275 | 0.095239 | | 4 1 1 1 | 1 7 1 2 | 1 51 | 3405 | -0.093870 | | 4 1 1 1 | 3 7 1 2 | 3 51 | 3407 | -0.095701 | | 4 1 1 1 | 4 7 1 2 | 4 51 | 3408 | 0.090720 | | 4 1 1 1 | 7 7 1 2 | 7 51 | 3411 | -0.101982 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9601 Printed all single excitations greater than 0.178681 Printed all double excitations greater than 0.089850 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= 0.551175 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.303528 8.259415 2 0.551185 14.998507 Converged root to diff. -0.000010 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -7.498396589909900 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.2594 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.4994 % Double Excitation Contribution : 8.5006 % ||T1||/||T2|| : 3.2808 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 2 | 12 | | 0.946005 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 3 1 2 | 1 47 | 3317 | -0.097606 | | 4 1 1 1 | 3 3 1 2 | 3 47 | 3319 | -0.101046 | | 4 1 1 1 | 4 3 1 2 | 4 47 | 3320 | 0.095694 | | 4 1 1 1 | 7 3 1 2 | 7 47 | 3323 | -0.118614 | | 4 1 1 1 | 9 3 1 2 | 9 47 | 3325 | -0.084236 | | 4 1 1 1 | 10 3 1 2 | 10 47 | 3326 | -0.075418 | | 4 1 1 1 | 2 3 2 2 | 13 47 | 3329 | 0.078362 | | 4 1 1 1 | 4 3 2 2 | 15 47 | 3331 | 0.073898 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9810 Printed all single excitations greater than 0.191311 Printed all double excitations greater than 0.058312 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.9985 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 63.7310 % Double Excitation Contribution : 36.2690 % ||T1||/||T2|| : 1.3256 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 2 2 | 13 | | 0.483576 | | 4 1 | 3 2 | 14 | | 0.615205 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 2 2 | 25 25 | 1177 | -0.121832 | | 3 2 1 1 | 2 1 2 2 | 26 25 | 1178 | -0.156087 | | 3 2 1 1 | 3 1 2 2 | 27 25 | 1179 | -0.124700 | | 3 2 1 1 | 1 2 2 2 | 25 26 | 1225 | -0.156087 | | 3 2 1 1 | 2 2 2 2 | 26 26 | 1226 | -0.191204 | | 3 2 1 1 | 3 2 2 2 | 27 26 | 1227 | -0.163117 | | 3 2 1 1 | 1 3 2 2 | 25 27 | 1273 | -0.124700 | | 3 2 1 1 | 2 3 2 2 | 26 27 | 1274 | -0.163117 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.8926 Printed all single excitations greater than 0.159663 Printed all double excitations greater than 0.120447 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.303528 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.303535 8.259609 Converged root to diff. -0.000007 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -7.746046538282699 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.2596 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.5051 % Double Excitation Contribution : 8.4949 % ||T1||/||T2|| : 3.2820 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 2 | 12 | | 0.946035 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 3 1 2 | 1 47 | 3317 | -0.097541 | | 4 1 1 1 | 3 3 1 2 | 3 47 | 3319 | -0.100985 | | 4 1 1 1 | 4 3 1 2 | 4 47 | 3320 | 0.095661 | | 4 1 1 1 | 7 3 1 2 | 7 47 | 3323 | -0.118575 | | 4 1 1 1 | 9 3 1 2 | 9 47 | 3325 | -0.084227 | | 4 1 1 1 | 10 3 1 2 | 10 47 | 3326 | -0.075391 | | 4 1 1 1 | 2 3 2 2 | 13 47 | 3329 | 0.078352 | | 4 1 1 1 | 4 3 2 2 | 15 47 | 3331 | 0.073899 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9810 Printed all single excitations greater than 0.191317 Printed all double excitations greater than 0.058292 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 8502 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= 0.583377 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3033577010 8.2547829547 2 0.5630894200 15.3224425512 3 0.5833187539 15.8729107299 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -7.746223889768542 @@ 4 2 -7.486492170793071 @@ 4 3 -7.466262836835119 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.2548 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8854 % Double Excitation Contribution (+/-): 0.0045 % / 2.1101 % ||T1||/||T2|| : 6.8037 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 2 | 12 | | 0.977763 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 3 1 2 | 1 47 | (-) 3317 | 0.049689 | | 4 1 1 1 | 3 3 1 2 | 3 47 | (-) 3319 | 0.051625 | | 4 1 1 1 | 4 3 1 2 | 4 47 | (-) 3320 | -0.048256 | | 4 1 1 1 | 7 3 1 2 | 7 47 | (-) 3323 | 0.060852 | | 4 1 1 1 | 9 3 1 2 | 9 47 | (-) 3325 | 0.043156 | | 4 1 1 1 | 10 3 1 2 | 10 47 | (-) 3326 | 0.039004 | | 4 1 1 1 | 2 3 2 2 | 13 47 | (-) 3329 | -0.040133 | | 4 1 1 1 | 4 3 2 2 | 15 47 | (-) 3331 | -0.038103 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9867 Printed all single excitations greater than 0.197874 Printed all double excitations greater than 0.029083 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.3224 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9404 % Double Excitation Contribution (+/-): 0.0057 % / 2.0538 % ||T1||/||T2|| : 6.8960 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 2 2 | 13 | | 0.752848 | | 4 1 | 3 2 | 14 | | 0.619987 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 7 1 2 | 1 51 | (-) 3405 | 0.038231 | | 4 1 1 1 | 3 7 1 2 | 3 51 | (-) 3407 | 0.039278 | | 4 1 1 1 | 4 7 1 2 | 4 51 | (-) 3408 | -0.037373 | | 4 1 1 1 | 7 7 1 2 | 7 51 | (-) 3411 | 0.043610 | | 4 1 1 1 | 9 7 1 2 | 9 51 | (-) 3413 | 0.029999 | | 4 1 1 1 | 10 7 1 2 | 10 51 | (-) 3414 | 0.031573 | | 4 1 1 1 | 1 11 1 2 | 1 55 | (-) 3493 | 0.030073 | | 4 1 1 1 | 3 11 1 2 | 3 55 | (-) 3495 | 0.030552 | | 4 1 1 1 | 7 11 1 2 | 7 55 | (-) 3499 | 0.034070 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9810 Printed all single excitations greater than 0.197930 Printed all double excitations greater than 0.028702 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.8729 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8865 % Double Excitation Contribution (+/-): 0.0054 % / 2.1080 % ||T1||/||T2|| : 6.8056 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 2 2 | 13 | | -0.626881 | | 4 1 | 3 2 | 14 | | 0.761157 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 7 1 2 | 1 51 | (-) 3405 | -0.032429 | | 4 1 1 1 | 3 7 1 2 | 3 51 | (-) 3407 | -0.033508 | | 4 1 1 1 | 4 7 1 2 | 4 51 | (-) 3408 | 0.032106 | | 4 1 1 1 | 7 7 1 2 | 7 51 | (-) 3411 | -0.038135 | | 4 1 1 1 | 1 11 1 2 | 1 55 | (-) 3493 | 0.036721 | | 4 1 1 1 | 3 11 1 2 | 3 55 | (-) 3495 | 0.037961 | | 4 1 1 1 | 4 11 1 2 | 4 55 | (-) 3496 | -0.034580 | | 4 1 1 1 | 7 11 1 2 | 7 55 | (-) 3499 | 0.044402 | | 4 1 1 1 | 9 11 1 2 | 9 55 | (-) 3501 | 0.031740 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9919 Printed all single excitations greater than 0.197875 Printed all double excitations greater than 0.029076 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= 0.583319 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.303358 8.254783 2 0.563089 15.322443 3 0.583319 15.872911 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 -7.466262838172906 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.2548 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8854 % Double Excitation Contribution (+/-): 0.0045 % / 2.1101 % ||T1||/||T2|| : 6.8037 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 2 | 12 | | 0.977763 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 3 1 2 | 1 47 | (-) 3317 | 0.049689 | | 4 1 1 1 | 3 3 1 2 | 3 47 | (-) 3319 | 0.051625 | | 4 1 1 1 | 4 3 1 2 | 4 47 | (-) 3320 | -0.048256 | | 4 1 1 1 | 7 3 1 2 | 7 47 | (-) 3323 | 0.060852 | | 4 1 1 1 | 9 3 1 2 | 9 47 | (-) 3325 | 0.043156 | | 4 1 1 1 | 10 3 1 2 | 10 47 | (-) 3326 | 0.039004 | | 4 1 1 1 | 2 3 2 2 | 13 47 | (-) 3329 | -0.040133 | | 4 1 1 1 | 4 3 2 2 | 15 47 | (-) 3331 | -0.038103 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9867 Printed all single excitations greater than 0.197874 Printed all double excitations greater than 0.029083 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.3224 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9404 % Double Excitation Contribution (+/-): 0.0057 % / 2.0538 % ||T1||/||T2|| : 6.8960 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 2 2 | 13 | | 0.752848 | | 4 1 | 3 2 | 14 | | 0.619987 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 7 1 2 | 1 51 | (-) 3405 | 0.038231 | | 4 1 1 1 | 3 7 1 2 | 3 51 | (-) 3407 | 0.039278 | | 4 1 1 1 | 4 7 1 2 | 4 51 | (-) 3408 | -0.037373 | | 4 1 1 1 | 7 7 1 2 | 7 51 | (-) 3411 | 0.043610 | | 4 1 1 1 | 9 7 1 2 | 9 51 | (-) 3413 | 0.029999 | | 4 1 1 1 | 10 7 1 2 | 10 51 | (-) 3414 | 0.031573 | | 4 1 1 1 | 1 11 1 2 | 1 55 | (-) 3493 | 0.030073 | | 4 1 1 1 | 3 11 1 2 | 3 55 | (-) 3495 | 0.030552 | | 4 1 1 1 | 7 11 1 2 | 7 55 | (-) 3499 | 0.034070 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9810 Printed all single excitations greater than 0.197930 Printed all double excitations greater than 0.028702 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.8729 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8865 % Double Excitation Contribution (+/-): 0.0054 % / 2.1080 % ||T1||/||T2|| : 6.8056 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 2 2 | 13 | | -0.626881 | | 4 1 | 3 2 | 14 | | 0.761157 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 7 1 2 | 1 51 | (-) 3405 | -0.032429 | | 4 1 1 1 | 3 7 1 2 | 3 51 | (-) 3407 | -0.033508 | | 4 1 1 1 | 4 7 1 2 | 4 51 | (-) 3408 | 0.032106 | | 4 1 1 1 | 7 7 1 2 | 7 51 | (-) 3411 | -0.038135 | | 4 1 1 1 | 1 11 1 2 | 1 55 | (-) 3493 | 0.036721 | | 4 1 1 1 | 3 11 1 2 | 3 55 | (-) 3495 | 0.037961 | | 4 1 1 1 | 4 11 1 2 | 4 55 | (-) 3496 | -0.034580 | | 4 1 1 1 | 7 11 1 2 | 7 55 | (-) 3499 | 0.044402 | | 4 1 1 1 | 9 11 1 2 | 9 55 | (-) 3501 | 0.031740 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9919 Printed all single excitations greater than 0.197875 Printed all double excitations greater than 0.029076 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= 0.563089 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.303357 8.254768 2 0.563089 15.322430 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 -7.486492618193541 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.2548 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8854 % Double Excitation Contribution (+/-): 0.0045 % / 2.1101 % ||T1||/||T2|| : 6.8037 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 2 | 12 | | 0.977763 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 3 1 2 | 1 47 | (-) 3317 | 0.049689 | | 4 1 1 1 | 3 3 1 2 | 3 47 | (-) 3319 | 0.051625 | | 4 1 1 1 | 4 3 1 2 | 4 47 | (-) 3320 | -0.048256 | | 4 1 1 1 | 7 3 1 2 | 7 47 | (-) 3323 | 0.060852 | | 4 1 1 1 | 9 3 1 2 | 9 47 | (-) 3325 | 0.043156 | | 4 1 1 1 | 10 3 1 2 | 10 47 | (-) 3326 | 0.039004 | | 4 1 1 1 | 2 3 2 2 | 13 47 | (-) 3329 | -0.040133 | | 4 1 1 1 | 4 3 2 2 | 15 47 | (-) 3331 | -0.038103 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9867 Printed all single excitations greater than 0.197874 Printed all double excitations greater than 0.029083 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.3224 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9404 % Double Excitation Contribution (+/-): 0.0057 % / 2.0538 % ||T1||/||T2|| : 6.8960 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 2 2 | 13 | | 0.752848 | | 4 1 | 3 2 | 14 | | 0.619987 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 7 1 2 | 1 51 | (-) 3405 | 0.038231 | | 4 1 1 1 | 3 7 1 2 | 3 51 | (-) 3407 | 0.039278 | | 4 1 1 1 | 4 7 1 2 | 4 51 | (-) 3408 | -0.037373 | | 4 1 1 1 | 7 7 1 2 | 7 51 | (-) 3411 | 0.043610 | | 4 1 1 1 | 9 7 1 2 | 9 51 | (-) 3413 | 0.029999 | | 4 1 1 1 | 10 7 1 2 | 10 51 | (-) 3414 | 0.031573 | | 4 1 1 1 | 1 11 1 2 | 1 55 | (-) 3493 | 0.030073 | | 4 1 1 1 | 3 11 1 2 | 3 55 | (-) 3495 | 0.030552 | | 4 1 1 1 | 7 11 1 2 | 7 55 | (-) 3499 | 0.034070 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9810 Printed all single excitations greater than 0.197930 Printed all double excitations greater than 0.028702 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.303357 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.303351 8.254587 Converged root to diff. 0.000007 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -7.746231080855035 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.2546 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8854 % Double Excitation Contribution (+/-): 0.0045 % / 2.1101 % ||T1||/||T2|| : 6.8037 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 2 | 12 | | 0.977763 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 3 1 2 | 1 47 | (-) 3317 | 0.049689 | | 4 1 1 1 | 3 3 1 2 | 3 47 | (-) 3319 | 0.051625 | | 4 1 1 1 | 4 3 1 2 | 4 47 | (-) 3320 | -0.048256 | | 4 1 1 1 | 7 3 1 2 | 7 47 | (-) 3323 | 0.060852 | | 4 1 1 1 | 9 3 1 2 | 9 47 | (-) 3325 | 0.043156 | | 4 1 1 1 | 10 3 1 2 | 10 47 | (-) 3326 | 0.039004 | | 4 1 1 1 | 2 3 2 2 | 13 47 | (-) 3329 | -0.040133 | | 4 1 1 1 | 4 3 2 2 | 15 47 | (-) 3331 | -0.038103 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9867 Printed all single excitations greater than 0.197874 Printed all double excitations greater than 0.029083 ******************************************************************************* ******************************************************************************* * * * * * SUMMARY OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* Total SCF energy: -7.9788000933 Total MP2 energy: -8.0376974217 Total CC2 energy: -8.0378017034 +=============================================================================+ | sym. | Exci. | CC2 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.1515504 | 4.12390 | 33261.478 | 96.07 | | ^1A1 | 2 | 0.2368942 | 6.44622 | 51992.273 | 95.76 | | ^1A1 | 3 | 0.2536339 | 6.90173 | 55666.199 | 96.14 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.1338387 | 3.64194 | 29374.192 | 99.48 | | ^3A1 | 2 | 0.2211505 | 6.01781 | 48536.931 | 99.28 | | ^3A1 | 3 | 0.2481844 | 6.75344 | 54470.188 | 98.88 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.1877520 | 5.10899 | 41206.800 | 95.50 | | ^1B1 | 2 | 0.2659186 | 7.23601 | 58362.385 | 95.58 | | ^1B1 | 3 | 0.3127834 | 8.51127 | 68648.032 | 95.96 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.1693107 | 4.60718 | 37159.404 | 99.44 | | ^3B1 | 2 | 0.2591942 | 7.05303 | 56886.553 | 98.96 | | ^3B1 | 3 | 0.3006366 | 8.18074 | 65982.113 | 99.17 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.1877520 | 5.10899 | 41206.800 | 95.50 | | ^1B2 | 2 | 0.2659186 | 7.23601 | 58362.385 | 95.58 | | ^1B2 | 3 | 0.3127834 | 8.51127 | 68648.032 | 95.96 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.1693107 | 4.60718 | 37159.404 | 99.44 | | ^3B2 | 2 | 0.2591942 | 7.05303 | 56886.553 | 98.96 | | ^3B2 | 3 | 0.3006366 | 8.18074 | 65982.113 | 99.17 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.3104497 | 8.44777 | 68135.833 | 95.60 | | ^1A2 | 2 | 0.5713318 | 15.54673 | 125392.826 | 95.05 | | ^1A2 | 3 | 0.5931870 | 16.14144 | 130189.490 | 95.61 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.3113265 | 8.47163 | 68328.278 | 99.12 | | ^3A2 | 2 | 0.5713775 | 15.54797 | 125402.864 | 99.21 | | ^3A2 | 3 | 0.5918823 | 16.10594 | 129903.147 | 99.19 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -7.8862512588 2 ^1A1 -7.8009074769 3 ^1A1 -7.7841678379 1 ^3A1 -7.9039630365 2 ^3A1 -7.8166511738 3 ^3A1 -7.7896172645 1 ^1B1 -7.8500497083 2 ^1B1 -7.7718831103 3 ^1B1 -7.7250182535 1 ^3B1 -7.8684909977 2 ^3B1 -7.7786074936 3 ^3B1 -7.7371650752 1 ^1B2 -7.8500497083 2 ^1B2 -7.7718831103 3 ^1B2 -7.7250182535 1 ^3B2 -7.8684909977 2 ^3B2 -7.7786074936 3 ^3B2 -7.7371650752 1 ^1A2 -7.7273520010 2 ^1A2 -7.4664699464 3 ^1A2 -7.4446147350 1 ^3A2 -7.7264751573 2 ^3A2 -7.4664242068 3 ^3A2 -7.4459194081 Total SCF energy: -7.9788000933 Total RSTAR energy: -8.0378017034 Total CCSD energy: -8.0494358921 +=============================================================================+ | sym. | Exci. | CCSD Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.1429829 | 3.89076 | 31381.117 | 91.46 | | ^1A1 | 2 | 0.2301877 | 6.26373 | 50520.367 | 91.64 | | ^1A1 | 3 | 0.2481043 | 6.75126 | 54452.591 | 92.67 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.1301428 | 3.54137 | 28563.047 | 98.76 | | ^3A1 | 2 | 0.2169371 | 5.90316 | 47612.183 | 98.40 | | ^3A1 | 3 | 0.2434861 | 6.62560 | 53439.031 | 97.97 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.1794845 | 4.88402 | 39392.288 | 91.08 | | ^1B1 | 2 | 0.2598835 | 7.07179 | 57037.842 | 91.82 | | ^1B1 | 3 | 0.3047928 | 8.29383 | 66894.292 | 91.63 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.1636148 | 4.45218 | 35909.293 | 98.42 | | ^3B1 | 2 | 0.2541395 | 6.91549 | 55777.180 | 98.00 | | ^3B1 | 3 | 0.2939443 | 7.99863 | 64513.309 | 98.08 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.1794845 | 4.88402 | 39392.288 | 91.08 | | ^1B2 | 2 | 0.2598835 | 7.07179 | 57037.842 | 91.82 | | ^1B2 | 3 | 0.3047928 | 8.29383 | 66894.292 | 91.63 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.1636148 | 4.45218 | 35909.293 | 98.42 | | ^3B2 | 2 | 0.2541395 | 6.91549 | 55777.180 | 98.00 | | ^3B2 | 3 | 0.2939443 | 7.99863 | 64513.309 | 98.08 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.3035859 | 8.26099 | 66629.412 | 91.62 | | ^1A2 | 2 | 0.5527680 | 15.04158 | 121318.542 | 68.16 | | ^1A2 | 3 | 0.5793455 | 15.76479 | 127151.642 | 81.67 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.3033863 | 8.25556 | 66585.589 | 97.92 | | ^3A2 | 2 | 0.5631399 | 15.32382 | 123594.922 | 97.98 | | ^3A2 | 3 | 0.5833770 | 15.87450 | 128036.453 | 97.93 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -7.9064529993 2 ^1A1 -7.8192481628 3 ^1A1 -7.8013316302 1 ^3A1 -7.9192930752 2 ^3A1 -7.8324988223 3 ^3A1 -7.8059497476 1 ^1B1 -7.8699514215 2 ^1B1 -7.7895523580 3 ^1B1 -7.7446430704 1 ^3B1 -7.8858211108 2 ^3B1 -7.7952963578 3 ^3B1 -7.7554916251 1 ^1B2 -7.8699514215 2 ^1B2 -7.7895523580 3 ^1B2 -7.7446430704 1 ^3B2 -7.8858211108 2 ^3B2 -7.7952963578 3 ^3B2 -7.7554916251 1 ^1A2 -7.7458499487 2 ^1A2 -7.4966679369 3 ^1A2 -7.4700903764 1 ^3A2 -7.7460496229 2 ^3A2 -7.4862959877 3 ^3A2 -7.4660588813 Total SCF energy: -7.9788000933 Total RSTAR energy: -8.0494358921 Total CC3 energy: -8.0495815908 +=============================================================================+ | sym. | Exci. | CC3 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.1426951 | 3.88293 | 31317.947 | 91.26 | | ^1A1 | 2 | 0.2301302 | 6.26216 | 50507.745 | 91.54 | | ^1A1 | 3 | 0.2480138 | 6.74880 | 54432.737 | 92.56 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.1301229 | 3.54082 | 28558.675 | 98.74 | | ^3A1 | 2 | 0.2169329 | 5.90305 | 47611.275 | 98.38 | | ^3A1 | 3 | 0.2434432 | 6.62443 | 53429.607 | 97.94 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.1793294 | 4.87980 | 39358.246 | 90.94 | | ^1B1 | 2 | 0.2597928 | 7.06932 | 57017.933 | 91.70 | | ^1B1 | 3 | 0.3047403 | 8.29240 | 66882.757 | 91.53 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.1635624 | 4.45076 | 35897.798 | 98.39 | | ^3B1 | 2 | 0.2540952 | 6.91428 | 55767.447 | 97.97 | | ^3B1 | 3 | 0.2939084 | 7.99765 | 64505.438 | 98.04 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.1793294 | 4.87980 | 39358.246 | 90.94 | | ^1B2 | 2 | 0.2597928 | 7.06932 | 57017.933 | 91.70 | | ^1B2 | 3 | 0.3047403 | 8.29240 | 66882.757 | 91.53 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.1635624 | 4.45076 | 35897.798 | 98.39 | | ^3B2 | 2 | 0.2540952 | 6.91428 | 55767.447 | 97.97 | | ^3B2 | 3 | 0.2939084 | 7.99765 | 64505.438 | 98.04 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.3035351 | 8.25961 | 66618.243 | 91.51 | | ^1A2 | 2 | 0.5511850 | 14.99851 | 120971.124 | 63.73 | | ^1A2 | 3 | 0.5786820 | 15.74674 | 127006.010 | 79.82 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.3033505 | 8.25459 | 66577.741 | 97.89 | | ^3A2 | 2 | 0.5630890 | 15.32243 | 123583.744 | 97.94 | | ^3A2 | 3 | 0.5833188 | 15.87291 | 128023.667 | 97.89 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -7.9068865224 2 ^1A1 -7.8194513683 3 ^1A1 -7.8015677910 1 ^3A1 -7.9194586934 2 ^3A1 -7.8326486559 3 ^3A1 -7.8061383872 1 ^1B1 -7.8702522249 2 ^1B1 -7.7897887698 3 ^1B1 -7.7448413241 1 ^3B1 -7.8860191861 2 ^3B1 -7.7954864026 3 ^3B1 -7.7556731848 1 ^1B2 -7.8702522249 2 ^1B2 -7.7897887698 3 ^1B2 -7.7448413241 1 ^3B2 -7.8860191861 2 ^3B2 -7.7954864026 3 ^3B2 -7.7556731848 1 ^1A2 -7.7460465383 2 ^1A2 -7.4983965899 3 ^1A2 -7.4708996259 1 ^3A2 -7.7462310809 2 ^3A2 -7.4864926182 3 ^3A2 -7.4662628382 1 a.u. = 27.21138 eV. 1 a.u. = 219474.62934 cm-1. ******************************************************************************* ******************************************************************************* * * * * * END OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* CPU and wall time for CC : 2852.409 727.579 Date and time (Linux) : Sat Jan 18 07:49:02 2020 Host name : nazare095.cluster .-------------------------------------. | End of Coupled Cluster Section (CC) | `-------------------------------------' Total CPU time used in DALTON: 47 minutes 36 seconds Total wall time used in DALTON: 12 minutes 9 seconds Date and time (Linux) : Sat Jan 18 07:49:02 2020 Host name : nazare095.cluster