************************************************************************ *************** Dalton - An Electronic Structure Program *************** ************************************************************************ This is output from DALTON release Dalton2017.alpha (2017) ( Web site: http://daltonprogram.org ) ---------------------------------------------------------------------------- NOTE: Dalton is an experimental code for the evaluation of molecular properties using (MC)SCF, DFT, CI, and CC wave functions. The authors accept no responsibility for the performance of the code or for the correctness of the results. The code (in whole or part) is provided under a licence and is not to be reproduced for further distribution without the written permission of the authors or their representatives. See the home page "http://daltonprogram.org" for further information. If results obtained with this code are published, the appropriate citations would be both of: K. Aidas, C. Angeli, K. L. Bak, V. Bakken, R. Bast, L. Boman, O. Christiansen, R. Cimiraglia, S. Coriani, P. Dahle, E. K. Dalskov, U. Ekstroem, T. Enevoldsen, J. J. Eriksen, P. Ettenhuber, B. Fernandez, L. Ferrighi, H. Fliegl, L. Frediani, K. Hald, A. Halkier, C. Haettig, H. Heiberg, T. Helgaker, A. C. Hennum, H. Hettema, E. Hjertenaes, S. Hoest, I.-M. Hoeyvik, M. F. Iozzi, B. Jansik, H. J. Aa. Jensen, D. Jonsson, P. Joergensen, J. Kauczor, S. Kirpekar, T. Kjaergaard, W. Klopper, S. Knecht, R. Kobayashi, H. Koch, J. Kongsted, A. Krapp, K. Kristensen, A. Ligabue, O. B. Lutnaes, J. I. Melo, K. V. Mikkelsen, R. H. Myhre, C. Neiss, C. B. Nielsen, P. Norman, J. Olsen, J. M. H. Olsen, A. Osted, M. J. Packer, F. Pawlowski, T. B. Pedersen, P. F. Provasi, S. Reine, Z. Rinkevicius, T. A. Ruden, K. Ruud, V. Rybkin, P. Salek, C. C. M. Samson, A. Sanchez de Meras, T. Saue, S. P. A. Sauer, B. Schimmelpfennig, K. Sneskov, A. H. Steindal, K. O. Sylvester-Hvid, P. R. Taylor, A. M. Teale, E. I. Tellgren, D. P. Tew, A. J. Thorvaldsen, L. Thoegersen, O. Vahtras, M. A. Watson, D. J. D. Wilson, M. Ziolkowski and H. Agren, "The Dalton quantum chemistry program system", WIREs Comput. Mol. Sci. 2014, 4:269–284 (doi: 10.1002/wcms.1172) and Dalton, a Molecular Electronic Structure Program, Release Dalton2017.alpha (2017), see http://daltonprogram.org ---------------------------------------------------------------------------- Authors in alphabetical order (major contribution(s) in parenthesis): Kestutis Aidas, Vilnius University, Lithuania (QM/MM) Celestino Angeli, University of Ferrara, Italy (NEVPT2) Keld L. Bak, UNI-C, Denmark (AOSOPPA, non-adiabatic coupling, magnetic properties) Vebjoern Bakken, University of Oslo, Norway (DALTON; geometry optimizer, symmetry detection) Radovan Bast, UiT The Arctic U. of Norway, Norway (DALTON installation and execution frameworks) Pablo Baudin, University of Valencia, Spain (Cholesky excitation energies) Linus Boman, NTNU, Norway (Cholesky decomposition and subsystems) Ove Christiansen, Aarhus University, Denmark (CC module) Renzo Cimiraglia, University of Ferrara, Italy (NEVPT2) Sonia Coriani, University of Trieste, Italy (CC module, MCD in RESPONS) Janusz Cukras, University of Trieste, Italy (MChD in RESPONS) Paal Dahle, University of Oslo, Norway (Parallelization) Erik K. Dalskov, UNI-C, Denmark (SOPPA) Thomas Enevoldsen, Univ. of Southern Denmark, Denmark (SOPPA) Janus J. Eriksen, Aarhus University, Denmark (Polarizable embedding model, TDA) Rasmus Faber, University of Copenhagen, Denmark (Vib.avg. NMR with SOPPA, parallel AO-SOPPA) Berta Fernandez, U. of Santiago de Compostela, Spain (doublet spin, ESR in RESPONS) Lara Ferrighi, Aarhus University, Denmark (PCM Cubic response) Heike Fliegl, University of Oslo, Norway (CCSD(R12)) Luca Frediani, UiT The Arctic U. of Norway, Norway (PCM) Bin Gao, UiT The Arctic U. of Norway, Norway (Gen1Int library) Christof Haettig, Ruhr-University Bochum, Germany (CC module) Kasper Hald, Aarhus University, Denmark (CC module) Asger Halkier, Aarhus University, Denmark (CC module) Frederik Beyer Hansen, University of Copenhagen, Denmark (Parallel AO-SOPPA) Erik D. Hedegaard, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM) Hanne Heiberg, University of Oslo, Norway (geometry analysis, selected one-electron integrals) Trygve Helgaker, University of Oslo, Norway (DALTON; ABACUS, ERI, DFT modules, London, and much more) Alf Christian Hennum, University of Oslo, Norway (Parity violation) Hinne Hettema, University of Auckland, New Zealand (quadratic response in RESPONS; SIRIUS supersymmetry) Eirik Hjertenaes, NTNU, Norway (Cholesky decomposition) Pi A. B. Haase, University of Copenhagen, Denmark (Triplet AO-SOPPA) Maria Francesca Iozzi, University of Oslo, Norway (RPA) Brano Jansik Technical Univ. of Ostrava Czech Rep. (DFT cubic response) Hans Joergen Aa. Jensen, Univ. of Southern Denmark, Denmark (DALTON; SIRIUS, RESPONS, ABACUS modules, London, and much more) Dan Jonsson, UiT The Arctic U. of Norway, Norway (cubic response in RESPONS module) Poul Joergensen, Aarhus University, Denmark (RESPONS, ABACUS, and CC modules) Maciej Kaminski, University of Warsaw, Poland (CPPh in RESPONS) Joanna Kauczor, Linkoeping University, Sweden (Complex polarization propagator (CPP) module) Sheela Kirpekar, Univ. of Southern Denmark, Denmark (Mass-velocity & Darwin integrals) Wim Klopper, KIT Karlsruhe, Germany (R12 code in CC, SIRIUS, and ABACUS modules) Stefan Knecht, ETH Zurich, Switzerland (Parallel CI and MCSCF) Rika Kobayashi, Australian National Univ., Australia (DIIS in CC, London in MCSCF) Henrik Koch, NTNU, Norway (CC module, Cholesky decomposition) Jacob Kongsted, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM) Andrea Ligabue, University of Modena, Italy (CTOCD, AOSOPPA) Nanna H. List Univ. of Southern Denmark, Denmark (Polarizable embedding model) Ola B. Lutnaes, University of Oslo, Norway (DFT Hessian) Juan I. Melo, University of Buenos Aires, Argentina (LRESC, Relativistic Effects on NMR Shieldings) Kurt V. Mikkelsen, University of Copenhagen, Denmark (MC-SCRF and QM/MM) Rolf H. Myhre, NTNU, Norway (Cholesky, subsystems and ECC2) Christian Neiss, Univ. Erlangen-Nuernberg, Germany (CCSD(R12)) Christian B. Nielsen, University of Copenhagen, Denmark (QM/MM) Patrick Norman, Linkoeping University, Sweden (Cubic response and complex frequency response in RESPONS) Jeppe Olsen, Aarhus University, Denmark (SIRIUS CI/density modules) Jogvan Magnus H. Olsen, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM) Anders Osted, Copenhagen University, Denmark (QM/MM) Martin J. Packer, University of Sheffield, UK (SOPPA) Filip Pawlowski, Kazimierz Wielki University, Poland (CC3) Morten N. Pedersen, Univ. of Southern Denmark, Denmark (Polarizable embedding model) Thomas B. Pedersen, University of Oslo, Norway (Cholesky decomposition) Patricio F. Provasi, University of Northeastern, Argentina (Analysis of coupling constants in localized orbitals) Zilvinas Rinkevicius, KTH Stockholm, Sweden (open-shell DFT, ESR) Elias Rudberg, KTH Stockholm, Sweden (DFT grid and basis info) Torgeir A. Ruden, University of Oslo, Norway (Numerical derivatives in ABACUS) Kenneth Ruud, UiT The Arctic U. of Norway, Norway (DALTON; ABACUS magnetic properties and much more) Pawel Salek, KTH Stockholm, Sweden (DALTON; DFT code) Claire C. M. Samson University of Karlsruhe Germany (Boys localization, r12 integrals in ERI) Alfredo Sanchez de Meras, University of Valencia, Spain (CC module, Cholesky decomposition) Trond Saue, Paul Sabatier University, France (direct Fock matrix construction) Stephan P. A. Sauer, University of Copenhagen, Denmark (SOPPA(CCSD), SOPPA prop., AOSOPPA, vibrational g-factors) Bernd Schimmelpfennig, Forschungszentrum Karlsruhe, Germany (AMFI module) Kristian Sneskov, Aarhus University, Denmark (Polarizable embedding model, QM/MM) Arnfinn H. Steindal, UiT The Arctic U. of Norway, Norway (parallel QM/MM, Polarizable embedding model) Casper Steinmann, Univ. of Southern Denmark, Denmark (QFIT, Polarizable embedding model) K. O. Sylvester-Hvid, University of Copenhagen, Denmark (MC-SCRF) Peter R. Taylor, VLSCI/Univ. of Melbourne, Australia (Symmetry handling ABACUS, integral transformation) Andrew M. Teale, University of Nottingham, England (DFT-AC, DFT-D) David P. Tew, University of Bristol, England (CCSD(R12)) Olav Vahtras, KTH Stockholm, Sweden (triplet response, spin-orbit, ESR, TDDFT, open-shell DFT) David J. Wilson, La Trobe University, Australia (DFT Hessian and DFT magnetizabilities) Hans Agren, KTH Stockholm, Sweden (SIRIUS module, RESPONS, MC-SCRF solvation model) -------------------------------------------------------------------------------- Date and time (Linux) : Sat Jan 18 07:26:54 2020 Host name : nazare108 * Work memory size : 1280000000 = 9.537 gigabytes. * Directories for basis set searches: 1) /home/CEISAM/jacquemin-d/TITOU/LIH/QZ-FC 2) /home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis Compilation information ----------------------- Who compiled | blondel-a Host | jaws.cluster System | Linux-3.10.0-862.9.1.el7.x86_64 CMake generator | Unix Makefiles Processor | x86_64 64-bit integers | ON MPI | OFF Fortran compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/ifort Fortran compiler version | ifort (IFORT) 18.0.3 20180410 C compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/icc C compiler version | icc (ICC) 18.0.3 20180410 C++ compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/icpc C++ compiler version | icpc (ICC) 18.0.3 20180410 Static linking | ON Last Git revision | 9303ffee678b31bc7478a34c517e03bc6fdd0083 Git branch | master Configuration time | 2018-07-26 15:11:23.544354 Content of the .dal input file ---------------------------------- **DALTON INPUT .RUN WAVE FUNCTIONS **INTEGRALS .DIPLEN .DEROVL .DERHAM **WAVE FUNCTIONS .CC *CC INP .CC2 .CCSD .CC3 .FREEZE 1 0 *CCEXCI .NCCEXCI 3 3 3 3 3 3 3 3 **END OF DALTON INPUT Content of the .mol file ---------------------------- BASIS cc-pVQZ CO/Scan Dalton Run w/o symmetry AtomTypes=2 Charge=0 Cartesian Charge=3.0 Atoms=1 Li 0.0000000 0.0000000000 0.000 Charge=1.0 Atoms=1 H 0.00000000 0.0000000000 2.500 ******************************************************************* *********** 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 -0.31400996 Isotope 1 1 : 0.00000000 0.00000000 2.18599004 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 -0.3140099553 H : 4 x 0.0000000000 5 y 0.0000000000 6 z 2.1859900447 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 : 1.322943 0.000000 Max interatomic separation is 1.3229 Angstrom ( 2.5000 Bohr) between atoms 2 and 1, "H " and "Li ". Min HX interatomic separation is 1.3229 Angstrom ( 2.5000 Bohr) Bond distances (Angstrom): -------------------------- atom 1 atom 2 distance ------ ------ -------- bond distance: H Li 1.322943 Principal moments of inertia (u*A**2) and principal axes -------------------------------------------------------- IA 0.000000 0.000000 0.000000 1.000000 IB 1.542324 0.000000 1.000000 0.000000 IC 1.542324 1.000000 0.000000 0.000000 Rotational constants -------------------- @ The molecule is linear. B = 327673.72 MHz ( 10.930019 cm-1) @ Nuclear repulsion energy : 1.200000000000 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 1.24396018 3.16183119 10.54673360 Time used in DERHAM is 0.11 seconds Threshold for neglecting two-electron integrals: 1.00D-12 HERMIT - Number of two-electron integrals written: 3569781 ( 23.0% ) HERMIT - Megabytes written: 40.878 Time used in TWOINT is 2.42 seconds Total CPU time used in HERMIT: 2.72 seconds Total wall time used in HERMIT: 0.70 seconds .----------------------------------. | End of Integral Section (HERMIT) | `----------------------------------' .--------------------------------------------. | Starting in Wave Function Section (SIRIUS) | `--------------------------------------------' NCCEXCI for singlet: 3 3 3 3 NCCEXCI for triplet: 3 3 3 3 *** Output from Huckel module : Using EWMO model: T Using EHT model: F Number of Huckel orbitals each symmetry: 4 1 1 0 EWMO - Energy Weighted Maximum Overlap - is a Huckel type method, which normally is better than Extended Huckel Theory. Reference: Linderberg and Ohrn, Propagators in Quantum Chemistry (Wiley, 1973) Huckel EWMO eigenvalues for symmetry : 1 -2.492609 -0.579178 -0.165884 -0.066328 Huckel EWMO eigenvalues for symmetry : 2 -0.130000 Huckel EWMO eigenvalues for symmetry : 3 -0.130000 ********************************************************************** *SIRIUS* a direct, restricted step, second order MCSCF program * ********************************************************************** Date and time (Linux) : Sat Jan 18 07:26:55 2020 Host name : nazare108 Title lines from ".mol" input file: CO/Scan Dalton Run w/o symmetry Print level on unit LUPRI = 2 is 0 Print level on unit LUW4 = 2 is 5 @ (Integral direct) CC calculation. @ This is a combination run starting with @ a restricted, closed shell Hartree-Fock calculation Initial molecular orbitals are obtained according to ".MOSTART EWMO " input option Wave function specification ============================ For the specification of the Coupled Cluster: see later. @ Wave function type --- CC --- @ Number of closed shell electrons 4 @ Number of electrons in active shells 0 @ Total charge of the molecule 0 @ Spin multiplicity and 2 M_S 1 0 @ Total number of symmetries 4 (point group: C2v) @ Reference state symmetry 1 (irrep name : A1 ) Orbital specifications ====================== @ Abelian symmetry species All | 1 2 3 4 @ | A1 B1 B2 A2 --- | --- --- --- --- @ Total number of orbitals 105 | 46 24 24 11 @ Number of basis functions 105 | 46 24 24 11 ** Automatic occupation of RHF orbitals ** -- Initial occupation of symmetries is determined from extended Huckel guess. -- Initial occupation of symmetries is : @ Occupied SCF orbitals 2 | 2 0 0 0 Maximum number of Fock iterations 0 Maximum number of DIIS iterations 60 Maximum number of QC-SCF iterations 60 Threshold for SCF convergence 1.00D-06 Changes of defaults for CC: --------------------------- -Iterative triple excitations included -Implicit frozen core calculation -Excitation energies calculated *********************************************** ***** DIIS acceleration of SCF iterations ***** *********************************************** C1-DIIS algorithm; max error vectors = 8 Automatic occupation of symmetries with 4 electrons. Iter Total energy Error norm Delta(E) SCF occupation ----------------------------------------------------------------------------- Calculating AOSUPINT (Precalculated AO two-electron integrals are transformed to P-supermatrix elements. Threshold for discarding integrals : 1.00D-12 ) CPU time used in FORMSUP is 0.87 seconds WALL time used in FORMSUP is 0.30 seconds @ 1 -7.93635249978 7.32D-01 -7.94D+00 2 0 0 0 Virial theorem: -V/T = 1.951637 @ MULPOP Li 0.59; H -0.59; 1 Level shift: doubly occupied orbital energies shifted by -2.00D-01 ----------------------------------------------------------------------------- @ 2 -7.97076810666 1.45D-01 -3.44D-02 2 0 0 0 Virial theorem: -V/T = 1.977020 @ MULPOP Li 0.35; H -0.35; 2 Level shift: doubly occupied orbital energies shifted by -5.00D-02 ----------------------------------------------------------------------------- @ 3 -7.97340705089 2.56D-02 -2.64D-03 2 0 0 0 Virial theorem: -V/T = 1.980952 @ MULPOP Li 0.25; H -0.25; 3 Level shift: doubly occupied orbital energies shifted by -1.25D-02 ----------------------------------------------------------------------------- @ 4 -7.97355525723 4.84D-03 -1.48D-04 2 0 0 0 Virial theorem: -V/T = 1.981341 @ MULPOP Li 0.23; H -0.23; ----------------------------------------------------------------------------- @ 5 -7.97356496500 1.14D-03 -9.71D-06 2 0 0 0 Virial theorem: -V/T = 1.981338 @ MULPOP Li 0.23; H -0.23; ----------------------------------------------------------------------------- @ 6 -7.97356569712 2.50D-04 -7.32D-07 2 0 0 0 Virial theorem: -V/T = 1.981352 @ MULPOP Li 0.23; H -0.23; ----------------------------------------------------------------------------- @ 7 -7.97356573542 3.53D-05 -3.83D-08 2 0 0 0 Virial theorem: -V/T = 1.981359 @ MULPOP Li 0.23; H -0.23; ----------------------------------------------------------------------------- @ 8 -7.97356573599 2.76D-06 -5.72D-10 2 0 0 0 Virial theorem: -V/T = 1.981360 @ MULPOP Li 0.23; H -0.23; ----------------------------------------------------------------------------- @ 9 -7.97356573599 3.60D-07 -2.41D-12 2 0 0 0 @ *** DIIS converged in 9 iterations ! @ Converged SCF energy, gradient: -7.973565735991 3.60D-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 -2.42405166 -0.31525321 -0.00098790 0.05173145 0.05813163 0.14626912 0.16970089 0.17984333 0.20903595 0.35202626 0.39013172 0.42821814 0.46083253 0.51031937 0.51909726 0.67694776 0.79387894 0.84036970 0.97102735 0.99970785 1.16470211 1.23415680 2 B1 0.03072896 0.10294300 0.17675514 0.28431472 0.45869450 0.49165923 0.49192761 0.66240899 0.99331385 1.06323486 1.24934342 1.27714526 1.35404306 1.46734654 1.52980442 1.97723824 2.46603625 3.31777058 4.35786338 5.05503366 3 B2 0.03072896 0.10294300 0.17675514 0.28431472 0.45869450 0.49165923 0.49192761 0.66240899 0.99331385 1.06323486 1.24934342 1.27714526 1.35404306 1.46734654 1.52980442 1.97723824 2.46603625 3.31777058 4.35786338 5.05503366 4 A2 0.16970089 0.46083253 0.51031937 0.99970785 1.23415680 1.24762846 1.35838799 1.98181100 2.77511636 6.35549430 8.68451333 E(LUMO) : -0.00098790 au (symmetry 1) - E(HOMO) : -0.31525321 au (symmetry 1) ------------------------------------------ gap : 0.31426530 au --- Writing SIRIFC interface file CPU and wall time for SCF : 1.377 0.429 .-----------------------------------. | --- Final results from SIRIUS --- | `-----------------------------------' @ Spin multiplicity: 1 @ Spatial symmetry: 1 ( irrep A1 in C2v ) @ Total charge of molecule: 0 @ Final HF energy: -7.973565735991 @ Nuclear repulsion: 1.200000000000 @ Electronic energy: -9.173565735991 @ Final gradient norm: 0.000000360168 Date and time (Linux) : Sat Jan 18 07:26:55 2020 Host name : nazare108 INFO: Sorry, plot of MOs with Molden is only implemented for spherical GTOs File label for MO orbitals: 18Jan20 FOCKDIIS (Only coefficients > 0.0100 are printed.) Molecular orbitals for symmetry species 1 (A1 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 Li :s 1.0017 -0.0117 0.0035 0.0582 -0.0137 0.0527 -0.0000 2 Li :s 0.0106 0.2181 0.0771 0.0380 0.0790 0.1167 -0.0000 3 Li :s 0.0040 0.0965 10.1923 25.3098 -27.3353 30.7680 -0.0000 4 Li :s -0.0138 0.3814 -17.4983 -47.1195 45.6168 -54.0682 0.0000 5 Li :s 0.0006 0.0163 2.5193 5.1698 -4.3075 3.8453 -0.0000 6 Li :pz -0.0216 0.0899 -0.0370 0.0073 -0.0327 0.0155 -0.0000 7 Li :pz -0.0082 0.1728 0.2831 -1.2618 -1.9098 -1.1624 0.0000 8 Li :pz -0.0004 0.0581 0.0775 -0.8755 -1.8323 -0.9713 0.0000 9 Li :pz -0.0000 0.0035 -0.5370 1.0402 1.3034 0.5771 -0.0000 10 Li :dxx -0.0002 -0.0038 -0.0326 -0.0146 0.0761 -0.1933 -0.4071 11 Li :dyy -0.0002 -0.0038 -0.0326 -0.0146 0.0761 -0.1933 0.4071 12 Li :dzz -0.0080 0.0182 0.0515 -0.2921 -0.2486 0.0416 0.0000 13 Li :dxx -0.0022 -0.0220 0.1213 0.2365 -0.1690 1.1042 1.8267 14 Li :dyy -0.0022 -0.0220 0.1213 0.2365 -0.1690 1.1042 -1.8267 15 Li :dzz 0.0009 -0.0176 -0.0500 0.7194 0.1933 -0.9125 0.0000 16 Li :dxx 0.0020 -0.0352 1.8875 5.2268 -4.9571 5.8191 -0.9075 17 Li :dyy 0.0020 -0.0352 1.8875 5.2268 -4.9571 5.8191 0.9075 18 Li :dzz 0.0011 -0.0258 2.0063 4.9024 -5.2278 7.1299 -0.0000 19 Li :fxxz 0.0002 -0.0019 -0.0151 0.0549 0.0735 0.0687 -0.0137 20 Li :fyyz 0.0002 -0.0019 -0.0151 0.0549 0.0735 0.0687 0.0137 21 Li :fzzz -0.0033 0.0064 0.0060 -0.0215 -0.0389 -0.0340 0.0000 22 Li :fxxz 0.0006 -0.0070 -0.0394 0.1416 0.2124 0.2185 0.0415 23 Li :fyyz 0.0006 -0.0070 -0.0394 0.1416 0.2124 0.2185 -0.0415 24 Li :fzzz -0.0000 -0.0047 -0.0252 0.0971 0.1428 0.1854 -0.0000 25 Li :g500 0.0003 0.0004 -0.0074 0.0016 0.0149 -0.0607 -0.1390 26 Li :g500 0.0006 0.0008 -0.0149 0.0033 0.0297 -0.1214 0.0000 27 Li :g500 -0.0000 0.0018 0.0031 -0.0496 -0.0210 0.0157 -0.1393 28 Li :g500 0.0003 0.0004 -0.0074 0.0016 0.0149 -0.0607 0.1390 29 Li :g500 -0.0000 0.0018 0.0031 -0.0496 -0.0210 0.0157 0.1393 30 Li :g500 -0.0010 0.0032 0.0155 -0.0680 -0.0614 0.0574 0.0000 31 H :s 0.0197 0.8137 -0.1207 -0.0731 -0.1073 0.1548 0.0000 32 H :s -0.0021 -0.0321 0.0122 -0.0361 -0.0472 -0.0900 0.0000 33 H :s 0.0327 -0.1873 -0.2681 1.0610 1.5413 1.5107 -0.0000 34 H :s -0.0017 0.0080 -0.2416 0.6908 1.0782 -1.0605 0.0000 35 H :pz 0.0005 0.0031 0.0049 -0.0117 -0.0205 0.0344 -0.0000 36 H :pz -0.0046 -0.0208 -0.0186 0.0475 0.0820 -0.1314 0.0000 37 H :pz -0.0129 0.0088 0.0990 -0.3484 -0.5193 -0.3602 0.0000 41 H :dxx -0.0002 0.0021 0.0006 -0.0081 -0.0085 -0.0266 0.0005 42 H :dyy -0.0002 0.0021 0.0006 -0.0081 -0.0085 -0.0266 -0.0005 43 H :dzz 0.0011 0.0049 -0.0029 0.0088 0.0123 0.0090 -0.0000 44 H :fxxz 0.0004 0.0018 0.0016 -0.0040 -0.0071 0.0126 -0.0001 45 H :fyyz 0.0004 0.0018 0.0016 -0.0040 -0.0071 0.0126 0.0001 46 H :fzzz 0.0002 0.0013 0.0019 -0.0049 -0.0082 0.0120 -0.0000 Orbital 8 9 10 11 12 1 Li :s -0.0643 -0.0597 -0.1735 0.1014 0.0128 2 Li :s -0.2901 -0.0668 -0.2209 0.3522 0.2294 3 Li :s -59.7284 10.6126 -35.3030 -52.2878 -40.7257 4 Li :s 101.4247 -6.5294 57.9260 91.9758 69.1446 5 Li :s -6.6490 0.0342 -2.6121 -4.6342 -3.2718 6 Li :pz 0.0354 -0.1046 -0.1104 0.0072 0.0104 7 Li :pz -0.8847 4.9175 4.7532 -2.9177 -1.1458 8 Li :pz -0.4776 4.8901 -1.6554 1.3818 -0.9300 9 Li :pz 0.2034 -1.2902 0.0018 -0.1811 0.2510 10 Li :dxx -0.0235 -0.1499 -0.0246 0.0956 -0.5223 11 Li :dyy -0.0235 -0.1499 -0.0246 0.0956 -0.5223 12 Li :dzz 0.0555 0.7919 1.3179 -1.4644 0.4700 13 Li :dxx 0.1869 0.1957 -0.8530 -0.1682 2.5330 14 Li :dyy 0.1869 0.1957 -0.8530 -0.1682 2.5330 15 Li :dzz -0.9898 -1.3892 -1.7472 4.4524 -2.9154 16 Li :dxx -11.9530 0.6077 -7.2612 -11.1155 -9.1008 17 Li :dyy -11.9530 0.6077 -7.2612 -11.1155 -9.1008 18 Li :dzz -11.2621 2.5375 -9.2747 -11.1007 -7.9834 19 Li :fxxz 0.0508 -0.1732 -0.3543 0.1704 0.0433 20 Li :fyyz 0.0508 -0.1732 -0.3543 0.1704 0.0433 21 Li :fzzz -0.0365 0.0656 0.2526 -0.1393 -0.0333 22 Li :fxxz 0.1790 -0.5230 -1.0077 0.4829 0.1793 23 Li :fyyz 0.1790 -0.5230 -1.0077 0.4829 0.1793 24 Li :fzzz 0.1371 -0.2717 -0.9725 0.3994 0.2029 25 Li :g500 -0.0283 -0.0428 -0.0050 0.0281 -0.1913 26 Li :g500 -0.0565 -0.0857 -0.0099 0.0562 -0.3826 27 Li :g500 0.0164 0.0953 0.1605 -0.3481 0.0132 28 Li :g500 -0.0283 -0.0428 -0.0050 0.0281 -0.1913 29 Li :g500 0.0164 0.0953 0.1605 -0.3481 0.0132 30 Li :g500 0.0262 0.1984 0.2775 -0.4405 0.1920 31 H :s 0.0194 -0.3546 0.2413 0.1885 -0.2098 32 H :s -0.0491 0.1183 0.3317 -0.1366 -0.0470 33 H :s 1.2031 -3.3798 -8.2017 4.1847 0.9613 34 H :s -0.3263 -7.0351 11.6732 -5.7338 0.7139 35 H :pz 0.0101 0.1192 -0.2073 0.0712 0.0045 36 H :pz -0.0328 -0.4491 0.7757 -0.2578 -0.0346 37 H :pz -0.3173 1.4141 1.7356 -0.9372 -0.3429 41 H :dxx -0.0117 0.0091 0.1049 -0.0334 -0.0142 42 H :dyy -0.0117 0.0091 0.1049 -0.0334 -0.0142 43 H :dzz 0.0050 -0.0464 0.0038 -0.0111 0.0175 44 H :fxxz 0.0037 0.0423 -0.0799 0.0302 0.0008 45 H :fyyz 0.0037 0.0423 -0.0799 0.0302 0.0008 46 H :fzzz 0.0032 0.0458 -0.0762 0.0266 0.0016 Molecular orbitals for symmetry species 2 (B1 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 Li :px 0.0181 -0.0683 -0.0244 -0.1013 0.0171 0.0348 0.0000 2 Li :px 0.1769 0.2933 -0.0233 -1.6501 0.1176 0.2096 -0.0000 3 Li :px -0.4930 -2.1347 -0.2920 2.8178 -0.1331 0.0303 -0.0000 4 Li :px 1.2414 1.3197 0.1145 -0.9711 0.0385 -0.0152 0.0000 5 Li :dxz -0.0852 0.1047 -0.8075 -0.0800 -1.5456 -1.0252 0.0000 6 Li :dxz 0.3722 -0.4593 3.6408 0.4893 7.0887 4.9556 -0.0000 7 Li :dxz -0.1838 0.3241 -1.7688 -0.0665 -1.5481 -0.9557 -0.0000 8 Li :fxxx -0.0088 -0.0291 0.0035 0.0732 -0.0422 0.0654 0.0821 9 Li :fxyy -0.0088 -0.0291 0.0035 0.0732 -0.0422 0.0654 -0.2462 10 Li :fxzz -0.0114 -0.0301 -0.0248 0.0956 0.1136 -0.1875 -0.0000 11 Li :fxxx 0.0230 0.0675 -0.0138 -0.1940 0.1293 -0.2054 -0.2631 12 Li :fxyy 0.0230 0.0675 -0.0138 -0.1940 0.1293 -0.2054 0.7893 13 Li :fxzz 0.0277 0.0591 0.0890 -0.2404 -0.5298 0.7480 0.0000 14 Li :g500 -0.0288 0.0361 -0.2757 -0.0336 -0.5454 -0.3512 0.0067 15 Li :g500 -0.0288 0.0361 -0.2757 -0.0336 -0.5454 -0.3512 -0.0200 16 Li :g500 -0.0291 0.0345 -0.2726 -0.0319 -0.5536 -0.3363 -0.0000 17 H :px -0.0055 -0.0051 -0.0431 0.0268 0.1105 -0.2706 -0.0000 18 H :px 0.0229 0.0132 0.1507 -0.1095 -0.4065 1.0386 0.0000 19 H :px -0.0010 -0.0066 -0.0942 0.0169 0.3187 -0.6287 0.0000 21 H :dxz -0.0020 -0.0027 -0.0038 0.0143 0.0230 -0.0324 -0.0000 22 H :fxxx -0.0022 -0.0016 -0.0155 0.0105 0.0414 -0.1026 -0.0003 23 H :fxyy -0.0022 -0.0016 -0.0155 0.0105 0.0414 -0.1026 0.0008 24 H :fxzz -0.0024 -0.0018 -0.0165 0.0106 0.0368 -0.1004 -0.0000 Orbital 8 9 10 1 Li :px 0.3338 -0.0283 0.0538 2 Li :px -0.1705 0.3007 1.5644 3 Li :px 2.3518 -0.1027 -0.0704 4 Li :px -0.6355 0.0218 0.0150 5 Li :dxz -0.1003 -2.9702 0.9018 6 Li :dxz 0.2116 11.5612 -1.8070 7 Li :dxz -0.0061 -1.4263 0.3047 8 Li :fxxx 0.1691 -0.0096 0.0034 9 Li :fxyy 0.1691 -0.0096 0.0034 10 Li :fxzz 0.2029 0.1136 0.0410 11 Li :fxxx -0.4774 -0.0173 -0.2013 12 Li :fxyy -0.4774 -0.0173 -0.2013 13 Li :fxzz -0.5244 0.1382 0.5267 14 Li :g500 -0.0328 -1.0249 0.3445 15 Li :g500 -0.0328 -1.0249 0.3445 16 Li :g500 -0.0264 -1.0426 0.3091 17 H :px 0.0676 -0.3643 -1.0774 18 H :px -0.2467 1.3206 4.0037 19 H :px 0.0882 -1.0039 -3.4170 21 H :dxz 0.0208 0.0245 0.0442 22 H :fxxx 0.0248 -0.1322 -0.3978 23 H :fxyy 0.0248 -0.1322 -0.3978 24 H :fxzz 0.0260 -0.1391 -0.3983 Molecular orbitals for symmetry species 3 (B2 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 Li :py 0.0181 -0.0683 -0.0244 -0.1013 0.0171 0.0348 -0.0000 2 Li :py 0.1769 0.2933 -0.0233 -1.6501 0.1176 0.2096 0.0000 3 Li :py -0.4930 -2.1347 -0.2920 2.8178 -0.1331 0.0303 -0.0000 4 Li :py 1.2414 1.3197 0.1145 -0.9711 0.0385 -0.0152 0.0000 5 Li :dyz -0.0852 0.1047 -0.8075 -0.0800 -1.5456 -1.0252 0.0000 6 Li :dyz 0.3722 -0.4593 3.6408 0.4893 7.0887 4.9556 -0.0000 7 Li :dyz -0.1838 0.3241 -1.7688 -0.0665 -1.5481 -0.9557 0.0000 8 Li :fxxy -0.0088 -0.0291 0.0035 0.0732 -0.0422 0.0654 -0.2462 9 Li :fyyy -0.0088 -0.0291 0.0035 0.0732 -0.0422 0.0654 0.0821 10 Li :fyzz -0.0114 -0.0301 -0.0248 0.0956 0.1136 -0.1875 -0.0000 11 Li :fxxy 0.0230 0.0675 -0.0138 -0.1940 0.1293 -0.2054 0.7893 12 Li :fyyy 0.0230 0.0675 -0.0138 -0.1940 0.1293 -0.2054 -0.2631 13 Li :fyzz 0.0277 0.0591 0.0890 -0.2404 -0.5298 0.7480 0.0000 14 Li :g500 -0.0288 0.0361 -0.2757 -0.0336 -0.5454 -0.3512 -0.0200 15 Li :g500 -0.0288 0.0361 -0.2757 -0.0336 -0.5454 -0.3512 0.0067 16 Li :g500 -0.0291 0.0345 -0.2726 -0.0319 -0.5536 -0.3363 0.0000 17 H :py -0.0055 -0.0051 -0.0431 0.0268 0.1105 -0.2706 -0.0000 18 H :py 0.0229 0.0132 0.1507 -0.1095 -0.4065 1.0386 0.0000 19 H :py -0.0010 -0.0066 -0.0942 0.0169 0.3187 -0.6287 -0.0000 21 H :dyz -0.0020 -0.0027 -0.0038 0.0143 0.0230 -0.0324 0.0000 22 H :fxxy -0.0022 -0.0016 -0.0155 0.0105 0.0414 -0.1026 0.0008 23 H :fyyy -0.0022 -0.0016 -0.0155 0.0105 0.0414 -0.1026 -0.0003 24 H :fyzz -0.0024 -0.0018 -0.0165 0.0106 0.0368 -0.1004 0.0000 Orbital 8 9 10 1 Li :py 0.3338 -0.0283 0.0538 2 Li :py -0.1705 0.3007 1.5644 3 Li :py 2.3518 -0.1027 -0.0704 4 Li :py -0.6355 0.0218 0.0150 5 Li :dyz -0.1003 -2.9702 0.9018 6 Li :dyz 0.2116 11.5612 -1.8070 7 Li :dyz -0.0061 -1.4263 0.3047 8 Li :fxxy 0.1691 -0.0096 0.0034 9 Li :fyyy 0.1691 -0.0096 0.0034 10 Li :fyzz 0.2029 0.1136 0.0410 11 Li :fxxy -0.4774 -0.0173 -0.2013 12 Li :fyyy -0.4774 -0.0173 -0.2013 13 Li :fyzz -0.5244 0.1382 0.5267 14 Li :g500 -0.0328 -1.0249 0.3445 15 Li :g500 -0.0328 -1.0249 0.3445 16 Li :g500 -0.0264 -1.0426 0.3091 17 H :py 0.0676 -0.3643 -1.0774 18 H :py -0.2467 1.3206 4.0037 19 H :py 0.0882 -1.0039 -3.4170 21 H :dyz 0.0208 0.0245 0.0442 22 H :fxxy 0.0248 -0.1322 -0.3978 23 H :fyyy 0.0248 -0.1322 -0.3978 24 H :fyzz 0.0260 -0.1391 -0.3983 Molecular orbitals for symmetry species 4 (A2 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 Li :dxy -0.8141 -1.6818 -0.8362 3.0876 -0.0597 -0.0000 0.2499 2 Li :dxy 3.6535 7.7759 3.9174 -11.5014 0.2933 0.0000 -0.8809 3 Li :dxy -1.8150 -1.6486 -0.7615 1.4394 -0.0363 -0.0000 0.0924 4 Li :fxyz -0.0274 0.1656 -0.3773 -0.1425 -0.2559 -0.0000 1.5884 5 Li :fxyz 0.0830 -0.6014 1.1398 0.0820 0.2355 0.0000 -1.0025 6 Li :g500 -0.2781 -0.5875 -0.2886 1.0738 -0.1387 0.2887 0.0636 7 Li :g500 -0.2781 -0.5875 -0.2886 1.0738 -0.1387 -0.2887 0.0636 8 Li :g500 -0.2785 -0.5742 -0.3266 1.0836 0.6523 0.0000 0.2271 9 H :dxy -0.0003 0.0000 -0.0010 0.0015 0.0205 -0.0000 0.0089 10 H :dxy 0.0010 -0.0023 0.0177 -0.0045 -0.1367 -0.0000 -0.0552 11 H :fxyz -0.0002 0.0037 -0.0070 -0.0019 0.0165 0.0000 0.0192 Orbital 8 9 10 1 Li :dxy -0.8196 -0.2771 0.1275 2 Li :dxy 9.9040 0.4147 0.1831 3 Li :dxy -0.9559 -0.0277 -0.0120 4 Li :fxyz -0.0059 -0.6298 0.2628 5 Li :fxyz -0.0055 0.1320 -0.1577 6 Li :g500 -1.0936 -0.0010 -0.0353 7 Li :g500 -1.0936 -0.0010 -0.0353 8 Li :g500 -1.1023 -0.3991 0.0270 9 H :dxy -0.0032 -0.1600 -0.0714 10 H :dxy 0.0279 1.4120 -0.1035 11 H :fxyz 0.0015 0.0071 1.0173 Total CPU time used in SIRIUS : 1.46 seconds Total wall time used in SIRIUS : 0.45 seconds Date and time (Linux) : Sat Jan 18 07:26:55 2020 Host name : nazare108 NOTE: 1 informational messages have been issued. Check output, result, and error files for "INFO". .---------------------------------------. | End of Wave Function Section (SIRIUS) | `---------------------------------------' .------------------------------------------. | Starting in Coupled Cluster Section (CC) | `------------------------------------------' ******************************************************************************* ******************************************************************************* * * * * * START OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* I am freezing! Freezing HF-orbital 1 of symmetry 1 and with orbital energy -2.4241 In total frozen-core per symmetry-class: 1 0 0 0 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 44 Number of t2 amplitudes : 1656 Total number of amplitudes in ccsd : 1700 Iter. 1: Coupled cluster MP2 energy : -8.0032142296379867 Iter. 1: Coupled cluster CC2 energy : -8.0032113067236192 Iter. 2: Coupled cluster CC2 energy : -8.0032806897236402 Iter. 3: Coupled cluster CC2 energy : -8.0032837230186935 Iter. 4: Coupled cluster CC2 energy : -8.0032823860127920 Iter. 5: Coupled cluster CC2 energy : -8.0032826368231831 Iter. 6: Coupled cluster CC2 energy : -8.0032827092892127 Iter. 7: Coupled cluster CC2 energy : -8.0032826981918053 Iter. 8: Coupled cluster CC2 energy : -8.0032826995385626 CC2 energy converged to within 0.10D-07 is -8.003282699539 Final 2-norm of the CC vector function: 2.16311180D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -7.9735657360 Total MP2 energy: -8.0032142296 Total CC2 energy: -8.0032826995 +--------------------------------------------+ ! Calculating singlet intermediates for CCLR ! +--------------------------------------------+ E-intermediates calculated Fock-intermediate calculated ******************************************************************* * * *---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------* * * *---------- CALCULATION OF EXCITATION ENERGIES >---------* * * ******************************************************************* +--------------------------+ ! CC2 Excitation Energies ! +--------------------------+ -------------------------- Symmetry class Nr.: 1 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1700 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 1 Start vector guessed from diagonal ... selected element no. 2 Start vector guessed from diagonal ... selected element no. 3 SYMMETRY CLASS NR. 1 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1549355220 4.2160100170 2 0.2385495824 6.4912643387 3 0.2559243942 6.9640570182 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -7.848347177535524 @@ 1 2 -7.764733117177833 @@ 1 3 -7.747358305377337 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.2160 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.1433 % Double Excitation Contribution : 3.8567 % ||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 1 | 1 | | 0.840487 | | 1 1 | 3 1 | 3 | | 0.448234 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.069981 | | 1 1 1 1 | 3 1 1 1 | 3 1 | 4 | -0.097009 | | 1 1 1 1 | 4 1 1 1 | 4 1 | 7 | 0.058900 | | 1 1 1 1 | 7 1 1 1 | 7 1 | 22 | -0.064748 | | 1 1 1 1 | 9 1 1 1 | 9 1 | 37 | 0.044008 | | 1 1 1 1 | 10 1 1 1 | 10 1 | 46 | -0.040496 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9659 Printed all single excitations greater than 0.196105 Printed all double excitations greater than 0.039277 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.4913 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.8102 % Double Excitation Contribution : 4.1898 % ||T1||/||T2|| : 4.7820 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 1 | 1 | | 0.197972 | | 1 1 | 2 1 | 2 | | 0.918010 | | 1 1 | 6 1 | 6 | | 0.206841 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.083295 | | 1 1 1 1 | 2 2 1 1 | 2 2 | 3 | -0.053023 | | 1 1 1 1 | 3 2 1 1 | 3 2 | 5 | -0.062872 | | 1 1 1 1 | 4 2 1 1 | 4 2 | 8 | 0.070365 | | 1 1 1 1 | 7 2 1 1 | 7 2 | 23 | -0.088927 | | 1 1 1 1 | 9 2 1 1 | 9 2 | 38 | 0.059835 | | 1 1 1 1 | 13 2 1 1 | 13 2 | 80 | -0.044608 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9782 Printed all single excitations greater than 0.195765 Printed all double excitations greater than 0.040938 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 6.9641 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.1224 % Double Excitation Contribution : 3.8776 % ||T1||/||T2|| : 4.9788 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 1 | 1 | | -0.459261 | | 1 1 | 3 1 | 3 | | 0.809495 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 1 1 | 1 1 | 1 | 0.049334 | | 1 1 1 1 | 4 1 1 1 | 4 1 | 7 | -0.041713 | | 1 1 1 1 | 7 1 1 1 | 7 1 | 22 | 0.041274 | | 1 1 1 1 | 3 2 1 1 | 3 2 | 5 | -0.053319 | | 1 1 1 1 | 3 3 1 1 | 3 3 | 6 | -0.063531 | | 1 1 1 1 | 4 3 1 1 | 4 3 | 9 | 0.063443 | | 1 1 1 1 | 7 3 1 1 | 7 3 | 24 | -0.076257 | | 1 1 1 1 | 9 3 1 1 | 9 3 | 39 | 0.047011 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9439 Printed all single excitations greater than 0.196084 Printed all double excitations greater than 0.039383 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 3356 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 1 Start vector guessed from diagonal ... selected element no. 2 Start vector guessed from diagonal ... selected element no. 3 SYMMETRY CLASS NR. 1 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1369535258 3.7266950099 2 0.2225902225 6.0569880668 3 0.2506457286 6.8204172216 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -7.866329173723011 @@ 1 2 -7.780692477002153 @@ 1 3 -7.752636970936765 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.7267 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4970 % Double Excitation Contribution (+/-): 0.0000 % / 0.5030 % ||T1||/||T2|| : 14.0644 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 1 | 1 | | 0.798270 | | 1 1 | 3 1 | 3 | | 0.502818 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.017014 | | 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | 0.025472 | | 1 1 1 1 | 7 1 1 1 | 7 1 | (-) 22 | -0.025831 | | 1 1 1 1 | 9 1 1 1 | 9 1 | (-) 37 | 0.021045 | | 1 1 1 1 | 10 1 1 1 | 10 1 | (-) 46 | -0.018943 | | 1 1 1 1 | 13 1 1 1 | 13 1 | (-) 79 | -0.016005 | | 1 1 1 1 | 15 1 1 1 | 15 1 | (-) 106 | -0.015126 | | 1 1 1 1 | 16 1 1 1 | 16 1 | (-) 121 | 0.014544 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9451 Printed all single excitations greater than 0.199496 Printed all double excitations greater than 0.014185 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.0570 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2797 % Double Excitation Contribution (+/-): 0.0000 % / 0.7203 % ||T1||/||T2|| : 11.7400 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 1 | 2 | | 0.862750 | | 1 1 | 4 1 | 4 | | -0.245931 | | 1 1 | 7 1 | 7 | | 0.295628 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.035357 | | 1 1 1 1 | 3 2 1 1 | 3 2 | (-) 5 | -0.026415 | | 1 1 1 1 | 4 2 1 1 | 4 2 | (-) 8 | 0.026471 | | 1 1 1 1 | 7 2 1 1 | 7 2 | (-) 23 | -0.032916 | | 1 1 1 1 | 9 2 1 1 | 9 2 | (-) 38 | 0.027166 | | 1 1 1 1 | 13 2 1 1 | 13 2 | (-) 80 | -0.021388 | | 1 1 1 1 | 15 2 1 1 | 15 2 | (-) 107 | -0.017821 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9473 Printed all single excitations greater than 0.199278 Printed all double excitations greater than 0.016974 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 6.8204 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8923 % Double Excitation Contribution (+/-): 0.0000 % / 1.1077 % ||T1||/||T2|| : 9.4486 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 1 | 1 | | -0.568674 | | 1 1 | 3 1 | 3 | | 0.716310 | | 1 1 | 6 1 | 6 | | -0.263752 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 1 1 | 3 1 | (-) 4 | 0.056938 | | 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | -0.029204 | | 1 1 1 1 | 7 1 1 1 | 7 1 | (-) 22 | 0.033581 | | 1 1 1 1 | 3 2 1 1 | 3 2 | (-) 5 | 0.025814 | | 1 1 1 1 | 4 3 1 1 | 4 3 | (-) 9 | 0.024737 | | 1 1 1 1 | 7 3 1 1 | 7 3 | (-) 24 | -0.026023 | | 1 1 1 1 | 9 3 1 1 | 9 3 | (-) 39 | 0.021846 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9559 Printed all single excitations greater than 0.198889 Printed all double excitations greater than 0.021050 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1344 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 1 Start vector guessed from diagonal ... selected element no. 2 Start vector guessed from diagonal ... selected element no. 3 SYMMETRY CLASS NR. 2 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1904662851 5.1828512641 2 0.2684358793 7.3045118463 3 0.3148460595 8.5673970928 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -7.812816414394935 @@ 2 2 -7.734846820276941 @@ 2 3 -7.688436640010400 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.1829 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.5566 % Double Excitation Contribution : 4.4434 % ||T1||/||T2|| : 4.6374 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 1 | 1 | | 0.765200 | | 2 1 | 2 1 | 2 | | -0.554835 | | 2 1 | 3 1 | 3 | | -0.196749 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.068981 | | 2 1 1 1 | 3 1 1 1 | 3 1 | 3 | -0.061322 | | 2 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.063844 | | 2 1 1 1 | 7 1 1 1 | 7 1 | 7 | -0.063618 | | 2 1 1 1 | 9 1 1 1 | 9 1 | 9 | 0.046421 | | 2 1 1 1 | 21 2 1 1 | 21 2 | 45 | 0.050070 | | 2 1 1 1 | 23 2 1 1 | 23 2 | 47 | 0.045158 | | 2 1 1 1 | 24 2 1 1 | 24 2 | 48 | -0.045481 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9785 Printed all single excitations greater than 0.195506 Printed all double excitations greater than 0.042159 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.3045 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.6132 % Double Excitation Contribution : 4.3868 % ||T1||/||T2|| : 4.6686 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 1 | 1 | | 0.596049 | | 2 1 | 2 1 | 2 | | 0.727407 | | 2 1 | 4 1 | 4 | | 0.250731 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.056630 | | 2 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.046874 | | 2 1 1 1 | 3 1 1 1 | 3 1 | 3 | -0.045076 | | 2 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.050866 | | 2 1 1 1 | 7 1 1 1 | 7 1 | 7 | -0.060786 | | 2 1 1 1 | 9 1 1 1 | 9 1 | 9 | 0.042347 | | 2 1 1 1 | 21 2 1 1 | 21 2 | 45 | -0.058789 | | 2 1 1 1 | 23 2 1 1 | 23 2 | 47 | -0.060082 | | 2 1 1 1 | 24 2 1 1 | 24 2 | 48 | 0.054981 | | 2 1 1 1 | 3 3 1 1 | 3 3 | 51 | -0.058935 | | 2 1 1 1 | 5 3 1 1 | 5 3 | 53 | 0.042664 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9890 Printed all single excitations greater than 0.195564 Printed all double excitations greater than 0.041889 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.5674 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.9769 % Double Excitation Contribution : 4.0231 % ||T1||/||T2|| : 4.8843 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 3 1 | 3 | | 0.948239 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 17 4 1 1 | 17 4 | 89 | -0.062283 | | 2 1 1 1 | 18 4 1 1 | 18 4 | 90 | -0.049646 | | 2 1 1 1 | 19 4 1 1 | 19 4 | 91 | -0.060167 | | 2 1 1 1 | 20 4 1 1 | 20 4 | 92 | 0.068224 | | 2 1 1 1 | 23 4 1 1 | 23 4 | 95 | -0.088611 | | 2 1 1 1 | 1 5 1 1 | 1 5 | 97 | 0.058752 | | 2 1 1 1 | 5 5 1 1 | 5 5 | 101 | -0.050139 | | 2 1 1 1 | 7 5 1 1 | 7 5 | 103 | -0.041660 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9640 Printed all single excitations greater than 0.195936 Printed all double excitations greater than 0.040115 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 2664 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 1 Start vector guessed from diagonal ... selected element no. 2 Start vector guessed from diagonal ... selected element no. 3 SYMMETRY CLASS NR. 2 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1711446544 4.6570829465 2 0.2610621273 7.1038618481 3 0.3032882611 8.2528934000 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -7.832138045134307 @@ 2 2 -7.742220572259675 @@ 2 3 -7.699994438408655 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.6571 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4528 % Double Excitation Contribution (+/-): 0.0000 % / 0.5472 % ||T1||/||T2|| : 13.4812 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 1 | 1 | | 0.669535 | | 2 1 | 2 1 | 2 | | -0.607213 | | 2 1 | 3 1 | 3 | | -0.322641 | | 2 1 | 4 1 | 4 | | -0.226662 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.021234 | | 2 1 1 1 | 3 1 1 1 | 3 1 | (-) 3 | 0.020365 | | 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.020728 | | 2 1 1 1 | 7 1 1 1 | 7 1 | (-) 7 | 0.024634 | | 2 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.017991 | | 2 1 1 1 | 3 3 1 1 | 3 3 | (-) 51 | -0.016634 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9874 Printed all single excitations greater than 0.199452 Printed all double excitations greater than 0.014795 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.1039 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9713 % Double Excitation Contribution (+/-): 0.0000 % / 1.0287 % ||T1||/||T2|| : 9.8086 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 1 | 1 | | 0.727982 | | 2 1 | 2 1 | 2 | | 0.571753 | | 2 1 | 3 1 | 3 | | 0.222441 | | 2 1 | 4 1 | 4 | | 0.257308 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.033339 | | 2 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.020985 | | 2 1 1 1 | 3 1 1 1 | 3 1 | (-) 3 | 0.032366 | | 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.031580 | | 2 1 1 1 | 7 1 1 1 | 7 1 | (-) 7 | 0.037209 | | 2 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.026644 | | 2 1 1 1 | 21 2 1 1 | 21 2 | (-) 45 | 0.022050 | | 2 1 1 1 | 3 3 1 1 | 3 3 | (-) 51 | 0.021171 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9895 Printed all single excitations greater than 0.198969 Printed all double excitations greater than 0.020285 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.2529 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1760 % Double Excitation Contribution (+/-): 0.0000 % / 0.8240 % ||T1||/||T2|| : 10.9708 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 2 1 | 2 | | -0.413056 | | 2 1 | 3 1 | 3 | | 0.878534 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 24 2 1 1 | 24 2 | (-) 48 | 0.018990 | | 2 1 1 1 | 3 3 1 1 | 3 3 | (-) 51 | -0.021394 | | 2 1 1 1 | 17 4 1 1 | 17 4 | (-) 89 | 0.031809 | | 2 1 1 1 | 19 4 1 1 | 19 4 | (-) 91 | 0.029079 | | 2 1 1 1 | 20 4 1 1 | 20 4 | (-) 92 | -0.027233 | | 2 1 1 1 | 23 4 1 1 | 23 4 | (-) 95 | 0.029293 | | 2 1 1 1 | 1 5 1 1 | 1 5 | (-) 97 | -0.025072 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9733 Printed all single excitations greater than 0.199174 Printed all double excitations greater than 0.018155 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1344 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 1 Start vector guessed from diagonal ... selected element no. 2 Start vector guessed from diagonal ... selected element no. 3 SYMMETRY CLASS NR. 3 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1904662851 5.1828512641 2 0.2684358793 7.3045118463 3 0.3148460595 8.5673970928 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -7.812816414394928 @@ 3 2 -7.734846820276934 @@ 3 3 -7.688436640010391 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.1829 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.5566 % Double Excitation Contribution : 4.4434 % ||T1||/||T2|| : 4.6374 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 1 | 1 | | 0.765200 | | 3 1 | 2 1 | 2 | | -0.554835 | | 3 1 | 3 1 | 3 | | -0.196749 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.068981 | | 3 1 1 1 | 3 1 1 1 | 3 1 | 3 | -0.061322 | | 3 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.063844 | | 3 1 1 1 | 7 1 1 1 | 7 1 | 7 | -0.063618 | | 3 1 1 1 | 9 1 1 1 | 9 1 | 9 | 0.046421 | | 3 1 1 1 | 21 2 1 1 | 21 2 | 45 | 0.050070 | | 3 1 1 1 | 23 2 1 1 | 23 2 | 47 | 0.045158 | | 3 1 1 1 | 24 2 1 1 | 24 2 | 48 | -0.045481 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9785 Printed all single excitations greater than 0.195506 Printed all double excitations greater than 0.042159 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.3045 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.6132 % Double Excitation Contribution : 4.3868 % ||T1||/||T2|| : 4.6686 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 1 | 1 | | 0.596049 | | 3 1 | 2 1 | 2 | | 0.727407 | | 3 1 | 4 1 | 4 | | 0.250731 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.056630 | | 3 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.046874 | | 3 1 1 1 | 3 1 1 1 | 3 1 | 3 | -0.045076 | | 3 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.050866 | | 3 1 1 1 | 7 1 1 1 | 7 1 | 7 | -0.060786 | | 3 1 1 1 | 9 1 1 1 | 9 1 | 9 | 0.042347 | | 3 1 1 1 | 21 2 1 1 | 21 2 | 45 | -0.058789 | | 3 1 1 1 | 23 2 1 1 | 23 2 | 47 | -0.060082 | | 3 1 1 1 | 24 2 1 1 | 24 2 | 48 | 0.054981 | | 3 1 1 1 | 3 3 1 1 | 3 3 | 51 | -0.058935 | | 3 1 1 1 | 5 3 1 1 | 5 3 | 53 | 0.042664 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9890 Printed all single excitations greater than 0.195564 Printed all double excitations greater than 0.041889 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.5674 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.9769 % Double Excitation Contribution : 4.0231 % ||T1||/||T2|| : 4.8843 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 3 1 | 3 | | 0.948239 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 17 4 1 1 | 17 4 | 89 | -0.062283 | | 3 1 1 1 | 18 4 1 1 | 18 4 | 90 | -0.049646 | | 3 1 1 1 | 19 4 1 1 | 19 4 | 91 | -0.060167 | | 3 1 1 1 | 20 4 1 1 | 20 4 | 92 | 0.068224 | | 3 1 1 1 | 23 4 1 1 | 23 4 | 95 | -0.088611 | | 3 1 1 1 | 1 5 1 1 | 1 5 | 97 | 0.058752 | | 3 1 1 1 | 5 5 1 1 | 5 5 | 101 | -0.050139 | | 3 1 1 1 | 7 5 1 1 | 7 5 | 103 | -0.041660 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9640 Printed all single excitations greater than 0.195936 Printed all double excitations greater than 0.040115 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 2664 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 1 Start vector guessed from diagonal ... selected element no. 2 Start vector guessed from diagonal ... selected element no. 3 SYMMETRY CLASS NR. 3 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1711446544 4.6570829465 2 0.2610621273 7.1038618481 3 0.3032882611 8.2528934000 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -7.832138045134309 @@ 3 2 -7.742220572259673 @@ 3 3 -7.699994438408654 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.6571 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4528 % Double Excitation Contribution (+/-): 0.0000 % / 0.5472 % ||T1||/||T2|| : 13.4812 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 1 | 1 | | 0.669535 | | 3 1 | 2 1 | 2 | | -0.607213 | | 3 1 | 3 1 | 3 | | -0.322641 | | 3 1 | 4 1 | 4 | | -0.226662 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.021234 | | 3 1 1 1 | 3 1 1 1 | 3 1 | (-) 3 | 0.020365 | | 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.020728 | | 3 1 1 1 | 7 1 1 1 | 7 1 | (-) 7 | 0.024634 | | 3 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.017991 | | 3 1 1 1 | 3 3 1 1 | 3 3 | (-) 51 | -0.016634 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9874 Printed all single excitations greater than 0.199452 Printed all double excitations greater than 0.014795 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.1039 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9713 % Double Excitation Contribution (+/-): 0.0000 % / 1.0287 % ||T1||/||T2|| : 9.8086 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 1 | 1 | | 0.727982 | | 3 1 | 2 1 | 2 | | 0.571753 | | 3 1 | 3 1 | 3 | | 0.222441 | | 3 1 | 4 1 | 4 | | 0.257308 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.033339 | | 3 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.020985 | | 3 1 1 1 | 3 1 1 1 | 3 1 | (-) 3 | 0.032366 | | 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.031580 | | 3 1 1 1 | 7 1 1 1 | 7 1 | (-) 7 | 0.037209 | | 3 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.026644 | | 3 1 1 1 | 21 2 1 1 | 21 2 | (-) 45 | 0.022050 | | 3 1 1 1 | 3 3 1 1 | 3 3 | (-) 51 | 0.021171 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9895 Printed all single excitations greater than 0.198969 Printed all double excitations greater than 0.020285 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.2529 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1760 % Double Excitation Contribution (+/-): 0.0000 % / 0.8240 % ||T1||/||T2|| : 10.9708 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 2 1 | 2 | | -0.413056 | | 3 1 | 3 1 | 3 | | 0.878534 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 24 2 1 1 | 24 2 | (-) 48 | 0.018990 | | 3 1 1 1 | 3 3 1 1 | 3 3 | (-) 51 | -0.021394 | | 3 1 1 1 | 17 4 1 1 | 17 4 | (-) 89 | 0.031809 | | 3 1 1 1 | 19 4 1 1 | 19 4 | (-) 91 | 0.029079 | | 3 1 1 1 | 20 4 1 1 | 20 4 | (-) 92 | -0.027233 | | 3 1 1 1 | 23 4 1 1 | 23 4 | (-) 95 | 0.029293 | | 3 1 1 1 | 1 5 1 1 | 1 5 | (-) 97 | -0.025072 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9733 Printed all single excitations greater than 0.199174 Printed all double excitations greater than 0.018155 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1071 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 1 Start vector guessed from diagonal ... selected element no. 12 Start vector guessed from diagonal ... selected element no. 36 SYMMETRY CLASS NR. 4 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3124141516 8.5012215117 2 0.5734565821 15.6045473843 3 0.5952726584 16.1981930180 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -7.690868547941407 @@ 4 2 -7.429826117398593 @@ 4 3 -7.408010041116348 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.5012 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.6380 % Double Excitation Contribution : 4.3620 % ||T1||/||T2|| : 4.6825 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 1 | 1 | | 0.967679 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 1 1 1 | 1 1 | 577 | -0.079828 | | 4 1 1 1 | 2 1 1 1 | 2 1 | 578 | -0.046875 | | 4 1 1 1 | 3 1 1 1 | 3 1 | 579 | -0.072564 | | 4 1 1 1 | 4 1 1 1 | 4 1 | 580 | 0.079019 | | 4 1 1 1 | 7 1 1 1 | 7 1 | 583 | -0.078474 | | 4 1 1 1 | 9 1 1 1 | 9 1 | 585 | 0.058719 | | 4 1 1 1 | 10 1 1 1 | 10 1 | 586 | -0.043135 | | 4 1 1 1 | 2 2 1 1 | 2 2 | 589 | -0.045873 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9849 Printed all single excitations greater than 0.195589 Printed all double excitations greater than 0.041771 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.6045 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.1125 % Double Excitation Contribution : 4.8875 % ||T1||/||T2|| : 4.4114 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 2 1 | 2 | | 0.790690 | | 4 1 | 3 1 | 3 | | 0.548056 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 2 1 1 | 2 2 | 26 | -0.045617 | | 4 1 1 1 | 1 5 1 1 | 1 5 | 621 | -0.060973 | | 4 1 1 1 | 3 5 1 1 | 3 5 | 623 | -0.058211 | | 4 1 1 1 | 4 5 1 1 | 4 5 | 624 | 0.057536 | | 4 1 1 1 | 7 5 1 1 | 7 5 | 627 | -0.057334 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9702 Printed all single excitations greater than 0.195051 Printed all double excitations greater than 0.044215 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.1982 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.6788 % Double Excitation Contribution : 4.3212 % ||T1||/||T2|| : 4.7055 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 2 1 | 2 | | -0.563458 | | 4 1 | 3 1 | 3 | | 0.795647 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 3 3 1 1 | 3 3 | 51 | -0.044137 | | 4 1 1 1 | 1 5 1 1 | 1 5 | 621 | 0.049632 | | 4 1 1 1 | 3 5 1 1 | 3 5 | 623 | 0.045813 | | 4 1 1 1 | 7 5 1 1 | 7 5 | 627 | 0.043748 | | 4 1 1 1 | 1 9 1 1 | 1 9 | 665 | -0.047575 | | 4 1 1 1 | 3 9 1 1 | 3 9 | 667 | -0.045426 | | 4 1 1 1 | 4 9 1 1 | 4 9 | 668 | 0.051648 | | 4 1 1 1 | 7 9 1 1 | 7 9 | 671 | -0.059479 | | 4 1 1 1 | 9 9 1 1 | 9 9 | 673 | 0.042515 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9855 Printed all single excitations greater than 0.195631 Printed all double excitations greater than 0.041575 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 2131 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 1 Start vector guessed from diagonal ... selected element no.*** Start vector guessed from diagonal ... selected element no.*** SYMMETRY CLASS NR. 4 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3132686048 8.5244723671 2 0.5732686542 15.5994336037 3 0.5940849392 16.1658735334 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -7.690014094702244 @@ 4 2 -7.430014045383412 @@ 4 3 -7.409197760359351 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.5245 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1262 % Double Excitation Contribution (+/-): 0.0000 % / 0.8738 % ||T1||/||T2|| : 10.6512 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 1 | 1 | | 0.984138 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 1 1 1 | 1 1 | (-) 577 | 0.035598 | | 4 1 1 1 | 2 1 1 1 | 2 1 | (-) 578 | 0.021845 | | 4 1 1 1 | 3 1 1 1 | 3 1 | (-) 579 | 0.033443 | | 4 1 1 1 | 4 1 1 1 | 4 1 | (-) 580 | -0.033965 | | 4 1 1 1 | 7 1 1 1 | 7 1 | (-) 583 | 0.038942 | | 4 1 1 1 | 9 1 1 1 | 9 1 | (-) 585 | -0.028206 | | 4 1 1 1 | 10 1 1 1 | 10 1 | (-) 586 | 0.022060 | | 4 1 1 1 | 2 2 1 1 | 2 2 | (-) 589 | 0.022553 | | 4 1 1 1 | 4 2 1 1 | 4 2 | (-) 591 | 0.019786 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9880 Printed all single excitations greater than 0.199124 Printed all double excitations greater than 0.018695 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.5994 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2237 % Double Excitation Contribution (+/-): 0.0000 % / 0.7763 % ||T1||/||T2|| : 11.3055 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 2 1 | 2 | | 0.730498 | | 4 1 | 3 1 | 3 | | 0.656068 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 5 1 1 | 1 5 | (-) 621 | 0.025435 | | 4 1 1 1 | 3 5 1 1 | 3 5 | (-) 623 | 0.023591 | | 4 1 1 1 | 4 5 1 1 | 4 5 | (-) 624 | -0.024650 | | 4 1 1 1 | 7 5 1 1 | 7 5 | (-) 627 | 0.025111 | | 4 1 1 1 | 9 5 1 1 | 9 5 | (-) 629 | -0.018283 | | 4 1 1 1 | 4 9 1 1 | 4 9 | (-) 668 | -0.017912 | | 4 1 1 1 | 7 9 1 1 | 7 9 | (-) 671 | 0.019657 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9836 Printed all single excitations greater than 0.199222 Printed all double excitations greater than 0.017622 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.1659 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2014 % Double Excitation Contribution (+/-): 0.0000 % / 0.7986 % ||T1||/||T2|| : 11.1455 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 2 1 | 2 | | -0.665044 | | 4 1 | 3 1 | 3 | | 0.737333 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 5 1 1 | 1 5 | (-) 621 | -0.025353 | | 4 1 1 1 | 3 5 1 1 | 3 5 | (-) 623 | -0.023635 | | 4 1 1 1 | 4 5 1 1 | 4 5 | (-) 624 | 0.024156 | | 4 1 1 1 | 7 5 1 1 | 7 5 | (-) 627 | -0.025226 | | 4 1 1 1 | 9 5 1 1 | 9 5 | (-) 629 | 0.018198 | | 4 1 1 1 | 1 9 1 1 | 1 9 | (-) 665 | 0.022428 | | 4 1 1 1 | 3 9 1 1 | 3 9 | (-) 667 | 0.021293 | | 4 1 1 1 | 4 9 1 1 | 4 9 | (-) 668 | -0.020692 | | 4 1 1 1 | 7 9 1 1 | 7 9 | (-) 671 | 0.023370 | | 4 1 1 1 | 9 9 1 1 | 9 9 | (-) 673 | -0.018452 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9955 Printed all single excitations greater than 0.199200 Printed all double excitations greater than 0.017873 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 44 Number of t2 amplitudes : 1656 Total number of amplitudes in ccsd : 1700 Iter. 1: Coupled cluster RSTAR energy : -8.0032826995385626 Iter. 1: Coupled cluster CCSD energy : -8.0080476988182152 Iter. 2: Coupled cluster CCSD energy : -8.0106312268324551 Iter. 3: Coupled cluster CCSD energy : -8.0106941836953727 Iter. 4: Coupled cluster CCSD energy : -8.0107209662589369 Iter. 5: Coupled cluster CCSD energy : -8.0107288783323085 Iter. 6: Coupled cluster CCSD energy : -8.0107285859432782 Iter. 7: Coupled cluster CCSD energy : -8.0107284921396040 Iter. 8: Coupled cluster CCSD energy : -8.0107295786896344 Iter. 9: Coupled cluster CCSD energy : -8.0107295552514461 Iter. 10: Coupled cluster CCSD energy : -8.0107295377763457 Iter. 11: Coupled cluster CCSD energy : -8.0107295388279631 CCSD energy converged to within 0.10D-07 is -8.010729538828 Final 2-norm of the CC vector function: 1.02166528D-06 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -7.9735657360 Total RSTAR energy: -8.0032826995 Total CCSD energy: -8.0107295388 +--------------------------------------------+ ! Calculating singlet intermediates for CCLR ! +--------------------------------------------+ E-intermediates calculated Fock-intermediate calculated Gamma-intermediate calculated BF-intermediate calculated C-intermediate calculated D-intermediate calculated +--------------------------------------------+ ! Calculating triplet intermediates for CCLR ! +--------------------------------------------+ Triplet D and CD intermediate calculated ******************************************************************* * * *---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------* * * *---------- CALCULATION OF EXCITATION ENERGIES >---------* * * ******************************************************************* +---------------------------+ ! CCSD Excitation Energies ! +---------------------------+ -------------------------- Symmetry class Nr.: 1 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1700 Converging for 3 roots. Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 1 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1459789117 3.9722882533 2 0.2313592901 6.2956065344 3 0.2499996774 6.8028372730 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -7.864750627109203 @@ 1 2 -7.779370248692870 @@ 1 3 -7.760729861469382 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.9723 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.3039 % Double Excitation Contribution : 8.6961 % ||T1||/||T2|| : 3.2403 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 1 | 1 | | 0.813200 | | 1 1 | 3 1 | 3 | | 0.445748 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.082488 | | 1 1 1 1 | 3 1 1 1 | 3 1 | 4 | -0.127601 | | 1 1 1 1 | 4 1 1 1 | 4 1 | 7 | 0.085759 | | 1 1 1 1 | 7 1 1 1 | 7 1 | 22 | -0.103075 | | 1 1 1 1 | 9 1 1 1 | 9 1 | 37 | 0.065153 | | 1 1 1 1 | 10 1 1 1 | 10 1 | 46 | -0.072437 | | 1 1 1 1 | 13 1 1 1 | 13 1 | 79 | -0.064468 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9564 Printed all single excitations greater than 0.191106 Printed all double excitations greater than 0.058978 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.2956 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.5357 % Double Excitation Contribution : 8.4643 % ||T1||/||T2|| : 3.2885 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 1 | 2 | | 0.900588 | | 1 1 | 6 1 | 6 | | 0.204052 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.099882 | | 1 1 1 1 | 3 2 1 1 | 3 2 | 5 | -0.088604 | | 1 1 1 1 | 4 2 1 1 | 4 2 | 8 | 0.094509 | | 1 1 1 1 | 7 2 1 1 | 7 2 | 23 | -0.126097 | | 1 1 1 1 | 9 2 1 1 | 9 2 | 38 | 0.088158 | | 1 1 1 1 | 10 2 1 1 | 10 2 | 47 | -0.062993 | | 1 1 1 1 | 13 2 1 1 | 13 2 | 80 | -0.080006 | | 1 1 1 1 | 15 2 1 1 | 15 2 | 107 | -0.063414 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9579 Printed all single excitations greater than 0.191349 Printed all double excitations greater than 0.058187 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 6.8028 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.4813 % Double Excitation Contribution : 7.5187 % ||T1||/||T2|| : 3.5072 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 1 | 1 | | -0.476013 | | 1 1 | 3 1 | 3 | | 0.783234 | | 1 1 | 6 1 | 6 | | -0.192649 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 2 1 1 | 3 2 | 5 | -0.058512 | | 1 1 1 1 | 3 3 1 1 | 3 3 | 6 | -0.079181 | | 1 1 1 1 | 4 3 1 1 | 4 3 | 9 | 0.081352 | | 1 1 1 1 | 7 3 1 1 | 7 3 | 24 | -0.111414 | | 1 1 1 1 | 9 3 1 1 | 9 3 | 39 | 0.067013 | | 1 1 1 1 | 10 3 1 1 | 10 3 | 48 | -0.067069 | | 1 1 1 1 | 13 3 1 1 | 13 3 | 81 | -0.065201 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9587 Printed all single excitations greater than 0.192334 Printed all double excitations greater than 0.054840 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 3356 Converging for 3 roots. Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 1 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1333860197 3.6296182297 2 0.2180067328 5.9322649659 3 0.2455849419 6.6827062100 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -7.877343519151196 @@ 1 2 -7.792722806051468 @@ 1 3 -7.765144596936637 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.6296 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7602 % Double Excitation Contribution (+/-): 0.0000 % / 1.2398 % ||T1||/||T2|| : 8.9253 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 1 | 1 | | 0.803415 | | 1 1 | 3 1 | 3 | | 0.499044 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.023234 | | 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | 0.034589 | | 1 1 1 1 | 7 1 1 1 | 7 1 | (-) 22 | -0.040518 | | 1 1 1 1 | 9 1 1 1 | 9 1 | (-) 37 | 0.032494 | | 1 1 1 1 | 10 1 1 1 | 10 1 | (-) 46 | -0.029388 | | 1 1 1 1 | 13 1 1 1 | 13 1 | (-) 79 | -0.028956 | | 1 1 1 1 | 15 1 1 1 | 15 1 | (-) 106 | -0.026520 | | 1 1 1 1 | 16 1 1 1 | 16 1 | (-) 121 | 0.026197 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9498 Printed all single excitations greater than 0.198756 Printed all double excitations greater than 0.022269 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.9323 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3648 % Double Excitation Contribution (+/-): 0.0000 % / 1.6352 % ||T1||/||T2|| : 7.7559 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 1 | 2 | | 0.871774 | | 1 1 | 4 1 | 4 | | -0.241006 | | 1 1 | 6 1 | 6 | | 0.200906 | | 1 1 | 7 1 | 7 | | 0.286465 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.045365 | | 1 1 1 1 | 3 2 1 1 | 3 2 | (-) 5 | -0.040356 | | 1 1 1 1 | 4 2 1 1 | 4 2 | (-) 8 | 0.035581 | | 1 1 1 1 | 7 2 1 1 | 7 2 | (-) 23 | -0.048730 | | 1 1 1 1 | 9 2 1 1 | 9 2 | (-) 38 | 0.038325 | | 1 1 1 1 | 10 2 1 1 | 10 2 | (-) 47 | -0.030048 | | 1 1 1 1 | 13 2 1 1 | 13 2 | (-) 80 | -0.037377 | | 1 1 1 1 | 15 2 1 1 | 15 2 | (-) 107 | -0.030147 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9760 Printed all single excitations greater than 0.198358 Printed all double excitations greater than 0.025575 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 6.6827 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9390 % Double Excitation Contribution (+/-): 0.0000 % / 2.0610 % ||T1||/||T2|| : 6.8935 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 1 | 1 | | -0.563190 | | 1 1 | 3 1 | 3 | | 0.723960 | | 1 1 | 6 1 | 6 | | -0.259795 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 1 1 | 3 1 | (-) 4 | 0.065702 | | 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | -0.033788 | | 1 1 1 1 | 7 1 1 1 | 7 1 | (-) 22 | 0.046014 | | 1 1 1 1 | 4 3 1 1 | 4 3 | (-) 9 | 0.031515 | | 1 1 1 1 | 7 3 1 1 | 7 3 | (-) 24 | -0.037058 | | 1 1 1 1 | 9 3 1 1 | 9 3 | (-) 39 | 0.031329 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9590 Printed all single excitations greater than 0.197928 Printed all double excitations greater than 0.028712 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1344 Converging for 3 roots. Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 2 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1818080818 4.9472495663 2 0.2619972254 7.1293071626 3 0.3064213722 8.3381496890 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -7.828921457029177 @@ 2 2 -7.748732313416776 @@ 2 3 -7.704308166632074 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.9472 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.9545 % Double Excitation Contribution : 9.0455 % ||T1||/||T2|| : 3.1710 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 1 | 1 | | 0.734552 | | 2 1 | 2 1 | 2 | | -0.551245 | | 2 1 | 3 1 | 3 | | -0.203637 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.078981 | | 2 1 1 1 | 3 1 1 1 | 3 1 | 3 | -0.078358 | | 2 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.077808 | | 2 1 1 1 | 7 1 1 1 | 7 1 | 7 | -0.093628 | | 2 1 1 1 | 9 1 1 1 | 9 1 | 9 | 0.065388 | | 2 1 1 1 | 10 1 1 1 | 10 1 | 10 | -0.061037 | | 2 1 1 1 | 13 1 1 1 | 13 1 | 13 | -0.062906 | | 2 1 1 1 | 21 2 1 1 | 21 2 | 45 | 0.064020 | | 2 1 1 1 | 23 2 1 1 | 23 2 | 47 | 0.062384 | | 2 1 1 1 | 24 2 1 1 | 24 2 | 48 | -0.062585 | | 2 1 1 1 | 3 3 1 1 | 3 3 | 51 | 0.066548 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9697 Printed all single excitations greater than 0.190740 Printed all double excitations greater than 0.060151 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.1293 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.6766 % Double Excitation Contribution : 8.3234 % ||T1||/||T2|| : 3.3188 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 1 | 1 | | 0.601989 | | 2 1 | 2 1 | 2 | | 0.695227 | | 2 1 | 4 1 | 4 | | 0.248665 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.059731 | | 2 1 1 1 | 3 1 1 1 | 3 1 | 3 | -0.058779 | | 2 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.059384 | | 2 1 1 1 | 7 1 1 1 | 7 1 | 7 | -0.082015 | | 2 1 1 1 | 9 1 1 1 | 9 1 | 9 | 0.060286 | | 2 1 1 1 | 21 2 1 1 | 21 2 | 45 | -0.072295 | | 2 1 1 1 | 23 2 1 1 | 23 2 | 47 | -0.075246 | | 2 1 1 1 | 24 2 1 1 | 24 2 | 48 | 0.071601 | | 2 1 1 1 | 3 3 1 1 | 3 3 | 51 | -0.084785 | | 2 1 1 1 | 5 3 1 1 | 5 3 | 53 | 0.058902 | | 2 1 1 1 | 6 3 1 1 | 6 3 | 54 | -0.061364 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9792 Printed all single excitations greater than 0.191496 Printed all double excitations greater than 0.057701 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.3381 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.4921 % Double Excitation Contribution : 8.5079 % ||T1||/||T2|| : 3.2793 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 3 1 | 3 | | 0.920990 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 17 4 1 1 | 17 4 | 89 | -0.087517 | | 2 1 1 1 | 18 4 1 1 | 18 4 | 90 | -0.060410 | | 2 1 1 1 | 19 4 1 1 | 19 4 | 91 | -0.090528 | | 2 1 1 1 | 20 4 1 1 | 20 4 | 92 | 0.093948 | | 2 1 1 1 | 23 4 1 1 | 23 4 | 95 | -0.128806 | | 2 1 1 1 | 1 5 1 1 | 1 5 | 97 | 0.087915 | | 2 1 1 1 | 2 5 1 1 | 2 5 | 98 | -0.065642 | | 2 1 1 1 | 5 5 1 1 | 5 5 | 101 | -0.086303 | | 2 1 1 1 | 7 5 1 1 | 7 5 | 103 | -0.068996 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9578 Printed all single excitations greater than 0.191303 Printed all double excitations greater than 0.058337 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 2664 Converging for 3 roots. Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 2 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1655101226 4.5037595358 2 0.2557560503 6.9594761493 3 0.2961606332 8.0589407765 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -7.845219416260888 @@ 2 2 -7.754973488506169 @@ 2 3 -7.714568905677467 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.5038 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4102 % Double Excitation Contribution (+/-): 0.0000 % / 1.5898 % ||T1||/||T2|| : 7.8678 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 1 | 1 | | 0.671549 | | 2 1 | 2 1 | 2 | | -0.605460 | | 2 1 | 3 1 | 3 | | -0.312773 | | 2 1 | 4 1 | 4 | | -0.221875 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.031134 | | 2 1 1 1 | 3 1 1 1 | 3 1 | (-) 3 | 0.031457 | | 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.030967 | | 2 1 1 1 | 7 1 1 1 | 7 1 | (-) 7 | 0.039435 | | 2 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.028028 | | 2 1 1 1 | 13 1 1 1 | 13 1 | (-) 13 | 0.026390 | | 2 1 1 1 | 21 2 1 1 | 21 2 | (-) 45 | -0.025675 | | 2 1 1 1 | 23 2 1 1 | 23 2 | (-) 47 | -0.025980 | | 2 1 1 1 | 24 2 1 1 | 24 2 | (-) 48 | 0.025587 | | 2 1 1 1 | 3 3 1 1 | 3 3 | (-) 51 | -0.031187 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9867 Printed all single excitations greater than 0.198404 Printed all double excitations greater than 0.025217 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.9595 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9787 % Double Excitation Contribution (+/-): 0.0000 % / 2.0213 % ||T1||/||T2|| : 6.9622 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 1 | 1 | | 0.717111 | | 2 1 | 2 1 | 2 | | 0.580761 | | 2 1 | 3 1 | 3 | | 0.207989 | | 2 1 | 4 1 | 4 | | 0.262677 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.036959 | | 2 1 1 1 | 3 1 1 1 | 3 1 | (-) 3 | 0.038377 | | 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.037150 | | 2 1 1 1 | 7 1 1 1 | 7 1 | (-) 7 | 0.049515 | | 2 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.035981 | | 2 1 1 1 | 13 1 1 1 | 13 1 | (-) 13 | 0.033990 | | 2 1 1 1 | 3 3 1 1 | 3 3 | (-) 51 | 0.033142 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9869 Printed all single excitations greater than 0.197968 Printed all double excitations greater than 0.028435 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.0589 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0303 % Double Excitation Contribution (+/-): 0.0000 % / 1.9697 % ||T1||/||T2|| : 7.0547 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 2 1 | 2 | | -0.385137 | | 2 1 | 3 1 | 3 | | 0.884270 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 3 1 1 | 3 3 | (-) 51 | -0.028819 | | 2 1 1 1 | 17 4 1 1 | 17 4 | (-) 89 | 0.044899 | | 2 1 1 1 | 19 4 1 1 | 19 4 | (-) 91 | 0.044029 | | 2 1 1 1 | 20 4 1 1 | 20 4 | (-) 92 | -0.039863 | | 2 1 1 1 | 23 4 1 1 | 23 4 | (-) 95 | 0.049868 | | 2 1 1 1 | 1 5 1 1 | 1 5 | (-) 97 | -0.038286 | | 2 1 1 1 | 2 5 1 1 | 2 5 | (-) 98 | 0.031435 | | 2 1 1 1 | 5 5 1 1 | 5 5 | (-) 101 | 0.034563 | | 2 1 1 1 | 7 5 1 1 | 7 5 | (-) 103 | 0.028291 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9714 Printed all single excitations greater than 0.198020 Printed all double excitations greater than 0.028069 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1344 Converging for 3 roots. Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 3 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1818080818 4.9472495663 2 0.2619972254 7.1293071626 3 0.3064213722 8.3381496890 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -7.828921457029177 @@ 3 2 -7.748732313416777 @@ 3 3 -7.704308166632064 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.9472 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.9545 % Double Excitation Contribution : 9.0455 % ||T1||/||T2|| : 3.1710 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 1 | 1 | | 0.734552 | | 3 1 | 2 1 | 2 | | -0.551245 | | 3 1 | 3 1 | 3 | | -0.203637 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.078981 | | 3 1 1 1 | 3 1 1 1 | 3 1 | 3 | -0.078358 | | 3 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.077808 | | 3 1 1 1 | 7 1 1 1 | 7 1 | 7 | -0.093628 | | 3 1 1 1 | 9 1 1 1 | 9 1 | 9 | 0.065388 | | 3 1 1 1 | 10 1 1 1 | 10 1 | 10 | -0.061037 | | 3 1 1 1 | 13 1 1 1 | 13 1 | 13 | -0.062906 | | 3 1 1 1 | 21 2 1 1 | 21 2 | 45 | 0.064020 | | 3 1 1 1 | 23 2 1 1 | 23 2 | 47 | 0.062384 | | 3 1 1 1 | 24 2 1 1 | 24 2 | 48 | -0.062585 | | 3 1 1 1 | 3 3 1 1 | 3 3 | 51 | 0.066548 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9697 Printed all single excitations greater than 0.190740 Printed all double excitations greater than 0.060151 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.1293 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.6766 % Double Excitation Contribution : 8.3234 % ||T1||/||T2|| : 3.3188 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 1 | 1 | | 0.601989 | | 3 1 | 2 1 | 2 | | 0.695227 | | 3 1 | 4 1 | 4 | | 0.248665 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.059731 | | 3 1 1 1 | 3 1 1 1 | 3 1 | 3 | -0.058779 | | 3 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.059384 | | 3 1 1 1 | 7 1 1 1 | 7 1 | 7 | -0.082015 | | 3 1 1 1 | 9 1 1 1 | 9 1 | 9 | 0.060286 | | 3 1 1 1 | 21 2 1 1 | 21 2 | 45 | -0.072295 | | 3 1 1 1 | 23 2 1 1 | 23 2 | 47 | -0.075246 | | 3 1 1 1 | 24 2 1 1 | 24 2 | 48 | 0.071601 | | 3 1 1 1 | 3 3 1 1 | 3 3 | 51 | -0.084785 | | 3 1 1 1 | 5 3 1 1 | 5 3 | 53 | 0.058902 | | 3 1 1 1 | 6 3 1 1 | 6 3 | 54 | -0.061364 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9792 Printed all single excitations greater than 0.191496 Printed all double excitations greater than 0.057701 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.3381 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.4921 % Double Excitation Contribution : 8.5079 % ||T1||/||T2|| : 3.2793 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 3 1 | 3 | | 0.920990 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 17 4 1 1 | 17 4 | 89 | -0.087517 | | 3 1 1 1 | 18 4 1 1 | 18 4 | 90 | -0.060410 | | 3 1 1 1 | 19 4 1 1 | 19 4 | 91 | -0.090528 | | 3 1 1 1 | 20 4 1 1 | 20 4 | 92 | 0.093948 | | 3 1 1 1 | 23 4 1 1 | 23 4 | 95 | -0.128806 | | 3 1 1 1 | 1 5 1 1 | 1 5 | 97 | 0.087915 | | 3 1 1 1 | 2 5 1 1 | 2 5 | 98 | -0.065642 | | 3 1 1 1 | 5 5 1 1 | 5 5 | 101 | -0.086303 | | 3 1 1 1 | 7 5 1 1 | 7 5 | 103 | -0.068996 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9578 Printed all single excitations greater than 0.191303 Printed all double excitations greater than 0.058337 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 2664 Converging for 3 roots. Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 3 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1655101226 4.5037595358 2 0.2557560503 6.9594761493 3 0.2961606332 8.0589407765 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -7.845219416260889 @@ 3 2 -7.754973488506170 @@ 3 3 -7.714568905677462 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.5038 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4102 % Double Excitation Contribution (+/-): 0.0000 % / 1.5898 % ||T1||/||T2|| : 7.8678 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 1 | 1 | | 0.671549 | | 3 1 | 2 1 | 2 | | -0.605460 | | 3 1 | 3 1 | 3 | | -0.312773 | | 3 1 | 4 1 | 4 | | -0.221875 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.031134 | | 3 1 1 1 | 3 1 1 1 | 3 1 | (-) 3 | 0.031457 | | 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.030967 | | 3 1 1 1 | 7 1 1 1 | 7 1 | (-) 7 | 0.039435 | | 3 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.028028 | | 3 1 1 1 | 13 1 1 1 | 13 1 | (-) 13 | 0.026390 | | 3 1 1 1 | 21 2 1 1 | 21 2 | (-) 45 | -0.025675 | | 3 1 1 1 | 23 2 1 1 | 23 2 | (-) 47 | -0.025980 | | 3 1 1 1 | 24 2 1 1 | 24 2 | (-) 48 | 0.025587 | | 3 1 1 1 | 3 3 1 1 | 3 3 | (-) 51 | -0.031187 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9867 Printed all single excitations greater than 0.198404 Printed all double excitations greater than 0.025217 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.9595 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9787 % Double Excitation Contribution (+/-): 0.0000 % / 2.0213 % ||T1||/||T2|| : 6.9622 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 1 | 1 | | 0.717111 | | 3 1 | 2 1 | 2 | | 0.580761 | | 3 1 | 3 1 | 3 | | 0.207989 | | 3 1 | 4 1 | 4 | | 0.262677 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.036959 | | 3 1 1 1 | 3 1 1 1 | 3 1 | (-) 3 | 0.038377 | | 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.037150 | | 3 1 1 1 | 7 1 1 1 | 7 1 | (-) 7 | 0.049515 | | 3 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.035981 | | 3 1 1 1 | 13 1 1 1 | 13 1 | (-) 13 | 0.033990 | | 3 1 1 1 | 3 3 1 1 | 3 3 | (-) 51 | 0.033142 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9869 Printed all single excitations greater than 0.197968 Printed all double excitations greater than 0.028435 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.0589 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0303 % Double Excitation Contribution (+/-): 0.0000 % / 1.9697 % ||T1||/||T2|| : 7.0547 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 2 1 | 2 | | -0.385137 | | 3 1 | 3 1 | 3 | | 0.884270 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 3 3 1 1 | 3 3 | (-) 51 | -0.028819 | | 3 1 1 1 | 17 4 1 1 | 17 4 | (-) 89 | 0.044899 | | 3 1 1 1 | 19 4 1 1 | 19 4 | (-) 91 | 0.044029 | | 3 1 1 1 | 20 4 1 1 | 20 4 | (-) 92 | -0.039863 | | 3 1 1 1 | 23 4 1 1 | 23 4 | (-) 95 | 0.049868 | | 3 1 1 1 | 1 5 1 1 | 1 5 | (-) 97 | -0.038286 | | 3 1 1 1 | 2 5 1 1 | 2 5 | (-) 98 | 0.031435 | | 3 1 1 1 | 5 5 1 1 | 5 5 | (-) 101 | 0.034563 | | 3 1 1 1 | 7 5 1 1 | 7 5 | (-) 103 | 0.028291 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9714 Printed all single excitations greater than 0.198020 Printed all double excitations greater than 0.028069 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1071 Converging for 3 roots. Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 4 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3051082891 8.3024188804 2 0.5534870633 15.0611491345 3 0.5815214805 15.8240044316 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -7.705621249727365 @@ 4 2 -7.457242475536129 @@ 4 3 -7.429208058351767 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.3024 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.4901 % Double Excitation Contribution : 8.5099 % ||T1||/||T2|| : 3.2789 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 1 | 1 | | 0.945836 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 1 1 1 | 1 1 | 577 | -0.096287 | | 4 1 1 1 | 3 1 1 1 | 3 1 | 579 | -0.096528 | | 4 1 1 1 | 4 1 1 1 | 4 1 | 580 | 0.096254 | | 4 1 1 1 | 7 1 1 1 | 7 1 | 583 | -0.119559 | | 4 1 1 1 | 9 1 1 1 | 9 1 | 585 | 0.084749 | | 4 1 1 1 | 10 1 1 1 | 10 1 | 586 | -0.074462 | | 4 1 1 1 | 2 2 1 1 | 2 2 | 589 | -0.080923 | | 4 1 1 1 | 4 2 1 1 | 4 2 | 591 | -0.066865 | | 4 1 1 1 | 5 2 1 1 | 5 2 | 592 | 0.058823 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9818 Printed all single excitations greater than 0.191301 Printed all double excitations greater than 0.058344 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.0611 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 66.9711 % Double Excitation Contribution : 33.0289 % ||T1||/||T2|| : 1.4240 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 2 1 | 2 | | 0.500970 | | 4 1 | 3 1 | 3 | | 0.626396 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | 0.143016 | | 3 2 1 1 | 1 2 1 1 | 1 2 | 25 | 0.143016 | | 3 2 1 1 | 2 2 1 1 | 2 2 | 26 | -0.181941 | | 3 2 1 1 | 3 2 1 1 | 3 2 | 27 | -0.153180 | | 3 2 1 1 | 2 3 1 1 | 2 3 | 50 | -0.153180 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.8742 Printed all single excitations greater than 0.163672 Printed all double excitations greater than 0.114941 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.8240 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 82.4082 % Double Excitation Contribution : 17.5918 % ||T1||/||T2|| : 2.1644 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 2 1 | 2 | | -0.807158 | | 4 1 | 3 1 | 3 | | 0.410712 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | 0.091549 | | 3 2 1 1 | 3 1 1 1 | 3 1 | 3 | 0.086046 | | 3 2 1 1 | 1 2 1 1 | 1 2 | 25 | 0.091549 | | 3 2 1 1 | 2 2 1 1 | 2 2 | 26 | -0.084084 | | 3 2 1 1 | 3 2 1 1 | 3 2 | 27 | -0.091617 | | 3 2 1 1 | 1 3 1 1 | 1 3 | 49 | 0.086046 | | 3 2 1 1 | 2 3 1 1 | 2 3 | 50 | -0.091617 | | 3 2 1 1 | 3 3 1 1 | 3 3 | 51 | -0.090155 | | 4 1 1 1 | 1 5 1 1 | 1 5 | 621 | 0.090421 | | 4 1 1 1 | 3 5 1 1 | 3 5 | 623 | 0.089905 | | 4 1 1 1 | 4 5 1 1 | 4 5 | 624 | -0.089050 | | 4 1 1 1 | 7 5 1 1 | 7 5 | 627 | 0.101559 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9583 Printed all single excitations greater than 0.181558 Printed all double excitations greater than 0.083885 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 2131 Converging for 3 roots. Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 4 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3049540030 8.2982205411 2 0.5648386402 15.3700412563 3 0.5851440391 15.9225792658 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -7.705775535862481 @@ 4 2 -7.445890898583372 @@ 4 3 -7.425585499738593 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.2982 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8857 % Double Excitation Contribution (+/-): 0.0000 % / 2.1143 % ||T1||/||T2|| : 6.8042 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 1 | 1 | | 0.977656 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 1 1 1 | 1 1 | (-) 577 | 0.049035 | | 4 1 1 1 | 3 1 1 1 | 3 1 | (-) 579 | 0.049343 | | 4 1 1 1 | 4 1 1 1 | 4 1 | (-) 580 | -0.048584 | | 4 1 1 1 | 7 1 1 1 | 7 1 | (-) 583 | 0.061382 | | 4 1 1 1 | 9 1 1 1 | 9 1 | (-) 585 | -0.043433 | | 4 1 1 1 | 10 1 1 1 | 10 1 | (-) 586 | 0.038503 | | 4 1 1 1 | 2 2 1 1 | 2 2 | (-) 589 | 0.041474 | | 4 1 1 1 | 4 2 1 1 | 4 2 | (-) 591 | 0.034470 | | 4 1 1 1 | 5 2 1 1 | 5 2 | (-) 592 | -0.030449 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9869 Printed all single excitations greater than 0.197874 Printed all double excitations greater than 0.029081 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.3700 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9610 % Double Excitation Contribution (+/-): 0.0000 % / 2.0390 % ||T1||/||T2|| : 6.9313 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 2 1 | 2 | | 0.741483 | | 4 1 | 3 1 | 3 | | 0.633327 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 5 1 1 | 1 5 | (-) 621 | 0.037123 | | 4 1 1 1 | 3 5 1 1 | 3 5 | (-) 623 | 0.037025 | | 4 1 1 1 | 4 5 1 1 | 4 5 | (-) 624 | -0.036899 | | 4 1 1 1 | 7 5 1 1 | 7 5 | (-) 627 | 0.043367 | | 4 1 1 1 | 9 5 1 1 | 9 5 | (-) 629 | -0.029879 | | 4 1 1 1 | 10 5 1 1 | 10 5 | (-) 630 | 0.030607 | | 4 1 1 1 | 2 6 1 1 | 2 6 | (-) 633 | 0.028631 | | 4 1 1 1 | 1 9 1 1 | 1 9 | (-) 665 | 0.030309 | | 4 1 1 1 | 3 9 1 1 | 3 9 | (-) 667 | 0.029895 | | 4 1 1 1 | 4 9 1 1 | 4 9 | (-) 668 | -0.029294 | | 4 1 1 1 | 7 9 1 1 | 7 9 | (-) 671 | 0.035308 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9816 Printed all single excitations greater than 0.197950 Printed all double excitations greater than 0.028559 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.9226 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8796 % Double Excitation Contribution (+/-): 0.0000 % / 2.1204 % ||T1||/||T2|| : 6.7941 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 2 1 | 2 | | -0.640698 | | 4 1 | 3 1 | 3 | | 0.749597 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 5 1 1 | 1 5 | (-) 621 | -0.032710 | | 4 1 1 1 | 3 5 1 1 | 3 5 | (-) 623 | -0.032771 | | 4 1 1 1 | 4 5 1 1 | 4 5 | (-) 624 | 0.032954 | | 4 1 1 1 | 7 5 1 1 | 7 5 | (-) 627 | -0.039339 | | 4 1 1 1 | 1 9 1 1 | 1 9 | (-) 665 | 0.035799 | | 4 1 1 1 | 3 9 1 1 | 3 9 | (-) 667 | 0.035840 | | 4 1 1 1 | 4 9 1 1 | 4 9 | (-) 668 | -0.034411 | | 4 1 1 1 | 7 9 1 1 | 7 9 | (-) 671 | 0.044370 | | 4 1 1 1 | 9 9 1 1 | 9 9 | (-) 673 | -0.031648 | | 4 1 1 1 | 2 10 1 1 | 2 10 | (-) 677 | 0.029546 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9924 Printed all single excitations greater than 0.197868 Printed all double excitations greater than 0.029124 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 44 Number of t2 amplitudes : 1656 Total number of amplitudes in ccsd : 1700 Iter. 1: Coupled cluster RSTAR energy : -8.0107295388279631 Iter. 1: Coupled cluster CC3 energy : -8.0107295447084876 CC3 energy converged to within 0.10D-07 is -8.010729544708 Final 2-norm of the CC vector function: 3.05895424D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -7.9735657360 Total RSTAR energy: -8.0107295388 Total CC3 energy: -8.0107295447 +--------------------------------------------+ ! Calculating singlet intermediates for CCLR ! +--------------------------------------------+ E-intermediates calculated Fock-intermediate calculated Gamma-intermediate calculated BF-intermediate calculated C-intermediate calculated D-intermediate calculated +--------------------------------------------+ ! Calculating triplet intermediates for CCLR ! +--------------------------------------------+ Triplet D and CD intermediate calculated ******************************************************************* * * *---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------* * * *---------- CALCULATION OF EXCITATION ENERGIES >---------* * * ******************************************************************* +--------------------------+ ! CC3 Excitation Energies ! +--------------------------+ -------------------------- Symmetry class Nr.: 1 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1700 Converging for 3 roots. Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 1 MULTIPLICITY 1 CC3 excitation energies with Omega= 0.250000 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1459789209 3.9722885041 2 0.2313592859 6.2956064198 3 0.2499996823 6.8028374077 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -7.864750623774271 @@ 1 2 -7.779370258786564 @@ 1 3 -7.760729862397555 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.9723 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.3039 % Double Excitation Contribution : 8.6961 % ||T1||/||T2|| : 3.2403 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 1 | 1 | | 0.813200 | | 1 1 | 3 1 | 3 | | 0.445748 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.082488 | | 1 1 1 1 | 3 1 1 1 | 3 1 | 4 | -0.127601 | | 1 1 1 1 | 4 1 1 1 | 4 1 | 7 | 0.085759 | | 1 1 1 1 | 7 1 1 1 | 7 1 | 22 | -0.103075 | | 1 1 1 1 | 9 1 1 1 | 9 1 | 37 | 0.065153 | | 1 1 1 1 | 10 1 1 1 | 10 1 | 46 | -0.072437 | | 1 1 1 1 | 13 1 1 1 | 13 1 | 79 | -0.064468 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9564 Printed all single excitations greater than 0.191106 Printed all double excitations greater than 0.058978 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.2956 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.5357 % Double Excitation Contribution : 8.4643 % ||T1||/||T2|| : 3.2885 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 1 | 2 | | 0.900588 | | 1 1 | 6 1 | 6 | | 0.204052 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.099882 | | 1 1 1 1 | 3 2 1 1 | 3 2 | 5 | -0.088604 | | 1 1 1 1 | 4 2 1 1 | 4 2 | 8 | 0.094509 | | 1 1 1 1 | 7 2 1 1 | 7 2 | 23 | -0.126097 | | 1 1 1 1 | 9 2 1 1 | 9 2 | 38 | 0.088158 | | 1 1 1 1 | 10 2 1 1 | 10 2 | 47 | -0.062993 | | 1 1 1 1 | 13 2 1 1 | 13 2 | 80 | -0.080006 | | 1 1 1 1 | 15 2 1 1 | 15 2 | 107 | -0.063414 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9579 Printed all single excitations greater than 0.191349 Printed all double excitations greater than 0.058187 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 6.8028 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.4813 % Double Excitation Contribution : 7.5187 % ||T1||/||T2|| : 3.5072 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 1 | 1 | | -0.476013 | | 1 1 | 3 1 | 3 | | 0.783234 | | 1 1 | 6 1 | 6 | | -0.192649 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 2 1 1 | 3 2 | 5 | -0.058512 | | 1 1 1 1 | 3 3 1 1 | 3 3 | 6 | -0.079181 | | 1 1 1 1 | 4 3 1 1 | 4 3 | 9 | 0.081352 | | 1 1 1 1 | 7 3 1 1 | 7 3 | 24 | -0.111414 | | 1 1 1 1 | 9 3 1 1 | 9 3 | 39 | 0.067013 | | 1 1 1 1 | 10 3 1 1 | 10 3 | 48 | -0.067069 | | 1 1 1 1 | 13 3 1 1 | 13 3 | 81 | -0.065201 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9587 Printed all single excitations greater than 0.192334 Printed all double excitations greater than 0.054840 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= 0.250000 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.145979 3.972289 2 0.231359 6.295606 3 0.250000 6.802837 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 -7.760729862397350 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.9723 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.3039 % Double Excitation Contribution : 8.6961 % ||T1||/||T2|| : 3.2403 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 1 | 1 | | 0.813200 | | 1 1 | 3 1 | 3 | | 0.445748 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.082488 | | 1 1 1 1 | 3 1 1 1 | 3 1 | 4 | -0.127601 | | 1 1 1 1 | 4 1 1 1 | 4 1 | 7 | 0.085759 | | 1 1 1 1 | 7 1 1 1 | 7 1 | 22 | -0.103075 | | 1 1 1 1 | 9 1 1 1 | 9 1 | 37 | 0.065153 | | 1 1 1 1 | 10 1 1 1 | 10 1 | 46 | -0.072437 | | 1 1 1 1 | 13 1 1 1 | 13 1 | 79 | -0.064468 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9564 Printed all single excitations greater than 0.191106 Printed all double excitations greater than 0.058978 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.2956 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.5357 % Double Excitation Contribution : 8.4643 % ||T1||/||T2|| : 3.2885 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 1 | 2 | | 0.900588 | | 1 1 | 6 1 | 6 | | 0.204052 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.099882 | | 1 1 1 1 | 3 2 1 1 | 3 2 | 5 | -0.088604 | | 1 1 1 1 | 4 2 1 1 | 4 2 | 8 | 0.094509 | | 1 1 1 1 | 7 2 1 1 | 7 2 | 23 | -0.126097 | | 1 1 1 1 | 9 2 1 1 | 9 2 | 38 | 0.088158 | | 1 1 1 1 | 10 2 1 1 | 10 2 | 47 | -0.062993 | | 1 1 1 1 | 13 2 1 1 | 13 2 | 80 | -0.080006 | | 1 1 1 1 | 15 2 1 1 | 15 2 | 107 | -0.063414 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9579 Printed all single excitations greater than 0.191349 Printed all double excitations greater than 0.058187 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 6.8028 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.4813 % Double Excitation Contribution : 7.5187 % ||T1||/||T2|| : 3.5072 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 1 | 1 | | -0.476013 | | 1 1 | 3 1 | 3 | | 0.783234 | | 1 1 | 6 1 | 6 | | -0.192649 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 2 1 1 | 3 2 | 5 | -0.058512 | | 1 1 1 1 | 3 3 1 1 | 3 3 | 6 | -0.079181 | | 1 1 1 1 | 4 3 1 1 | 4 3 | 9 | 0.081352 | | 1 1 1 1 | 7 3 1 1 | 7 3 | 24 | -0.111414 | | 1 1 1 1 | 9 3 1 1 | 9 3 | 39 | 0.067013 | | 1 1 1 1 | 10 3 1 1 | 10 3 | 48 | -0.067069 | | 1 1 1 1 | 13 3 1 1 | 13 3 | 81 | -0.065201 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9587 Printed all single excitations greater than 0.192334 Printed all double excitations greater than 0.054840 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= 0.231359 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.145979 3.972289 2 0.231359 6.295606 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 -7.779370258786379 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.9723 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.3039 % Double Excitation Contribution : 8.6961 % ||T1||/||T2|| : 3.2403 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 1 | 1 | | 0.813200 | | 1 1 | 3 1 | 3 | | 0.445748 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.082488 | | 1 1 1 1 | 3 1 1 1 | 3 1 | 4 | -0.127601 | | 1 1 1 1 | 4 1 1 1 | 4 1 | 7 | 0.085759 | | 1 1 1 1 | 7 1 1 1 | 7 1 | 22 | -0.103075 | | 1 1 1 1 | 9 1 1 1 | 9 1 | 37 | 0.065153 | | 1 1 1 1 | 10 1 1 1 | 10 1 | 46 | -0.072437 | | 1 1 1 1 | 13 1 1 1 | 13 1 | 79 | -0.064468 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9564 Printed all single excitations greater than 0.191106 Printed all double excitations greater than 0.058978 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.2956 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.5357 % Double Excitation Contribution : 8.4643 % ||T1||/||T2|| : 3.2885 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 1 | 2 | | 0.900588 | | 1 1 | 6 1 | 6 | | 0.204052 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.099882 | | 1 1 1 1 | 3 2 1 1 | 3 2 | 5 | -0.088604 | | 1 1 1 1 | 4 2 1 1 | 4 2 | 8 | 0.094509 | | 1 1 1 1 | 7 2 1 1 | 7 2 | 23 | -0.126097 | | 1 1 1 1 | 9 2 1 1 | 9 2 | 38 | 0.088158 | | 1 1 1 1 | 10 2 1 1 | 10 2 | 47 | -0.062993 | | 1 1 1 1 | 13 2 1 1 | 13 2 | 80 | -0.080006 | | 1 1 1 1 | 15 2 1 1 | 15 2 | 107 | -0.063414 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9579 Printed all single excitations greater than 0.191349 Printed all double excitations greater than 0.058187 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.145979 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.145979 3.972289 Converged root to diff. 0.000000 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -7.864750623774309 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.9723 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.3039 % Double Excitation Contribution : 8.6961 % ||T1||/||T2|| : 3.2403 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 1 | 1 | | 0.813200 | | 1 1 | 3 1 | 3 | | 0.445748 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.082488 | | 1 1 1 1 | 3 1 1 1 | 3 1 | 4 | -0.127601 | | 1 1 1 1 | 4 1 1 1 | 4 1 | 7 | 0.085759 | | 1 1 1 1 | 7 1 1 1 | 7 1 | 22 | -0.103075 | | 1 1 1 1 | 9 1 1 1 | 9 1 | 37 | 0.065153 | | 1 1 1 1 | 10 1 1 1 | 10 1 | 46 | -0.072437 | | 1 1 1 1 | 13 1 1 1 | 13 1 | 79 | -0.064468 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9564 Printed all single excitations greater than 0.191106 Printed all double excitations greater than 0.058978 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 3356 Converging for 3 roots. Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 1 MULTIPLICITY 3 CC3 excitation energies with Omega= 0.245585 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1333860121 3.6296180243 2 0.2180067407 5.9322651818 3 0.2455849428 6.6827062350 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -7.877343532577174 @@ 1 2 -7.792722803998502 @@ 1 3 -7.765144601898817 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.6296 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7602 % Double Excitation Contribution (+/-): 0.0000 % / 1.2398 % ||T1||/||T2|| : 8.9253 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 1 | 1 | | 0.803415 | | 1 1 | 3 1 | 3 | | 0.499044 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.023234 | | 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | 0.034589 | | 1 1 1 1 | 7 1 1 1 | 7 1 | (-) 22 | -0.040518 | | 1 1 1 1 | 9 1 1 1 | 9 1 | (-) 37 | 0.032494 | | 1 1 1 1 | 10 1 1 1 | 10 1 | (-) 46 | -0.029388 | | 1 1 1 1 | 13 1 1 1 | 13 1 | (-) 79 | -0.028956 | | 1 1 1 1 | 15 1 1 1 | 15 1 | (-) 106 | -0.026520 | | 1 1 1 1 | 16 1 1 1 | 16 1 | (-) 121 | 0.026197 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9498 Printed all single excitations greater than 0.198756 Printed all double excitations greater than 0.022269 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.9323 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3648 % Double Excitation Contribution (+/-): 0.0000 % / 1.6352 % ||T1||/||T2|| : 7.7559 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 1 | 2 | | 0.871774 | | 1 1 | 4 1 | 4 | | -0.241006 | | 1 1 | 6 1 | 6 | | 0.200906 | | 1 1 | 7 1 | 7 | | 0.286465 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.045365 | | 1 1 1 1 | 3 2 1 1 | 3 2 | (-) 5 | -0.040356 | | 1 1 1 1 | 4 2 1 1 | 4 2 | (-) 8 | 0.035581 | | 1 1 1 1 | 7 2 1 1 | 7 2 | (-) 23 | -0.048730 | | 1 1 1 1 | 9 2 1 1 | 9 2 | (-) 38 | 0.038325 | | 1 1 1 1 | 10 2 1 1 | 10 2 | (-) 47 | -0.030048 | | 1 1 1 1 | 13 2 1 1 | 13 2 | (-) 80 | -0.037377 | | 1 1 1 1 | 15 2 1 1 | 15 2 | (-) 107 | -0.030147 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9760 Printed all single excitations greater than 0.198358 Printed all double excitations greater than 0.025575 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 6.6827 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9390 % Double Excitation Contribution (+/-): 0.0000 % / 2.0610 % ||T1||/||T2|| : 6.8935 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 1 | 1 | | -0.563190 | | 1 1 | 3 1 | 3 | | 0.723960 | | 1 1 | 6 1 | 6 | | -0.259795 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 1 1 | 3 1 | (-) 4 | 0.065702 | | 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | -0.033788 | | 1 1 1 1 | 7 1 1 1 | 7 1 | (-) 22 | 0.046014 | | 1 1 1 1 | 4 3 1 1 | 4 3 | (-) 9 | 0.031515 | | 1 1 1 1 | 7 3 1 1 | 7 3 | (-) 24 | -0.037058 | | 1 1 1 1 | 9 3 1 1 | 9 3 | (-) 39 | 0.031329 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9590 Printed all single excitations greater than 0.197928 Printed all double excitations greater than 0.028712 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= 0.245585 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.133386 3.629618 2 0.218007 5.932265 3 0.245585 6.682706 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 -7.765144601898856 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.6296 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7602 % Double Excitation Contribution (+/-): 0.0000 % / 1.2398 % ||T1||/||T2|| : 8.9253 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 1 | 1 | | 0.803415 | | 1 1 | 3 1 | 3 | | 0.499044 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.023234 | | 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | 0.034589 | | 1 1 1 1 | 7 1 1 1 | 7 1 | (-) 22 | -0.040518 | | 1 1 1 1 | 9 1 1 1 | 9 1 | (-) 37 | 0.032494 | | 1 1 1 1 | 10 1 1 1 | 10 1 | (-) 46 | -0.029388 | | 1 1 1 1 | 13 1 1 1 | 13 1 | (-) 79 | -0.028956 | | 1 1 1 1 | 15 1 1 1 | 15 1 | (-) 106 | -0.026520 | | 1 1 1 1 | 16 1 1 1 | 16 1 | (-) 121 | 0.026197 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9498 Printed all single excitations greater than 0.198756 Printed all double excitations greater than 0.022269 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.9323 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3648 % Double Excitation Contribution (+/-): 0.0000 % / 1.6352 % ||T1||/||T2|| : 7.7559 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 1 | 2 | | 0.871774 | | 1 1 | 4 1 | 4 | | -0.241006 | | 1 1 | 6 1 | 6 | | 0.200906 | | 1 1 | 7 1 | 7 | | 0.286465 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.045365 | | 1 1 1 1 | 3 2 1 1 | 3 2 | (-) 5 | -0.040356 | | 1 1 1 1 | 4 2 1 1 | 4 2 | (-) 8 | 0.035581 | | 1 1 1 1 | 7 2 1 1 | 7 2 | (-) 23 | -0.048730 | | 1 1 1 1 | 9 2 1 1 | 9 2 | (-) 38 | 0.038325 | | 1 1 1 1 | 10 2 1 1 | 10 2 | (-) 47 | -0.030048 | | 1 1 1 1 | 13 2 1 1 | 13 2 | (-) 80 | -0.037377 | | 1 1 1 1 | 15 2 1 1 | 15 2 | (-) 107 | -0.030147 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9760 Printed all single excitations greater than 0.198358 Printed all double excitations greater than 0.025575 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 6.6827 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9390 % Double Excitation Contribution (+/-): 0.0000 % / 2.0610 % ||T1||/||T2|| : 6.8935 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 1 | 1 | | -0.563190 | | 1 1 | 3 1 | 3 | | 0.723960 | | 1 1 | 6 1 | 6 | | -0.259795 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 1 1 | 3 1 | (-) 4 | 0.065702 | | 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | -0.033788 | | 1 1 1 1 | 7 1 1 1 | 7 1 | (-) 22 | 0.046014 | | 1 1 1 1 | 4 3 1 1 | 4 3 | (-) 9 | 0.031515 | | 1 1 1 1 | 7 3 1 1 | 7 3 | (-) 24 | -0.037058 | | 1 1 1 1 | 9 3 1 1 | 9 3 | (-) 39 | 0.031329 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9590 Printed all single excitations greater than 0.197928 Printed all double excitations greater than 0.028712 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= 0.218007 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.133386 3.629618 2 0.218007 5.932265 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 -7.792722803998524 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.6296 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7602 % Double Excitation Contribution (+/-): 0.0000 % / 1.2398 % ||T1||/||T2|| : 8.9253 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 1 | 1 | | 0.803415 | | 1 1 | 3 1 | 3 | | 0.499044 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.023234 | | 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | 0.034589 | | 1 1 1 1 | 7 1 1 1 | 7 1 | (-) 22 | -0.040518 | | 1 1 1 1 | 9 1 1 1 | 9 1 | (-) 37 | 0.032494 | | 1 1 1 1 | 10 1 1 1 | 10 1 | (-) 46 | -0.029388 | | 1 1 1 1 | 13 1 1 1 | 13 1 | (-) 79 | -0.028956 | | 1 1 1 1 | 15 1 1 1 | 15 1 | (-) 106 | -0.026520 | | 1 1 1 1 | 16 1 1 1 | 16 1 | (-) 121 | 0.026197 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9498 Printed all single excitations greater than 0.198756 Printed all double excitations greater than 0.022269 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.9323 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3648 % Double Excitation Contribution (+/-): 0.0000 % / 1.6352 % ||T1||/||T2|| : 7.7559 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 1 | 2 | | 0.871774 | | 1 1 | 4 1 | 4 | | -0.241006 | | 1 1 | 6 1 | 6 | | 0.200906 | | 1 1 | 7 1 | 7 | | 0.286465 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.045365 | | 1 1 1 1 | 3 2 1 1 | 3 2 | (-) 5 | -0.040356 | | 1 1 1 1 | 4 2 1 1 | 4 2 | (-) 8 | 0.035581 | | 1 1 1 1 | 7 2 1 1 | 7 2 | (-) 23 | -0.048730 | | 1 1 1 1 | 9 2 1 1 | 9 2 | (-) 38 | 0.038325 | | 1 1 1 1 | 10 2 1 1 | 10 2 | (-) 47 | -0.030048 | | 1 1 1 1 | 13 2 1 1 | 13 2 | (-) 80 | -0.037377 | | 1 1 1 1 | 15 2 1 1 | 15 2 | (-) 107 | -0.030147 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9760 Printed all single excitations greater than 0.198358 Printed all double excitations greater than 0.025575 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.133386 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.133386 3.629618 Converged root to diff. 0.000000 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -7.877343532577176 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.6296 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7602 % Double Excitation Contribution (+/-): 0.0000 % / 1.2398 % ||T1||/||T2|| : 8.9253 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 1 | 1 | | 0.803415 | | 1 1 | 3 1 | 3 | | 0.499044 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.023234 | | 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | 0.034589 | | 1 1 1 1 | 7 1 1 1 | 7 1 | (-) 22 | -0.040518 | | 1 1 1 1 | 9 1 1 1 | 9 1 | (-) 37 | 0.032494 | | 1 1 1 1 | 10 1 1 1 | 10 1 | (-) 46 | -0.029388 | | 1 1 1 1 | 13 1 1 1 | 13 1 | (-) 79 | -0.028956 | | 1 1 1 1 | 15 1 1 1 | 15 1 | (-) 106 | -0.026520 | | 1 1 1 1 | 16 1 1 1 | 16 1 | (-) 121 | 0.026197 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9498 Printed all single excitations greater than 0.198756 Printed all double excitations greater than 0.022269 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1344 Converging for 3 roots. Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 2 MULTIPLICITY 1 CC3 excitation energies with Omega= 0.306421 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1818080824 4.9472495824 2 0.2619972257 7.1293071709 3 0.3064213717 8.3381496744 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -7.828921462316599 @@ 2 2 -7.748732318990864 @@ 2 3 -7.704308173047560 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.9472 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.9545 % Double Excitation Contribution : 9.0455 % ||T1||/||T2|| : 3.1710 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 1 | 1 | | 0.734552 | | 2 1 | 2 1 | 2 | | -0.551245 | | 2 1 | 3 1 | 3 | | -0.203637 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.078981 | | 2 1 1 1 | 3 1 1 1 | 3 1 | 3 | -0.078358 | | 2 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.077808 | | 2 1 1 1 | 7 1 1 1 | 7 1 | 7 | -0.093628 | | 2 1 1 1 | 9 1 1 1 | 9 1 | 9 | 0.065388 | | 2 1 1 1 | 10 1 1 1 | 10 1 | 10 | -0.061037 | | 2 1 1 1 | 13 1 1 1 | 13 1 | 13 | -0.062906 | | 2 1 1 1 | 21 2 1 1 | 21 2 | 45 | 0.064020 | | 2 1 1 1 | 23 2 1 1 | 23 2 | 47 | 0.062384 | | 2 1 1 1 | 24 2 1 1 | 24 2 | 48 | -0.062585 | | 2 1 1 1 | 3 3 1 1 | 3 3 | 51 | 0.066548 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9697 Printed all single excitations greater than 0.190740 Printed all double excitations greater than 0.060151 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.1293 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.6766 % Double Excitation Contribution : 8.3234 % ||T1||/||T2|| : 3.3188 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 1 | 1 | | 0.601989 | | 2 1 | 2 1 | 2 | | 0.695227 | | 2 1 | 4 1 | 4 | | 0.248665 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.059731 | | 2 1 1 1 | 3 1 1 1 | 3 1 | 3 | -0.058779 | | 2 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.059384 | | 2 1 1 1 | 7 1 1 1 | 7 1 | 7 | -0.082015 | | 2 1 1 1 | 9 1 1 1 | 9 1 | 9 | 0.060286 | | 2 1 1 1 | 21 2 1 1 | 21 2 | 45 | -0.072295 | | 2 1 1 1 | 23 2 1 1 | 23 2 | 47 | -0.075246 | | 2 1 1 1 | 24 2 1 1 | 24 2 | 48 | 0.071601 | | 2 1 1 1 | 3 3 1 1 | 3 3 | 51 | -0.084785 | | 2 1 1 1 | 5 3 1 1 | 5 3 | 53 | 0.058902 | | 2 1 1 1 | 6 3 1 1 | 6 3 | 54 | -0.061364 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9792 Printed all single excitations greater than 0.191496 Printed all double excitations greater than 0.057701 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.3381 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.4921 % Double Excitation Contribution : 8.5079 % ||T1||/||T2|| : 3.2793 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 3 1 | 3 | | 0.920990 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 17 4 1 1 | 17 4 | 89 | -0.087517 | | 2 1 1 1 | 18 4 1 1 | 18 4 | 90 | -0.060410 | | 2 1 1 1 | 19 4 1 1 | 19 4 | 91 | -0.090528 | | 2 1 1 1 | 20 4 1 1 | 20 4 | 92 | 0.093948 | | 2 1 1 1 | 23 4 1 1 | 23 4 | 95 | -0.128806 | | 2 1 1 1 | 1 5 1 1 | 1 5 | 97 | 0.087915 | | 2 1 1 1 | 2 5 1 1 | 2 5 | 98 | -0.065642 | | 2 1 1 1 | 5 5 1 1 | 5 5 | 101 | -0.086303 | | 2 1 1 1 | 7 5 1 1 | 7 5 | 103 | -0.068996 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9578 Printed all single excitations greater than 0.191303 Printed all double excitations greater than 0.058337 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= 0.306421 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.181808 4.947250 2 0.261997 7.129307 3 0.306421 8.338150 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 -7.704308173047561 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.9472 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.9545 % Double Excitation Contribution : 9.0455 % ||T1||/||T2|| : 3.1710 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 1 | 1 | | 0.734552 | | 2 1 | 2 1 | 2 | | -0.551245 | | 2 1 | 3 1 | 3 | | -0.203637 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.078981 | | 2 1 1 1 | 3 1 1 1 | 3 1 | 3 | -0.078358 | | 2 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.077808 | | 2 1 1 1 | 7 1 1 1 | 7 1 | 7 | -0.093628 | | 2 1 1 1 | 9 1 1 1 | 9 1 | 9 | 0.065388 | | 2 1 1 1 | 10 1 1 1 | 10 1 | 10 | -0.061037 | | 2 1 1 1 | 13 1 1 1 | 13 1 | 13 | -0.062906 | | 2 1 1 1 | 21 2 1 1 | 21 2 | 45 | 0.064020 | | 2 1 1 1 | 23 2 1 1 | 23 2 | 47 | 0.062384 | | 2 1 1 1 | 24 2 1 1 | 24 2 | 48 | -0.062585 | | 2 1 1 1 | 3 3 1 1 | 3 3 | 51 | 0.066548 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9697 Printed all single excitations greater than 0.190740 Printed all double excitations greater than 0.060151 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.1293 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.6766 % Double Excitation Contribution : 8.3234 % ||T1||/||T2|| : 3.3188 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 1 | 1 | | 0.601989 | | 2 1 | 2 1 | 2 | | 0.695227 | | 2 1 | 4 1 | 4 | | 0.248665 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.059731 | | 2 1 1 1 | 3 1 1 1 | 3 1 | 3 | -0.058779 | | 2 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.059384 | | 2 1 1 1 | 7 1 1 1 | 7 1 | 7 | -0.082015 | | 2 1 1 1 | 9 1 1 1 | 9 1 | 9 | 0.060286 | | 2 1 1 1 | 21 2 1 1 | 21 2 | 45 | -0.072295 | | 2 1 1 1 | 23 2 1 1 | 23 2 | 47 | -0.075246 | | 2 1 1 1 | 24 2 1 1 | 24 2 | 48 | 0.071601 | | 2 1 1 1 | 3 3 1 1 | 3 3 | 51 | -0.084785 | | 2 1 1 1 | 5 3 1 1 | 5 3 | 53 | 0.058902 | | 2 1 1 1 | 6 3 1 1 | 6 3 | 54 | -0.061364 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9792 Printed all single excitations greater than 0.191496 Printed all double excitations greater than 0.057701 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.3381 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.4921 % Double Excitation Contribution : 8.5079 % ||T1||/||T2|| : 3.2793 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 3 1 | 3 | | 0.920990 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 17 4 1 1 | 17 4 | 89 | -0.087517 | | 2 1 1 1 | 18 4 1 1 | 18 4 | 90 | -0.060410 | | 2 1 1 1 | 19 4 1 1 | 19 4 | 91 | -0.090528 | | 2 1 1 1 | 20 4 1 1 | 20 4 | 92 | 0.093948 | | 2 1 1 1 | 23 4 1 1 | 23 4 | 95 | -0.128806 | | 2 1 1 1 | 1 5 1 1 | 1 5 | 97 | 0.087915 | | 2 1 1 1 | 2 5 1 1 | 2 5 | 98 | -0.065642 | | 2 1 1 1 | 5 5 1 1 | 5 5 | 101 | -0.086303 | | 2 1 1 1 | 7 5 1 1 | 7 5 | 103 | -0.068996 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9578 Printed all single excitations greater than 0.191303 Printed all double excitations greater than 0.058337 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= 0.261997 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.181808 4.947250 2 0.261997 7.129307 Converged root to diff. 0.000000 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -7.748732318990864 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.9472 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.9545 % Double Excitation Contribution : 9.0455 % ||T1||/||T2|| : 3.1710 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 1 | 1 | | 0.734552 | | 2 1 | 2 1 | 2 | | -0.551245 | | 2 1 | 3 1 | 3 | | -0.203637 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.078981 | | 2 1 1 1 | 3 1 1 1 | 3 1 | 3 | -0.078358 | | 2 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.077808 | | 2 1 1 1 | 7 1 1 1 | 7 1 | 7 | -0.093628 | | 2 1 1 1 | 9 1 1 1 | 9 1 | 9 | 0.065388 | | 2 1 1 1 | 10 1 1 1 | 10 1 | 10 | -0.061037 | | 2 1 1 1 | 13 1 1 1 | 13 1 | 13 | -0.062906 | | 2 1 1 1 | 21 2 1 1 | 21 2 | 45 | 0.064020 | | 2 1 1 1 | 23 2 1 1 | 23 2 | 47 | 0.062384 | | 2 1 1 1 | 24 2 1 1 | 24 2 | 48 | -0.062585 | | 2 1 1 1 | 3 3 1 1 | 3 3 | 51 | 0.066548 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9697 Printed all single excitations greater than 0.190740 Printed all double excitations greater than 0.060151 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.1293 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.6766 % Double Excitation Contribution : 8.3234 % ||T1||/||T2|| : 3.3188 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 1 | 1 | | 0.601989 | | 2 1 | 2 1 | 2 | | 0.695227 | | 2 1 | 4 1 | 4 | | 0.248665 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.059731 | | 2 1 1 1 | 3 1 1 1 | 3 1 | 3 | -0.058779 | | 2 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.059384 | | 2 1 1 1 | 7 1 1 1 | 7 1 | 7 | -0.082015 | | 2 1 1 1 | 9 1 1 1 | 9 1 | 9 | 0.060286 | | 2 1 1 1 | 21 2 1 1 | 21 2 | 45 | -0.072295 | | 2 1 1 1 | 23 2 1 1 | 23 2 | 47 | -0.075246 | | 2 1 1 1 | 24 2 1 1 | 24 2 | 48 | 0.071601 | | 2 1 1 1 | 3 3 1 1 | 3 3 | 51 | -0.084785 | | 2 1 1 1 | 5 3 1 1 | 5 3 | 53 | 0.058902 | | 2 1 1 1 | 6 3 1 1 | 6 3 | 54 | -0.061364 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9792 Printed all single excitations greater than 0.191496 Printed all double excitations greater than 0.057701 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.181808 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.181808 4.947250 Converged root to diff. -0.000000 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 1 -7.828921462316600 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.9472 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.9545 % Double Excitation Contribution : 9.0455 % ||T1||/||T2|| : 3.1710 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 1 | 1 | | 0.734552 | | 2 1 | 2 1 | 2 | | -0.551245 | | 2 1 | 3 1 | 3 | | -0.203637 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.078981 | | 2 1 1 1 | 3 1 1 1 | 3 1 | 3 | -0.078358 | | 2 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.077808 | | 2 1 1 1 | 7 1 1 1 | 7 1 | 7 | -0.093628 | | 2 1 1 1 | 9 1 1 1 | 9 1 | 9 | 0.065388 | | 2 1 1 1 | 10 1 1 1 | 10 1 | 10 | -0.061037 | | 2 1 1 1 | 13 1 1 1 | 13 1 | 13 | -0.062906 | | 2 1 1 1 | 21 2 1 1 | 21 2 | 45 | 0.064020 | | 2 1 1 1 | 23 2 1 1 | 23 2 | 47 | 0.062384 | | 2 1 1 1 | 24 2 1 1 | 24 2 | 48 | -0.062585 | | 2 1 1 1 | 3 3 1 1 | 3 3 | 51 | 0.066548 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9697 Printed all single excitations greater than 0.190740 Printed all double excitations greater than 0.060151 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 2664 Converging for 3 roots. Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 2 MULTIPLICITY 3 CC3 excitation energies with Omega= 0.296161 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1655101245 4.5037595888 2 0.2557560517 6.9594761865 3 0.2961606359 8.0589408525 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -7.845219420192849 @@ 2 2 -7.754973493019236 @@ 2 3 -7.714568908767744 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.5038 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4102 % Double Excitation Contribution (+/-): 0.0000 % / 1.5898 % ||T1||/||T2|| : 7.8678 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 1 | 1 | | 0.671549 | | 2 1 | 2 1 | 2 | | -0.605460 | | 2 1 | 3 1 | 3 | | -0.312773 | | 2 1 | 4 1 | 4 | | -0.221875 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.031134 | | 2 1 1 1 | 3 1 1 1 | 3 1 | (-) 3 | 0.031457 | | 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.030967 | | 2 1 1 1 | 7 1 1 1 | 7 1 | (-) 7 | 0.039435 | | 2 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.028028 | | 2 1 1 1 | 13 1 1 1 | 13 1 | (-) 13 | 0.026390 | | 2 1 1 1 | 21 2 1 1 | 21 2 | (-) 45 | -0.025675 | | 2 1 1 1 | 23 2 1 1 | 23 2 | (-) 47 | -0.025980 | | 2 1 1 1 | 24 2 1 1 | 24 2 | (-) 48 | 0.025587 | | 2 1 1 1 | 3 3 1 1 | 3 3 | (-) 51 | -0.031187 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9867 Printed all single excitations greater than 0.198404 Printed all double excitations greater than 0.025217 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.9595 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9787 % Double Excitation Contribution (+/-): 0.0000 % / 2.0213 % ||T1||/||T2|| : 6.9622 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 1 | 1 | | 0.717110 | | 2 1 | 2 1 | 2 | | 0.580761 | | 2 1 | 3 1 | 3 | | 0.207989 | | 2 1 | 4 1 | 4 | | 0.262677 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.036959 | | 2 1 1 1 | 3 1 1 1 | 3 1 | (-) 3 | 0.038377 | | 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.037150 | | 2 1 1 1 | 7 1 1 1 | 7 1 | (-) 7 | 0.049515 | | 2 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.035981 | | 2 1 1 1 | 13 1 1 1 | 13 1 | (-) 13 | 0.033990 | | 2 1 1 1 | 3 3 1 1 | 3 3 | (-) 51 | 0.033142 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9869 Printed all single excitations greater than 0.197968 Printed all double excitations greater than 0.028435 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.0589 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0303 % Double Excitation Contribution (+/-): 0.0000 % / 1.9697 % ||T1||/||T2|| : 7.0547 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 2 1 | 2 | | -0.385137 | | 2 1 | 3 1 | 3 | | 0.884270 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 3 1 1 | 3 3 | (-) 51 | -0.028819 | | 2 1 1 1 | 17 4 1 1 | 17 4 | (-) 89 | 0.044899 | | 2 1 1 1 | 19 4 1 1 | 19 4 | (-) 91 | 0.044029 | | 2 1 1 1 | 20 4 1 1 | 20 4 | (-) 92 | -0.039863 | | 2 1 1 1 | 23 4 1 1 | 23 4 | (-) 95 | 0.049868 | | 2 1 1 1 | 1 5 1 1 | 1 5 | (-) 97 | -0.038286 | | 2 1 1 1 | 2 5 1 1 | 2 5 | (-) 98 | 0.031435 | | 2 1 1 1 | 5 5 1 1 | 5 5 | (-) 101 | 0.034563 | | 2 1 1 1 | 7 5 1 1 | 7 5 | (-) 103 | 0.028291 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9714 Printed all single excitations greater than 0.198020 Printed all double excitations greater than 0.028069 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= 0.296161 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.165510 4.503760 2 0.255756 6.959476 3 0.296161 8.058941 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 -7.714568908767744 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.5038 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4102 % Double Excitation Contribution (+/-): 0.0000 % / 1.5898 % ||T1||/||T2|| : 7.8678 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 1 | 1 | | 0.671549 | | 2 1 | 2 1 | 2 | | -0.605460 | | 2 1 | 3 1 | 3 | | -0.312773 | | 2 1 | 4 1 | 4 | | -0.221875 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.031134 | | 2 1 1 1 | 3 1 1 1 | 3 1 | (-) 3 | 0.031457 | | 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.030967 | | 2 1 1 1 | 7 1 1 1 | 7 1 | (-) 7 | 0.039435 | | 2 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.028028 | | 2 1 1 1 | 13 1 1 1 | 13 1 | (-) 13 | 0.026390 | | 2 1 1 1 | 21 2 1 1 | 21 2 | (-) 45 | -0.025675 | | 2 1 1 1 | 23 2 1 1 | 23 2 | (-) 47 | -0.025980 | | 2 1 1 1 | 24 2 1 1 | 24 2 | (-) 48 | 0.025587 | | 2 1 1 1 | 3 3 1 1 | 3 3 | (-) 51 | -0.031187 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9867 Printed all single excitations greater than 0.198404 Printed all double excitations greater than 0.025217 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.9595 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9787 % Double Excitation Contribution (+/-): 0.0000 % / 2.0213 % ||T1||/||T2|| : 6.9622 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 1 | 1 | | 0.717110 | | 2 1 | 2 1 | 2 | | 0.580761 | | 2 1 | 3 1 | 3 | | 0.207989 | | 2 1 | 4 1 | 4 | | 0.262677 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.036959 | | 2 1 1 1 | 3 1 1 1 | 3 1 | (-) 3 | 0.038377 | | 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.037150 | | 2 1 1 1 | 7 1 1 1 | 7 1 | (-) 7 | 0.049515 | | 2 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.035981 | | 2 1 1 1 | 13 1 1 1 | 13 1 | (-) 13 | 0.033990 | | 2 1 1 1 | 3 3 1 1 | 3 3 | (-) 51 | 0.033142 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9869 Printed all single excitations greater than 0.197968 Printed all double excitations greater than 0.028435 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.0589 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0303 % Double Excitation Contribution (+/-): 0.0000 % / 1.9697 % ||T1||/||T2|| : 7.0547 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 2 1 | 2 | | -0.385137 | | 2 1 | 3 1 | 3 | | 0.884270 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 3 1 1 | 3 3 | (-) 51 | -0.028819 | | 2 1 1 1 | 17 4 1 1 | 17 4 | (-) 89 | 0.044899 | | 2 1 1 1 | 19 4 1 1 | 19 4 | (-) 91 | 0.044029 | | 2 1 1 1 | 20 4 1 1 | 20 4 | (-) 92 | -0.039863 | | 2 1 1 1 | 23 4 1 1 | 23 4 | (-) 95 | 0.049868 | | 2 1 1 1 | 1 5 1 1 | 1 5 | (-) 97 | -0.038286 | | 2 1 1 1 | 2 5 1 1 | 2 5 | (-) 98 | 0.031435 | | 2 1 1 1 | 5 5 1 1 | 5 5 | (-) 101 | 0.034563 | | 2 1 1 1 | 7 5 1 1 | 7 5 | (-) 103 | 0.028291 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9714 Printed all single excitations greater than 0.198020 Printed all double excitations greater than 0.028069 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= 0.255756 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.165510 4.503760 2 0.255756 6.959476 Converged root to diff. 0.000000 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -7.754973493019236 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.5038 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4102 % Double Excitation Contribution (+/-): 0.0000 % / 1.5898 % ||T1||/||T2|| : 7.8678 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 1 | 1 | | 0.671549 | | 2 1 | 2 1 | 2 | | -0.605460 | | 2 1 | 3 1 | 3 | | -0.312773 | | 2 1 | 4 1 | 4 | | -0.221875 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.031134 | | 2 1 1 1 | 3 1 1 1 | 3 1 | (-) 3 | 0.031457 | | 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.030967 | | 2 1 1 1 | 7 1 1 1 | 7 1 | (-) 7 | 0.039435 | | 2 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.028028 | | 2 1 1 1 | 13 1 1 1 | 13 1 | (-) 13 | 0.026390 | | 2 1 1 1 | 21 2 1 1 | 21 2 | (-) 45 | -0.025675 | | 2 1 1 1 | 23 2 1 1 | 23 2 | (-) 47 | -0.025980 | | 2 1 1 1 | 24 2 1 1 | 24 2 | (-) 48 | 0.025587 | | 2 1 1 1 | 3 3 1 1 | 3 3 | (-) 51 | -0.031187 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9867 Printed all single excitations greater than 0.198404 Printed all double excitations greater than 0.025217 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.9595 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9787 % Double Excitation Contribution (+/-): 0.0000 % / 2.0213 % ||T1||/||T2|| : 6.9622 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 1 | 1 | | 0.717110 | | 2 1 | 2 1 | 2 | | 0.580761 | | 2 1 | 3 1 | 3 | | 0.207989 | | 2 1 | 4 1 | 4 | | 0.262677 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.036959 | | 2 1 1 1 | 3 1 1 1 | 3 1 | (-) 3 | 0.038377 | | 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.037150 | | 2 1 1 1 | 7 1 1 1 | 7 1 | (-) 7 | 0.049515 | | 2 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.035981 | | 2 1 1 1 | 13 1 1 1 | 13 1 | (-) 13 | 0.033990 | | 2 1 1 1 | 3 3 1 1 | 3 3 | (-) 51 | 0.033142 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9869 Printed all single excitations greater than 0.197968 Printed all double excitations greater than 0.028435 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.165510 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.165510 4.503760 Converged root to diff. 0.000000 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 1 -7.845219420192849 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.5038 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4102 % Double Excitation Contribution (+/-): 0.0000 % / 1.5898 % ||T1||/||T2|| : 7.8678 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 1 | 1 | | 0.671549 | | 2 1 | 2 1 | 2 | | -0.605460 | | 2 1 | 3 1 | 3 | | -0.312773 | | 2 1 | 4 1 | 4 | | -0.221875 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.031134 | | 2 1 1 1 | 3 1 1 1 | 3 1 | (-) 3 | 0.031457 | | 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.030967 | | 2 1 1 1 | 7 1 1 1 | 7 1 | (-) 7 | 0.039435 | | 2 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.028028 | | 2 1 1 1 | 13 1 1 1 | 13 1 | (-) 13 | 0.026390 | | 2 1 1 1 | 21 2 1 1 | 21 2 | (-) 45 | -0.025675 | | 2 1 1 1 | 23 2 1 1 | 23 2 | (-) 47 | -0.025980 | | 2 1 1 1 | 24 2 1 1 | 24 2 | (-) 48 | 0.025587 | | 2 1 1 1 | 3 3 1 1 | 3 3 | (-) 51 | -0.031187 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9867 Printed all single excitations greater than 0.198404 Printed all double excitations greater than 0.025217 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1344 Converging for 3 roots. Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 3 MULTIPLICITY 1 CC3 excitation energies with Omega= 0.306421 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1818080824 4.9472495824 2 0.2619972257 7.1293071709 3 0.3064213717 8.3381496744 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -7.828921462316600 @@ 3 2 -7.748732318990866 @@ 3 3 -7.704308173047540 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.9472 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.9545 % Double Excitation Contribution : 9.0455 % ||T1||/||T2|| : 3.1710 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 1 | 1 | | 0.734552 | | 3 1 | 2 1 | 2 | | -0.551245 | | 3 1 | 3 1 | 3 | | -0.203637 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.078981 | | 3 1 1 1 | 3 1 1 1 | 3 1 | 3 | -0.078358 | | 3 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.077808 | | 3 1 1 1 | 7 1 1 1 | 7 1 | 7 | -0.093628 | | 3 1 1 1 | 9 1 1 1 | 9 1 | 9 | 0.065388 | | 3 1 1 1 | 10 1 1 1 | 10 1 | 10 | -0.061037 | | 3 1 1 1 | 13 1 1 1 | 13 1 | 13 | -0.062906 | | 3 1 1 1 | 21 2 1 1 | 21 2 | 45 | 0.064020 | | 3 1 1 1 | 23 2 1 1 | 23 2 | 47 | 0.062384 | | 3 1 1 1 | 24 2 1 1 | 24 2 | 48 | -0.062585 | | 3 1 1 1 | 3 3 1 1 | 3 3 | 51 | 0.066548 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9697 Printed all single excitations greater than 0.190740 Printed all double excitations greater than 0.060151 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.1293 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.6766 % Double Excitation Contribution : 8.3234 % ||T1||/||T2|| : 3.3188 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 1 | 1 | | 0.601989 | | 3 1 | 2 1 | 2 | | 0.695227 | | 3 1 | 4 1 | 4 | | 0.248665 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.059731 | | 3 1 1 1 | 3 1 1 1 | 3 1 | 3 | -0.058779 | | 3 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.059384 | | 3 1 1 1 | 7 1 1 1 | 7 1 | 7 | -0.082015 | | 3 1 1 1 | 9 1 1 1 | 9 1 | 9 | 0.060286 | | 3 1 1 1 | 21 2 1 1 | 21 2 | 45 | -0.072295 | | 3 1 1 1 | 23 2 1 1 | 23 2 | 47 | -0.075246 | | 3 1 1 1 | 24 2 1 1 | 24 2 | 48 | 0.071601 | | 3 1 1 1 | 3 3 1 1 | 3 3 | 51 | -0.084785 | | 3 1 1 1 | 5 3 1 1 | 5 3 | 53 | 0.058902 | | 3 1 1 1 | 6 3 1 1 | 6 3 | 54 | -0.061364 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9792 Printed all single excitations greater than 0.191496 Printed all double excitations greater than 0.057701 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.3381 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.4921 % Double Excitation Contribution : 8.5079 % ||T1||/||T2|| : 3.2793 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 3 1 | 3 | | 0.920990 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 17 4 1 1 | 17 4 | 89 | -0.087517 | | 3 1 1 1 | 18 4 1 1 | 18 4 | 90 | -0.060410 | | 3 1 1 1 | 19 4 1 1 | 19 4 | 91 | -0.090528 | | 3 1 1 1 | 20 4 1 1 | 20 4 | 92 | 0.093948 | | 3 1 1 1 | 23 4 1 1 | 23 4 | 95 | -0.128806 | | 3 1 1 1 | 1 5 1 1 | 1 5 | 97 | 0.087915 | | 3 1 1 1 | 2 5 1 1 | 2 5 | 98 | -0.065642 | | 3 1 1 1 | 5 5 1 1 | 5 5 | 101 | -0.086303 | | 3 1 1 1 | 7 5 1 1 | 7 5 | 103 | -0.068996 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9578 Printed all single excitations greater than 0.191303 Printed all double excitations greater than 0.058337 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= 0.306421 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.181808 4.947250 2 0.261997 7.129307 3 0.306421 8.338150 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 -7.704308173047539 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.9472 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.9545 % Double Excitation Contribution : 9.0455 % ||T1||/||T2|| : 3.1710 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 1 | 1 | | 0.734552 | | 3 1 | 2 1 | 2 | | -0.551245 | | 3 1 | 3 1 | 3 | | -0.203637 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.078981 | | 3 1 1 1 | 3 1 1 1 | 3 1 | 3 | -0.078358 | | 3 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.077808 | | 3 1 1 1 | 7 1 1 1 | 7 1 | 7 | -0.093628 | | 3 1 1 1 | 9 1 1 1 | 9 1 | 9 | 0.065388 | | 3 1 1 1 | 10 1 1 1 | 10 1 | 10 | -0.061037 | | 3 1 1 1 | 13 1 1 1 | 13 1 | 13 | -0.062906 | | 3 1 1 1 | 21 2 1 1 | 21 2 | 45 | 0.064020 | | 3 1 1 1 | 23 2 1 1 | 23 2 | 47 | 0.062384 | | 3 1 1 1 | 24 2 1 1 | 24 2 | 48 | -0.062585 | | 3 1 1 1 | 3 3 1 1 | 3 3 | 51 | 0.066548 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9697 Printed all single excitations greater than 0.190740 Printed all double excitations greater than 0.060151 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.1293 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.6766 % Double Excitation Contribution : 8.3234 % ||T1||/||T2|| : 3.3188 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 1 | 1 | | 0.601989 | | 3 1 | 2 1 | 2 | | 0.695227 | | 3 1 | 4 1 | 4 | | 0.248665 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.059731 | | 3 1 1 1 | 3 1 1 1 | 3 1 | 3 | -0.058779 | | 3 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.059384 | | 3 1 1 1 | 7 1 1 1 | 7 1 | 7 | -0.082015 | | 3 1 1 1 | 9 1 1 1 | 9 1 | 9 | 0.060286 | | 3 1 1 1 | 21 2 1 1 | 21 2 | 45 | -0.072295 | | 3 1 1 1 | 23 2 1 1 | 23 2 | 47 | -0.075246 | | 3 1 1 1 | 24 2 1 1 | 24 2 | 48 | 0.071601 | | 3 1 1 1 | 3 3 1 1 | 3 3 | 51 | -0.084785 | | 3 1 1 1 | 5 3 1 1 | 5 3 | 53 | 0.058902 | | 3 1 1 1 | 6 3 1 1 | 6 3 | 54 | -0.061364 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9792 Printed all single excitations greater than 0.191496 Printed all double excitations greater than 0.057701 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.3381 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.4921 % Double Excitation Contribution : 8.5079 % ||T1||/||T2|| : 3.2793 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 3 1 | 3 | | 0.920990 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 17 4 1 1 | 17 4 | 89 | -0.087517 | | 3 1 1 1 | 18 4 1 1 | 18 4 | 90 | -0.060410 | | 3 1 1 1 | 19 4 1 1 | 19 4 | 91 | -0.090528 | | 3 1 1 1 | 20 4 1 1 | 20 4 | 92 | 0.093948 | | 3 1 1 1 | 23 4 1 1 | 23 4 | 95 | -0.128806 | | 3 1 1 1 | 1 5 1 1 | 1 5 | 97 | 0.087915 | | 3 1 1 1 | 2 5 1 1 | 2 5 | 98 | -0.065642 | | 3 1 1 1 | 5 5 1 1 | 5 5 | 101 | -0.086303 | | 3 1 1 1 | 7 5 1 1 | 7 5 | 103 | -0.068996 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9578 Printed all single excitations greater than 0.191303 Printed all double excitations greater than 0.058337 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= 0.261997 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.181808 4.947250 2 0.261997 7.129307 Converged root to diff. 0.000000 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -7.748732318990866 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.9472 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.9545 % Double Excitation Contribution : 9.0455 % ||T1||/||T2|| : 3.1710 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 1 | 1 | | 0.734552 | | 3 1 | 2 1 | 2 | | -0.551245 | | 3 1 | 3 1 | 3 | | -0.203637 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.078981 | | 3 1 1 1 | 3 1 1 1 | 3 1 | 3 | -0.078358 | | 3 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.077808 | | 3 1 1 1 | 7 1 1 1 | 7 1 | 7 | -0.093628 | | 3 1 1 1 | 9 1 1 1 | 9 1 | 9 | 0.065388 | | 3 1 1 1 | 10 1 1 1 | 10 1 | 10 | -0.061037 | | 3 1 1 1 | 13 1 1 1 | 13 1 | 13 | -0.062906 | | 3 1 1 1 | 21 2 1 1 | 21 2 | 45 | 0.064020 | | 3 1 1 1 | 23 2 1 1 | 23 2 | 47 | 0.062384 | | 3 1 1 1 | 24 2 1 1 | 24 2 | 48 | -0.062585 | | 3 1 1 1 | 3 3 1 1 | 3 3 | 51 | 0.066548 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9697 Printed all single excitations greater than 0.190740 Printed all double excitations greater than 0.060151 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.1293 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.6766 % Double Excitation Contribution : 8.3234 % ||T1||/||T2|| : 3.3188 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 1 | 1 | | 0.601989 | | 3 1 | 2 1 | 2 | | 0.695227 | | 3 1 | 4 1 | 4 | | 0.248665 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.059731 | | 3 1 1 1 | 3 1 1 1 | 3 1 | 3 | -0.058779 | | 3 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.059384 | | 3 1 1 1 | 7 1 1 1 | 7 1 | 7 | -0.082015 | | 3 1 1 1 | 9 1 1 1 | 9 1 | 9 | 0.060286 | | 3 1 1 1 | 21 2 1 1 | 21 2 | 45 | -0.072295 | | 3 1 1 1 | 23 2 1 1 | 23 2 | 47 | -0.075246 | | 3 1 1 1 | 24 2 1 1 | 24 2 | 48 | 0.071601 | | 3 1 1 1 | 3 3 1 1 | 3 3 | 51 | -0.084785 | | 3 1 1 1 | 5 3 1 1 | 5 3 | 53 | 0.058902 | | 3 1 1 1 | 6 3 1 1 | 6 3 | 54 | -0.061364 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9792 Printed all single excitations greater than 0.191496 Printed all double excitations greater than 0.057701 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.181808 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.181808 4.947250 Converged root to diff. 0.000000 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 1 -7.828921462316600 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.9472 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.9545 % Double Excitation Contribution : 9.0455 % ||T1||/||T2|| : 3.1710 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 1 | 1 | | 0.734552 | | 3 1 | 2 1 | 2 | | -0.551245 | | 3 1 | 3 1 | 3 | | -0.203637 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.078981 | | 3 1 1 1 | 3 1 1 1 | 3 1 | 3 | -0.078358 | | 3 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.077808 | | 3 1 1 1 | 7 1 1 1 | 7 1 | 7 | -0.093628 | | 3 1 1 1 | 9 1 1 1 | 9 1 | 9 | 0.065388 | | 3 1 1 1 | 10 1 1 1 | 10 1 | 10 | -0.061037 | | 3 1 1 1 | 13 1 1 1 | 13 1 | 13 | -0.062906 | | 3 1 1 1 | 21 2 1 1 | 21 2 | 45 | 0.064020 | | 3 1 1 1 | 23 2 1 1 | 23 2 | 47 | 0.062384 | | 3 1 1 1 | 24 2 1 1 | 24 2 | 48 | -0.062585 | | 3 1 1 1 | 3 3 1 1 | 3 3 | 51 | 0.066548 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9697 Printed all single excitations greater than 0.190740 Printed all double excitations greater than 0.060151 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 2664 Converging for 3 roots. Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 3 MULTIPLICITY 3 CC3 excitation energies with Omega= 0.296161 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1655101245 4.5037595888 2 0.2557560517 6.9594761865 3 0.2961606359 8.0589408525 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -7.845219420192848 @@ 3 2 -7.754973493019238 @@ 3 3 -7.714568908767729 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.5038 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4102 % Double Excitation Contribution (+/-): 0.0000 % / 1.5898 % ||T1||/||T2|| : 7.8678 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 1 | 1 | | 0.671549 | | 3 1 | 2 1 | 2 | | -0.605460 | | 3 1 | 3 1 | 3 | | -0.312773 | | 3 1 | 4 1 | 4 | | -0.221875 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.031134 | | 3 1 1 1 | 3 1 1 1 | 3 1 | (-) 3 | 0.031457 | | 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.030967 | | 3 1 1 1 | 7 1 1 1 | 7 1 | (-) 7 | 0.039435 | | 3 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.028028 | | 3 1 1 1 | 13 1 1 1 | 13 1 | (-) 13 | 0.026390 | | 3 1 1 1 | 21 2 1 1 | 21 2 | (-) 45 | -0.025675 | | 3 1 1 1 | 23 2 1 1 | 23 2 | (-) 47 | -0.025980 | | 3 1 1 1 | 24 2 1 1 | 24 2 | (-) 48 | 0.025587 | | 3 1 1 1 | 3 3 1 1 | 3 3 | (-) 51 | -0.031187 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9867 Printed all single excitations greater than 0.198404 Printed all double excitations greater than 0.025217 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.9595 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9787 % Double Excitation Contribution (+/-): 0.0000 % / 2.0213 % ||T1||/||T2|| : 6.9622 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 1 | 1 | | 0.717110 | | 3 1 | 2 1 | 2 | | 0.580761 | | 3 1 | 3 1 | 3 | | 0.207989 | | 3 1 | 4 1 | 4 | | 0.262677 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.036959 | | 3 1 1 1 | 3 1 1 1 | 3 1 | (-) 3 | 0.038377 | | 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.037150 | | 3 1 1 1 | 7 1 1 1 | 7 1 | (-) 7 | 0.049515 | | 3 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.035981 | | 3 1 1 1 | 13 1 1 1 | 13 1 | (-) 13 | 0.033990 | | 3 1 1 1 | 3 3 1 1 | 3 3 | (-) 51 | 0.033142 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9869 Printed all single excitations greater than 0.197968 Printed all double excitations greater than 0.028435 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.0589 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0303 % Double Excitation Contribution (+/-): 0.0000 % / 1.9697 % ||T1||/||T2|| : 7.0547 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 2 1 | 2 | | -0.385137 | | 3 1 | 3 1 | 3 | | 0.884270 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 3 3 1 1 | 3 3 | (-) 51 | -0.028819 | | 3 1 1 1 | 17 4 1 1 | 17 4 | (-) 89 | 0.044899 | | 3 1 1 1 | 19 4 1 1 | 19 4 | (-) 91 | 0.044029 | | 3 1 1 1 | 20 4 1 1 | 20 4 | (-) 92 | -0.039863 | | 3 1 1 1 | 23 4 1 1 | 23 4 | (-) 95 | 0.049868 | | 3 1 1 1 | 1 5 1 1 | 1 5 | (-) 97 | -0.038286 | | 3 1 1 1 | 2 5 1 1 | 2 5 | (-) 98 | 0.031435 | | 3 1 1 1 | 5 5 1 1 | 5 5 | (-) 101 | 0.034563 | | 3 1 1 1 | 7 5 1 1 | 7 5 | (-) 103 | 0.028291 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9714 Printed all single excitations greater than 0.198020 Printed all double excitations greater than 0.028069 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= 0.296161 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.165510 4.503760 2 0.255756 6.959476 3 0.296161 8.058941 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 -7.714568908767728 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.5038 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4102 % Double Excitation Contribution (+/-): 0.0000 % / 1.5898 % ||T1||/||T2|| : 7.8678 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 1 | 1 | | 0.671549 | | 3 1 | 2 1 | 2 | | -0.605460 | | 3 1 | 3 1 | 3 | | -0.312773 | | 3 1 | 4 1 | 4 | | -0.221875 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.031134 | | 3 1 1 1 | 3 1 1 1 | 3 1 | (-) 3 | 0.031457 | | 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.030967 | | 3 1 1 1 | 7 1 1 1 | 7 1 | (-) 7 | 0.039435 | | 3 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.028028 | | 3 1 1 1 | 13 1 1 1 | 13 1 | (-) 13 | 0.026390 | | 3 1 1 1 | 21 2 1 1 | 21 2 | (-) 45 | -0.025675 | | 3 1 1 1 | 23 2 1 1 | 23 2 | (-) 47 | -0.025980 | | 3 1 1 1 | 24 2 1 1 | 24 2 | (-) 48 | 0.025587 | | 3 1 1 1 | 3 3 1 1 | 3 3 | (-) 51 | -0.031187 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9867 Printed all single excitations greater than 0.198404 Printed all double excitations greater than 0.025217 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.9595 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9787 % Double Excitation Contribution (+/-): 0.0000 % / 2.0213 % ||T1||/||T2|| : 6.9622 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 1 | 1 | | 0.717110 | | 3 1 | 2 1 | 2 | | 0.580761 | | 3 1 | 3 1 | 3 | | 0.207989 | | 3 1 | 4 1 | 4 | | 0.262677 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.036959 | | 3 1 1 1 | 3 1 1 1 | 3 1 | (-) 3 | 0.038377 | | 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.037150 | | 3 1 1 1 | 7 1 1 1 | 7 1 | (-) 7 | 0.049515 | | 3 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.035981 | | 3 1 1 1 | 13 1 1 1 | 13 1 | (-) 13 | 0.033990 | | 3 1 1 1 | 3 3 1 1 | 3 3 | (-) 51 | 0.033142 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9869 Printed all single excitations greater than 0.197968 Printed all double excitations greater than 0.028435 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.0589 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0303 % Double Excitation Contribution (+/-): 0.0000 % / 1.9697 % ||T1||/||T2|| : 7.0547 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 2 1 | 2 | | -0.385137 | | 3 1 | 3 1 | 3 | | 0.884270 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 3 3 1 1 | 3 3 | (-) 51 | -0.028819 | | 3 1 1 1 | 17 4 1 1 | 17 4 | (-) 89 | 0.044899 | | 3 1 1 1 | 19 4 1 1 | 19 4 | (-) 91 | 0.044029 | | 3 1 1 1 | 20 4 1 1 | 20 4 | (-) 92 | -0.039863 | | 3 1 1 1 | 23 4 1 1 | 23 4 | (-) 95 | 0.049868 | | 3 1 1 1 | 1 5 1 1 | 1 5 | (-) 97 | -0.038286 | | 3 1 1 1 | 2 5 1 1 | 2 5 | (-) 98 | 0.031435 | | 3 1 1 1 | 5 5 1 1 | 5 5 | (-) 101 | 0.034563 | | 3 1 1 1 | 7 5 1 1 | 7 5 | (-) 103 | 0.028291 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9714 Printed all single excitations greater than 0.198020 Printed all double excitations greater than 0.028069 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= 0.255756 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.165510 4.503760 2 0.255756 6.959476 Converged root to diff. 0.000000 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -7.754973493019238 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.5038 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4102 % Double Excitation Contribution (+/-): 0.0000 % / 1.5898 % ||T1||/||T2|| : 7.8678 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 1 | 1 | | 0.671549 | | 3 1 | 2 1 | 2 | | -0.605460 | | 3 1 | 3 1 | 3 | | -0.312773 | | 3 1 | 4 1 | 4 | | -0.221875 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.031134 | | 3 1 1 1 | 3 1 1 1 | 3 1 | (-) 3 | 0.031457 | | 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.030967 | | 3 1 1 1 | 7 1 1 1 | 7 1 | (-) 7 | 0.039435 | | 3 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.028028 | | 3 1 1 1 | 13 1 1 1 | 13 1 | (-) 13 | 0.026390 | | 3 1 1 1 | 21 2 1 1 | 21 2 | (-) 45 | -0.025675 | | 3 1 1 1 | 23 2 1 1 | 23 2 | (-) 47 | -0.025980 | | 3 1 1 1 | 24 2 1 1 | 24 2 | (-) 48 | 0.025587 | | 3 1 1 1 | 3 3 1 1 | 3 3 | (-) 51 | -0.031187 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9867 Printed all single excitations greater than 0.198404 Printed all double excitations greater than 0.025217 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.9595 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9787 % Double Excitation Contribution (+/-): 0.0000 % / 2.0213 % ||T1||/||T2|| : 6.9622 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 1 | 1 | | 0.717110 | | 3 1 | 2 1 | 2 | | 0.580761 | | 3 1 | 3 1 | 3 | | 0.207989 | | 3 1 | 4 1 | 4 | | 0.262677 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.036959 | | 3 1 1 1 | 3 1 1 1 | 3 1 | (-) 3 | 0.038377 | | 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.037150 | | 3 1 1 1 | 7 1 1 1 | 7 1 | (-) 7 | 0.049515 | | 3 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.035981 | | 3 1 1 1 | 13 1 1 1 | 13 1 | (-) 13 | 0.033990 | | 3 1 1 1 | 3 3 1 1 | 3 3 | (-) 51 | 0.033142 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9869 Printed all single excitations greater than 0.197968 Printed all double excitations greater than 0.028435 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.165510 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.165510 4.503760 Converged root to diff. -0.000000 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 1 -7.845219420192847 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.5038 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4102 % Double Excitation Contribution (+/-): 0.0000 % / 1.5898 % ||T1||/||T2|| : 7.8678 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 1 | 1 | | 0.671549 | | 3 1 | 2 1 | 2 | | -0.605460 | | 3 1 | 3 1 | 3 | | -0.312773 | | 3 1 | 4 1 | 4 | | -0.221875 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.031134 | | 3 1 1 1 | 3 1 1 1 | 3 1 | (-) 3 | 0.031457 | | 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.030967 | | 3 1 1 1 | 7 1 1 1 | 7 1 | (-) 7 | 0.039435 | | 3 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.028028 | | 3 1 1 1 | 13 1 1 1 | 13 1 | (-) 13 | 0.026390 | | 3 1 1 1 | 21 2 1 1 | 21 2 | (-) 45 | -0.025675 | | 3 1 1 1 | 23 2 1 1 | 23 2 | (-) 47 | -0.025980 | | 3 1 1 1 | 24 2 1 1 | 24 2 | (-) 48 | 0.025587 | | 3 1 1 1 | 3 3 1 1 | 3 3 | (-) 51 | -0.031187 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9867 Printed all single excitations greater than 0.198404 Printed all double excitations greater than 0.025217 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1071 Converging for 3 roots. Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 4 MULTIPLICITY 1 CC3 excitation energies with Omega= 0.581521 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3051082892 8.3024188840 2 0.5534870654 15.0611491911 3 0.5815214814 15.8240044562 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -7.705621255472646 @@ 4 2 -7.457242479336380 @@ 4 3 -7.429208063326904 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.3024 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.4901 % Double Excitation Contribution : 8.5099 % ||T1||/||T2|| : 3.2789 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 1 | 1 | | 0.945836 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 1 1 1 | 1 1 | 577 | -0.096287 | | 4 1 1 1 | 3 1 1 1 | 3 1 | 579 | -0.096528 | | 4 1 1 1 | 4 1 1 1 | 4 1 | 580 | 0.096254 | | 4 1 1 1 | 7 1 1 1 | 7 1 | 583 | -0.119559 | | 4 1 1 1 | 9 1 1 1 | 9 1 | 585 | 0.084749 | | 4 1 1 1 | 10 1 1 1 | 10 1 | 586 | -0.074462 | | 4 1 1 1 | 2 2 1 1 | 2 2 | 589 | -0.080923 | | 4 1 1 1 | 4 2 1 1 | 4 2 | 591 | -0.066865 | | 4 1 1 1 | 5 2 1 1 | 5 2 | 592 | 0.058823 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9818 Printed all single excitations greater than 0.191301 Printed all double excitations greater than 0.058344 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.0611 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 66.9711 % Double Excitation Contribution : 33.0289 % ||T1||/||T2|| : 1.4240 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 2 1 | 2 | | 0.500970 | | 4 1 | 3 1 | 3 | | 0.626396 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | 0.143016 | | 3 2 1 1 | 1 2 1 1 | 1 2 | 25 | 0.143016 | | 3 2 1 1 | 2 2 1 1 | 2 2 | 26 | -0.181941 | | 3 2 1 1 | 3 2 1 1 | 3 2 | 27 | -0.153180 | | 3 2 1 1 | 2 3 1 1 | 2 3 | 50 | -0.153180 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.8742 Printed all single excitations greater than 0.163672 Printed all double excitations greater than 0.114941 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.8240 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 82.4082 % Double Excitation Contribution : 17.5918 % ||T1||/||T2|| : 2.1644 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 2 1 | 2 | | -0.807158 | | 4 1 | 3 1 | 3 | | 0.410712 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | 0.091549 | | 3 2 1 1 | 3 1 1 1 | 3 1 | 3 | 0.086046 | | 3 2 1 1 | 1 2 1 1 | 1 2 | 25 | 0.091549 | | 3 2 1 1 | 2 2 1 1 | 2 2 | 26 | -0.084084 | | 3 2 1 1 | 3 2 1 1 | 3 2 | 27 | -0.091617 | | 3 2 1 1 | 1 3 1 1 | 1 3 | 49 | 0.086046 | | 3 2 1 1 | 2 3 1 1 | 2 3 | 50 | -0.091617 | | 3 2 1 1 | 3 3 1 1 | 3 3 | 51 | -0.090155 | | 4 1 1 1 | 1 5 1 1 | 1 5 | 621 | 0.090421 | | 4 1 1 1 | 3 5 1 1 | 3 5 | 623 | 0.089905 | | 4 1 1 1 | 4 5 1 1 | 4 5 | 624 | -0.089050 | | 4 1 1 1 | 7 5 1 1 | 7 5 | 627 | 0.101559 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9583 Printed all single excitations greater than 0.181558 Printed all double excitations greater than 0.083885 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= 0.581521 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.305108 8.302419 2 0.553487 15.061149 3 0.581521 15.824004 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 -7.429208063326903 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.3024 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.4901 % Double Excitation Contribution : 8.5099 % ||T1||/||T2|| : 3.2789 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 1 | 1 | | 0.945836 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 1 1 1 | 1 1 | 577 | -0.096287 | | 4 1 1 1 | 3 1 1 1 | 3 1 | 579 | -0.096528 | | 4 1 1 1 | 4 1 1 1 | 4 1 | 580 | 0.096254 | | 4 1 1 1 | 7 1 1 1 | 7 1 | 583 | -0.119559 | | 4 1 1 1 | 9 1 1 1 | 9 1 | 585 | 0.084749 | | 4 1 1 1 | 10 1 1 1 | 10 1 | 586 | -0.074462 | | 4 1 1 1 | 2 2 1 1 | 2 2 | 589 | -0.080923 | | 4 1 1 1 | 4 2 1 1 | 4 2 | 591 | -0.066865 | | 4 1 1 1 | 5 2 1 1 | 5 2 | 592 | 0.058823 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9818 Printed all single excitations greater than 0.191301 Printed all double excitations greater than 0.058344 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.0611 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 66.9711 % Double Excitation Contribution : 33.0289 % ||T1||/||T2|| : 1.4240 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 2 1 | 2 | | 0.500970 | | 4 1 | 3 1 | 3 | | 0.626396 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | 0.143016 | | 3 2 1 1 | 1 2 1 1 | 1 2 | 25 | 0.143016 | | 3 2 1 1 | 2 2 1 1 | 2 2 | 26 | -0.181941 | | 3 2 1 1 | 3 2 1 1 | 3 2 | 27 | -0.153180 | | 3 2 1 1 | 2 3 1 1 | 2 3 | 50 | -0.153180 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.8742 Printed all single excitations greater than 0.163672 Printed all double excitations greater than 0.114941 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.8240 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 82.4082 % Double Excitation Contribution : 17.5918 % ||T1||/||T2|| : 2.1644 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 2 1 | 2 | | -0.807158 | | 4 1 | 3 1 | 3 | | 0.410712 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | 0.091549 | | 3 2 1 1 | 3 1 1 1 | 3 1 | 3 | 0.086046 | | 3 2 1 1 | 1 2 1 1 | 1 2 | 25 | 0.091549 | | 3 2 1 1 | 2 2 1 1 | 2 2 | 26 | -0.084084 | | 3 2 1 1 | 3 2 1 1 | 3 2 | 27 | -0.091617 | | 3 2 1 1 | 1 3 1 1 | 1 3 | 49 | 0.086046 | | 3 2 1 1 | 2 3 1 1 | 2 3 | 50 | -0.091617 | | 3 2 1 1 | 3 3 1 1 | 3 3 | 51 | -0.090155 | | 4 1 1 1 | 1 5 1 1 | 1 5 | 621 | 0.090421 | | 4 1 1 1 | 3 5 1 1 | 3 5 | 623 | 0.089905 | | 4 1 1 1 | 4 5 1 1 | 4 5 | 624 | -0.089050 | | 4 1 1 1 | 7 5 1 1 | 7 5 | 627 | 0.101559 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9583 Printed all single excitations greater than 0.181558 Printed all double excitations greater than 0.083885 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= 0.553487 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.305108 8.302419 2 0.553487 15.061149 Converged root to diff. -0.000000 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -7.457242479336382 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.3024 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.4901 % Double Excitation Contribution : 8.5099 % ||T1||/||T2|| : 3.2789 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 1 | 1 | | 0.945836 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 1 1 1 | 1 1 | 577 | -0.096287 | | 4 1 1 1 | 3 1 1 1 | 3 1 | 579 | -0.096528 | | 4 1 1 1 | 4 1 1 1 | 4 1 | 580 | 0.096254 | | 4 1 1 1 | 7 1 1 1 | 7 1 | 583 | -0.119559 | | 4 1 1 1 | 9 1 1 1 | 9 1 | 585 | 0.084749 | | 4 1 1 1 | 10 1 1 1 | 10 1 | 586 | -0.074462 | | 4 1 1 1 | 2 2 1 1 | 2 2 | 589 | -0.080923 | | 4 1 1 1 | 4 2 1 1 | 4 2 | 591 | -0.066865 | | 4 1 1 1 | 5 2 1 1 | 5 2 | 592 | 0.058823 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9818 Printed all single excitations greater than 0.191301 Printed all double excitations greater than 0.058344 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.0611 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 66.9711 % Double Excitation Contribution : 33.0289 % ||T1||/||T2|| : 1.4240 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 2 1 | 2 | | 0.500970 | | 4 1 | 3 1 | 3 | | 0.626396 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | 0.143016 | | 3 2 1 1 | 1 2 1 1 | 1 2 | 25 | 0.143016 | | 3 2 1 1 | 2 2 1 1 | 2 2 | 26 | -0.181941 | | 3 2 1 1 | 3 2 1 1 | 3 2 | 27 | -0.153180 | | 3 2 1 1 | 2 3 1 1 | 2 3 | 50 | -0.153180 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.8742 Printed all single excitations greater than 0.163672 Printed all double excitations greater than 0.114941 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.305108 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.305108 8.302419 Converged root to diff. 0.000000 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -7.705621255472646 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.3024 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.4901 % Double Excitation Contribution : 8.5099 % ||T1||/||T2|| : 3.2789 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 1 | 1 | | 0.945836 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 1 1 1 | 1 1 | 577 | -0.096287 | | 4 1 1 1 | 3 1 1 1 | 3 1 | 579 | -0.096528 | | 4 1 1 1 | 4 1 1 1 | 4 1 | 580 | 0.096254 | | 4 1 1 1 | 7 1 1 1 | 7 1 | 583 | -0.119559 | | 4 1 1 1 | 9 1 1 1 | 9 1 | 585 | 0.084749 | | 4 1 1 1 | 10 1 1 1 | 10 1 | 586 | -0.074462 | | 4 1 1 1 | 2 2 1 1 | 2 2 | 589 | -0.080923 | | 4 1 1 1 | 4 2 1 1 | 4 2 | 591 | -0.066865 | | 4 1 1 1 | 5 2 1 1 | 5 2 | 592 | 0.058823 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9818 Printed all single excitations greater than 0.191301 Printed all double excitations greater than 0.058344 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 2131 Converging for 3 roots. Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 4 MULTIPLICITY 3 CC3 excitation energies with Omega= 0.585144 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3049540048 8.2982205913 2 0.5648386428 15.3700413251 3 0.5851440418 15.9225793395 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -7.705775539896725 @@ 4 2 -7.445890901937468 @@ 4 3 -7.425585502910389 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.2982 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8857 % Double Excitation Contribution (+/-): 0.0000 % / 2.1143 % ||T1||/||T2|| : 6.8042 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 1 | 1 | | 0.977656 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 1 1 1 | 1 1 | (-) 577 | 0.049035 | | 4 1 1 1 | 3 1 1 1 | 3 1 | (-) 579 | 0.049343 | | 4 1 1 1 | 4 1 1 1 | 4 1 | (-) 580 | -0.048584 | | 4 1 1 1 | 7 1 1 1 | 7 1 | (-) 583 | 0.061382 | | 4 1 1 1 | 9 1 1 1 | 9 1 | (-) 585 | -0.043433 | | 4 1 1 1 | 10 1 1 1 | 10 1 | (-) 586 | 0.038503 | | 4 1 1 1 | 2 2 1 1 | 2 2 | (-) 589 | 0.041474 | | 4 1 1 1 | 4 2 1 1 | 4 2 | (-) 591 | 0.034470 | | 4 1 1 1 | 5 2 1 1 | 5 2 | (-) 592 | -0.030449 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9869 Printed all single excitations greater than 0.197874 Printed all double excitations greater than 0.029081 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.3700 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9610 % Double Excitation Contribution (+/-): 0.0000 % / 2.0390 % ||T1||/||T2|| : 6.9313 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 2 1 | 2 | | 0.741483 | | 4 1 | 3 1 | 3 | | 0.633327 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 5 1 1 | 1 5 | (-) 621 | 0.037123 | | 4 1 1 1 | 3 5 1 1 | 3 5 | (-) 623 | 0.037025 | | 4 1 1 1 | 4 5 1 1 | 4 5 | (-) 624 | -0.036899 | | 4 1 1 1 | 7 5 1 1 | 7 5 | (-) 627 | 0.043367 | | 4 1 1 1 | 9 5 1 1 | 9 5 | (-) 629 | -0.029879 | | 4 1 1 1 | 10 5 1 1 | 10 5 | (-) 630 | 0.030607 | | 4 1 1 1 | 2 6 1 1 | 2 6 | (-) 633 | 0.028631 | | 4 1 1 1 | 1 9 1 1 | 1 9 | (-) 665 | 0.030309 | | 4 1 1 1 | 3 9 1 1 | 3 9 | (-) 667 | 0.029895 | | 4 1 1 1 | 4 9 1 1 | 4 9 | (-) 668 | -0.029294 | | 4 1 1 1 | 7 9 1 1 | 7 9 | (-) 671 | 0.035308 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9816 Printed all single excitations greater than 0.197950 Printed all double excitations greater than 0.028559 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.9226 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8796 % Double Excitation Contribution (+/-): 0.0000 % / 2.1204 % ||T1||/||T2|| : 6.7941 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 2 1 | 2 | | -0.640698 | | 4 1 | 3 1 | 3 | | 0.749597 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 5 1 1 | 1 5 | (-) 621 | -0.032710 | | 4 1 1 1 | 3 5 1 1 | 3 5 | (-) 623 | -0.032771 | | 4 1 1 1 | 4 5 1 1 | 4 5 | (-) 624 | 0.032954 | | 4 1 1 1 | 7 5 1 1 | 7 5 | (-) 627 | -0.039339 | | 4 1 1 1 | 1 9 1 1 | 1 9 | (-) 665 | 0.035799 | | 4 1 1 1 | 3 9 1 1 | 3 9 | (-) 667 | 0.035840 | | 4 1 1 1 | 4 9 1 1 | 4 9 | (-) 668 | -0.034411 | | 4 1 1 1 | 7 9 1 1 | 7 9 | (-) 671 | 0.044370 | | 4 1 1 1 | 9 9 1 1 | 9 9 | (-) 673 | -0.031648 | | 4 1 1 1 | 2 10 1 1 | 2 10 | (-) 677 | 0.029546 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9924 Printed all single excitations greater than 0.197868 Printed all double excitations greater than 0.029124 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= 0.585144 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.304954 8.298221 2 0.564839 15.370041 3 0.585144 15.922579 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 -7.425585502910390 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.2982 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8857 % Double Excitation Contribution (+/-): 0.0000 % / 2.1143 % ||T1||/||T2|| : 6.8042 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 1 | 1 | | 0.977656 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 1 1 1 | 1 1 | (-) 577 | 0.049035 | | 4 1 1 1 | 3 1 1 1 | 3 1 | (-) 579 | 0.049343 | | 4 1 1 1 | 4 1 1 1 | 4 1 | (-) 580 | -0.048584 | | 4 1 1 1 | 7 1 1 1 | 7 1 | (-) 583 | 0.061382 | | 4 1 1 1 | 9 1 1 1 | 9 1 | (-) 585 | -0.043433 | | 4 1 1 1 | 10 1 1 1 | 10 1 | (-) 586 | 0.038503 | | 4 1 1 1 | 2 2 1 1 | 2 2 | (-) 589 | 0.041474 | | 4 1 1 1 | 4 2 1 1 | 4 2 | (-) 591 | 0.034470 | | 4 1 1 1 | 5 2 1 1 | 5 2 | (-) 592 | -0.030449 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9869 Printed all single excitations greater than 0.197874 Printed all double excitations greater than 0.029081 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.3700 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9610 % Double Excitation Contribution (+/-): 0.0000 % / 2.0390 % ||T1||/||T2|| : 6.9313 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 2 1 | 2 | | 0.741483 | | 4 1 | 3 1 | 3 | | 0.633327 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 5 1 1 | 1 5 | (-) 621 | 0.037123 | | 4 1 1 1 | 3 5 1 1 | 3 5 | (-) 623 | 0.037025 | | 4 1 1 1 | 4 5 1 1 | 4 5 | (-) 624 | -0.036899 | | 4 1 1 1 | 7 5 1 1 | 7 5 | (-) 627 | 0.043367 | | 4 1 1 1 | 9 5 1 1 | 9 5 | (-) 629 | -0.029879 | | 4 1 1 1 | 10 5 1 1 | 10 5 | (-) 630 | 0.030607 | | 4 1 1 1 | 2 6 1 1 | 2 6 | (-) 633 | 0.028631 | | 4 1 1 1 | 1 9 1 1 | 1 9 | (-) 665 | 0.030309 | | 4 1 1 1 | 3 9 1 1 | 3 9 | (-) 667 | 0.029895 | | 4 1 1 1 | 4 9 1 1 | 4 9 | (-) 668 | -0.029294 | | 4 1 1 1 | 7 9 1 1 | 7 9 | (-) 671 | 0.035308 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9816 Printed all single excitations greater than 0.197950 Printed all double excitations greater than 0.028559 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.9226 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8796 % Double Excitation Contribution (+/-): 0.0000 % / 2.1204 % ||T1||/||T2|| : 6.7941 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 2 1 | 2 | | -0.640698 | | 4 1 | 3 1 | 3 | | 0.749597 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 5 1 1 | 1 5 | (-) 621 | -0.032710 | | 4 1 1 1 | 3 5 1 1 | 3 5 | (-) 623 | -0.032771 | | 4 1 1 1 | 4 5 1 1 | 4 5 | (-) 624 | 0.032954 | | 4 1 1 1 | 7 5 1 1 | 7 5 | (-) 627 | -0.039339 | | 4 1 1 1 | 1 9 1 1 | 1 9 | (-) 665 | 0.035799 | | 4 1 1 1 | 3 9 1 1 | 3 9 | (-) 667 | 0.035840 | | 4 1 1 1 | 4 9 1 1 | 4 9 | (-) 668 | -0.034411 | | 4 1 1 1 | 7 9 1 1 | 7 9 | (-) 671 | 0.044370 | | 4 1 1 1 | 9 9 1 1 | 9 9 | (-) 673 | -0.031648 | | 4 1 1 1 | 2 10 1 1 | 2 10 | (-) 677 | 0.029546 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9924 Printed all single excitations greater than 0.197868 Printed all double excitations greater than 0.029124 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= 0.564839 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.304954 8.298221 2 0.564839 15.370041 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 -7.445890901937472 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.2982 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8857 % Double Excitation Contribution (+/-): 0.0000 % / 2.1143 % ||T1||/||T2|| : 6.8042 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 1 | 1 | | 0.977656 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 1 1 1 | 1 1 | (-) 577 | 0.049035 | | 4 1 1 1 | 3 1 1 1 | 3 1 | (-) 579 | 0.049343 | | 4 1 1 1 | 4 1 1 1 | 4 1 | (-) 580 | -0.048584 | | 4 1 1 1 | 7 1 1 1 | 7 1 | (-) 583 | 0.061382 | | 4 1 1 1 | 9 1 1 1 | 9 1 | (-) 585 | -0.043433 | | 4 1 1 1 | 10 1 1 1 | 10 1 | (-) 586 | 0.038503 | | 4 1 1 1 | 2 2 1 1 | 2 2 | (-) 589 | 0.041474 | | 4 1 1 1 | 4 2 1 1 | 4 2 | (-) 591 | 0.034470 | | 4 1 1 1 | 5 2 1 1 | 5 2 | (-) 592 | -0.030449 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9869 Printed all single excitations greater than 0.197874 Printed all double excitations greater than 0.029081 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.3700 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9610 % Double Excitation Contribution (+/-): 0.0000 % / 2.0390 % ||T1||/||T2|| : 6.9313 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 2 1 | 2 | | 0.741483 | | 4 1 | 3 1 | 3 | | 0.633327 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 5 1 1 | 1 5 | (-) 621 | 0.037123 | | 4 1 1 1 | 3 5 1 1 | 3 5 | (-) 623 | 0.037025 | | 4 1 1 1 | 4 5 1 1 | 4 5 | (-) 624 | -0.036899 | | 4 1 1 1 | 7 5 1 1 | 7 5 | (-) 627 | 0.043367 | | 4 1 1 1 | 9 5 1 1 | 9 5 | (-) 629 | -0.029879 | | 4 1 1 1 | 10 5 1 1 | 10 5 | (-) 630 | 0.030607 | | 4 1 1 1 | 2 6 1 1 | 2 6 | (-) 633 | 0.028631 | | 4 1 1 1 | 1 9 1 1 | 1 9 | (-) 665 | 0.030309 | | 4 1 1 1 | 3 9 1 1 | 3 9 | (-) 667 | 0.029895 | | 4 1 1 1 | 4 9 1 1 | 4 9 | (-) 668 | -0.029294 | | 4 1 1 1 | 7 9 1 1 | 7 9 | (-) 671 | 0.035308 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9816 Printed all single excitations greater than 0.197950 Printed all double excitations greater than 0.028559 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.304954 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.304954 8.298221 Converged root to diff. -0.000000 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -7.705775539896725 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.2982 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8857 % Double Excitation Contribution (+/-): 0.0000 % / 2.1143 % ||T1||/||T2|| : 6.8042 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 1 | 1 | | 0.977656 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 1 1 1 | 1 1 | (-) 577 | 0.049035 | | 4 1 1 1 | 3 1 1 1 | 3 1 | (-) 579 | 0.049343 | | 4 1 1 1 | 4 1 1 1 | 4 1 | (-) 580 | -0.048584 | | 4 1 1 1 | 7 1 1 1 | 7 1 | (-) 583 | 0.061382 | | 4 1 1 1 | 9 1 1 1 | 9 1 | (-) 585 | -0.043433 | | 4 1 1 1 | 10 1 1 1 | 10 1 | (-) 586 | 0.038503 | | 4 1 1 1 | 2 2 1 1 | 2 2 | (-) 589 | 0.041474 | | 4 1 1 1 | 4 2 1 1 | 4 2 | (-) 591 | 0.034470 | | 4 1 1 1 | 5 2 1 1 | 5 2 | (-) 592 | -0.030449 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9869 Printed all single excitations greater than 0.197874 Printed all double excitations greater than 0.029081 ******************************************************************************* ******************************************************************************* * * * * * SUMMARY OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* Total SCF energy: -7.9735657360 Total MP2 energy: -8.0032142296 Total CC2 energy: -8.0032826995 +=============================================================================+ | sym. | Exci. | CC2 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.1549355 | 4.21601 | 34004.416 | 96.14 | | ^1A1 | 2 | 0.2385496 | 6.49126 | 52355.581 | 95.81 | | ^1A1 | 3 | 0.2559244 | 6.96406 | 56168.912 | 96.12 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.1369535 | 3.72670 | 30057.824 | 99.50 | | ^3A1 | 2 | 0.2225902 | 6.05699 | 48852.907 | 99.28 | | ^3A1 | 3 | 0.2506457 | 6.82042 | 55010.378 | 98.89 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.1904663 | 5.18285 | 41802.517 | 95.56 | | ^1B1 | 2 | 0.2684359 | 7.30451 | 58914.865 | 95.61 | | ^1B1 | 3 | 0.3148461 | 8.56740 | 69100.722 | 95.98 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.1711447 | 4.65708 | 37561.910 | 99.45 | | ^3B1 | 2 | 0.2610621 | 7.10386 | 57296.514 | 98.97 | | ^3B1 | 3 | 0.3032883 | 8.25289 | 66564.079 | 99.18 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.1904663 | 5.18285 | 41802.517 | 95.56 | | ^1B2 | 2 | 0.2684359 | 7.30451 | 58914.865 | 95.61 | | ^1B2 | 3 | 0.3148461 | 8.56740 | 69100.722 | 95.98 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.1711447 | 4.65708 | 37561.910 | 99.45 | | ^3B2 | 2 | 0.2610621 | 7.10386 | 57296.514 | 98.97 | | ^3B2 | 3 | 0.3032883 | 8.25289 | 66564.079 | 99.18 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.3124142 | 8.50122 | 68566.980 | 95.64 | | ^1A2 | 2 | 0.5734566 | 15.60455 | 125859.171 | 95.11 | | ^1A2 | 3 | 0.5952727 | 16.19819 | 130647.246 | 95.68 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.3132686 | 8.52447 | 68754.511 | 99.13 | | ^3A2 | 2 | 0.5732687 | 15.59943 | 125817.925 | 99.22 | | ^3A2 | 3 | 0.5940849 | 16.16587 | 130386.572 | 99.20 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -7.8483471775 2 ^1A1 -7.7647331172 3 ^1A1 -7.7473583054 1 ^3A1 -7.8663291737 2 ^3A1 -7.7806924770 3 ^3A1 -7.7526369709 1 ^1B1 -7.8128164144 2 ^1B1 -7.7348468203 3 ^1B1 -7.6884366400 1 ^3B1 -7.8321380451 2 ^3B1 -7.7422205723 3 ^3B1 -7.6999944384 1 ^1B2 -7.8128164144 2 ^1B2 -7.7348468203 3 ^1B2 -7.6884366400 1 ^3B2 -7.8321380451 2 ^3B2 -7.7422205723 3 ^3B2 -7.6999944384 1 ^1A2 -7.6908685479 2 ^1A2 -7.4298261174 3 ^1A2 -7.4080100411 1 ^3A2 -7.6900140947 2 ^3A2 -7.4300140454 3 ^3A2 -7.4091977604 Total SCF energy: -7.9735657360 Total RSTAR energy: -8.0032826995 Total CCSD energy: -8.0107295388 +=============================================================================+ | sym. | Exci. | CCSD Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.1459789 | 3.97229 | 32038.668 | 91.30 | | ^1A1 | 2 | 0.2313593 | 6.29561 | 50777.494 | 91.54 | | ^1A1 | 3 | 0.2499997 | 6.80284 | 54868.587 | 92.48 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.1333860 | 3.62962 | 29274.847 | 98.76 | | ^3A1 | 2 | 0.2180067 | 5.93226 | 47846.947 | 98.36 | | ^3A1 | 3 | 0.2455849 | 6.68271 | 53899.664 | 97.94 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.1818081 | 4.94725 | 39902.261 | 90.95 | | ^1B1 | 2 | 0.2619972 | 7.12931 | 57501.744 | 91.68 | | ^1B1 | 3 | 0.3064214 | 8.33815 | 67251.717 | 91.49 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.1655101 | 4.50376 | 36325.273 | 98.41 | | ^3B1 | 2 | 0.2557561 | 6.95948 | 56131.964 | 97.98 | | ^3B1 | 3 | 0.2961606 | 8.05894 | 64999.745 | 98.03 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.1818081 | 4.94725 | 39902.261 | 90.95 | | ^1B2 | 2 | 0.2619972 | 7.12931 | 57501.744 | 91.68 | | ^1B2 | 3 | 0.3064214 | 8.33815 | 67251.717 | 91.49 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.1655101 | 4.50376 | 36325.273 | 98.41 | | ^3B2 | 2 | 0.2557561 | 6.95948 | 56131.964 | 97.98 | | ^3B2 | 3 | 0.2961606 | 8.05894 | 64999.745 | 98.03 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.3051083 | 8.30242 | 66963.529 | 91.49 | | ^1A2 | 2 | 0.5534871 | 15.06115 | 121476.368 | 66.97 | | ^1A2 | 3 | 0.5815215 | 15.82400 | 127629.211 | 82.41 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.3049540 | 8.29822 | 66929.667 | 97.89 | | ^3A2 | 2 | 0.5648386 | 15.37004 | 123967.751 | 97.96 | | ^3A2 | 3 | 0.5851440 | 15.92258 | 128424.271 | 97.88 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -7.8647506271 2 ^1A1 -7.7793702487 3 ^1A1 -7.7607298615 1 ^3A1 -7.8773435192 2 ^3A1 -7.7927228061 3 ^3A1 -7.7651445969 1 ^1B1 -7.8289214570 2 ^1B1 -7.7487323134 3 ^1B1 -7.7043081666 1 ^3B1 -7.8452194163 2 ^3B1 -7.7549734885 3 ^3B1 -7.7145689057 1 ^1B2 -7.8289214570 2 ^1B2 -7.7487323134 3 ^1B2 -7.7043081666 1 ^3B2 -7.8452194163 2 ^3B2 -7.7549734885 3 ^3B2 -7.7145689057 1 ^1A2 -7.7056212497 2 ^1A2 -7.4572424755 3 ^1A2 -7.4292080584 1 ^3A2 -7.7057755359 2 ^3A2 -7.4458908986 3 ^3A2 -7.4255854997 Total SCF energy: -7.9735657360 Total RSTAR energy: -8.0107295388 Total CC3 energy: -8.0107295447 +=============================================================================+ | sym. | Exci. | CC3 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.1459789 | 3.97229 | 32038.670 | 91.30 | | ^1A1 | 2 | 0.2313593 | 6.29561 | 50777.494 | 91.54 | | ^1A1 | 3 | 0.2499997 | 6.80284 | 54868.588 | 92.48 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.1333860 | 3.62962 | 29274.846 | 98.76 | | ^3A1 | 2 | 0.2180067 | 5.93227 | 47846.949 | 98.36 | | ^3A1 | 3 | 0.2455849 | 6.68271 | 53899.664 | 97.94 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.1818081 | 4.94725 | 39902.261 | 90.95 | | ^1B1 | 2 | 0.2619972 | 7.12931 | 57501.744 | 91.68 | | ^1B1 | 3 | 0.3064214 | 8.33815 | 67251.717 | 91.49 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.1655101 | 4.50376 | 36325.273 | 98.41 | | ^3B1 | 2 | 0.2557561 | 6.95948 | 56131.965 | 97.98 | | ^3B1 | 3 | 0.2961606 | 8.05894 | 64999.746 | 98.03 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.1818081 | 4.94725 | 39902.261 | 90.95 | | ^1B2 | 2 | 0.2619972 | 7.12931 | 57501.744 | 91.68 | | ^1B2 | 3 | 0.3064214 | 8.33815 | 67251.717 | 91.49 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.1655101 | 4.50376 | 36325.273 | 98.41 | | ^3B2 | 2 | 0.2557561 | 6.95948 | 56131.965 | 97.98 | | ^3B2 | 3 | 0.2961606 | 8.05894 | 64999.746 | 98.03 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.3051083 | 8.30242 | 66963.529 | 91.49 | | ^1A2 | 2 | 0.5534871 | 15.06115 | 121476.369 | 66.97 | | ^1A2 | 3 | 0.5815215 | 15.82400 | 127629.212 | 82.41 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.3049540 | 8.29822 | 66929.667 | 97.89 | | ^3A2 | 2 | 0.5648386 | 15.37004 | 123967.752 | 97.96 | | ^3A2 | 3 | 0.5851440 | 15.92258 | 128424.272 | 97.88 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -7.8647506238 2 ^1A1 -7.7793702588 3 ^1A1 -7.7607298624 1 ^3A1 -7.8773435326 2 ^3A1 -7.7927228040 3 ^3A1 -7.7651446019 1 ^1B1 -7.8289214623 2 ^1B1 -7.7487323190 3 ^1B1 -7.7043081730 1 ^3B1 -7.8452194202 2 ^3B1 -7.7549734930 3 ^3B1 -7.7145689088 1 ^1B2 -7.8289214623 2 ^1B2 -7.7487323190 3 ^1B2 -7.7043081730 1 ^3B2 -7.8452194202 2 ^3B2 -7.7549734930 3 ^3B2 -7.7145689088 1 ^1A2 -7.7056212555 2 ^1A2 -7.4572424793 3 ^1A2 -7.4292080633 1 ^3A2 -7.7057755399 2 ^3A2 -7.4458909019 3 ^3A2 -7.4255855029 1 a.u. = 27.21138 eV. 1 a.u. = 219474.62934 cm-1. ******************************************************************************* ******************************************************************************* * * * * * END OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* CPU and wall time for CC : 819.454 216.738 Date and time (Linux) : Sat Jan 18 07:30:32 2020 Host name : nazare108 .-------------------------------------. | End of Coupled Cluster Section (CC) | `-------------------------------------' Total CPU time used in DALTON: 13 minutes 44 seconds Total wall time used in DALTON: 3 minutes 38 seconds Date and time (Linux) : Sat Jan 18 07:30:32 2020 Host name : nazare108